This page lists papers that cite LAMMPS via either the recent 2022 Comp Phys Comm paper or the original 1995 J Comp Phys paper, both of which are discussed here.
This list is generated from the Thomson Reuters Web of Science bibliographic database. Most of the papers discuss simulation results generated with LAMMPS, but some describe other codes or algorithms and may only cite LAMMPS in passing.
If your paper is not listed here for some reason, feel free to send us the info. If the simulations in your paper produced cool pictures or animations, we'll be pleased to add them to the Pictures or Movies pages, if you send email to the developers.
Mechanical alloying and phase transition of immiscible Al/Zn system during high-pressure torsion, C Chen and AP Hua and JJ Yu and YL Chen and WX Ji and CH Qian, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 33, 3612-3624 (2023). (DOI: 10.1016/S1003-6326(23)66358-7) (abstract)
Effect of serrated grain boundary on tensile and creep properties of a precipitation strengthened high entropy alloy, JL Lee and PT Wang and KC Lo and PK Shen and NT Tsou and K Kakehi and H Murakami and CW Tsai and S Gorsse and AC Yeh, SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS, 24, 2158043 (2023). (DOI: 10.1080/14686996.2022.2158043) (abstract)
Determination of optimal potential parameters for the self-assembly of various lattice structures, JH Kim and S Cho, NANOCOMPOSITES, 9, 18-29 (2023). (DOI: 10.1080/20550324.2023.2170028) (abstract)
Molecular dynamics study on dynamic mechanical behaviour of FeCoCrCuNi high entropy alloy, Q Li and CL Jiang and Y Du, MATERIALS TECHNOLOGY, 38, 2200660 (2023). (DOI: 10.1080/10667857.2023.2200660) (abstract)
Calculation of Melting Temperature Using Nonequilibrium Thermodynamic Integration Methods, CT Nguyen and DT Ho and VH Ho and SY Kim, ADVANCED THEORY AND SIMULATIONS (2023). (DOI: 10.1002/adts.202300588) (abstract)
Integrated Ink Printing Paper Based Self-Powered Electrochemical Multimodal Biosensing (IFP-Multi) with ChatGPT-Bioelectronic Interface for Personalized Healthcare Management, CY Xiong and WH Dang and Q Yang and QS Zhou and MX Shen and QC Xiong and M An and X Jiang and YH Ni and XL Ji, ADVANCED SCIENCE (2023). (DOI: 10.1002/advs.202305962) (abstract)
Kinetically Stable and Highly Ordered Two-Dimensional CN2 Crystal Structures, K Nolkemper and M Antonietti and TD Kühne and SA Ghasemi, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 330-338 (2023). (DOI: 10.1021/acs.jpcc.3c03539) (abstract)
MD Simulation of Water Using a Rigid Body Description Requires a Small Time Step to Ensure Equipartition, DN Asthagiri and TL Beck, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 368-374 (2023). (DOI: 10.1021/acs.jctc.3c01153) (abstract)
pSPICA Force Field Extended for Proteins and Peptides, Y Miyazaki and W Shinoda, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64, 532-542 (2023). (DOI: 10.1021/acs.jcim.3c01611) (abstract)
Comparison of the Interaction and Structure of Lignin in Pure Systems and in Asphalt Media by Molecular Dynamics Simulations, G Rucker and LQ Zhang, BIOMACROMOLECULES, 25, 626-643 (2023). (DOI: 10.1021/acs.biomac.3c00776) (abstract)
Molecular dynamics investigation of the effects of thin periodic defective graphene on the interfacial thermal resistance at liquid-solid interfaces, ZW Jiang and M Shibahara, NUMERICAL HEAT TRANSFER PART A-APPLICATIONS (2023). (DOI: 10.1080/10407782.2023.2300355) (abstract)
Correlated Hybrid DNA Structures Explored by the oxDNA Model, YP Qiao and CL Ren, LANGMUIR, 40, 109-117 (2023). (DOI: 10.1021/acs.langmuir.3c02231) (abstract)
Strain induced electrochemical behaviors of ionic liquid electrolytes in an electrochemical double layer capacitor: Insights from molecular dynamics simulations, T Roy and S Goel and LT Costa and MM Titirici and GJ Offer and M Marinescu and HZ Wang, JOURNAL OF CHEMICAL PHYSICS, 159, 244308 (2023). (DOI: 10.1063/5.0166976) (abstract)
Unveiling the Influence of Ionic Liquid on the Interfacial Structure and Capacitive Performance of Water-in-Salt Electrolytes at Graphite Electrodes, HS Dhattarwal and HK Kashyap, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 536-542 (2023). (DOI: 10.1021/acs.jpcc.3c06538) (abstract)
Hydrogen irradiation-driven computational surface chemistry of lithium oxide and hydroxide, PS Krstic and S Dwivedi and ET Ostrowski and S Abe and A Maan and ACT van Duin and BE Koel, JOURNAL OF CHEMICAL PHYSICS, 159, 244703 (2023). (DOI: 10.1063/5.0177460) (abstract)
Direct measurement of the structural change associated with amorphous solidification using static scattering of coherent radiation, CF Petersen and P Harrowell, JOURNAL OF CHEMICAL PHYSICS, 159, 244506 (2023). (DOI: 10.1063/5.0177251) (abstract)
Coherent and incoherent phonon transport in periodic nitrogen-doped graphene, X Li and YG Liu and HX Li, JOURNAL OF APPLIED PHYSICS, 134, 244301 (2023). (DOI: 10.1063/5.0174005) (abstract)
Self-Organized States from Solutions of Active Ring Polymers in Bulk and under Confinement, JP Miranda and E Locatelli and C Valeriani, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1636-1645 (2023). (DOI: 10.1021/acs.jctc.3c00818) (abstract)
Molecular Design of Functional Polymers for Silica Scale Inhibition, M Kaneda and DP Dong and YA Chen and XW Zhang and YZ Xue and VS Bryantsev and M Elimelech and MJ Zhong, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 58, 871-882 (2023). (DOI: 10.1021/acs.est.3c06504) (abstract)
Origami Metamaterials Enable Low-Stress-Driven Giant Elastocaloric Effect, J Cai and B Yang and A Akbarzadeh, ACS NANO, 18, 894-908 (2023). (DOI: 10.1021/acsnano.3c09516) (abstract)
Molecular Simulation of Lithium Carbonate Reactive Vapor-Liquid Equilibria Using a Deep Potential Model, D Kussainova and AZ Panagiotopoulos, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 69, 204-214 (2023). (DOI: 10.1021/acs.jced.3c00580) (abstract)
Direct Visualization of Aluminum Particle Wetting on Carbon Using In Situ Laser Heating TEM, S Kumari and V Ortalan, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 508-515 (2023). (DOI: 10.1021/acs.jpcc.3c06492) (abstract)
Impact of crystalline orientation on Cu-Cu solid-state bonding behavior by molecular dynamics simulations, H Tatsumi and CR Kao and H Nishikawa, SCIENTIFIC REPORTS, 13, 23030 (2023). (DOI: 10.1038/s41598-023-50427-3) (abstract)
Self-Assembly of Star-Polyelectrolytes in Various Solution Conditions, JJ Zhang and B Li, MACROMOLECULES, 57, 396-408 (2023). (DOI: 10.1021/acs.macromol.3c01580) (abstract)
Tip Growth of Quasi-Metallic Bilayer Graphene Nanoribbons with Armchair Chirality, S Lou and B Lyu and JJ Chen and XL Zhou and WW Jiang and L Qiu and PY Shen and SQ Ma and ZC Zhang and YF Xie and ZH Wu and Y Chen and KQ Xu and Q Liang and K Watanabe and T Taniguchi and LD Xian and GY Zhang and WE Ouyang and F Ding and ZW Shi, NANO LETTERS, 24, 156-164 (2023). (DOI: 10.1021/acs.nanolett.3c03534) (abstract)
Hydrophilic and Apolar Hydration in Densely Grafted Cationic Brushes and Counterions with Large Mobilities, R Ishraaq and TS Akash and A Bera and S Das, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 381-392 (2023). (DOI: 10.1021/acs.jpcb.3c07520) (abstract)
Kinetics of hydrogen and vacancy diffusion in iron: A kinetic activation relaxation technique (k-ART) study, A Khosravi and J Song and N Mousseau, PHYSICAL REVIEW MATERIALS, 7, 123605 (2023). (DOI: 10.1103/PhysRevMaterials.7.123605) (abstract)
Pressure-induced one-dimensional oxygen ion diffusion channel in lead apatite, R He and HY Wu and XJ Qin and XJ Chen and ZC Zhong, PHYSICAL REVIEW B, 108, 224114 (2023). (DOI: 10.1103/PhysRevB.108.224114) (abstract)
Modeling single-molecule stretching experiments using statistical thermodynamics, MR Buche and JM Rimsza, PHYSICAL REVIEW E, 108, 064503 (2023). (DOI: 10.1103/PhysRevE.108.064503) (abstract)
Atomistic Mechanism of Friction-Force Independence on the Normal Load and Other Friction Laws for Dynamic Structural Superlubricity, NV Brilliantov and AA Tsukanov and AK Grebenko and AG Nasibulin and IA Ostanin, PHYSICAL REVIEW LETTERS, 131, 266201 (2023). (DOI: 10.1103/PhysRevLett.131.266201) (abstract)
Metal-Organic Framework Glass as a Functional Filler Enables Enhanced Performance of Solid-State Polymer Electrolytes for Lithium Metal Batteries, JW Ding and T Du and EH Thomsen and D Andresen and MR Fischer and AK Moller and AR Petersen and AK Pedersen and LR Jensen and SW Wang and MM Smedskjaer, ADVANCED SCIENCE (2023). (DOI: 10.1002/advs.202306698) (abstract)
Structural Properties of Cyclic Polyelectrolytes in a Dilute Good Solvent, A Grzyb and K Haydukivska and JS Klos and A Erbas and J Paturej, MACROMOLECULES, 57, 226-238 (2023). (DOI: 10.1021/acs.macromol.3c01981) (abstract)
Multi-stable straw-like carbon nanotubes for mechanical programmability at microscale, J Liu and Y Ma and WJ Ren and F Pan and S Guo and YL Chen and B Ding, INTERNATIONAL JOURNAL OF SMART AND NANO MATERIALS (2023). (DOI: 10.1080/19475411.2023.2296901) (abstract)
Plasticity in diamond nanoparticles: dislocations and amorphization during loading and dislocation multiplication during unloading, F Aquistapace and D Castillo-Castro and RI González and N Amigo and GG Vidable and DR Tramontina and FJ Valencia and EM Bringa, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-09223-7) (abstract)
Stability and Speciation of Hydrated Magnetite {111} Surfaces from Ab Initio Simulations with Relevance for Geochemical Redox Processes, AS Katheras and K Karalis and M Krack and AC Scheinost and SV Churakov, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 58, 935-946 (2023). (DOI: 10.1021/acs.est.3c07202) (abstract)
Auxetic polymer networks: The role of crosslinking, density, and disorder, A Ninarello and J Ruiz-Franco and E Zaccarelli, JOURNAL OF CHEMICAL PHYSICS, 159, 234902 (2023). (DOI: 10.1063/5.0178409) (abstract)
Finite-temperature screw dislocation core structures and dynamics in α-titanium, AW Liu and TQ Wen and J Han and DJ Srolovitz, NPJ COMPUTATIONAL MATERIALS, 9, 228 (2023). (DOI: 10.1038/s41524-023-01181-7) (abstract)
Substantial toughening by thick nanoscale amorphous intergranular films in nanocrystalline materials, YJ Huang and F Qin and KQ Dai and SH Chen and JJ Li and JJ Li, JOURNAL OF APPLIED PHYSICS, 134, 235101 (2023). (DOI: 10.1063/5.0174295) (abstract)
Modeling nuclear quantum effects on long-range electrostatics in nonuniform fluids, RC Remsing, JOURNAL OF CHEMICAL PHYSICS, 159, 234101 (2023). (DOI: 10.1063/5.0175808) (abstract)
Mode-coupling theory of lattice dynamics for classical and quantum crystals, A Castellano and JPA Batista and MJ Verstraete, JOURNAL OF CHEMICAL PHYSICS, 159, 234501 (2023). (DOI: 10.1063/5.0174255) (abstract)
Natural aging and vacancy trapping in Al-6xxx, ACP Jain and M Ceriotti and WA Curtin, JOURNAL OF MATERIALS RESEARCH (2023). (DOI: 10.1557/s43578-023-01245-w) (abstract)
Microstructure and magnetization evolution in bcc iron via direct first-principles predictions of radiation effects, E Mansouri and P Olsson, PHYSICAL REVIEW MATERIALS, 7, 123604 (2023). (DOI: 10.1103/PhysRevMaterials.7.123604) (abstract)
Computational Modeling of Hydrated Polyamine-Based Anion Exchange Membranes via Molecular Dynamics Simulation, E Tomasino and B Mukherjee and VD Neelalochana and P Scardi and N Ataollahi, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 623-634 (2023). (DOI: 10.1021/acs.jpcc.3c07118) (abstract)
Nanotube Slidetronics, W Cao and M Urbakh and O Hod, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 9-14 (2023). (DOI: 10.1021/acs.jpclett.3c02681) (abstract)
Analyzing the Li-Al-O Interphase of Atomic Layer-Deposited Al2O3 Films on Layered Oxide Cathodes Using Atomistic Simulations, JA Nguyen and A Becker and K Kanhaiya and H Heinz and AW Weimer, ACS APPLIED MATERIALS & INTERFACES, 16, 1861-1875 (2023). (DOI: 10.1021/acsami.3c15080) (abstract)
Development of NaCl-MgCl2-CaCl2 Ternary Salt for High-Temperature Thermal Energy Storage Using Machine Learning, WH Dong and HQ Tian and WG Zhang and JJ Zhou and XC Pang, ACS APPLIED MATERIALS & INTERFACES, 16, 530-539 (2023). (DOI: 10.1021/acsami.3c13412) (abstract)
Reversible-to-irreversible transition of colloidal polycrystals under cyclic athermal quasistatic deformation, Khushika and L Laurson and PK Jana, PHYSICAL REVIEW E, 108, 064612 (2023). (DOI: 10.1103/PhysRevE.108.064612) (abstract)
Phononic dynamics in sliding friction, Y Tao and ZY Wei and Y Dong and ZQ Duan and YJ Kan and Y Zhang and YF Chen, PHYSICAL REVIEW B, 108, 214313 (2023). (DOI: 10.1103/PhysRevB.108.214313) (abstract)
Programmable oscillation of C60 inside carbon nanotubes subjected to strain gradient, M Vaezi, JOURNAL OF APPLIED PHYSICS, 134, 234301 (2023). (DOI: 10.1063/5.0180180) (abstract)
Effect of chemical short-range ordering on thermodynamics, structure, and dynamics of ZrCu-based metallic glass-forming liquids, KG Soni and JP Anadani and KN Lad, JOURNAL OF APPLIED PHYSICS, 134, 235103 (2023). (DOI: 10.1063/5.0169819) (abstract)
Inhaled SARS-CoV-2 vaccine for single-dose dry powder aerosol immunization, T Ye and ZG Jiao and X Li and ZL He and YY Li and FM Yang and X Zhao and YC Wang and WJ Huang and M Qin and YM Feng and YF Qiu and WH Yang and LF Hu and YL Hu and Y Zhai and ER Wang and D Yu and S Wang and H Yue and YS Wang and HL Wang and L Zhu and GH Ma and W Wei, NATURE, 624, 630-+ (2023). (DOI: 10.1038/s41586-023-06809-8) (abstract)
Freezing of water confined between calcium-silicate-hydrate layers: a coarse-grained molecular dynamics study, ZY Wang and R Yu and ZC Yu and Y Feng and EL Dong, JOURNAL OF SUSTAINABLE CEMENT-BASED MATERIALS (2023). (DOI: 10.1080/21650373.2023.2297381) (abstract)
Predicting the Raman Spectra of Liquid Water with a Monomer-Field Model, RA Lacour and JP Heindel and T Head-Gordon, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 11742-11749 (2023). (DOI: 10.1021/acs.jpclett.3c02873) (abstract)
Assessing the invasive potential of different source populations of ragweed (Ambrosia artemisiifolia L.) through genomically informed species distribution modelling, AR Putra and KA Hodgins and A Fournier- Level, EVOLUTIONARY APPLICATIONS (2023). (DOI: 10.1111/eva.13632) (abstract)
Developing an Implicit Solvation Machine Learning Model for Molecular Simulations of Ionic Media, A Coste and E Slejko and J Zavadlav and M Praprotnik, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 411-420 (2023). (DOI: 10.1021/acs.jctc.3c00984) (abstract)
Microstructure determination of PdRu immiscible alloys based on electron-pair distribution function and local elemental segregation, Z Hu and H Li and WB Zhao and W Zhou and S Hu, CELL REPORTS PHYSICAL SCIENCE, 4, 101713 (2023). (DOI: 10.1016/j.xcrp.2023.101713) (abstract)
Ultrahigh Oxygen Ion Mobility in Ferroelectric Hafnia, LY Ma and J Wu and TY Zhu and YW Huang and QY Lu and S Liu, PHYSICAL REVIEW LETTERS, 131, 256801 (2023). (DOI: 10.1103/PhysRevLett.131.256801) (abstract)
Nanofibrous Membranes from Catalytic Arene-Norbornene Annulation (CANAL)-Based Polymers for Scavenging Organic Micropollutants, MA Abdulhamid and F Topuz and DG Oldal and T Holtzl and G Szekely, ACS APPLIED POLYMER MATERIALS (2023). (DOI: 10.1021/acsapm.3c02561) (abstract)
Deep Charge: Deep learning model of electron density from a one-shot functional calculation, TYZ Lv and ZC Zhong and YH Liang and F Li and J Huang and RK Zheng, PHYSICAL REVIEW B, 108, 235159 (2023). (DOI: 10.1103/PhysRevB.108.235159) (abstract)
RNA-mediated symmetry breaking enables singular olfactory receptor choice, AD Pourmorady and EV Bashkirova and AM Chiariello and H Belagzhal and A Kodra and R Duffié and J Kahiapo and K Monahan and J Pulupa and I Schieren and A Osterhoudt and J Dekker and M Nicodemi and S Lomvardas, NATURE (2023). (DOI: 10.1038/s41586-023-06845-4) (abstract)
Regulation of thermal conductivity of bilayer graphene nanoribbon through interlayer covalent bond and tensile strain, YL Li and L Zhe and SY Li and RL Zhang, ACTA PHYSICA SINICA, 72, 243101 (2023). (DOI: 10.7498/aps.72.20231230) (abstract)
Anomalous Water Wetting on a Hydrophilic Substrate under a High Electric Field, QH Xu and YT Shen and C Zhang and RL Xu and QF Gu and HZ Guo and S Meng, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 11735-11741 (2023). (DOI: 10.1021/acs.jpclett.3c03104) (abstract)
Predicting Ion Diffusion from the Shape of Potential Energy Landscapes, H Gustafsson and M Kozdra and B Smit and S Barthel and A Mace, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 18-29 (2023). (DOI: 10.1021/acs.jctc.3c01005) (abstract)
Reactive Simulations of Silica Functionalization with Aromatic Hydrocarbons, SR Garcia and YS Zholdassov and AB Braunschweig and A Martini, LANGMUIR, 40, 561-567 (2023). (DOI: 10.1021/acs.langmuir.3c02785) (abstract)
Molecular Dynamics Simulations of Calcite Fracture in Water, QY Wang and J Rimsza and JA Harvey and P Newell and M Grünwald and AG Ilgen, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 375-383 (2023). (DOI: 10.1021/acs.jpcc.3c05702) (abstract)
Modulation of interface modes for resonance-induced enhancement of the interfacial thermal conductance in pillar-based Si/Ge nanowires, YZ Liu and YN Liu and JC Yue and L Xiong and LL Nian and SQ Hu, PHYSICAL REVIEW B, 108, 235426 (2023). (DOI: 10.1103/PhysRevB.108.235426) (abstract)
Thermophysical properties and atomic structure of liquid Zr-Nb alloys investigated by electrostatic levitation and molecular dynamics simulation, DD Zuo and J Chang and Q Wang and HP Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 505903 (2023). (DOI: 10.1088/1361-648X/acf5bc) (abstract)
Effect of grain boundaries, cure, and temperature on the thermomechanical properties of epoxy/graphene composites, QY Ding and N Ding and XF Chen and WY Guo and F Zaïri, POLYMER COMPOSITES (2023). (DOI: 10.1002/pc.27998) (abstract)
Peridynamic assessment of mechanical and thermal characteristics of a defected PMMA/HA composite beam, S Akhlaghi-Fard and KH Safari and MM Mashhadi, JOURNAL OF APPLIED POLYMER SCIENCE (2023). (DOI: 10.1002/app.55062) (abstract)
Effect of heat treatment paths on the aging and rejuvenation of metallic glasses, SY Yuan and AY Liang and C Liu and L Tian and N Mousseau and PS Branicio, PHYSICAL REVIEW MATERIALS, 7, 123603 (2023). (DOI: 10.1103/PhysRevMaterials.7.123603) (abstract)
Close-Packed Ices in Nanopores, K Mochizuki and Y Adachi and K Koga, ACS NANO, 18, 347-354 (2023). (DOI: 10.1021/acsnano.3c07084) (abstract)
Hydrophobically gated memristive nanopores for neuromorphic applications, G Paulo and K Sun and G Di Muccio and A Gubbiotti and BM della Rocca and J Geng and G Maglia and M Chinappi and A Giacomello, NATURE COMMUNICATIONS, 14, 8390 (2023). (DOI: 10.1038/s41467-023-44019-y) (abstract)
Computational Prediction of Coiled-Coil Protein Gelation Dynamics and Structure, D Britton and LF Christians and CL Liu and J Legocki and YX Xiao and M Meleties and L Yang and M Cammer and SH Jia and ZH Zhang and F Mahmoudinobar and Z Kowalski and PD Renfrew and R Bonneau and DJ Pochan and AJ Pak and JK Montclare, BIOMACROMOLECULES, 25, 258-271 (2023). (DOI: 10.1021/acs.biomac.3c00968) (abstract)
Synthesis and Characterization of the New Li1+x Al1+x Si1-x O4 (x=0-0.25) Solid Electrolyte for Lithium-Ion Batteries, JG Ryu and R Balasubramaniam and V Aravindan and S Park and SJ Cho and YS Lee, ACS APPLIED MATERIALS & INTERFACES, 16, 761-771 (2023). (DOI: 10.1021/acsami.3c15221) (abstract)
Kibble-Zurek scaling of nonequilibrium phase transition in barium titanate, N Baradwaj and A Krishnamoorthy and KI Nomura and A Nakano and RK Kalia and P Vashishta, APPLIED PHYSICS LETTERS, 123, 252901 (2023). (DOI: 10.1063/5.0176312) (abstract)
Giant twist-angle dependence of thermal conductivity in bilayer graphene originating from strong interlayer coupling, HF Feng and B Liu and ZX Guo, PHYSICAL REVIEW B, 108, L241405 (2023). (DOI: 10.1103/PhysRevB.108.L241405) (abstract)
Chemical Potential of a Flexible Polymer Liquid in a Coarse-Grained Representation, M Dinpajooh and J Millis and JP Donley and MG Guenza, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 1275-1288 (2023). (DOI: 10.1021/acs.jpcb.3c06795) (abstract)
Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles, AR Tan and S Urata and S Goldman and JCB Dietschreit and R Gómez-Bombarelli, NPJ COMPUTATIONAL MATERIALS, 9, 225 (2023). (DOI: 10.1038/s41524-023-01180-8) (abstract)
The innate interfacial elastic strain field of a transformable B2 precipitate embedded in an amorphous matrix, XL Fu and YJ Lin and MX Zhu and K Wang and JQ Wu and X Tong and WL Song and MJ Tan and YZ Yang and J Shen and G Wang and CH Shek and RO Ritchie, NPJ COMPUTATIONAL MATERIALS, 9, 226 (2023). (DOI: 10.1038/s41524-023-01182-6) (abstract)
Feasible Molecular Dynamics Simulation and Consistency of Critical Carbon Dioxide Thermophysical Properties, LX Yi, ACS OMEGA, 9, 811-816 (2023). (DOI: 10.1021/acsomega.3c06752) (abstract)
Cracking polymer coatings of paper-like surfaces: Control via block structure and, K Hasheminejad and A Scacchi and SJ Nikkhah and M Sammalkorpi, APPLIED SURFACE SCIENCE, 640, 158324 (2023). (DOI: 10.23729/63ca8eab-1ab9-4197-acea-f5c811954ce4) (abstract)
Many-body potential for simulating the self-assembly of polymer-grafted nanoparticles in a polymer matrix, YL Zhou and SL Bore and AR Tao and F Paesani and G Arya, NPJ COMPUTATIONAL MATERIALS, 9, 224 (2023). (DOI: 10.1038/s41524-023-01166-6) (abstract)
Friction and wear study of metallic contacts under dry sliding conditions: A molecular dynamics simulation-based approach, S Kumar and A Rajput and SK Paul and M Tiwari and DK Prajapati, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART J-JOURNAL OF ENGINEERING TRIBOLOGY (2023). (DOI: 10.1177/13506501231220076) (abstract)
Correlating Young's Modulus with High Thermal Conductivity in Organic Conjugated Small Molecules, JH Zeng and T Liang and JJ Zhang and DQ Liu and S Li and XH Lu and M Han and YM Yao and JB Xu and R Sun and LJ Li, SMALL (2023). (DOI: 10.1002/smll.202309338) (abstract)
An elastomer with ultrahigh strain-induced crystallization, CM Hartquist and ST Lin and JH Zhang and S Wang and M Rubinstein and XH Zhao, SCIENCE ADVANCES, 9, eadj0411 (2023). (DOI: 10.1126/sciadv.adj0411) (abstract)
Anomalous Concentration Dependence of Viscosity: Hidden Role of Cross- Correlations in Aqueous Electrolyte Solutions, S Kumar and B Bagchi, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 11031-11044 (2023). (DOI: 10.1021/acs.jpcb.3c05117) (abstract)
Evaluating shock sensitivity and decomposition of energetic materials by ReaxFF molecular dynamics, J Jiang and QY Xia and SY Xu and FQ Zhao and XH Ju, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-09179-8) (abstract)
Theoretical Study of Microgel Functional Groups' Mobility, AV Sergeev and VY Rudyak and EY Kozhunova and AV Chertovich and AR Khokhlov, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 11083-11090 (2023). (DOI: 10.1021/acs.jpcb.3c06599) (abstract)
Shear banding in monodisperse polymer melt, F Peng and RK Cao and C Nie and TY Xu and LB Li, JOURNAL OF CHEMICAL PHYSICS, 159, 224902 (2023). (DOI: 10.1063/5.0178170) (abstract)
Can a coarse-grained water model capture the key physical features of the hydrophobic effect?, K Ghosh and TD Loose and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 159, 224105 (2023). (DOI: 10.1063/5.0176716) (abstract)
Disclosing the Interfacial Electrolyte Structure of Na-Insertion Electrode Materials: Origins of the Desolvation Phenomenon, K Goloviznina and E Bendadesse and O Sel and JM Tarascon and M Salanne, ACS APPLIED MATERIALS & INTERFACES, 15, 59380-59388 (2023). (DOI: 10.1021/acsami.3c12815) (abstract)
Exploring mechanical properties and failure mechanisms of aramid and PBO crystals through molecular dynamics simulations, HL Yang and M Zhou and B Li and HW Pei and YW Sun and ZY Lu and ZY Sun, JOURNAL OF CHEMICAL PHYSICS, 159, 224901 (2023). (DOI: 10.1063/5.0175010) (abstract)
A consistent comparison of lattice thermal conductivities and phonon properties of single layer and bilayer graphene systems, K Abhikeern and A Singh, JOURNAL OF APPLIED PHYSICS, 134, 224305 (2023). (DOI: 10.1063/5.0180141) (abstract)
Surfactant-Aided Stabilization of Individual Carbon Nanotubes in Water around the Critical Micelle Concentration, P Wang and RP Misra and CY Zhang and D Blankschtein and YH Wang, LANGMUIR, 40, 159-169 (2023). (DOI: 10.1021/acs.langmuir.3c02296) (abstract)
Large-scale molecular dynamics simulations of bubble collapse in water: Effects of system size, water model, and nitrogen, JL Chen and JL Prelesnik and BY Liang and YZS Sun and M Bhatt and C Knight and K Mahesh and JI Siepmann, JOURNAL OF CHEMICAL PHYSICS, 159, 224505 (2023). (DOI: 10.1063/5.0181781) (abstract)
Bioinspired, heredity-derived hierarchical bulk multifunctional copper alloys, PJ Shi and Z Shen and HG Wang and Z Li and YJ Gu and Y Li and J Yan and ZZ Lin and MY Wang and YP Yang and CY Ling and B Ding and N Min and JC Peng and JH Luan and TS Liu and WL Ren and ZS Lei and YT Zhou and Y Liu and NN Liang and PAV Aken and Y Ren and YB Zhong and C Liu and HJ Gao and YT Zhu, MATERIALS TODAY, 71, 22-37 (2023). (DOI: 10.1016/j.mattod.2023.11.003) (abstract)
Using Metadynamics to Reveal Extractant Conformational Free Energy Landscapes, XY Wang and MJ Servis, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 263-272 (2023). (DOI: 10.1021/acs.jpcb.3c06637) (abstract)
Data Efficient and Stability Indicated Sampling for Developing Reactive Machine Learning Potential to Achieve Ultralong Simulation in Lithium- Metal Batteries, LK Xu and W Shao and HS Jin and Q Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 24106-24117 (2023). (DOI: 10.1021/acs.jpcc.3c05522) (abstract)
Disentangling Cation and Anion Dynamics in Li3PS4 Solid Electrolytes, FN Forrester and JA Quirk and T Famprikis and JA Dawson, CHEMISTRY OF MATERIALS, 34, 10561-10571 (2023). (DOI: 10.1021/acs.chemmater.2c02637) (abstract)
Diffuson-Dominated and Ultra Defect-Tolerant Two-Channel Thermal Transport in Hybrid Halide Perovskites, ZL Cai and SC Lin and MR Ahmadian-Yazdi and CY Zhao, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202307648) (abstract)
Ultralow Lattice Thermal Transport and Considerable Wave-like Phonon Tunneling in Chalcogenide Perovskite BaZrS3, Y Wu and Y Chen and ZX Fang and YM Ding and QQ Li and K Xue and HZ Shao and H Zhang and LJ Zhou, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 11465-11473 (2023). (DOI: 10.1021/acs.jpclett.3c02940) (abstract)
Quantifying the Relevance of Long-Range Forces for Crystal Nucleation in Water, RJ Zhao and ZY Zou and JD Weeks and P Tiwary, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 9093-9101 (2023). (DOI: 10.1021/acs.jctc.3c01120) (abstract)
Derived Coarse-Grained Potentials for Semicrystalline Polymers with a Blended Multistate Iterative Boltzmann Inversion Method, O Eghlidos and J Oswald, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 9445-9456 (2023). (DOI: 10.1021/acs.jctc.3c00935) (abstract)
Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties, G Prampolini and A Andersen and BI Poulter and M Khalil and N Govind and E Biasin and M Pastore, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1306-1323 (2023). (DOI: 10.1021/acs.jctc.3c01084) (abstract)
Microstructural mechanisms of hysteresis and transformation width in NiTi alloy from molecular dynamics simulations, G Plummer and M Mendelev and O Benafan and JW Lawson, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 495404 (2023). (DOI: 10.1088/1361-648X/acf6a3) (abstract)
Machine learning molecular dynamics simulation of CO-driven formation of Cu clusters on the Cu(111) surface, HH Halim and R Ueda and Y Morikawa, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 495001 (2023). (DOI: 10.1088/1361-648X/acf2d8) (abstract)
An empirical potential for simulating hydrogen isotope retention in highly irradiated tungsten, DR Mason and D Nguyen-Manh and VW Lindblad and FG Granberg and MY Lavrentiev, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 495901 (2023). (DOI: 10.1088/1361-648X/acf25f) (abstract)
Thermodynamics of Water and Ice from a Fast and Scalable First- Principles Neuroevolution Potential, ZK Chen and ML Berrens and KT Chan and ZY Fan and D Donadio, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 69, 128-140 (2023). (DOI: 10.1021/acs.jced.3c00561) (abstract)
Development of Poly(vinylpyrrolidone)-co-poly(cyclohexyl vinyl ether) as Kinetic Hydrate Inhibitors through Molecular Simulation and Experiment, LW Cheng and YF Li and JL Cui and B Liu and GJ Chen, ENERGY & FUELS, 37, 19513-19525 (2023). (DOI: 10.1021/acs.energyfuels.3c03716) (abstract)
Engineering the fracture resistance of 2H-transition metal dichalcogenides using vacancies: An in-silico investigation based on HRTEM images, H Nguyen and X Zhang and JG Wen and X Zhang and PM Ajayan and HD Espinosa, MATERIALS TODAY, 70, 17-32 (2023). (DOI: 10.1016/j.mattod.2023.10.002) (abstract)
Carbon Nanotube-Directed 7 GPa Heterocyclic Aramid Fiber and Its Application in Artificial Muscles, D Yan and JJ Luo and SJ Wang and XC Han and XD Lei and K Jiao and XQ Wu and L Qian and XS Zhang and XX Zhao and JT Di and Z Zhang and ZF Gao and J Zhang, ADVANCED MATERIALS (2023). (DOI: 10.1002/adma.202306129) (abstract)
Light-Augmented Multi-ion Interaction in MXene Membrane for Simultaneous Water Treatment and Osmotic Power Generation, JX Xia and HF Gao and SF Pan and T Huang and L Zhang and KY Sui and J Gao and XL Liu and L Jiang, ACS NANO, 17, 25269-25278 (2023). (DOI: 10.1021/acsnano.3c08487) (abstract)
Surface Morphologies of Polyzwitterionic Brushes Induced by Electrostatic Strength and Counterion Valence, QH Hao and F Yang and C Qing and HG Tan, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 44, 20230279 (2023). (DOI: 10.7503/cjcu20230279) (abstract)
Enhancing the impact property of high-entropy alloys with graphene layers: a molecular dynamics study, QX Pei and WH Li and ZH Aitken and P Liu and YW Zhang, JOURNAL OF MATERIALS SCIENCE, 58, 18105-18119 (2023). (DOI: 10.1007/s10853-023-09173-0) (abstract)
Atomistic fracture in bcc iron revealed by active learning of Gaussian approximation potential, L Zhang and G Csányi and E van der Giessen and F Maresca, NPJ COMPUTATIONAL MATERIALS, 9, 217 (2023). (DOI: 10.1038/s41524-023-01174-6) (abstract)
Spontaneous Transition of Spherical Coacervate to Vesicle-Like Compartment, H Choi and Y Hong and S Najafi and SY Kim and JE Shea and DS Hwang and YS Choi, ADVANCED SCIENCE (2023). (DOI: 10.1002/advs.202305978) (abstract)
Computational approach for investigating nanoscale interfacial ice adhesion trends, A Vincent and M Pervier and H Pervier and D Nalianda, RSC ADVANCES, 13, 36088-36097 (2023). (DOI: 10.1039/d3ra04854c) (abstract)
Machine-learned interatomic potentials: Recent developments and prospective applications, V Eyert and J Wormald and WA Curtin and E Wimmer, JOURNAL OF MATERIALS RESEARCH (2023). (DOI: 10.1557/s43578-023-01239-8) (abstract)
Assessment of GAFF and OPLS Force Fields for Urea: Crystal and Aqueous Solution Properties, S Anker and D McKechnie and P Mulheran and J Sefcik and K Johnston, CRYSTAL GROWTH & DESIGN, 24, 143-158 (2023). (DOI: 10.1021/acs.cgd.3c00785) (abstract)
Neural Network Approach for a Rapid Prediction of Metal-Supported Borophene Properties, P Mignon and AR Allouche and NR Innis and C Bousige, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 27857-27866 (2023). (DOI: 10.1021/jacs.3c11549) (abstract)
Anisotropic Interfacial Force Field for Interfaces of Water with Hexagonal Boron Nitride, ZC Feng and ZK Lei and YP Yao and JX Liu and BZ Wu and WE Ouyang, LANGMUIR, 39, 18198-18207 (2023). (DOI: 10.1021/acs.langmuir.3c01612) (abstract)
Coarse-Graining and Forecasting Atomic Material Simulations with Descriptors, TD Swinburne, PHYSICAL REVIEW LETTERS, 131, 236101 (2023). (DOI: 10.1103/PhysRevLett.131.236101) (abstract)
Coherent and semicoherent α/β interfaces in titanium: structure, thermodynamics, migration, SQ Wang and TQ Wen and J Han and DJ Srolovitz, NPJ COMPUTATIONAL MATERIALS, 9, 216 (2023). (DOI: 10.1038/s41524-023-01170-w) (abstract)
Ionic Liquids: An Ideal Solvent for Tuning the UCST Phase Behavior of Polymer Gels, L Chen and CJ Lin and C Zhao and XZ Duan and TY Zhao and MJ Liu, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10903-10911 (2023). (DOI: 10.1021/acs.jpcb.3c05811) (abstract)
Toward a Unified Description of the Electrostatic Assembly of Microgels and Nanoparticles, F Brasili and G Del Monte and A Capocefalo and E Chauveau and E Buratti and S Casciardi and D Truzzolillo and S Sennato and E Zaccarelli, ACS APPLIED MATERIALS & INTERFACES, 15, 58770-58783 (2023). (DOI: 10.1021/acsami.3c14608) (abstract)
Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry, WA Kopp and C Huang and YQ Zhao and PY Yu and F Schmalz and L Krep and K Leonhard, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 10681-10692 (2023). (DOI: 10.1021/acs.jpca.3c05253) (abstract)
Introduction of Metal Coordination Bonds into Conjugated Polymers to Increase Carrier Mobility and Stretchability, R Chen and Y Zhou and JC Zhao and YD Liu and T Zhang and XY Liu and JH Li and HX Li and YT Liu and ZY Sun and XZ Duan and WH Zhang and YC Han, MACROMOLECULES, 56, 10067-10081 (2023). (DOI: 10.1021/acs.macromol.3c01693) (abstract)
The prediction of dynamical quantities in granular avalanches based on graph neural networks, L Zhang and JF Chen and H Zhang and D Huang, JOURNAL OF CHEMICAL PHYSICS, 159, 214901 (2023). (DOI: 10.1063/5.0172022) (abstract)
Thawed matrix method for computing local mechanical properties of amorphous solids, J Rottler and C Ruscher and P Sollich, JOURNAL OF CHEMICAL PHYSICS, 159, 214501 (2023). (DOI: 10.1063/5.0167877) (abstract)
Non-equilibrium molecular dynamics of steady-state fluid transport through a 2D membrane driven by a concentration gradient, DJ Rankin and DM Huang, JOURNAL OF CHEMICAL PHYSICS, 159, 214705 (2023). (DOI: 10.1063/5.0178576) (abstract)
The influence of lead on mechanical properties of BCC and FCC iron from a constructed bond-order potential, DK Peng and JL Hu and YC Jiang and L Sun and HR Gong and LY Yang and CP Liang, EUROPEAN PHYSICAL JOURNAL PLUS, 138, 1082 (2023). (DOI: 10.1140/epjp/s13360-023-04668-w) (abstract)
Plasma Treatment for Achieving Oxygen Substitution in Layered MoS2 and the Room-Temperature Mid-Infrared (10 μm) Photoresponse, JH Wu and SS Li and XM Wang and Y Huang and YF Huang and HJ Chen and J Chen and JC She and SZ Deng, ACS APPLIED MATERIALS & INTERFACES, 15, 58556-58565 (2023). (DOI: 10.1021/acsami.3c11962) (abstract)
Influence of Atomic Relaxations on the Moire Flat Band Wave Functions in Antiparallel Twisted Bilayer WS2, L Molino and L Aggarwal and I Maity and R Plumadore and J Lischner and A Luican-Mayer, NANO LETTERS, 23, 11778-11784 (2023). (DOI: 10.1021/acs.nanolett.3c03735) (abstract)
Mesoscopic Modeling and Experimental Validation of Thermal and Mechanical Properties of Polypropylene Nanocomposites Reinforced By Graphene-Based Fillers, A Muhammad and R Srivastava and N Koutroumanis and D Semitekolos and E Chiavazzo and PN Pappas and C Galiotis and P Asinari and CA Charitidis and M Fasano, MACROMOLECULES, 56, 9969-9982 (2023). (DOI: 10.1021/acs.macromol.3c01529) (abstract)
In Situ TEM Characterization and Modulation for Phase Engineering of Nanomaterials, Y Han and LQ Wang and K Cao and JZ Zhou and YX Zhu and Y Hou and Y Lu, CHEMICAL REVIEWS, 123, 14119-14184 (2023). (DOI: 10.1021/acs.chemrev.3c00510) (abstract)
Accelerated Scheme to Predict Ring-Opening Polymerization Enthalpy: Simulation-Experimental Data Fusion and Multitask Machine Learning, A Toland and H Tran and LH Chen and YH Li and C Zhang and W Gutekunst and R Ramprasad, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 10709-10716 (2023). (DOI: 10.1021/acs.jpca.3c05870) (abstract)
Understanding Deformation Behavior in Sintered Fe36Ni Alloy Through Nanoindentation Experiments and Molecular Dynamics Simulation, SK Sahni and S Bhowmick and A Upadhyaya, ADVANCED ENGINEERING MATERIALS (2023). (DOI: 10.1002/adem.202301460) (abstract)
Oxidation-induced superelasticity in metallic glass nanotubes, FC Li and ZB Zhang and HR Liu and WQ Zhu and TY Wang and M Park and JY Zhang and N Boenninghoff and XB Feng and HT Zhang and JH Luan and JG Wang and XD Liu and TH Chang and JP Chu and Y Lu and YH Liu and PF Guan and Y Yang, NATURE MATERIALS (2023). (DOI: 10.1038/s41563-023-01733-8) (abstract)
Revealing the deformation mechanisms of ⟨110⟩ symmetric tilt grain boundaries in CoCrNi medium-entropy alloy, DP Hua and Q Zhou and YR Shi and S Li and K Hua and HF Wang and SZ Li and WM Liu, INTERNATIONAL JOURNAL OF PLASTICITY, 171, 103832 (2023). (DOI: 10.1016/j.ijplas.2023.103832) (abstract)
Engineering Vacancies for the Creation of Antisite Defects in Chemical Vapor Deposition Grown Monolayer MoS2 and WS2 via Proton Irradiation, B Ozden and TY Zhang and MZ Liu and A Fest and DA Pearson and E Khan and S Uprety and JE Razon and J Cherry and K Fujisawa and H Liu and N Perea-López and K Wang and T Isaacs-Smith and M Park and M Terrones, ACS NANO, 17, 25101-25117 (2023). (DOI: 10.1021/acsnano.3c07752) (abstract)
Enzymatic metabolons dramatically enhance metabolic fluxes of low- efficiency biochemical reactions, S Ranganathan and JL Liu and E Shakhnovich, BIOPHYSICAL JOURNAL, 122, 4555-4566 (2023). (DOI: 10.1016/j.bpj.2023.10.033) (abstract)
Diffusion and Coalescence of Phosphorene Monovacancies Studied Using High-Dimensional Neural Network Potentials, L Kyvala and A Angeletti and C Franchini and C Dellago, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 23743-23751 (2023). (DOI: 10.1021/acs.jpcc.3c05713) (abstract)
Phononic thermal conduction and thermal regulation in low-dimensional micro-nano scale systems: Nonequilibrium statistical physics problems from chip heat dissipation, TL Luo and YF Ding and BJ Wei and JY Du and XY Shen and GM Zhu and BW Li, ACTA PHYSICA SINICA, 72, 234401 (2023). (DOI: 10.7498/aps.72.20231546) (abstract)
Machine-Learning-Assisted Investigation of the Diffusion of Hydrogen in Brine by Performing Molecular Dynamics Simulation, SH Bhimineni and TH Zhou and S Mahmoodpour and M Singh and W Li and S Bag and I Sass and F Müller-Plathe, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 21385-21396 (2023). (DOI: 10.1021/acs.iecr.3c01957) (abstract)
Height-Switching in a Mixed Polymer Brush Induced by the Collapse Transition of Attractive Polymer Chains, HK Qi and X Yang and QH Yang and C Wang and MB Luo, MACROMOLECULES, 56, 9983-9993 (2023). (DOI: 10.1021/acs.macromol.3c01606) (abstract)
Impact of Molecular-level Structural Disruption on Relaxation Dynamics of Polymers with End-on and Side-on Liquid Crystal Moieties, D Becerra and Y Xu and X Wang and LM Hall, ACS NANO, 17, 24790-24801 (2023). (DOI: 10.1021/acsnano.3c05354) (abstract)
Adjustable gas adsorption and desorption via a self-shrinking nanoscroll, J Wan and K Cai and YY Kang and YJ Luo and QH Qin, APPLIED PHYSICS LETTERS, 123, 233501 (2023). (DOI: 10.1063/5.0175953) (abstract)
Nanoscale Meniscus Dynamics in Evaporating Thin Films: Insights from Molecular Dynamics Simulations, M Ozsipahi and A Beskok, LANGMUIR, 39, 18499-18508 (2023). (DOI: 10.1021/acs.langmuir.3c02830) (abstract)
Comparing theoretical predictions of radiation-free velocities of edge dislocations to molecular dynamics simulations, DN Blaschke and T Duong and MJ Demkowicz, PHYSICAL REVIEW B, 108, 224102 (2023). (DOI: 10.1103/PhysRevB.108.224102) (abstract)
Registry-dependent potential energy and lattice corrugation of twisted bilayer graphene from quantum Monte Carlo, K Krongchon and T Rakib and S Pathak and E Ertekin and HT Johnson and LK Wagner, PHYSICAL REVIEW B, 108, 235403 (2023). (DOI: 10.1103/PhysRevB.108.235403) (abstract)
Amplitude modulation and surface wave generation in a complex plasma monolayer, S Maity and G Arora, PHYSICAL REVIEW E, 108, 065202 (2023). (DOI: 10.1103/PhysRevE.108.065202) (abstract)
The mechanical properties of TCP phase of rapidly cooled molybdenum, MS Fu and Q Zheng and AG Bu and Z Tian and Q Xie, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 7946-7956 (2023). (DOI: 10.1016/j.jmrt.2023.11.240) (abstract)
A quantitative insight into strain hardening behavior of typical Hadfield steel under dynamic load, JH Zhao and GQ Li and SB Lu and XH Zhang and C Chang and KW Zhang and LF Ma, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 8050-8061 (2023). (DOI: 10.1016/j.jmrt.2023.11.223) (abstract)
A molecular dynamics study on the Mie-Gruneisen equation-of-state and high strain-rate behavior of equiatomic CoCrFeMnNi, JA Stewart and JK Startt and R Dingreville, MATERIALS RESEARCH LETTERS, 11, 1055-1062 (2023). (DOI: 10.1080/21663831.2023.2280635) (abstract)
Trilayer Moiré Superlattices of MoS2 as a Simulator for the Ionic Hubbard Model on Honeycomb Lattice, HZ Zhong and ZX Su and J Kang, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202311814) (abstract)
MatGPT: A Vane of Materials Informatics from Past, Present, to Future, ZL Wang and A Chen and KH Tao and YQ Han and JJ Li, ADVANCED MATERIALS (2023). (DOI: 10.1002/adma.202306733) (abstract)
Multi-step nucleation pathway of C-S-H during cement hydration from atomistic simulations, XM Aretxabaleta and J López-Zorrilla and I Etxebarria and H Manzano, NATURE COMMUNICATIONS, 14, 7979 (2023). (DOI: 10.1038/s41467-023-43500-y) (abstract)
Effects of π-π Stacking on Shale Gas Adsorption and Transport in Nanopores, FY Chen and JX Tang and J Wang, ACS OMEGA, 8, 46577-46588 (2023). (DOI: 10.1021/acsomega.3c05522) (abstract)
Glass Transition and Structure of Organic Polymers from All-Atom Molecular Simulations, M Klajmon and V Aulich and J Ludík and C Cervinka, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 21437-21448 (2023). (DOI: 10.1021/acs.iecr.3c03038) (abstract)
Simulation of two nanoparticle melting to understand the conductivity drop of 3D-printed silver nanowires, T Kuruganti and PK Joshi and M Goswami, MATERIALS & DESIGN, 236, 112502 (2023). (DOI: 10.1016/j.matdes.2023.112502) (abstract)
Identification of atomic rearrangements in amorphous alloys based on machine learning, YY Xu and SD Feng and XQ Lu and LM Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 7864-7870 (2023). (DOI: 10.1016/j.jmrt.2023.11.234) (abstract)
Effective modeling of the chromatin structure by coarse-grained methods, I Tuszynska and P Bednarz and B Wilczynski, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023). (DOI: 10.1080/07391102.2023.2291176) (abstract)
Self-Modifying Nanointerface Driving Ultrahigh Bidirectional Thermal Conductivity Boron Nitride-Based Composite Flexible Films, TQ Huang and XY Zhang and T Wang and HG Zhang and YW Li and H Bao and M Chen and LM Wu, NANO-MICRO LETTERS, 15, 2 (2023). (DOI: 10.1007/s40820-022-00972-9) (abstract)
Exploring the Key Mechanism of Superlubricity Behavior of DLC Film in Vacuum Environment Based on First-Principles Calculations and Molecular Dynamics Simulation, YH Liu and H Zhang and XW Wang and YY Luo, TRIBOLOGY LETTERS, 71, 113 (2023). (DOI: 10.1007/s11249-023-01790-9) (abstract)
On the role of vacancy-hydrogen complexes on dislocation nucleation and propagation in metals, A Arora and H Singh and I Adlakha and DK Mahajan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 085006 (2023). (DOI: 10.1088/1361-651X/acfd47) (abstract)
Impact of local chemical ordering on deformation mechanisms in single- crystalline CuNiCoFe high-entropy alloys: a molecular dynamics study, SY Shuang and YX Liang and X Zhang and FP Yuan and GZ Kang and X Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 085014 (2023). (DOI: 10.1088/1361-651X/ad04f3) (abstract)
Boundary slip moderated by interfacial hydrogen bond dynamics, JC Li and KL Zhang and JC Fan and HA Wu and FC Wang, MICROFLUIDICS AND NANOFLUIDICS, 27, 86 (2023). (DOI: 10.1007/s10404-023-02695-8) (abstract)
Redesign and Accelerate the AIREBO Bond-Order Potential on the New Sunway Supercomputer, P Gao and XH Duan and B Schmidt and WB Wan and JX Guo and WS Zhang and L Gan and HH Fu and W Xue and WG Liu and GW Yang, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 34, 3117-3132 (2023). (DOI: 10.1109/TPDS.2023.3321927) (abstract)
Molecular simulation of bulk and confined (1,1,1,3,3-pentafluorobutane), YD Fomin and EN Tsiok and VN Ryzhov, PHYSICA SCRIPTA, 98, 125910 (2023). (DOI: 10.1088/1402-4896/ad057f) (abstract)
Insights on grain boundary effects on crack formation and propagation in Nb3Sn coatings at low temperature and high strain rates: a molecular dynamics simulation study, BH Zhu and GS Xiao and L Yang and L Liu and L Qiao, SUPERCONDUCTOR SCIENCE & TECHNOLOGY, 36, 125012 (2023). (DOI: 10.1088/1361-6668/ad06c5) (abstract)
Fast atomic crack kinking and branching in WS2, X Yang and B Zhang, PHYSICA SCRIPTA, 98, 125902 (2023). (DOI: 10.1088/1402-4896/ad052c) (abstract)
Molecular dynamic simulation of the influence of vibration effects on scratching processes in Varied crystal orientations, Z Qiu-Yang and Z Zhen-Yu and L Yu and C Jianhao and Y Sen-Bin and P Zhong-Yu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 085017 (2023). (DOI: 10.1088/1361-651X/ad0068) (abstract)
Optimizing the friction behavior of medium entropy alloy via controllable coherent nanoprecipitation, JY Kong and QH Fang and J Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 085019 (2023). (DOI: 10.1088/1361-651X/ad04f2) (abstract)
Interfacial Friction Evolution of DLC Films on the Fracturing Pump Plungers During the CO2 Fracturing Process: An Atomic Understanding from ReaxFF Simulations, YH Liu and PH Xu and XH Zhu and YY Luo and H Zhang and XW Wang and B Li, TRIBOLOGY LETTERS, 71, 126 (2023). (DOI: 10.1007/s11249-023-01803-7) (abstract)
Effects of sp3 bond and modulation ratios on ultra-thin diamond-like carbon coatings using molecular dynamics nanoindentation, CD Wu and NY Yeh, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 839 (2023). (DOI: 10.1007/s00339-023-07127-6) (abstract)
Analysis of the mechanism of enhanced heat transfer by nanofluids, L Zhang and XY Yao and WJ Wang and SZ Wang and JB Song and HM Zhang, JOURNAL OF MOLECULAR MODELING, 29, 374 (2023). (DOI: 10.1007/s00894-023-05778-z) (abstract)
Investigating the pinhole effect on the mechanical properties of biphenylene, M Samadian and M Ajri and A Azizi and MA Hemmatpour- Khotbesara, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 826 (2023). (DOI: 10.1007/s00339-023-07112-z) (abstract)
Effect of cooling rate on solidification points and atomic structures of metal nanoclusters: a molecular dynamics simulation study, MP Samantaray and SS Sarangi, PHYSICA SCRIPTA, 98, 125971 (2023). (DOI: 10.1088/1402-4896/ad0de4) (abstract)
Polyelectrolytes: From Seminal Works to the Influence of the Charge Sequence, NK Lee and MK Chae and Y Jung and A Johner and JF Joanny, POLYMERS, 15, 4593 (2023). (DOI: 10.3390/polym15234593) (abstract)
Molecular Dynamics Simulations of Displacement Cascades in BCC-Fe: Effects of Dislocation, Dislocation Loop and Grain Boundary, PD Lin and SG Cui and JF Nie and L He and WD Cui, MATERIALS, 16, 7497 (2023). (DOI: 10.3390/ma16237497) (abstract)
Strength and Deformation Behavior of Graphene Aerogel of Different Morphologies, JA Baimova and SA Shcherbinin, MATERIALS, 16, 7388 (2023). (DOI: 10.3390/ma16237388) (abstract)
Bead-Spring Simulation of Ionomer Melts-Studying the Effects of Chain- Length and Associating Group Fraction on Equilibrium Structure and Extensional Flow Behavior, SS Mohottalalage and AP Saab and A Maiti, POLYMERS, 15, 4560 (2023). (DOI: 10.3390/polym15234560) (abstract)
Study of the positional and orientational contributions to the Helmholtz free energy of a finite hard-disk system. A molecular dynamics analysis of its hexatic transition, L Mier-y-Terán and J Munguia- Valadez and JA Moreno-Razo, MOLECULAR PHYSICS (2023). (DOI: 10.1080/00268976.2023.2288702) (abstract)
Machine learning of microscopic structure-dynamics relationships in complex molecular systems, M Crippa and A Cardellini and M Cioni and G Csányi and GM Pavan, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 4, 045044 (2023). (DOI: 10.1088/2632-2153/ad0fa5) (abstract)
Enhancing laser-driven flyer velocity by optimizing of modulation period of Al/Ti reactive multilayer films, WL Gao and RZ Zhang and J Wang and ZH Huang and ZG Li and YJ Fu and GQ Luo and R Tu, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 41, 063414 (2023). (DOI: 10.1116/6.0003066) (abstract)
SEM2: Introducing mechanics in cell and tissue modeling using coarse-grained homogeneous particle dynamics, S Chattaraj and M Torre and C Kalcher and A Stukowski and S Morganti and A Reali and FS Pasqualini, APL BIOENGINEERING, 7, 046118 (2023). (DOI: 10.1063/5.0166829) (abstract)
Effect of crystal orientation and temperature on the mechanical properties and fracture mechanism of silicon carbide nanowires, MA Cao and ZF Chen and L Lu and SJ Chen and ZD Ma and LX Yang, JOURNAL OF NANOPARTICLE RESEARCH, 25, 242 (2023). (DOI: 10.1007/s11051-023-05899-9) (abstract)
Effects of Grain Boundary Misorientation Angle on the Mechanical Behavior of Al Bicrystals, W Velilla-Díaz and HR Zambrano, NANOMATERIALS, 13, 3031 (2023). (DOI: 10.3390/nano13233031) (abstract)
Anisotropy of field-controlled shear viscosity of dipolar fluids, CD Fjeldstad and F Pousaneh and RE Troncoso and AS de Wijn, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2023, 123204 (2023). (DOI: 10.1088/1742-5468/ad06a4) (abstract)
CO2-philicity to CO2-phobicity Transition on Smooth and Stochastic Rough Cu-like Substrate Surfaces, YM Yin and LL Zhao and SC Lin, LANGMUIR, 39, 17818-17829 (2023). (DOI: 10.1021/acs.langmuir.3c02434) (abstract)
Recent progress in the JARVIS infrastructure for next-generation data- driven materials design, D Wines and R Gurunathan and KF Garrity and B Decost and AJ Biacchi and F Tavazza and K Choudhary, APPLIED PHYSICS REVIEWS, 10, 041302 (2023). (DOI: 10.1063/5.0159299) (abstract)
Understanding the Mechanism of the Structure-Dependent Mechanical Performance of Carbon-Nanotube-Based Hierarchical Networks from a Deformation Mode Perspective, X Shi and XQ He and XF Liu, NANOMATERIALS, 13, 3119 (2023). (DOI: 10.3390/nano13243119) (abstract)
Toward a continuum description of lubrication in highly pressurized nanometer-wide constrictions: The importance of accurate slip laws, A Codrignani and S Peeters and H Holey and F Stief and D Savio and L Pastewka and G Moras and K Falk and M Moseler, SCIENCE ADVANCES, 9, eadi2649 (2023). (DOI: 10.1126/sciadv.adi2649) (abstract)
Artificial Sodium Channels for Enhanced Osmotic Energy Harvesting, Q Li and K Zhou and B Zhu and XL Liu and JC Lao and J Gao and L Jiang, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 28038-28048 (2023). (DOI: 10.1021/jacs.3c08902) (abstract)
Deformation Mechanism of Aluminum, Copper, and Gold in Nanoimprint Lithography Using Molecular Dynamics Simulation, A Gaikwad and M Olowe and S Desai, NANOMATERIALS, 13, 3104 (2023). (DOI: 10.3390/nano13243104) (abstract)
Engulfment and Pushing of Cylindrical Liquid Nano-Inclusion by Advancing Crystal/Melt Interface: An Atomistic Simulation Study, A Perveen and HT Liang and DV Alexandrov and MU Dad and Y Yang and MM Pineiro, NANOMATERIALS, 13, 3164 (2023). (DOI: 10.3390/nano13243164) (abstract)
A Unified Empirical Equation for Determining the Mechanical Properties of Porous NiTi Alloy: From Nanoporosity to Microporosity, BN Galimzyanov and GA Nikiforov and SG Anikeev and NV Artyukhova and AV Mokshin, CRYSTALS, 13, 1656 (2023). (DOI: 10.3390/cryst13121656) (abstract)
Nanoscale Insights into the Protection of Calcium Silicate Hydrate by Polydimethylsiloxane Coatings in Sulfate Environments: Different Degrees of Polymerization, JL Jiang and SC Li and YY Duan and MH Wang and JH Hu and DS Hou and YJ Geng and MJ Hu and ZJ Liu, COATINGS, 13, 2004 (2023). (DOI: 10.3390/coatings13122004) (abstract)
Electrorheological Effect of Suspensions of Polyaniline Nanoparticles with Different Morphologies, JH Yuan and XF Hu and XP Zhao and JB Yin, POLYMERS, 15, 4568 (2023). (DOI: 10.3390/polym15234568) (abstract)
Multi-aspect and comprehensive atomic insight: the whole process of thermolysis of HMX/Poly-NIMMO-based plastic bonded explosive, GQ Guo and F Chen and TH Li and L Dong and JL Wang and DL Cao, JOURNAL OF MOLECULAR MODELING, 29, 392 (2023). (DOI: 10.1007/s00894-023-05795-y) (abstract)
Universal basis underlying temperature, pressure and size induced dynamical evolution in metallic glass-forming liquids, HP Zhang and BB Fan and JQ Wu and MZ Li, CHINESE PHYSICS B, 33, 016101 (2023). (DOI: 10.1088/1674-1056/acf994) (abstract)
Roadmap for focused ion beam technologies, K Höflich and G Hobler and FI Allen and T Wirtz and G Rius and L McElwee-White and AV Krasheninnikov and M Schmidt and I Utke and N Klingner and M Osenberg and R Córdoba and F Djurabekova and I Manke and P Moll and M Manoccio and JM De Teresa and L Bischoff and J Michler and O De Castro and A Delobbe and P Dunne and OV Dobrovolskiy and N Frese and A Gölzhäuser and P Mazarov and D Koelle and W Möller and F Pérez-Murano and P Philipp and F Vollnhals and G Hlawacek, APPLIED PHYSICS REVIEWS, 10, 041311 (2023). (DOI: 10.1063/5.0162597) (abstract)
Rippled blue phosphorene with tunable energy band structures and negative Poisson's ratio, R Li and H Xiao and Y Chen, AIP ADVANCES, 13, 125010 (2023). (DOI: 10.1063/5.0183455) (abstract)
Mechanics of Tunable Adhesion With Surface Wrinkles, T Zhang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 90, 121003 (2023). (DOI: 10.1115/1.4062699) (abstract)
Tracing the Influence of Large Language Models across the Most Impactful Scientific Works, DM Petrosanu and A Pîrjan and A Tabusca, ELECTRONICS, 12, 4957 (2023). (DOI: 10.3390/electronics12244957) (abstract)
Anelasticity to plasticity transition in a model two-dimensional amorphous solid, BS Shang, CHINESE PHYSICS B, 33, 016102 (2023). (DOI: 10.1088/1674-1056/acf82c) (abstract)
Reduction of Interlayer Interaction in Multilayer Stacking Graphene with Carbon Nanotube Insertion: Insights from Experiment and Simulation, MD Ding and T Inoue and JI Enriquez and HH Halim and Y Ogawa and Y Taniyasu and Y Hamamoto and Y Morikawa and Y Kobayashi, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 23768-23777 (2023). (DOI: 10.1021/acs.jpcc.3c06132) (abstract)
Impact of moire superlattice on atomic stress and thermal transport in van der Waals heterostructures, WJ Ren and S Lu and CQ Yu and J He and ZW Zhang and J Chen and G Zhang, APPLIED PHYSICS REVIEWS, 10, 041404 (2023). (DOI: 10.1063/5.0159598) (abstract)
Temperature, strain rate, and point vacancy dependent anisotropic mechanical behaviors of titanium carbide (Ti3C2) MXene: A molecular dynamics study, MM Hassan and J Islam and WR Sajal and MAB Shuvo and S Goni, MATERIALS TODAY COMMUNICATIONS, 37, 106898 (2023). (DOI: 10.1016/j.mtcomm.2023.106898) (abstract)
On the Separation of a Monolayer of Charged Microparticles in a Parabolic Confinement, BA Klumov, JETP LETTERS, 118, 807-812 (2023). (DOI: 10.1134/S0021364023603366) (abstract)
Anisotropic Adsorption of Water Molecules on Kaolinite: A Molecular Dynamic Study, M Lu and YY Zheng, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 97, 3333-3345 (2023). (DOI: 10.1134/S0036024424030154) (abstract)
NUMERICAL SIMULATION OF A NANOPARTICLE IMPACT ONTO A TARGET BY THE MOLECULAR DYNAMICS METHOD UNDER THE CONDITIONS OF COLD GAS-DYNAMIC SPRAYING, OV Belai and SP Kiselev and VP Kiselev, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 64, 964-971 (2023). (DOI: 10.1134/S0021894423060044) (abstract)
Transverse Fluctuations Control the Assembly of Semiflexible Filaments, V Sorichetti and M Lenz, PHYSICAL REVIEW LETTERS, 131, 228401 (2023). (DOI: 10.1103/PhysRevLett.131.228401) (abstract)
Dissociation of edge and screw pyramidal I and II dislocations in magnesium, Y Yang and F Liu and KF Chen and BY Liu and ZW Shan and B Li, JOURNAL OF MAGNESIUM AND ALLOYS, 11, 4498-4512 (2023). (DOI: 10.1016/j.jma.2023.06.0132213-9567) (abstract)
Electric-field-induced ion evaporation from the ionic liquid-vacuum interface, XZ Tao and XK Jiang, PHYSICS OF FLUIDS, 35, 122009 (2023). (DOI: 10.1063/5.0176346) (abstract)
Calculation of the Neutronic Characteristics of a HTGR for the Verification of the MCU-HTR Software Package, AV Grol and VA Nevinitsa and PA Fomichenko and SE Sorokin and SG Filippov, PHYSICS OF ATOMIC NUCLEI, 86, 1827-1837 (2023). (DOI: 10.1134/S1063778823080203) (abstract)
Spatial localization of high-frequency particle oscillations in a complex plasma monolayer, IV Voronov and VS Nikolaev and AV Timofeev and RA Syrovatka and AM Lipaev and DA Zamorin and BA Klumov, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 485203 (2023). (DOI: 10.1088/1361-6463/acf1ab) (abstract)
Neighbor List Artifacts in Molecular Dynamics Simulations, H Kim and B Fábián and G Hummer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8919-8929 (2023). (DOI: 10.1021/acs.jctc.3c00777) (abstract)
Electrochemical Degradation of Pt3Co Nanoparticles Investigated by Off-Lattice Kinetic Monte Carlo Simulations with Machine-Learned Potentials, J Jung and S Ju and PH Kim and D Hong and W Jeong and J Lee and S Han and S Kang, ACS CATALYSIS, 13, 16078-16087 (2023). (DOI: 10.1021/acscatal.3c04964) (abstract)
Coarse-Graining with Equivariant Neural Networks: A Path Toward Accurate and Data-Efficient Models, TD Loose and PG Sahrmann and TS Qu and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10564-10572 (2023). (DOI: 10.1021/acs.jpcb.3c05928) (abstract)
Effects of surface chemistry on the mechanochemical decomposition of tricresyl phosphate, E Ogbomo and FH Bhuiyan and CA Latorre and A Martini and JP Ewen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 278-292 (2023). (DOI: 10.1039/d3cp05320b) (abstract)
Insights into the influence of Ni4Ti3 precipitates and martensite transformation on the glide of a100 dislocation in austenitic NiTi alloys: an atomistic simulation study, Z Li and F Xiao and SG Zuo and Y Zhou and XR Cai and XJ Jin, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 7548-7561 (2023). (DOI: 10.1016/j.jmrt.2023.10.186) (abstract)
Kinetic nature of electrochemical plasticization, JY Yan and TJ Chen and EM Gutman and YB Unigovski, INTERNATIONAL JOURNAL OF PLASTICITY, 171, 103820 (2023). (DOI: 10.1016/j.ijplas.2023.103820) (abstract)
Interaction between basal edge/mixed dislocations and point defects in zirconium, RX Xie and CL Xu and XB Tian and QY Wang and WT Jiang and HD Fan, INTERNATIONAL JOURNAL OF PLASTICITY, 171, 103815 (2023). (DOI: 10.1016/j.ijplas.2023.103815) (abstract)
A colloidal viewpoint on the sausage catastrophe and the finite sphere packing problem, S Marin-Aguilar and F Camerin and S van der Ham and A Feasson and HR Vutukuri and M Dijkstra, NATURE COMMUNICATIONS, 14, 7896 (2023). (DOI: 10.1038/s41467-023-43722-0) (abstract)
Atomistic simulation of brittle-to-ductile transition in silicon carbide embedded with nano-sized helium bubbles, CL Pan and LM Zhang and WL Jiang and RS Wang and L Chen and TS Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 485301 (2023). (DOI: 10.1088/1361-6463/acf2a9) (abstract)
Diluents Effect on Inhibiting Dissolution of Organic Electrode for Highly Reversible Li-Ion Batteries, HW Lee and Y Kim and JE Kim and JY Kim and JY Jang and J Choi and WJ Kwak, ADVANCED ENERGY MATERIALS (2023). (DOI: 10.1002/aenm.202303033) (abstract)
Probing conformational properties of conjugated polymers in dilute solutions under variable solvent quality via coarse-grained modeling, ZF Li and Y Wang and GR Ma and YC Liao and XD Gu and WJ Xia, JOURNAL OF POLYMER SCIENCE (2023). (DOI: 10.1002/pol.20230689) (abstract)
Unlocking the mysterious polytypic features within vaterite CaCO3, XY San and JW Hu and MY Chen and HY Niu and PJM Smeets and CD Malliakas and J Deng and K Koo and R dos Reis and VP Dravid and XB Hu, NATURE COMMUNICATIONS, 14, 7858 (2023). (DOI: 10.1038/s41467-023-43625-0) (abstract)
Computational Screening of Cationic Zeolites for n-Butane/Methane Separations Using Quantitatively Accurate First- Principles-Derived Force Fields, HJ Fang and ASS Daou and SE Boulfelfel and JM Findley and PI Ravikovitch and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 23941-23955 (2023). (DOI: 10.1021/acs.jpcc.3c06115) (abstract)
AI-Driven Design System for Fabrication of Inhalable Nanocatchers for Virus Capture and Neutralization, HH Pang and NS Li and YP Hsu and SP Ju and GD Syu and PX Du and CY Huang and KC Wei and HW Yang, ADVANCED HEALTHCARE MATERIALS (2023). (DOI: 10.1002/adhm.202302927) (abstract)
Interaction of sulfasalazine with outer surface of boron-nitride nanotube as a drug carrier in aqueous solution: insights from quantum mechanics and Monte Carlo simulation, S Ketabi and S Shalmashi and S Hallajian, BMC CHEMISTRY, 17, 169 (2023). (DOI: 10.1186/s13065-023-01088-w) (abstract)
Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels, G Conter and KL Xiao and XQ Wu and WA III Goddard and A Fortunelli, NANOSCALE, 15, 19709-19716 (2023). (DOI: 10.1039/d3nr04067d) (abstract)
The conformational phase diagram of charged polymers in the presence of attractive bridging crowders, K Tripathi and H Garg and R Rajesh and S Vemparala, JOURNAL OF CHEMICAL PHYSICS, 159, 204903 (2023). (DOI: 10.1063/5.0172696) (abstract)
Ar cluster bombardment of phenylalanine deposited on graphene-Effect of kinetic energy and projectile size, S Louerdi and S Hrabar and T Mouhib and M Kanski and Z Postawa, JOURNAL OF CHEMICAL PHYSICS, 159, 204705 (2023). (DOI: 10.1063/5.0169830) (abstract)
Athermal quasistatic cavitation in amorphous solids: Effect of random pinning, UA Dattani and S Karmakar and P Chaudhuri, JOURNAL OF CHEMICAL PHYSICS, 159, 204501 (2023). (DOI: 10.1063/5.0171905) (abstract)
Glassy phases of the Gaussian core model, V Sposini and CN Likos and M Camargo, SOFT MATTER, 19, 9531-9540 (2023). (DOI: 10.1039/d3sm01314f) (abstract)
Interplay between dynamic heterogeneity and interfacial gradients in a model polymer film, AD Hartley and WF Drayer and A Ghanekarade and DS Simmons, JOURNAL OF CHEMICAL PHYSICS, 159, 204905 (2023). (DOI: 10.1063/5.0165650) (abstract)
Microstructure evolution under thermo-mechanical operating of rocksalt- structure TiN via neural network potential, FY Guo and B Chen and QY Zeng and XX Yu and KG Chen and DD Kang and Y Du and JH Wu and JY Dai, JOURNAL OF CHEMICAL PHYSICS, 159, 204702 (2023). (DOI: 10.1063/5.0171528) (abstract)
Effect of amphiphilic polymers on phase separating binary mixtures: A DPD simulation study, A Chauhan and D Gogoi and S Puri and A Singh, JOURNAL OF CHEMICAL PHYSICS, 159, 204901 (2023). (DOI: 10.1063/5.0173817) (abstract)
Accuracy of classical force fields for polyethylene structures away from equilibrium, KG Frawley and LH Chen and H Tran and NN Thadhani and R Ramprasad, MRS COMMUNICATIONS (2023). (DOI: 10.1557/s43579-023-00503-6) (abstract)
Coupled continuum modelling of size segregation driven by shear-strain- rate gradients and flow in dense, bidisperse granular media, DR Liu and H Singh and DL Henann, JOURNAL OF FLUID MECHANICS, 976, A16 (2023). (DOI: 10.1017/jfm.2023.904) (abstract)
Incommensurate grain-boundary atomic structure, T Seki and T Futazuka and N Morishige and R Matsubara and Y Ikuhara and N Shibata, NATURE COMMUNICATIONS, 14, 7806 (2023). (DOI: 10.1038/s41467-023-43536-0) (abstract)
Mechanochemistry in Block Copolymers: New Scission Site due to Dynamic Phase Separation, H Zhang and AZ Zoubi and MN Silberstein and CE Diesendruck, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 62 (2023). (DOI: 10.1002/anie.202314781) (abstract)
Unraveling the Interplay between Quantum Transport and Geometrical Conformations in Monocyclic Hydrocarbons' Molecular Junctions, A Martinez-Garcia and T de Ara and L Pastor-Amat and C Untiedt and EB Lombardi and W Dednam and C Sabater, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 23303-23311 (2023). (DOI: 10.1021/acs.jpcc.3c05393) (abstract)
Deformation mechanisms based on the multiscale molecular dynamics of a gradient TA1 titanium alloy, YL Jiang and ZG Feng and L Tao, NANOSCALE, 16, 447-461 (2023). (DOI: 10.1039/d3nr03600f) (abstract)
Atomic-scale insights into damage produced by swift heavy ions in polyethylene, P Babaev and F Akhmetov and S Gorbunov and N Medvedev and R Rymzhanov and R Voronkov and AE Volkov, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-09117-8) (abstract)
VIAMD: a Software for Visual Interactive Analysis of Molecular Dynamics, R Skånberg and I Hotz and A Ynnerman and M Linares, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 63, 7382-7391 (2023). (DOI: 10.1021/acs.jcim.3c01033) (abstract)
In Situ Atomic-Scale Quantitative Evidence of Plastic Activities Resulting in Reparable Deformation in Ultrasmall-Sized Ag Nanocrystals, DW Li and ZX Wang and YF Zhao and WJ Zeng and ZH Zhang and S Li and HB Lian and CP Yang and Y Ma and LB Fu and YZ Guo and Z Zhang and YD Zhai and SC Mao and LH Wang and XD Han, ACS NANO, 17, 23488-23497 (2023). (DOI: 10.1021/acsnano.3c05808) (abstract)
Coarse-Grained Many-Body Potentials of Ligand-Stabilized Nanoparticles from Machine-Learned Mean Forces, G Giunta and G Campos-Villalobos and M Dijkstra, ACS NANO, 17, 23391-23404 (2023). (DOI: 10.1021/acsnano.3c04162) (abstract)
Phase transformations and plasticity in single-crystal iron from shock compression to spall fracture, N Amadou and T de Rességuier, PHYSICAL REVIEW B, 108, 174109 (2023). (DOI: 10.1103/PhysRevB.108.174109) (abstract)
Toward steering the motion of surface rolling molecular machines by straining graphene substrate, M Vaezi and HN Pishkenari, SCIENTIFIC REPORTS, 13, 20816 (2023). (DOI: 10.1038/s41598-023-48214-1) (abstract)
Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, JH Jung and A Forslund and P Srinivasan and B Grabowski, PHYSICAL REVIEW B, 108, 184107 (2023). (DOI: 10.1103/PhysRevB.108.184107) (abstract)
Full-scale ab initio simulations of laser-driven atomistic dynamics, QY Zeng and B Chen and S Zhang and DD Kang and H Wang and XX Yu and JY Dai, NPJ COMPUTATIONAL MATERIALS, 9, 213 (2023). (DOI: 10.1038/s41524-023-01168-4) (abstract)
Effects of crystal chemistry on adsorption, occurrence, and mobility of water in palygorskite tunnels, JH Zhou and XC Lu and LH Zhang and Q Li, AMERICAN MINERALOGIST, 108, 2065-2074 (2023). (DOI: 10.2138/am-2022-8762) (abstract)
Temperature- and internal structural size-dependent strength of nanotwinned face-centered cubic metals, H Hu and T Fu and CY Li and XH Peng, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 7159-7166 (2023). (DOI: 10.1016/j.jmrt.2023.11.147) (abstract)
Shear-Enhanced Ion Rejection during Seawater Freezing, YX Wang and DC Shi and GZ Liu and BL Huang and ZG Li, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10404-10410 (2023). (DOI: 10.1021/acs.jpcb.3c05432) (abstract)
Molecular kinetic modelling of non-equilibrium transport of confined van der Waals fluids, BC Shan and W Su and L Gibelli and YH Zhang, JOURNAL OF FLUID MECHANICS, 976, A7 (2023). (DOI: 10.1017/jfm.2023.893) (abstract)
Dynamical control enables the formation of demixed biomolecular condensates, AZ Lin and KM Ruff and F Dar and A Jalihal and MR King and JM Lalmansingh and AE Posey and NA Erkamp and I Seim and AS Gladfelter and RV Pappu, NATURE COMMUNICATIONS, 14, 7678 (2023). (DOI: 10.1038/s41467-023-43489-4) (abstract)
Elucidating the hydrogen influence on twin nucleation in FeNiCr medium- entropy alloy, JJ Guo and SZ Xu and DK Chen, EXTREME MECHANICS LETTERS, 65, 102107 (2023). (DOI: 10.1016/j.eml.2023.102107) (abstract)
Mitochondrial nucleoid condensates drive peripheral fission through high membrane curvature, QX Chen and LY Liu and ZQ Tian and Z Fang and KN Wang and XT Shao and CY Zhang and WW Zou and F Rowan and KQ Qiu and BH Ji and JL Guan and DC Li and ZW Mao and JJ Diao, CELL REPORTS, 42, 113472 (2023). (DOI: 10.1016/j.celrep.2023.113472) (abstract)
Cancer-Specific Mortality Differences in Specimen-Confined Radical Prostatectomy Patients According to Lymph Node Invasion, F Barletta and S Tappero and S Morra and RB Incesu and CC Garcia and ML Piccinelli and L Scheipner and A Baudo and Z Tian and G Gandaglia and A Stabile and E Mazzone and C Terrone and N Longo and D Tilki and FKH Chun and O de Cobelli and S Ahyai and L Carmignani and F Saad and SF Shariat and F Montorsi and A Briganti and PI Karakiewicz, CLINICAL GENITOURINARY CANCER, 21, E461-+ (2023). (DOI: 10.1016/j.clgc.2023.05.010) (abstract)
Rejuvenation engineering in metallic glasses by complementary stress and structure modulation, D Sopu and F Spieckermann and XL Bian and S Fellner and J Wright and M Cordill and C Gammer and G Wang and M Stoica and J Eckert, NPG ASIA MATERIALS, 15, 61 (2023). (DOI: 10.1038/s41427-023-00509-5) (abstract)
Corrosion-resistant cobalt phosphide electrocatalysts for salinity tolerance hydrogen evolution, XW Xu and Y Lu and JQ Shi and XY Hao and ZL Ma and K Yang and TY Zhang and C Li and DA Zhang and XL Huang and YB He, NATURE COMMUNICATIONS, 14, 7708 (2023). (DOI: 10.1038/s41467-023-43459-w) (abstract)
A self-stabilized and water-responsive deliverable coenzyme-based polymer binary elastomer adhesive patch for treating oral ulcer, CY Cui and L Mei and DY Wang and PF Jia and QH Zhou and WG Liu, NATURE COMMUNICATIONS, 14, 7707 (2023). (DOI: 10.1038/s41467-023-43571-x) (abstract)
Low friction under ultrahigh contact pressure enabled by self-assembled fluorinated azobenzene layers, DD Xue and Z Xu and LY Guo and WD Luo and LR Ma and Y Tian and M Ma and QD Zeng and K Deng and WJ Zhang and YC Xia and SZ Wen and JB Luo, FRICTION (2023). (DOI: 10.1007/s40544-023-0782-2) (abstract)
Ionomer Interfacial Behavior from Molecular Dynamics Simulations: Impact of Ion Content on Interfacial Structure and Mixing, FFP Evaristo and PJ Murtha and LM Hall and J Sampath, MACROMOLECULES, 56, 9888-9895 (2023). (DOI: 10.1021/acs.macromol.3c01186) (abstract)
Verification of Classical Models of Hardening by the Method of Molecular Dynamics in the Case of Magnesium Deformation by Compression, AM Vlasova, RUSSIAN PHYSICS JOURNAL (2023). (DOI: 10.1007/s11182-023-03016-w) (abstract)
Local-concentration-based descriptor predicting the stacking fault energy of refractory high-entropy alloys, C Ma and W Gao, PHYSICAL REVIEW MATERIALS, 7, L110401 (2023). (DOI: 10.1103/PhysRevMaterials.7.L110401) (abstract)
Atomic scale melting/solidification behavior and structural evolutions of AlCoCrFeNi high-entropy alloy in selective laser melting process, M Moradi-Ganjeh and A Farzadi and A Ramazani, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 6811-6821 (2023). (DOI: 10.1016/j.jmrt.2023.11.149) (abstract)
Facilitation of Hydrate Dissociation and Structural Evolution by Major Marine Anions under Static Electric Fields, KH Li and BB Chen and MJ Li and LL Jiang and YC Song and MJ Yang, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10447-10457 (2023). (DOI: 10.1021/acs.jpcb.3c06012) (abstract)
Atomic mixing mechanisms in nanocrystalline Cu/Ni composites under continuous shear deformation and thermal annealing, NJ Chen and A Devaraj and SN Mathaudhu and SY Hu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 6792-6798 (2023). (DOI: 10.1016/j.jmrt.2023.11.089) (abstract)
Comprehensive understanding of oxygen transport at Gas/ionomer/ electrocatalyst triple phase boundary in PEMFCs, HY Li and JB You and Y Feng and XH Yan and JW Yin and LX Luo and MM He and XJ Cheng and SY Shen and JL Zhang, CHEMICAL ENGINEERING JOURNAL, 478, 147454 (2023). (DOI: 10.1016/j.cej.2023.147454) (abstract)
Facile spinning of tough and conductive eutectogel fibers via Li+-induced dense hydrogen-bond networks, LT Fang and C Zhang and WJ Ge and MM Rong and F Chen and ZJ Chen and XH Wang and ZJ Zheng and QY Huang, CHEMICAL ENGINEERING JOURNAL, 478, 147405 (2023). (DOI: 10.1016/j.cej.2023.147405) (abstract)
Self-excited converging shock structure in a complex plasma medium, G Arora and S Maity, PHYSICAL REVIEW E, 108, 055209 (2023). (DOI: 10.1103/PhysRevE.108.055209) (abstract)
The effect of collisions on the chemomechanics of ice-covered silica slabs: a molecular dynamics study, R Alfaridzi and HM Urbassek and Y Rosandi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 32208-32215 (2023). (DOI: 10.1039/d3cp03892k) (abstract)
Tutorial: Deep learning prediction of thermophysical properties for liquid multicomponent alloys, RL Xiao and KL Liu and Y Ruan and L Hu and B Wei, JOURNAL OF APPLIED PHYSICS, 134, 191101 (2023). (DOI: 10.1063/5.0173250) (abstract)
Emergence of selectivity and specificity in a coarse-grained model of the nuclear pore complex with sequence-agnostic FG-Nups, MK Patel and B Chakrabarti and AS Panwar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 32824-32836 (2023). (DOI: 10.1039/d3cp03746k) (abstract)
Model Amphiphilic Polymer Conetworks in the Bulk: Dissipative Particle Dynamics Simulations of Their Self-Assembly and Mechanical Properties, DG Tsalikis and M Ciobanu and CS Patrickios and Y Higuchi, MACROMOLECULES, 56, 9299-9311 (2023). (DOI: 10.1021/acs.macromol.3c01392) (abstract)
Colloidal Nafion Particles: Are Cylinders Ubiquitous?, JM Klein and C Welch and S Ponnurangam and A Tarokh and K Karan and ME Hawley and A Sokolova and SD Yim and RP Hjelm and YS Kim, ACS MACRO LETTERS, 12, 1648-1653 (2023). (DOI: 10.1021/acsmacrolett.3c00616) (abstract)
Multiscale simulations reveal TDP-43 molecular-level interactions driving condensation, HI Ingólfsson and A Rizuan and XK Liu and P Mohanty and PCT Souza and SJ Marrink and MT Bowers and J Mittal and J Berry, BIOPHYSICAL JOURNAL, 122, 4370-4381 (2023). (DOI: 10.1016/j.bpj.2023.10.016) (abstract)
Influence of friction on the packing efficiency and short-to- intermediate range structure of hard-sphere systems, JJ Tang and XH Wen and Z Zhang and DY Wang and XB Huang and YJ Wang, JOURNAL OF CHEMICAL PHYSICS, 159, 194901 (2023). (DOI: 10.1063/5.0175513) (abstract)
Response of ionizable block copolymer assemblies to solvent dielectrics: A molecular dynamics study, M Senanayake and D Aryal and GS Grest and D Perahia, JOURNAL OF CHEMICAL PHYSICS, 159, 194904 (2023). (DOI: 10.1063/5.0174410) (abstract)
Cavity formation at metal-water interfaces, T Eggert and NG Hörmann and K Reuter, JOURNAL OF CHEMICAL PHYSICS, 159, 194702 (2023). (DOI: 10.1063/5.0167406) (abstract)
Active learning prediction and experimental confirmation of atomic structure and thermophysical properties for liquid Hf76 W24 refractory alloy, KL Liu and RL Xiao and Y Ruan and B Wei, PHYSICAL REVIEW E, 108, 055310 (2023). (DOI: 10.1103/PhysRevE.108.055310) (abstract)
Improved Protein Model in SPICA Force Field, T Yamada and Y Miyazaki and S Harada and A Kumar and S Vanni and W Shinoda, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8967-8977 (2023). (DOI: 10.1021/acs.jctc.3c01016) (abstract)
Coarse-Grained Models to Study Protein-DNA Interactions and Liquid- Liquid Phase Separation, U Kapoor and YC Kim and J Mittal, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1717-1731 (2023). (DOI: 10.1021/acs.jctc.3c00525) (abstract)
Charge Asymmetry Suppresses Coarsening Dynamics in Polyelectrolyte Complex Coacervation, SS Chen and ZG Wang, PHYSICAL REVIEW LETTERS, 131, 218201 (2023). (DOI: 10.1103/PhysRevLett.131.218201) (abstract)
Double superionicity in icy compounds at planetary interior conditions, K de Villa and F González-Cataldo and B Militzer, NATURE COMMUNICATIONS, 14, 7580 (2023). (DOI: 10.1038/s41467-023-42958-0) (abstract)
Accelerating Macroscale Superlubricity through Carbon Quantum Dots on Engineering Steel Surfaces, CH Du and T Yang and TT Yu and LQ Zhang and XD Sui and YG Feng and XB Wang and DA Wang, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202310880) (abstract)
Molecular Dynamics Study on Adding Tungsten-Carbide Grains to 304 Stainless Steel Polycrystals, CS Dong and W Jiang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2023). (DOI: 10.1002/pssb.202300282) (abstract)
Atomistic Modeling of the Effect of Temperature on Interfacial Properties of 3D-Printed Continuous Carbon Fiber-Reinforced Polyamide 6 Composite: From Processing to Loading, SR Wang and X Yan and BN Chang and SQ Liu and LH Shao and WX Zhang and YD Zhu and XL Ding, ACS APPLIED MATERIALS & INTERFACES, 15, 56454-56463 (2023). (DOI: 10.1021/acsami.3c12372) (abstract)
Enhancing Structure-Property Relationships in Porous Materials through Transfer Learning and Cross-Material Few-Shot Learning, H Park and Y Kang and J Kim, ACS APPLIED MATERIALS & INTERFACES, 15, 56375-56385 (2023). (DOI: 10.1021/acsami.3c10323) (abstract)
Predicting Natural Rubber Crystallinity by a Novel Machine Learning Algorithm Based on Molecular Dynamics Simulation Data, QH Chen and ZJ Liu and YD Huang and AW Hu and WH Huang and LQ Zhang and LH Cui and J Liu, LANGMUIR, 39, 17088-17099 (2023). (DOI: 10.1021/acs.langmuir.3c01878) (abstract)
Ligament rotation-dominated creep in stochastic bicontinuous nanoporous metallic glass, YH Zhang and YQ Hu and JF Xu and SH Ding and WW Wu and R Xia, MATERIALS & DESIGN, 236, 112480 (2023). (DOI: 10.1016/j.matdes.2023.112480) (abstract)
The nanocrystalline and high density dislocation-Enabled ultrahigh strength and ductility of Al0.4Co0.5V0.2FeNi high entropy alloy, Y Li and Z Yang and P Wang and HB Duan and W Yang and ZJ Ma and C Wu and JP Li, MATERIALS & DESIGN, 236, 112493 (2023). (DOI: 10.1016/j.matdes.2023.112493) (abstract)
Unusual plastic deformation mechanism in copper-high entropy alloy nanocomposites: Insights from molecular dynamics simulations, DTH Hue and NV Lam and V Nguyen and VT Le and VH Dinh and TG Nguyen and LV Lich, MATERIALS TODAY COMMUNICATIONS, 37, 107627 (2023). (DOI: 10.1016/j.mtcomm.2023.107627) (abstract)
Structure and Dynamics of Composites of Star Polymers in a Linear Polymer Matrix, CAC Rubio and JP Fan and MK Hanrahan and JF Douglas and FW Starr, MACROMOLECULES, 56, 9324-9335 (2023). (DOI: 10.1021/acs.macromol.3c01558) (abstract)
Kinematic Viscosity Prediction of Polyalkylene Glycol in a Deep-Sea Environment from Molecular Dynamics, DC Xiao and YP Deng and ZY Wang and ZW Jiang and YS Liu, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 68, 3162-3172 (2023). (DOI: 10.1021/acs.jced.3c00432) (abstract)
Enhanced diffusion of tracer particles in nonreciprocal mixtures, A Benois and M Jardat and V Dahirel and V Démery and J Agudo-Canalejo and R Golestanian and P Illien, PHYSICAL REVIEW E, 108, 054606 (2023). (DOI: 10.1103/PhysRevE.108.054606) (abstract)
Conformation-Induced stiffening effect of crosslinked polymer thin films, ZY Zhang and P Bai and YH Xiao and YL Guo and YM Wang, COMMUNICATIONS PHYSICS, 6, 332 (2023). (DOI: 10.1038/s42005-023-01450-3) (abstract)
Effect of Fe-O ReaxFF on Liquid Iron Oxide Properties Derived from Reactive Molecular Dynamics, LC Thijs and EM Kritikos and A Giusti and MA van Ende and ACT van Duin and XC Mi, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 10339-10355 (2023). (DOI: 10.1021/acs.jpca.3c06646) (abstract)
Nanoscale friction analysis using asperity cross-section and longitudinal section area, Y Zhang and YY Sun and SJ Wu, MATERIALS TODAY COMMUNICATIONS, 37, 107576 (2023). (DOI: 10.1016/j.mtcomm.2023.107576) (abstract)
Exploring the relationship between interfacial adhesion, molecular dynamics, and the brill transition in fully bio-based polyamide 1010 nanocomposites reinforced by two-dimensional materials, GM Pinto and E Helal and E David and CF Woellner and NR Demarquette and GJM Fechine, POLYMER, 289, 126482 (2023). (DOI: 10.1016/j.polymer.2023.126482) (abstract)
Correlation between grain size and dynamic response of NiTi alloy during intense shock-induced multi-spallation, XY Wu and F Wang and J Wang and X Yang and XG Zeng and H Zhang and C Lv and XY Pei, MATERIALS TODAY COMMUNICATIONS, 37, 107515 (2023). (DOI: 10.1016/j.mtcomm.2023.107515) (abstract)
Shock-Induced Microstructural Evolution, Phase Transformation, Sintering of Al-Ni Dissimilar Nanoparticles: A Molecular Dynamics Study, J Jiang and WF Sun and N Luo, CHEMPHYSCHEM, 24 (2023). (DOI: 10.1002/cphc.202300419) (abstract)
Evidence for Complex Dynamics in Glassy Fast Ion Conductors: The Case of Sodium Thiosilicates, SS Sorensen and MM Smedskjaer and M Micoulaut, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10179-10188 (2023). (DOI: 10.1021/acs.jpcb.3c02909) (abstract)
Transformation- and twinning-induced plasticity in phase-separated bcc Nb-Zr alloys: an atomistic study, MM Hasan and SG Srinivasan and D Choudhuri, JOURNAL OF MATERIALS SCIENCE, s10853-023-09078-y (2023). (DOI: 10.1007/s10853-023-09078-y) (abstract)
Bridging condensins mediate compaction of mitotic chromosomes, G Forte and L Boteva and F Conforto and N Gilbert and PR Cook and D Marenduzzo, JOURNAL OF CELL BIOLOGY, 223, e202209113 (2023). (DOI: 10.1083/jcb.202209113) (abstract)
High-temperature strain-mediated oxidation of 2D MoS2, M Rouhani and J Hobley and K Lin and M Hofmann and YC Yao and YH Chang and RW Carpick and JD Schall and YR Jeng, MATERIALS & DESIGN, 236, 112490 (2023). (DOI: 10.1016/j.matdes.2023.112490) (abstract)
Towards a reliable nanohardness-dose correlation of ion-irradiated materials from nanoindentation tests: A case study in proton-irradiated vanadium, S Chen and JX Yuan and SM Wang and LY Mei and JH Yan and L Li and QH Zhang and ZX Zhu and J Lv and YF Xue and YK Dou and XZ Xiao and X Guo and K Jin, INTERNATIONAL JOURNAL OF PLASTICITY, 171, 103804 (2023). (DOI: 10.1016/j.ijplas.2023.103804) (abstract)
Molecular dynamics models to investigate the diffusion behavior of emulsified asphalt, M Wu and ZP You, CONSTRUCTION AND BUILDING MATERIALS, 409, 134061 (2023). (DOI: 10.1016/j.conbuildmat.2023.134061) (abstract)
Shear stress-induced delamination method for the mass production of Ti3C2Tx MXene nanosheets, ZH Zhou and LF Wei and Y Yi and SY Feng and ZY Zhan and D Tian and CH Lu, JOURNAL OF MATERIOMICS, 9, 1151-1159 (2023). (DOI: 10.1016/j.jmat.2023.08.002) (abstract)
Modelling electrified microporous carbon/electrolyte electrochemical interface and unraveling charge storage mechanism by machine learning accelerated molecular dynamics, YF Zhang and H Huang and J Tian and CW Li and YC Jiang and Z Fan and LJ Pan, ENERGY STORAGE MATERIALS, 63, 103069 (2023). (DOI: 10.1016/j.ensm.2023.103069) (abstract)
Room-temperature super-elongation in high-entropy alloy nanopillars, Q Zhang and RM Niu and Y Liu and JX Jiang and F Xu and X Zhang and JM Cairney and XH An and XZ Liao and HJ Gao and XY Li, NATURE COMMUNICATIONS, 14, 7469 (2023). (DOI: 10.1038/s41467-023-42894-z) (abstract)
Atomic cluster expansion for a general-purpose interatomic potential of magnesium, E Ibrahim and Y Lysogorskiy and M Mrovec and R Drautz, PHYSICAL REVIEW MATERIALS, 7, 113801 (2023). (DOI: 10.1103/PhysRevMaterials.7.113801) (abstract)
Molecular Dynamics Simulation on the Heat Transfer in the Cross-Linked Poly(dimethylsiloxane), WF Zhang and ZM Hu and YL Lu and TH Zhou and H Zhang and XY Zhao and L Liu and LQ Zhang and YY Gao, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10243-10251 (2023). (DOI: 10.1021/acs.jpcb.3c06476) (abstract)
Core atoms escape from the shell: reverse segregation of Pb-Al core- shell nanoclusters via nanoscale melting, WK Wu and T Pavloudis and RE Palmer, DISCOVER NANO, 18, 143 (2023). (DOI: 10.1186/s11671-023-03924-3) (abstract)
Influence of temperature on the process of hydrogen bond symmetrization in ε-FeOOH, ZS Lei and XW Sun and XX Wang and ZJ Liu and T Song and JH Tian, PHYSICAL REVIEW B, 108, 184105 (2023). (DOI: 10.1103/PhysRevB.108.184105) (abstract)
Microscopic insights on ion transport in Li3OCl1-xBrx anti- perovskites from metadynamics simulations, SK Moharana and PP Kumar, SOLID STATE IONICS, 403, 116409 (2023). (DOI: 10.1016/j.ssi.2023.116409) (abstract)
Wetting and spreading of AgCuTi on Fe substrate at high temperatures: A molecular dynamics study, YL Li and H Wang and L Weng and B Tu and M Lei, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 5783-5790 (2023). (DOI: 10.1016/j.jmrt.2023.11.082) (abstract)
A simulation study on the effect of polymer-NP interaction strength on the glass transition temperature and phase separation in polymer nanocomposites, RAA Khan and AM Alsaad and A Zulfqar and M Mateen and QM Al Bataineh and BS Al-Anzi and HSM Abd-Rabboh and GA Ashraf and A Telfah and MB Luo, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-09074-2) (abstract)
Engineering Relaxor Behavior in (BaTiO3)n/(SrTiO3)n Superlattices, E Lupi and RB Wexler and D Meyers and A Zahradnik and YZ Jiang and S Susarla and R Ramesh and LW Martin and AM Rappe, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202302012) (abstract)
Calculating shear viscosity with confined non-equilibrium molecular dynamics: a case study on hematite - PAO-2 lubricant, D Mathas and D Sarpa and W Holweger and M Wolf and C Bohnert and V Bakolas and J Procelewska and J Franke and P Rödel and CK Skylaris, RSC ADVANCES, 13, 33994-34002 (2023). (DOI: 10.1039/d3ra06929j) (abstract)
Plastic Avalanches in Metal-Organic Framework Crystals Due to the Dynamic Phase Mixing, J Zhang and J Ke and B Wang and XM Chen, ACS APPLIED MATERIALS & INTERFACES, 15, 54692-54701 (2023). (DOI: 10.1021/acsami.3c13480) (abstract)
The influence of molecular shape on glass-forming behavior in a minimalist trimer model, MVU Wassermann and ER Soulé and C Balbuena, SOFT MATTER, 19, 9282-9292 (2023). (DOI: 10.1039/d3sm01495a) (abstract)
Molecular Simulations of Ionic Liquids at Charged Graphite Interfaces, PA Bonnaud and H Shiba, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22917-22933 (2023). (DOI: 10.1021/acs.jpcc.3c06257) (abstract)
Kinetic Mechanism of Surfactant-Based Molecular Recognition: Selective Permeability across an Oil-Water Interface Regulated by Supramolecular Aggregates, HH Zhou and E Shiel and T Bell and SC Lin and S Lenhert, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 10201-10214 (2023). (DOI: 10.1021/acs.jpcb.3c05017) (abstract)
Exploring the Potential of Hierarchical Zeolite-Templated Carbon Materials for High-Performance Li-O2 Batteries: Insights from Molecular Simulations, K Hayat and D Bahamon and LF Vega and A AlHajaj, ACS APPLIED MATERIALS & INTERFACES, 15, 54432-54445 (2023). (DOI: 10.1021/acsami.3c11586) (abstract)
Elucidating the role of pulse shaping on defects formation in aluminum alloys fabricated by powder bed fusion, DD Branco and E Ganju and LC An and N Chawla and GJ Cheng, ADDITIVE MANUFACTURING, 78, 103848 (2023). (DOI: 10.1016/j.addma.2023.103848) (abstract)
Study on the continuum formation pathway and formation mechanism of slag phase in cohesive zone, XY Fan and YN Huang and SC Gao and JL Zhang and KX Jiao, CHEMICAL PHYSICS LETTERS, 833, 140961 (2023). (DOI: 10.1016/j.cplett.2023.140961) (abstract)
Efficient Molecular Dynamics Simulations of Deep Eutectic Solvents with First-Principles Accuracy Using Machine Learning Interatomic Potentials, O Shayestehpour and S Zahn, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8732-8742 (2023). (DOI: 10.1021/acs.jctc.3c00944) (abstract)
An Investigation of the Growth of Fatigue Cracks in Single Crystal Superelastic NiTi Under High Strain Level Using Molecular Dynamics Simulations, S Ataollahi and MJ Mahtabi, ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING (2023). (DOI: 10.1007/s13369-023-08460-x) (abstract)
Minimum current for detachment of electrolytic bubbles, YX Zhang and D Lohse, JOURNAL OF FLUID MECHANICS, 975, R3 (2023). (DOI: 10.1017/jfm.2023.898) (abstract)
Machine learning molecular dynamics reveals the structural origin of the first sharp diffraction peak in high-density silica glasses, K Kobayashi and M Okumura and H Nakamura and M Itakura and M Machida and S Urata and K Suzuya, SCIENTIFIC REPORTS, 13, 18721 (2023). (DOI: 10.1038/s41598-023-44732-0) (abstract)
Carbon dioxide sequestration in natural gas hydrates - effect of flue and noble gases, M Sharma and S Singh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 30211-30222 (2023). (DOI: 10.1039/d3cp03777k) (abstract)
Effects of graphene oxide on shearing performance of C-S-H composites: a molecular dynamics study, WQ Chen and SJ Lu and SY Yu and C Gong and ZH Wang and Y Gao, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-09101-2) (abstract)
Impacts of defects on the mechanical and thermal properties of SiC and GeC monolayers, K Ren and L Huang and HB Shu and GQ Zhang and WH Mu and HP Zhang and HS Qin and G Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 32378-32386 (2023). (DOI: 10.1039/d3cp04538b) (abstract)
Understanding Ionic Diffusion Mechanisms in Li2S Coatings for Solid-State Batteries: Development of a Tailored Reactive Force Field for Multiscale Simulations, M D'Amore and MY Yang and T Das and AM Ferrari and MM Kim and R Rocca and M Sgroi and A Fortunelli and WA III Goddard, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22880-22888 (2023). (DOI: 10.1021/acs.jpcc.3c04991) (abstract)
Lightweight Extendable Stacking Framework for Structure Classification in Atomistic Simulations, YH Deng and YY Wang and K Xu and YM Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8332-8339 (2023). (DOI: 10.1021/acs.jctc.3c00838) (abstract)
Effect of Salinity on CO2 Thermodiffusion in Aqueous Mixtures by Molecular Dynamics Simulations, FM Coelho and LFM Franco and A Firoozabadi, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 11, 17086-17097 (2023). (DOI: 10.1021/acssuschemeng.3c05269) (abstract)
Organic Conjugated Small Molecules with High Thermal Conductivity as an Effective Coupling Layer for Heat Transfer, DQ Liu and ST Wang and JJ Zhang and JH Zeng and M Han and YM Yao and JB Xu and XL Zeng and R Sun, ACS APPLIED MATERIALS & INTERFACES, 15, 54818-54828 (2023). (DOI: 10.1021/acsami.3c12927) (abstract)
Topotactically transformable antiphase boundaries with enhanced ionic conductivity, K Xu and SW Hung and WL Si and YS Wu and CR Huo and P Yu and XY Zhong and J Zhu, NATURE COMMUNICATIONS, 14, 7382 (2023). (DOI: 10.1038/s41467-023-43086-5) (abstract)
A generalized Knudsen theory for gas transport with specular and diffuse reflections, JH Qian and HA Wu and FC Wang, NATURE COMMUNICATIONS, 14, 7386 (2023). (DOI: 10.1038/s41467-023-43104-6) (abstract)
Mechanisms of electric field-induced interactions between nanodroplets transmitted through a graphene monolayer, LJ Li and QQ Cao and DD Liu, JOURNAL OF MOLECULAR LIQUIDS, 390, 123005 (2023). (DOI: 10.1016/j.molliq.2023.123005) (abstract)
Shock response of single crystal rhenium: Effect of crystallographic orientation, MD Hu and C Xu and PW Li and Z Lang and HP Liu and P Wang and CM Liu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 4812-4824 (2023). (DOI: 10.1016/j.jmrt.2023.10.248) (abstract)
Ab Initio Phase Diagram of Gold in Extreme Conditions, P Richard and A Castellano and R Béjaud and L Baguet and J Bouchet and G Geneste and F Bottin, PHYSICAL REVIEW LETTERS, 131, 206101 (2023). (DOI: 10.1103/PhysRevLett.131.206101) (abstract)
How confined spaces induce layered crystallization of Al-Ti alloys, D Zhang and YJ Ma and J Huang and JP Qian and ZC Li and WK Wu and H Li, MATERIALS TODAY COMMUNICATIONS, 37, 107456 (2023). (DOI: 10.1016/j.mtcomm.2023.107456) (abstract)
Cellulose fiber-enabled mitigation of polysulfide shuttling and dendritic lithium growth in lithium-sulfur batteries, YC Zhou and RX Chen and JJ He and XD Li, JOURNAL OF POWER SOURCES, 584, 233595 (2023). (DOI: 10.1016/j.jpowsour.2023.233595) (abstract)
Light in correlated disordered media, K Vynck and R Pierrat and R Carminati and LS Froufe-Pérez and F Scheffold and R Sapienza and S Vignolini and JJ Saenz, REVIEWS OF MODERN PHYSICS, 95, 045003 (2023). (DOI: 10.1103/RevModPhys.95.045003) (abstract)
Exploring the viscosity and structural behavior of confined hydrogen: A molecular dynamics approach, F Yousefi and O Farzadian and M Shafiee, JOURNAL OF MOLECULAR LIQUIDS, 390, 123028 (2023). (DOI: 10.1016/j.molliq.2023.123028) (abstract)
Radiative heat exchange driven by acoustic vibration modes between two solids at the atomic scale, MG Viloria and Y Guo and S Merabia and R Messina and P Ben-Abdallah, PHYSICAL REVIEW B, 108, L201402 (2023). (DOI: 10.1103/PhysRevB.108.L201402) (abstract)
Insight into the effect of side chains on thermal transport of organic semiconductors, C Yang and WT Wang and BY Peng and WX Ji and XY Wang, NANOSCALE, 15, 19099-19109 (2023). (DOI: 10.1039/d3nr04275h) (abstract)
Mechanical Properties of Low-Molecular-Weight Peptide Hydrogels Improved by Thiol-Ene Click Chemistry, YS Xiong and XH Hu and JJ Ding and XZ Wang and ZX Xue and YZ Niu and SH Zhang and CM Sun and WL Xu, LANGMUIR, 39, 16750-16759 (2023). (DOI: 10.1021/acs.langmuir.3c01906) (abstract)
Reactive force field potential with shielded long-range Coulomb interaction: Application to graphene-water capacitors, U Nwankwo and CH Lam and N Onofrio, JOURNAL OF APPLIED PHYSICS, 134, 184502 (2023). (DOI: 10.1063/5.0173333) (abstract)
Inducing stratification of colloidal mixtures with a mixed binary solvent, BH Liu and GS Grest and SF Cheng, SOFT MATTER, 19, 9195-9205 (2023). (DOI: 10.1039/d3sm01192e) (abstract)
Accurate Force Fields for Atomistic Simulations of Oxides, Hydroxides, and Organic Hybrid Materials up to the Micrometer Scale, K Kanhaiya and M Nathanson and PJ In't Veld and C Zhu and I Nikiforov and EB Tadmor and YK Choi and W Im and RK Mishra and H Heinz, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8293-8322 (2023). (DOI: 10.1021/acs.jctc.3c00750) (abstract)
Grain size dependence of grain rotation under high pressure and high temperature, Q Liu and ZW Xiong and XR Liu and LM Fang and C Lv and J Yang and Y Liu and YJ Zhang and WK Zhu and J Li and YY Yu and ZP Gao, JOURNAL OF APPLIED PHYSICS, 134, 185903 (2023). (DOI: 10.1063/5.0164783) (abstract)
Understanding the influence of secondary building units on the thermal conductivity of metal-organic frameworks via high-throughput computational screening, YC Lin and RH Cheng and TG Liang and WX Wu and S Li and W Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 32407-32415 (2023). (DOI: 10.1039/d3cp04640k) (abstract)
Effect of temperature, pressure, crystal defect types, and densities on the mechanical behavior of tungsten under tensile deformation: A molecular dynamics simulation study, A Alivaliollahi and G Alahyarizadeh and A Minuchehr, NUCLEAR MATERIALS AND ENERGY, 37, 101555 (2023). (DOI: 10.1016/j.nme.2023.101555) (abstract)
Reaction analysis and the removal mechanism of organic contaminants in plasma cleaning: a molecular dynamics simulation, QS Bai and XJ Liu and H Sun and YH Li and XS Xu and P Zhang, NEW JOURNAL OF CHEMISTRY, 47, 22508-22517 (2023). (DOI: 10.1039/d3nj04298g) (abstract)
Hydrophobicity of molecular-scale textured surfaces: The case of zeolitic imidazolate frameworks, an atomistic perspective, A Le Donne and JD Littlefair and M Tortora and S Merchiori and L Bartolomé and Y Grosu and S Meloni, JOURNAL OF CHEMICAL PHYSICS, 159, 184709 (2023). (DOI: 10.1063/5.0173110) (abstract)
Gaussian representation of coarse-grained interactions of liquids: Theory, parametrization, and transferability, J Jin and J Hwang and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 159, 184105 (2023). (DOI: 10.1063/5.0160567) (abstract)
Osmotic swelling behavior of surface-charged ionic microgels, MO Alziyadi and AR Denton, JOURNAL OF CHEMICAL PHYSICS, 159, 184901 (2023). (DOI: 10.1063/5.0161027) (abstract)
Heat conductivity from energy-density fluctuations, E Drigo and MG Izzo and S Baroni, JOURNAL OF CHEMICAL PHYSICS, 159, 184107 (2023). (DOI: 10.1063/5.0168732) (abstract)
Effect of grain-boundary character on segregation of vacancies: Thermodynamic aspects, S Mridha and A Choudhury and K Subramanian, PHYSICAL REVIEW MATERIALS, 7, 113605 (2023). (DOI: 10.1103/PhysRevMaterials.7.113605) (abstract)
Molecular Dynamics Study of Silicon Carbide Using an Ab Initio-Based Neural Network Potential: Effect of Composition and Temperature on Crystallization Behavior, J Lim and Y Shim and J Park and H Yoon and M Shim and YG Kim and DS Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22692-22703 (2023). (DOI: 10.1021/acs.jpcc.3c04224) (abstract)
Analysis and Augmentation of Guest-Host Interaction Energy Models as CHA and AEI Zeolite Crystallization Phase Predictors, C Waitt and XY Gao and R Gounder and A Debellis and S Prasad and A Moini and WF Schneider, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22740-22751 (2023). (DOI: 10.1021/acs.jpcc.3c05421) (abstract)
The boson peak in silicate glasses: insight from molecular dynamics, A El Hamdaoui and E Ghardi and A Atila and H Jabraoui and M Badawi and A Hasnaoui and S Ouaskit, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 31270-31280 (2023). (DOI: 10.1039/d3cp02912c) (abstract)
Structure, Dynamics, and Hydrogen Transport in Amorphous Polymers: An Analysis of the Interplay between Free Volume Element Distribution and Local Segmental Dynamics from Molecular Dynamics Simulations, M Al Otmi and F Willmore and J Sampath, MACROMOLECULES, 56, 9042-9053 (2023). (DOI: 10.1021/acs.macromol.3c01508) (abstract)
Universal interatomic potential for perovskite oxides, J Wu and JY Yang and YJ Liu and D Zhang and YD Yang and YZ Zhang and LF Zhang and S Liu, PHYSICAL REVIEW B, 108, L180104 (2023). (DOI: 10.1103/PhysRevB.108.L180104) (abstract)
K-Means Clustering Coarse-Graining (KMC-CG): A Next Generation Methodology for Determining Optimal Coarse-Grained Mappings of Large Biomolecules, JB Wu and WZ Xue and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8987-8997 (2023). (DOI: 10.1021/acs.jctc.3c01053) (abstract)
Environmental memory boosts group formation of clueless individuals, CS Dias and M Trivedi and G Volpe and NAM Araújo and G Volpe, NATURE COMMUNICATIONS, 14, 7324 (2023). (DOI: 10.1038/s41467-023-43099-0) (abstract)
Targeting the Spike: Repurposing Mithramycin and Dihydroergotamine to Block SARS-CoV-2 Infection, S Stagnoli and G Macari and P Corsi and B Capone and A Vidaurrazaga and J Ereño-Orbea and A Ardá and F Polticelli and J Jiménez-Barbero and NGA Abrescia and I Coluzza, ACS OMEGA, 8, 43490-43499 (2023). (DOI: 10.1021/acsomega.3c02921) (abstract)
Insight of temperature and density-driven transition of sawtooth penta- silicene nanoribbons via molecular dynamics study, HA Huy and TQ Tuan and VT Tri and NH Yen and OK Le and QD Ho and NT Long, MATERIALS TODAY COMMUNICATIONS, 37, 107490 (2023). (DOI: 10.1016/j.mtcomm.2023.107490) (abstract)
Molecular insight into water desalination mechanism through g-C3N4 nano-slit membranes: Effect of slit sizes, terminal groups, and number of layers, MR Madhoush and MH Sarrafzadeh and A Hosseinian, JOURNAL OF MOLECULAR LIQUIDS, 392, 123532 (2023). (DOI: 10.1016/j.molliq.2023.123532) (abstract)
Effects of temperature and strain rate on dynamic crack propagation in brittle silicon, CY Wang and XQ Sun and QL Xue and CL Li and W Wang and FX Song and JY Mo, MATERIALS TODAY COMMUNICATIONS, 37, 107542 (2023). (DOI: 10.1016/j.mtcomm.2023.107542) (abstract)
Size matters: asphaltenes with enlarged aromatic cores promote heat transfer in organic phase-change materials, AD Glova and VM Nazarychev and SV Larin and AA Gurtovenko and SV Lyulin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 32196-32207 (2023). (DOI: 10.1039/d3cp02953k) (abstract)
Cross-stream oscillations in the granular flow through a vertical channel, B Debnath and KK Rao and V Kumaran, JOURNAL OF FLUID MECHANICS, 975, A10 (2023). (DOI: 10.1017/jfm.2023.853) (abstract)
Molecular Dynamics Simulation Study on High Temperature Oxidation Mechanism of n-Propylbenzene, ZH Zhou and SH Wang and DC Huang and B Liu and HB Ning, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 44, 20230276 (2023). (DOI: 10.7503/cjcu20230276) (abstract)
Investigation of interfacial matching between 3C-SiC substrate crystals and its surface layer deposited Cu elements using molecular dynamics simulations, Y Gao and Q Xie and TH Gao and WS Yang and LX Li and YT Liu and Q Chen and Z Tian and YC Liang and QQ Xiao, SURFACES AND INTERFACES, 43, 103600 (2023). (DOI: 10.1016/j.surfin.2023.103600) (abstract)
Extended X-ray absorption fine structure of dynamically-compressed copper up to 1 terapascal, H Sio and A Krygier and DG Braun and RE Rudd and SA Bonev and F Coppari and M Millot and DE Fratanduono and N Bhandarkar and M Bitter and DK Bradley and PC Efthimion and JH Eggert and L Gao and KW Hill and R Hood and W Hsing and N Izumi and G Kemp and B Kozioziemski and OL Landen and K Le Galloudec and TE Lockard and A Mackinnon and JM Mcnaney and N Ose and HS Park and BA Remington and MB Schneider and S Stoupin and DB Thorn and S Vonhof and CJ Wu and Y Ping, NATURE COMMUNICATIONS, 14, 7046 (2023). (DOI: 10.1038/s41467-023-42684-7) (abstract)
Plastic Deformation in Aluminum Columnar Nanograins, SJ Dong and CZ Zhou, JOM (2023). (DOI: 10.1007/s11837-023-06247-x) (abstract)
Dual-Side Fabrication of Nanopores on Bilayer Graphene Membranes for Selective Ion Transport, H Qi and ZY Zhang and L Li and WH Yang and Y Tao and KD Bi, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22646-22653 (2023). (DOI: 10.1021/acs.jpcc.3c04886) (abstract)
Extension of the MolMod Database to Transferable Force Fields, S Schmitt and G Kanagalingam and F Fleckenstein and D Froescher and H Hasse and S Stephan, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 63, 7148-7158 (2023). (DOI: 10.1021/acs.jcim.3c01484) (abstract)
Cathode Atomic Structures and Their Electrolyte Interfaces in Lithium- sulfur Batteries, T Duivenvoorden and S Sanderson and DJ Searles, BATTERIES & SUPERCAPS (2023). (DOI: 10.1002/batt.202300324) (abstract)
Theta Temperature Depression of Mechanically Interlocked Polymers: 2catenane as a Model Polymer, H Guo and K Qian and M Tsige, MACROMOLECULES, 56, 9164-9174 (2023). (DOI: 10.1021/acs.macromol.3c01509) (abstract)
Combined Theoretical and Experimental Study of the Moire Dislocation Network at the SrTiO3-(La,Sr)(Al,Ta)O3 Interface, C Ricca and E Skoropata and MD Rossell and R Erni and U Staub and U Aschauer, ACS APPLIED MATERIALS & INTERFACES, 15, 53678-53687 (2023). (DOI: 10.1021/acsami.3c10958) (abstract)
Toward Metal Extraction from Regolith: Theoretical Investigation of the Solvation Structure and Dynamics of Metal Ions in Ionic Liquids, AF Islam and S Banerjee, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9985-9996 (2023). (DOI: 10.1021/acs.jpcb.3c04057) (abstract)
Nucleation Rate of N2 and O2 in Cryogenic H2 and He, JO Song and JD Berry and E Goudeli, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9976-9984 (2023). (DOI: 10.1021/acs.jpcb.3c03364) (abstract)
Accuracy Assessment of Atomistic Neural Network Potentials: The Impact of Cutoff Radius and Message Passing, JF Xia and YL Zhang and B Jiang, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 9874-9883 (2023). (DOI: 10.1021/acs.jpca.3c06024) (abstract)
Transition from electron-dominated to phonon-driven thermal transport in tungsten under extreme pressures, N Bhatt and P Karna and S Thakur and A Giri, PHYSICAL REVIEW MATERIALS, 7, 115001 (2023). (DOI: 10.1103/PhysRevMaterials.7.115001) (abstract)
Advanced-Glycation Endproducts: How cross-linking properties affect the collagen fibril behavior, J Kamml and C Acevedo and DS Kammer, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 148, 106198 (2023). (DOI: 10.1016/j.jmbbm.2023.106198) (abstract)
Effect of the Temperature on Interfacial Properties of CO2/H2 Mixtures Contacting with Brine and Hydrophilic Silica by Molecular Dynamics Simulations, C Chen and J Xia and H Bahai, ENERGY & FUELS, 37, 18986-18995 (2023). (DOI: 10.1021/acs.energyfuels.3c03164) (abstract)
Comprehensive scrutiny of surface mechanical parameters of graphyne- based materials for metal-ions and metal-air batteries applications: A perspective and a hybrid atomistic-continuum model, A Azizi and R Momen and S Rezaee and M Hosseini and F Heydarian and AQ Pan, JOURNAL OF ENERGY STORAGE, 74, 109478 (2023). (DOI: 10.1016/j.est.2023.109478) (abstract)
Molecular investigation on temperature-dependent mechanical properties of PMMA/CNT nanocomposite, JF Wang and PH Li and XB Tian and SQ Shi and LH Tam, ENGINEERING FRACTURE MECHANICS, 293, 109705 (2023). (DOI: 10.1016/j.engfracmech.2023.109705) (abstract)
Molecular Insights into the Salinity Effects on Movability of Oil-Brine in Shale Nanopore-Throat Systems, YX Cheng and XC Lu and Q Li and XD Liu, LANGMUIR, 39, 16494-16502 (2023). (DOI: 10.1021/acs.langmuir.3c02421) (abstract)
Solubility Equilibrium Isotope Effects of Noble Gases in Water: Theory and Observations, AM Seltzer and SA Shackleton and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9802-9812 (2023). (DOI: 10.1021/acs.jpcb.3c05651) (abstract)
Anisotropic Interlayer Force Field for Group-VI Transition Metal Dichalcogenides, WW Jiang and R Sofer and X Gao and A Tkatchenko and L Kronik and WE Ouyang and M Urbakh and O Hod, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 9820-9830 (2023). (DOI: 10.1021/acs.jpca.3c04540) (abstract)
Development of a Transferable Force Field between Metal-Organic Framework and Its Polymorph, K Kim and J Kim, ACS OMEGA, 8, 44328-44337 (2023). (DOI: 10.1021/acsomega.3c06937) (abstract)
Stay Hydrated! Impact of Solvation Phenomena on the CO2 Reduction Reaction at Pb(100) and Ag(100) surfaces, O Cheong and T Bornhake and XW Zhu and MH Eikerling, CHEMSUSCHEM, 16, e202300885 (2023). (DOI: 10.1002/cssc.202300885) (abstract)
Structure of Responsive Microgels down to Ultralow Cross-Linkings, N Hazra and A Ninarello and A Scotti and JE Houston and P Mota-Santiago and E Zaccarelli and JJ Crassous, MACROMOLECULES, 57, 339-355 (2023). (DOI: 10.1021/acs.macromol.3c00766) (abstract)
Generation of Amorphous Silica Surfaces with Controlled Roughness, NP Nguyen and BB Laird, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 9831-9841 (2023). (DOI: 10.1021/acs.jpca.3c04955) (abstract)
Proportional scaling molecular dynamics simulations of the wetting experiments of water droplets on ink-patterned printing paper, X Wang and LJ Chen and CL Zhang and XP Zhang and YT Wu and B Wang, RSC ADVANCES, 13, 32852-32857 (2023). (DOI: 10.1039/d3ra05921a) (abstract)
Atomic insights into shock-induced alloying reaction of premixed Ni/Al nanolaminates, YF Xie and JL Shao and R Liu and PW Chen, JOURNAL OF CHEMICAL PHYSICS, 159, 174702 (2023). (DOI: 10.1063/5.0171468) (abstract)
Stress and heat flux via automatic differentiation, MF Langer and JT Frank and F Knoop, JOURNAL OF CHEMICAL PHYSICS, 159, 174105 (2023). (DOI: 10.1063/5.0155760) (abstract)
Janus helices: From fully attractive to hard helices, L Dal Compare and F Romano and JA Wood and A Widmer-Cooper and A Giacometti, JOURNAL OF CHEMICAL PHYSICS, 159, 174905 (2023). (DOI: 10.1063/5.0168766) (abstract)
Single-cell characterization of deformation and dynamics of mesenchymal stem cells in microfluidic systems: A computational study, XJ Qi and SH Ma and XC Jiang and HH Wu and JJ Zheng and S Wang and KQ Han and TY Zhang and JQ Gao and XJ Li, PHYSICAL REVIEW E, 108, 054402 (2023). (DOI: 10.1103/PhysRevE.108.054402) (abstract)
Exploring the structural and mechanical properties of single-Component Mo metallic glasses, M Gounzari and A Kotri and Y Belkassmi and Y Lachtioui and M Sahal, SOLID STATE COMMUNICATIONS, 376, 115373 (2023). (DOI: 10.1016/j.ssc.2023.115373) (abstract)
Development of mechanically-consistent coarse-grained molecular dynamics model: case study of mechanics of spider silk, SM Bashusqeh and NM Pugno, SCIENTIFIC REPORTS, 13, 19316 (2023). (DOI: 10.1038/s41598-023-46376-6) (abstract)
The size and shape of snowflake-shaped polymers in dilute solution: Analytical and numerical approaches, K Haydukivska and V Blavatska and J Paturej, JOURNAL OF MOLECULAR LIQUIDS, 392, 123430 (2023). (DOI: 10.1016/j.molliq.2023.123430) (abstract)
Collective Ion Adsorption on Silica Surfaces Driven by Ion Pairs, KY Wang and B Siboulet and JF Dufrêche, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22315-22335 (2023). (DOI: 10.1021/acs.jpcc.3c05113) (abstract)
Interfacial Interaction between the Ruthenium(IV) Oxide Cluster and Graphitic Carbon Nitride Governing the Photocatalytic Activity, R Ohira and SI Naya and M Fujishima and H Tada, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22076-22084 (2023). (DOI: 10.1021/acs.jpcc.3c05867) (abstract)
Valley-polarized exitonic Mott insulator in WS2/WSe2 moiré superlattice, Z Lian and YZ Meng and L Ma and I Maity and L Yan and QR Wu and X Huang and DX Chen and XT Chen and XY Chen and M Blei and T Taniguchi and K Watanabe and S Tongay and J Lischner and YT Cui and SF Shi, NATURE PHYSICS (2023). (DOI: 10.1038/s41567-023-02266-2) (abstract)
Simple generic picture of tensile toughness in solid polymer blends, D Mukherji and S Agarwal and TE de Oliveira and C Ruscher and J Rottler, PHYSICAL REVIEW MATERIALS, 7, 115601 (2023). (DOI: 10.1103/PhysRevMaterials.7.115601) (abstract)
The curvature effect on the distribution behavior of nonpolar atoms in nano-confined space, MQ Li and D Wang and LF Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 31960-31973 (2023). (DOI: 10.1039/d3cp04399a) (abstract)
Pair-distribution function of active Brownian spheres in three spatial dimensions: simulation results and analytical representation, S Bröker and M te Vrugt and J Jeggle and J Stenhammar and R Wittkowski, SOFT MATTER, 20, 224-244 (2023). (DOI: 10.1039/d3sm00987d) (abstract)
Electromechanical Origin of Phonon Dynamics Exhibiting Tunable Anisotropic Heat Transport in Layered Nanostructures, Y Kim and J Choi, SMALL METHODS (2023). (DOI: 10.1002/smtd.202301200) (abstract)
In-depth theoretical study on the structures of betaine-1,2-propanediol based deep eutectic solvents, N He and QC Chen and J Fan and FH Song and NH Dong, JOURNAL OF MOLECULAR LIQUIDS, 392, 123453 (2023). (DOI: 10.1016/j.molliq.2023.123453) (abstract)
Elucidating microcystin-LR adsorption on pyrolyzed hydrochars via experiments and molecular simulations, C Chambers and H Nagar and S Sharma and MT Reza, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 176, 106243 (2023). (DOI: 10.1016/j.jaap.2023.106243) (abstract)
A ReaxFF and DFT study of effect and mechanism of an electric field on JP-10 fuel pyrolysis, WJ Zhou and WX Zhou and YF Yue and ZJ Jia and L Yang, JOURNAL OF THE ENERGY INSTITUTE, 111, 101445 (2023). (DOI: 10.1016/j.joei.2023.101445) (abstract)
Structural origin of deformation and dynamical heterogeneity in metallic glasses, ZY Yang and LH Dai, PHYSICAL REVIEW MATERIALS, 7, 113601 (2023). (DOI: 10.1103/PhysRevMaterials.7.113601) (abstract)
Multiscale study of enhancing the fracture properties of interfacial transition zone: Insights from molecular dynamics and finite element simulations, BZ Min and X Chen and K Li and ZQ Wang, CONSTRUCTION AND BUILDING MATERIALS, 409, 133846 (2023). (DOI: 10.1016/j.conbuildmat.2023.133846) (abstract)
Atomistic insight into dendrite growth orientation transition in Al-Cu alloy, A Swamy and D Dolce and P Choudhury, MATERIALS TODAY COMMUNICATIONS, 37, 107404 (2023). (DOI: 10.1016/j.mtcomm.2023.107404) (abstract)
Reactive molecular dynamics simulations on the pyrolysis of SF6, HT Li and FP Zeng and MX Zhang and KX Zhu and Q Yao and J Tang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 445503 (2023). (DOI: 10.1088/1361-6463/ace78e) (abstract)
A multiscale approach to uncover the self-assembly of ligand-covered palladium nanocubes, XY Chen and T Vo and P Clancy, SOFT MATTER, 19, 8625-8634 (2023). (DOI: 10.1039/d3sm01140b) (abstract)
Molecular dynamics study on the mechanical behavior of vertically aligned γ-graphdiyne-graphene heterostructures under tension, ZZ Wang and HY Zhang and X Sun and YM Huo, MATERIALS TODAY COMMUNICATIONS, 37, 107465 (2023). (DOI: 10.1016/j.mtcomm.2023.107465) (abstract)
The effect of nanopores on the mechanism of martensitic transformation in pure iron during the heating-cooling cycle: A molecular dynamics study, QH Li and CC Wang and B Liu and LS Yang and R Ma and F Han and ZH Zhang and CK Li and H Wang and ZB Dong, MATERIALS TODAY COMMUNICATIONS, 37, 107481 (2023). (DOI: 10.1016/j.mtcomm.2023.107481) (abstract)
Occurrence state and nuclear magnetic resonance relaxation characteristics of confined water in quartz nanopores, Q Sun and YS Gu and ZY Xie and LY Yu and XM Ge and WJ Fang and B Liu, MOLECULAR PHYSICS (2023). (DOI: 10.1080/00268976.2023.2274964) (abstract)
Impact of the Ionomer/Carbon Ratio and Pt Loading on the Three-Phase Boundary in a Cathodic Catalytic Layer via Coarse-Grained Molecular Dynamics Simulation, SK Jiang and JL Pan and MM Deng and MT Li and N Yang and L Li and ZD Wei, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 21963-21970 (2023). (DOI: 10.1021/acs.jpcc.3c04754) (abstract)
Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions, TTB Le and AR Finney and AD Zen and T Bui and WJ Tay and K Chellappah and M Salvalaglio and A Michaelides and A Striolo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1612-1624 (2023). (DOI: 10.1021/acs.jctc.3c00719) (abstract)
GPU-accelerated artificial neural network potential for molecular dynamics simulation, M Zhang and K Hibi and J Inoue, COMPUTER PHYSICS COMMUNICATIONS, 285, 108655 (2023). (DOI: 10.1016/j.cpc.2022.108655) (abstract)
Mechanical properties of Sb2Te3 nanostructures under tensile loading, TY Lai, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, SN1009 (2023). (DOI: 10.35848/1347-4065/acebfc) (abstract)
Effect of crosslinking fraction, hardener functionality and topological quality on stress recovery of thermoset shape memory polymers: a coarse- grained molecular dynamics study, P Nourian and CD Wick and AJ Peters, SMART MATERIALS AND STRUCTURES, 32, 115001 (2023). (DOI: 10.1088/1361-665X/acfa7d) (abstract)
Thermoporoelastic Moduli from Molecular Fluctuations and Application to Moisture Effect on Amorphous Cellulose, L Brochard, JOURNAL OF ENGINEERING MECHANICS, 149, 04023087 (2023). (DOI: 10.1061/JENMDT.EMENG-7020) (abstract)
Smoothed Particle Hydrodynamics Modeling of Electrodeposition and Dendritic Growth Under Migration- and Diffusion-Controlled Mass Transport, A Cannon and JG Mcdaniel and E Ryan, JOURNAL OF ELECTROCHEMICAL ENERGY CONVERSION AND STORAGE, 20, 041006 (2023). (DOI: 10.1115/1.4056327) (abstract)
Space-resolved line shape model for sputtered atoms of finite-size targets, M Sackers and O Marchuk and S Ertmer and S Brezinsek and A Kreter, PHYSICA SCRIPTA, 98, 115603 (2023). (DOI: 10.1088/1402-4896/acfe4a) (abstract)
The role of various heterostructures on radiation tolerance of Cu-based nanocomposites, M Amini and B Azadegan, PHYSICA SCRIPTA, 98, 115406 (2023). (DOI: 10.1088/1402-4896/acfc7e) (abstract)
Decoding the nanoscale porosity in serpentinites from multidimensional electron microscopy and discrete element modelling, A Chogani and O Plümper, CONTRIBUTIONS TO MINERALOGY AND PETROLOGY, 178, 78 (2023). (DOI: 10.1007/s00410-023-02062-4) (abstract)
Studying the mechanical behavior of a generic thermoplastic by means of a fast coarse-grained molecular dynamics model, V Dötschel and S Pfaller and M Ries, POLYMERS & POLYMER COMPOSITES, 31, 09673911231208590 (2023). (DOI: 10.1177/09673911231208590) (abstract)
Atomistic Insight into the Role of Porous Structure in Accommodating the Volume Expansion of Silicon Anodes for Lithium-Ion Batteries, P Untarabut and K Banlusan, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 170, 110512 (2023). (DOI: 10.1149/1945-7111/ad0757) (abstract)
Influence of strong Coulomb coupling on diffusion in atmospheric pressure plasmas, MD Acciarri and C Moore and SD Baalrud, PLASMA SOURCES SCIENCE & TECHNOLOGY, 32, 115004 (2023). (DOI: 10.1088/1361-6595/ad0743) (abstract)
Molecular dynamics simulations study on equilibrium, transport, and interfacial properties of H2S-brine systems under conditions typical of geological sequestration, YH Dehaghani and M Assareh and F Feyzi, ENVIRONMENTAL EARTH SCIENCES, 82, 541 (2023). (DOI: 10.1007/s12665-023-11246-x) (abstract)
Anomalous Thermal Transport across the Superionic Transition in Ice, R Qiu and QY Zeng and H Wang and DD Kang and XX Yu and JY Dai, CHINESE PHYSICS LETTERS, 40, 116301 (2023). (DOI: 10.1088/0256-307X/40/11/116301) (abstract)
Exploration of Oil/Water/Gas Occurrence State in Shale Reservoir by Molecular Dynamics Simulation, LH Sun and NH Jia and C Feng and L Wang and SY Liu and W Lyu, ENERGIES, 16, 7253 (2023). (DOI: 10.3390/en16217253) (abstract)
Effect of pressure on slip length of supercritical water flow in graphene nanochannels, M Dong and JL Xu and Y Wang, PHYSICS OF FLUIDS, 35, 112003 (2023). (DOI: 10.1063/5.0171313) (abstract)
Investigation of the decomposition mechanism of MTNP melt-cast explosive at different temperatures and pressures through ReaxFF/lg molecular dynamics simulations, JS Mao and BG Wang and R Zhu and YF Chen and JB Fu, JOURNAL OF MOLECULAR MODELING, 29, 354 (2023). (DOI: 10.1007/s00894-023-05760-9) (abstract)
3D Printing of Sustainable Coal Polymer Composites: Study of Processing, Mechanical Performance, and Atomistic Matrix-Filler Interaction, LE Veley and C Ugwumadu and JP Trembly and DA Drabold and Y Al-Majali, ACS APPLIED POLYMER MATERIALS, 5, 9286-9296 (2023). (DOI: 10.1021/acsapm.3c01784) (abstract)
Mechanisms of Shock Dissipation in Semicrystalline Polyethylene, JP Mikhail and GC Rutledge, POLYMERS, 15, 4262 (2023). (DOI: 10.3390/polym15214262) (abstract)
A Comparative Study of Gallium-, Xenon-, and Helium-Focused Ion Beams for the Milling of GaN, S Jiang and V Ortalan, NANOMATERIALS, 13, 2898 (2023). (DOI: 10.3390/nano13212898) (abstract)
Study on the Stability of Cu-Ni Cluster Components and the Effect of Strain on Its Structure, XC Zeng and CZ He and XJ Li and QD Hu, MATERIALS, 16, 6952 (2023). (DOI: 10.3390/ma16216952) (abstract)
Observing femtosecond orbital dynamics in ultrafast Ge melting with time-resolved resonant X-ray scattering, H Lee and JY Ahn and SH Chun and DH Cho and D Sung and C Jung and J Shin and J Hwang and SS Ha and H Jang and BG Cho and S Kim and J Park and D Nam and I Eom and JH Shim and DY Noh and Y Ihm and C Song, IUCRJ, 10, 700-707 (2023). (DOI: 10.1107/S2052252523007935) (abstract)
Molecular Dynamics Simulations of Amylose- and Cellulose-Based Selectors and Related Enantioseparations in Liquid Phase Chromatography, R Dallocchio and A Dessì and B Sechi and P Peluso, MOLECULES, 28, 7419 (2023). (DOI: 10.3390/molecules28217419) (abstract)
MD simulation of chemically enhanced polishing of 6H-SiC in aqueous H2O2, SY Yang and XL Li and YT Zhao and M Al-amin and L Grondahl and MY Lu and CF Cheung and H Huang, JOURNAL OF MANUFACTURING PROCESSES, 107, 515-528 (2023). (DOI: 10.1016/j.jmapro.2023.10.056) (abstract)
Anomalous tensile strength and thermal expansion, and low thermal conductivity in wide band gap boron monoxide monolayer, B Mortazavi and F Shojaei and F Ding and XY Zhuang, FLATCHEM, 42, 100575 (2023). (DOI: 10.1016/j.flatc.2023.100575) (abstract)
Collision Cascade in a Silicon-Based Device under Energetic Ar Ions Irradiation, GY Liang and BM Xu and XY Wei, COATINGS, 13, 1828 (2023). (DOI: 10.3390/coatings13111828) (abstract)
Control of thermodynamic liquid-liquid phase transition in a fragility- tunable glassy model, HR Qin and CS Lee and YJ Lü, PHYSICAL REVIEW E, 108, 055301 (2023). (DOI: 10.1103/PhysRevE.108.055301) (abstract)
Transmission Electron Microscopy and Molecular Dynamic Study of Ion Tracks in Nanocrystalline Y2Ti2O7: Particle Size Effect on Track Formation Threshold, A Ibrayeva and J O'Connell and A Mutali and R Rymzhanov and V Skuratov, CRYSTALS, 13, 1534 (2023). (DOI: 10.3390/cryst13111534) (abstract)
Mass transport and thermal properties of liquid (melting to boiling point) tungsten: a molecular dynamics simulations, DR Gohil and A Shankar and NK Bhatt, PHYSICA SCRIPTA, 98, 115963 (2023). (DOI: 10.1088/1402-4896/ad0269) (abstract)
BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids, E Roos and D Sebastiani and M Brehm, MOLECULES, 28, 7592 (2023). (DOI: 10.3390/molecules28227592) (abstract)
The effect of binding energy on optimizing the interfacial thermal transport in metal-MoS2-dielectric nanostructures, J Zhou and HB Zhao and XH Fan and KP Yuan and ZT Wang and ZY Zhang and DH Li and XL Zhang and HS Chen and DW Tang and XH Zheng and J Zhu, MATERIALS TODAY PHYSICS, 38, 101272 (2023). (DOI: 10.1016/j.mtphys.2023.101272) (abstract)
Ion Partition in Polyelectrolyte Gels and Nanogels, A Chremos and M Mussel and JF Douglas and F Horkay, GELS, 9, 881 (2023). (DOI: 10.3390/gels9110881) (abstract)
Artificial Neural Networks for Predicting Mechanical Properties of Crystalline Polyamide12 via Molecular Dynamics Simulations, C Tamur and SF Li and DNL Zeng and BJ Edwards, POLYMERS, 15, 4254 (2023). (DOI: 10.3390/polym15214254) (abstract)
The Effect of Copper-Graphene Composite Architecture on Thermal Transport Efficiency, AM Kazakov and GF Korznikova and II Tuvalev and AA Izosimov and EA Korznikova, MATERIALS, 16, 7199 (2023). (DOI: 10.3390/ma16227199) (abstract)
Structural Effect on the Dielectric Constant of Hydrocarbon Liquids: A Molecular Dynamics Study Using the Drude Polarizable Force Field, K Sasaki and T Yamashita, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 96, 1258-1261 (2023). (DOI: 10.1246/bcsj.20230100) (abstract)
Influence of Temperature and Incidence Angle on the Irradiation Cascade Effect of 6H-SiC: Molecular Dynamics Simulations, YL Chen and HX Liu and C Yan and H Wei, MICROMACHINES, 14, 2126 (2023). (DOI: 10.3390/mi14112126) (abstract)
Modeling for Heterogeneous Oxidative Aging of Polymers Using Coarse- Grained Molecular Dynamics, T Ishida and Y Doi and T Uneyama and Y Masubuchi, MACROMOLECULES, 56, 8474-8483 (2023). (DOI: 10.1021/acs.macromol.3c01708) (abstract)
Molecular Dynamics Simulation of Interaction between Edge Dislocations and Stable β-Phase Precipitates in Aluminum Alloy, JY Li and XC Qiu and SN Kong and Z Zhang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 260, 2300246 (2023). (DOI: 10.1002/pssb.202300246) (abstract)
Temperature-Dependent Cascades in Irradiated InxGa1-xN (x < 0.34) Materials, Y Li and ST Jiang and HY He and XL Wang, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 70, 2442-2449 (2023). (DOI: 10.1109/TNS.2023.3325931) (abstract)
On the interaction of migrating {1126} twin boundary with nucleus of {1012} twin in Mg at T→0 K, R Verma and A Ostapovets, LOW TEMPERATURE PHYSICS, 49, 1257-1262 (2023). (DOI: 10.1063/10.0021370) (abstract)
Molecular Dynamics Simulation of Structural Features and Ionic Mobility of N(CnH2n+1)4BF4 Organic Salts (n=2, 4), II Gainutdinov and NF Uvarov and M Dong, JOURNAL OF STRUCTURAL CHEMISTRY, 64, 2148-2156 (2023). (DOI: 10.1134/S0022476623110124) (abstract)
Folding kinetics of an entangled protein, L Salicari and M Baiesi and E Orlandini and A Trovato, PLOS COMPUTATIONAL BIOLOGY, 19, e1011107 (2023). (DOI: 10.1371/journal.pcbi.1011107) (abstract)
A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals, A Reinhardt and PY Chew and BQ Cheng, JOURNAL OF CHEMICAL PHYSICS, 159, 184110 (2023). (DOI: 10.1063/5.0173341) (abstract)
Transferability of interatomic potentials for germanene (2D germanium), M Mazdziarz, JOURNAL OF APPLIED PHYSICS, 134, 184303 (2023). (DOI: 10.1063/5.0173745) (abstract)
Challenges of high-fidelity virtual reactor for exascale computing and research progress of China Virtual Reactor, X Lu and Y Li and DD Chen and GS Chu and A Wang, NUCLEAR ENGINEERING AND DESIGN, 413, 112566 (2023). (DOI: 10.1016/j.nucengdes.2023.112566) (abstract)
Tensile Behavior of Single-Crystal Nickel Containing Void Defects: Void Growth and Coalescence Mechanisms, S Kun and L Hao and LS Wang and D Jun and JH Yi and SQ Lu and H Xia, RARE METAL MATERIALS AND ENGINEERING, 52, 3767-3777 (2023). (DOI: 10.12442/j.issn.1002-185X.20230187) (abstract)
Molecular Dynamics Study on Effect of Ion Implantation on Mechanical Properties of Single Crystal Germanium, DD Lu and S Li and KB Tang and LT Wang and Z Chen, RARE METAL MATERIALS AND ENGINEERING, 52, 3736-3740 (2023). (DOI: 10.12442/j.issn.1002-185X.20230236) (abstract)
Preparation and Mechanical Properties of Bicontinuous Phase Mg-Ti Composite, WF Liang and LX Lian and ZF Lin and Y Liu, RARE METAL MATERIALS AND ENGINEERING, 52, 3715-3722 (2023). (DOI: 10.12442/j.issn.1002-185X.20230229) (abstract)
Spall characteristics of three-dimensional graphene networks with embedded copper: A molecular dynamics study, YC Wu and JL Shao and Y Mei and XA Mu and PW Chen, MECHANICS OF MATERIALS, 186, 104803 (2023). (DOI: 10.1016/j.mechmat.2023.104803) (abstract)
Insights into the auxetic behavior of graphene: A study on the temperature dependence of Poisson's ratio and in-plane moduli, A Pacheco-Sanjuán and RC Batra, CARBON, 215, 118416 (2023). (DOI: 10.1016/j.carbon.2023.118416) (abstract)
Unveiling the anatomy of mode-coupling theory, I Pihlajamaa and VE Debets and CCL Laudicina and LMC Janssen, SCIPOST PHYSICS, 15, 217 (2023). (DOI: 10.21468/SciPostPhys.15.5.217) (abstract)
Adsorption of CO2 on Gold Surfaces: Adsorbate Density Assumption Investigated Using Molecular Dynamics Simulations, M Sekulla and M Kohns and M Richter, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 19884-19892 (2023). (DOI: 10.1021/acs.iecr.3c01993) (abstract)
Effectiveness of DPD Simulations to Predict the Dynamics of Polymer Chains in Solutions at Equilibrium and Steady Shear Flows, P Kumar and S Jana and H Shyam and IS Dalal, MACROMOLECULAR THEORY AND SIMULATIONS, 32, 2300045 (2023). (DOI: 10.1002/mats.202300045) (abstract)
Scaling Solute-Solvent Distances to Improve Solubility and Ion Paring Predictions in Rigid Ion Models, Y Sun and D Zhang and A Bashir and CC Li and ZC Fan, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9575-9586 (2023). (DOI: 10.1021/acs.jpcb.3c05993) (abstract)
Atomistic Modeling Approach for Predicting Association of Photoacid Generators in Extreme Ultraviolet Polymeric Photoresists, BP Prajwal and JM Blackwell and P Theofanis and FA Escobedo, CHEMISTRY OF MATERIALS, 35, 9050-9063 (2023). (DOI: 10.1021/acs.chemmater.3c01750) (abstract)
Design of Nanoporous Materials as Reverse Osmosis Membranes for Boron Removal: Pore Shape Matters, MY Huang and Q Lyu and SC Chien and LC Lin, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 21740-21748 (2023). (DOI: 10.1021/acs.jpcc.3c04901) (abstract)
Abnormal CO2 and H2O Diffusion in CALF-20(Zn) Metal-Organic Framework: Fundamental Understanding of CO2 Capture, Y Magnin and E Dirand and G Maurin and PL Llewellyn, ACS APPLIED NANO MATERIALS, 6, 19963-19971 (2023). (DOI: 10.1021/acsanm.3c03752) (abstract)
Local Mechanism Governs Global Reinforcement of Nanofiller-Hydrogel Composites, I Dellatolas and M Bantawa and B Damerau and M Guo and T Divoux and E Del Gado and I Bischofberger, ACS NANO, 17, 20939-20948 (2023). (DOI: 10.1021/acsnano.3c00716) (abstract)
Effect of confinement and topology: 2-TIPS vs. MIPS, N Venkatareddy and J Mandal and PK Maiti, SOFT MATTER, 19, 8561-8576 (2023). (DOI: 10.1039/d3sm00796k) (abstract)
Quantum corrections to molecular dynamics simulations of specific heat capacities of thin ices: Role of adsorption and quasi-liquid layers at interfaces, SC Wang and WP Zhao and LP Zhou and XZ Du, JOURNAL OF MOLECULAR LIQUIDS, 391, 123418 (2023). (DOI: 10.1016/j.molliq.2023.123418) (abstract)
Effect of graphene on the surface nanomechanical behavior and subsurface layer of GaN damage during nanogrinding using molecular dynamics simulation, TH Gao and SY Mao and LX Li and Z Zhang and Q Chen and Q Xie, MICRO AND NANOSTRUCTURES, 184, 207694 (2023). (DOI: 10.1016/j.micrna.2023.207694) (abstract)
Kinetic mechanisms of methane hydrate replacement and carbon dioxide hydrate reorganization, ZD Li and BC Gan and Z Li and HX Zhang and DJ Wang and YZ Zhang and YA Wang, CHEMICAL ENGINEERING JOURNAL, 477, 146973 (2023). (DOI: 10.1016/j.cej.2023.146973) (abstract)
Effect of Al2Cu constituent layer thickness discrepancy on the tensile mechanical behavior of Cu/Al2Cu/Al layered composites: a molecular dynamics simulation, XQ Bian and AQ Wang and JP Xie and P Liu and ZP Mao and ZW Liu, NANOTECHNOLOGY, 34, 445702 (2023). (DOI: 10.1088/1361-6528/acec7c) (abstract)
High Energy Absorption Nacre-Like Calcium Silicate Hydrate (C-S-H) Composite Toward Elastic Cementitious Materials, X Liu and P Feng and CR Agudo and HW Sun and XH Yu and J Avaro and JL Huang and DS Hou and QP Ran and JX Hong and JP Liu and CW Miao and H Cölfen, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202307437) (abstract)
Fast-charging capability of graphite-based lithium-ion batteries enabled by Li3P-based crystalline solid-electrolyte interphase, SB Tu and B Zhang and Y Zhang and ZH Chen and XC Wang and RM Zhan and YT Ou and WY Wang and XR Liu and XR Duan and L Wang and YM Sun, NATURE ENERGY (2023). (DOI: 10.1038/s41560-023-01387-5) (abstract)
Age-hardening behavior of the extruded Al 7075/Mg EW75 composite, C Wang, MATERIALS TODAY COMMUNICATIONS, 37, 107443 (2023). (DOI: 10.1016/j.mtcomm.2023.107443) (abstract)
DNA supercoiling in bacteria: state of play and challenges from a viewpoint of physics based modeling, I Junier and E Ghobadpour and O Espeli and R Everaers, FRONTIERS IN MICROBIOLOGY, 14, 1192831 (2023). (DOI: 10.3389/fmicb.2023.1192831) (abstract)
Unveiling mechanisms of self-healing in CoCrFeMnNi/HfNbTaTiZr dual- phase high-entropy alloys: A molecular dynamics simulation study, SP Ju and CH Yang and HY Chen, MATERIALS TODAY COMMUNICATIONS, 37, 107421 (2023). (DOI: 10.1016/j.mtcomm.2023.107421) (abstract)
Atomic insights into the effects of Al element on the nanoindentation behavior of single-crystal FeNiCoCr-based multicomponent alloys, KF Gan and DS Yan and Y Zhang and PD Niu, MATERIALS TODAY COMMUNICATIONS, 37, 107433 (2023). (DOI: 10.1016/j.mtcomm.2023.107433) (abstract)
New understanding of one-dimensional thermal glide of a nano-sized prismatic dislocation loop in bcc iron: an atomic scale study, M Vijendran and R Matsumoto and S Taketomi, MATERIALS TODAY COMMUNICATIONS, 37, 107387 (2023). (DOI: 10.1016/j.mtcomm.2023.107387) (abstract)
Insights into the local structure evolution and thermophysical properties of NaCl-KCl-MgCl2-LaCl3 melt driven by machine learning, J Zhao and TX Feng and GM Lu and JG Yu, JOURNAL OF MATERIALS CHEMISTRY A, 11, 23999-24012 (2023). (DOI: 10.1039/d3ta03434h) (abstract)
High-Dimensional Neural Network Potentials for Accurate Prediction of Equation of State: A Case Study of Methane, M Abedi and J Behler and CF Goldsmith, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 7825-7832 (2023). (DOI: 10.1021/acs.jctc.3c00469) (abstract)
Statistical model of synchronized cooperative motion in glass-forming liquids, DQ Yin and JC Mauro, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 632, 129310 (2023). (DOI: 10.1016/j.physa.2023.129310) (abstract)
Simulating the structural phase transitions of metal-organic frameworks with control over the volume of nanocrystallites, L Schaper and R Schmid, COMMUNICATIONS CHEMISTRY, 6, 233 (2023). (DOI: 10.1038/s42004-023-01025-x) (abstract)
Molecular dynamics simulations for interfacial structure and affinity between carboxylic acid-modified Al2O3 and polymer melts, T Saito and M Kubo and T Tsukada and E Shoji and G Kikugawa and D Surblys and M Kubo, JOURNAL OF CHEMICAL PHYSICS, 159, 164708 (2023). (DOI: 10.1063/5.0169721) (abstract)
What dictates soft clay-like lithium superionic conductor formation from rigid salts mixture, S Gupta and XC Yang and G Ceder, NATURE COMMUNICATIONS, 14, 6884 (2023). (DOI: 10.1038/s41467-023-42538-2) (abstract)
Molecular dynamics simulation of friction in DLC films with different sp3 contents, JX Wang and LJ Wang and H Chen and HY Wang, TRIBOLOGY INTERNATIONAL, 190, 109050 (2023). (DOI: 10.1016/j.triboint.2023.109050) (abstract)
Effects of nanotwins and stacking faults on the mechanical properties of CrCoNi medium-entropy alloys, JJ Li and YD Wang and DS Yan and JJ Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 3447-3458 (2023). (DOI: 10.1016/j.jmrt.2023.10.144) (abstract)
ACEpotentials.jl: A Julia implementation of the atomic cluster expansion, WC Witt and C van der Oord and E Gelzinyte and T Järvinen and A Ross and JP Darby and CH Ho and WJ Baldwin and M Sachs and J Kermode and N Bernstein and G Csányi and C Ortner, JOURNAL OF CHEMICAL PHYSICS, 159, 164101 (2023). (DOI: 10.1063/5.0158783) (abstract)
Phase behavior of mixtures of hard colloids and soft coarse-grained macromolecules, U Erigi and U Dhumal and M Tripathy, JOURNAL OF CHEMICAL PHYSICS, 159, 164901 (2023). (DOI: 10.1063/5.0172527) (abstract)
Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns, P Geng and S Zybin and S Naserifar and WA III Goddard, JOURNAL OF CHEMICAL PHYSICS, 159, 164104 (2023). (DOI: 10.1063/5.0174188) (abstract)
Single-layer soil-water coupled SPH method and its application to sinkhole simulation, XY Chen and YF Leung and H Mori and S Uchida and K Takumi, ACTA GEOTECHNICA (2023). (DOI: 10.1007/s11440-023-02063-4) (abstract)
Superlubricity and Stress-Shielding of Graphene Enables Ultra Scratch- Resistant Glasses, S Sahoo and Z Khan and S Mannan and U Tiwari and ZJ Ye and NMA Krishnan and NN Gosvami, ACS APPLIED MATERIALS & INTERFACES, 15, 51905-51914 (2023). (DOI: 10.1021/acsami.3c09653) (abstract)
Heat Transfer Enhancement in Tree-Structured Polymer Linked Gold Nanoparticle Networks, XF Wei and R Hernandez, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 9834-9841 (2023). (DOI: 10.1021/acs.jpclett.3c02367) (abstract)
Interaction of displacement cascades with {1012} and {1011} twin boundaries in zirconium: A molecular dynamic study, HL Wang and YX Zhou and LL Dai and XX Mi and CY Sun and Q Dong and L Wu and J Tan and AT Tang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 3362-3373 (2023). (DOI: 10.1016/j.jmrt.2023.10.155) (abstract)
Unveiling the electrochemical characteristics of acetonitrile- catholyte-based Na-CO2 battery, E Im and J Mun and S Pourasad and K Baek and JH Ha and YE Durmus and H Tempel and RA Eichel and G Lee and GD Moon and SJ Kang, CHEMICAL ENGINEERING JOURNAL, 476, 146740 (2023). (DOI: 10.1016/j.cej.2023.146740) (abstract)
Evidence of caged to normal diffusion transition in benzene along supercritical isobars: Insights from molecular dynamics simulations, W Silva-Oliveira and EE de Moraes and TPO Nogueira and DA Sales and JR Bordin, JOURNAL OF SUPERCRITICAL FLUIDS, 203, 106094 (2023). (DOI: 10.1016/j.supflu.2023.106094) (abstract)
Alloy strengthening toward improving mechanical and tribological performances of CuxNi100_x/Ta nano multilayer materials, JQ Shi and LL Li and JY Wang and TL Shi and YT Zhang and J Chen and TF Cao and SF Xu and XL Fan, TRIBOLOGY INTERNATIONAL, 190, 109039 (2023). (DOI: 10.1016/j.triboint.2023.109039) (abstract)
Multiscale Mechanochemical Modeling of Spiropyran-Merocyanine Isomerization in Linear PMMA Polymers, S Kumar and B Demir and A Dellwisch and LC Ciacchi and T Neudecker, MACROMOLECULES, 56, 8438-8447 (2023). (DOI: 10.1021/acs.macromol.3c01322) (abstract)
The combustion-supporting mechanism of fluoropolymers on aluminum particles studied using reactive dynamics simulations, JY Wang and YN Li and ZW Han and B He and S Xu, NEW JOURNAL OF CHEMISTRY, 47, 21055-21066 (2023). (DOI: 10.1039/d3nj02819d) (abstract)
Transferable Force Field for Gallium Nitride Crystal Growth from the Melt Using On-The-Fly Active Learning, XY Chen and W Shao and NQ Le and P Clancy, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 7861-7872 (2023). (DOI: 10.1021/acs.jctc.3c00587) (abstract)
Mechanical properties of heterogeneous metallic glasses: Insights from brick-and-mortar designs, Y Chen and JC Zhang and PS Branicio and ZD Sha, THIN-WALLED STRUCTURES, 193, 111298 (2023). (DOI: 10.1016/j.tws.2023.111298) (abstract)
Geometry and Chemistry: Influence of Pore Functionalization on Molecular Transport and Diffusion in Solvent-Filled Zirconium Metal- Organic Frameworks, R Wang and BC Bukowski and JX Duan and K Zhang and RQ Snurr and JT Hupp, ACS APPLIED MATERIALS & INTERFACES, 15, 51854-51862 (2023). (DOI: 10.1021/acsami.3c08861) (abstract)
Glass formation and dynamics of model polymer films with one versus two active interfaces, A Ghanekarade and DS Simmons, SOFT MATTER, 19, 8413-8422 (2023). (DOI: 10.1039/d3sm00719g) (abstract)
Scaling Behaviors of Nanoparticle Clusters That Are Driven through Brush-Decorated Nanopores, CW Li and H Merlitz and JU Sommer, MACROMOLECULES, 56, 8710-8720 (2023). (DOI: 10.1021/acs.macromol.3c01762) (abstract)
Chiral Recognition Mechanism of Two-Dimensional Self-Assembly Formed by 7Thiaheterohelicene, CQ Ye and T Hattori and Y Hamamoto and P Krukowski and K Inagaki and A Saito and H Osuga and Y Morikawa and Y Kuwahara, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 21305-21312 (2023). (DOI: 10.1021/acs.jpcc.3c04406) (abstract)
Conformational Behavior of a Single Dipolar Chain under Stretching Force, TY Merzliakova and YD Gordievskaya and EY Kramarenko, MACROMOLECULES, 56, 8461-8473 (2023). (DOI: 10.1021/acs.macromol.3c01487) (abstract)
Probe the nanoparticle-nucleus interaction via coarse-grained molecular model, LY Zhang and N Liu and XQ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 30319-30329 (2023). (DOI: 10.1039/d3cp02981f) (abstract)
Surface/interfacial transport through pores control desalination mechanisms in 2D carbon-based membranes, XY Zhao and K Meng and YT Niu and S Ming and J Rong and XH Yu and YN Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 30296-30307 (2023). (DOI: 10.1039/d3cp03133k) (abstract)
Molecular Dynamics: Investigating the Self-Association of Stearic Acid and Heteroassociation of Stearic Acid-Water in Cyclohexane, N Sharifi, ACS OMEGA, 8, 41100-41106 (2023). (DOI: 10.1021/acsomega.3c03473) (abstract)
Biexcitons are bound in CsPbBr3 perovskite nanocrystals, Y Park and DT Limmer, PHYSICAL REVIEW MATERIALS, 7, 106002 (2023). (DOI: 10.1103/PhysRevMaterials.7.106002) (abstract)
General framework for the mechanical response of metallic glasses during strain-rate-dependent uniaxial compression, WW Jin and A Datye and UD Schwarz and MD Shattuck and CS O'Hern, PHYSICAL REVIEW MATERIALS, 7, 105604 (2023). (DOI: 10.1103/PhysRevMaterials.7.105604) (abstract)
Modeling Exchange Reactions in Covalent Adaptable Networks with Machine Learning Force Fields, YG Sun and KW Wan and WH Shen and JX He and T Zhou and H Wang and H Yang and XH Shi, MACROMOLECULES, 56, 9003-9013 (2023). (DOI: 10.1021/acs.macromol.3c01377) (abstract)
Exploring optimal graphene slit-pore width for the physical separation of water-methanol mixture, R Bellido-Peralta and F Leoni and C Calero and G Franzese, JOURNAL OF MOLECULAR LIQUIDS, 391, 123356 (2023). (DOI: 10.1016/j.molliq.2023.123356) (abstract)
Modeling hard-soft block copolymers as a liquid crystalline polymer, M Manav and M Ponga and M Ortiz, POLYMER, 287, 126389 (2023). (DOI: 10.1016/j.polymer.2023.126389) (abstract)
Computational Model for Predicting Particle Fracture During Electrode Calendering, JH Xu and B Paredes-Goyes and ZL Su and M Scheel and T Weitkamp and A Demortière and AA Franco, BATTERIES & SUPERCAPS, 6 (2023). (DOI: 10.1002/batt.202300371) (abstract)
Synthesis of Clean Hydrogen Gas from Waste Plastic at Zero Net Cost, KM Wyss and KJ Silva and KV Bets and WA Algozeeb and C Kittrell and CH Teng and CH Choi and WY Chen and JL Beckham and BI Yakobson and JM Tour, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202306763) (abstract)
Machine Learning Nucleation Collective Variables with Graph Neural Networks, FM Dietrich and XR Advincula and G Gobbo and MA Bellucci and M Salvalaglio, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1600-1611 (2023). (DOI: 10.1021/acs.jctc.3c00722) (abstract)
Unsupervised learning for structure detection in plastically deformed crystals, A Barbot and R Gatti, COMPUTATIONAL MATERIALS SCIENCE, 230, 112459 (2023). (DOI: 10.1016/j.commatsci.2023.112459) (abstract)
Exploring the impact of backbone architecture on the thermal decomposition of silicon-containing arylacetylene resins, YX Hu and LQ Wang and L Gao and JP Lin and L Du, COMPUTATIONAL MATERIALS SCIENCE, 230, 112502 (2023). (DOI: 10.1016/j.commatsci.2023.112502) (abstract)
Investigation of the interface stick-slip friction behavior of clay nanoplatelets by molecular dynamics simulations, XY Ma and LF Zhu and X Zou and X Kang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 679, 132601 (2023). (DOI: 10.1016/j.colsurfa.2023.132601) (abstract)
Water diffusion mechanisms in bitumen studied through molecular dynamics simulations, LL Ma and HS Salehi and RX Jing and S Erkens and TJH Vlugt and OA Moultos and ML Greenfield and A Varveri, CONSTRUCTION AND BUILDING MATERIALS, 409, 133828 (2023). (DOI: 10.1016/j.conbuildmat.2023.133828) (abstract)
Effect of cation size of binary cation ionic liquid mixtures on capacitive energy storage, A Seltmann and T Verkholyak and D Golowicz and E Pameté and A Kuzmak and V Presser and S Kondrat, JOURNAL OF MOLECULAR LIQUIDS, 391, 123369 (2023). (DOI: 10.1016/j.molliq.2023.123369) (abstract)
Deposition of TiNi thin films on Ni(001) substrate using molecular dynamics simulation, MA Ichou and H Mes-adi and K Saadouni and M Mazroui, PHYSICA B-CONDENSED MATTER, 671, 415365 (2023). (DOI: 10.1016/j.physb.2023.415365) (abstract)
Molecular dynamics study of the influence of water molecular phase state on the replacement of CO2-CH4 hydrate in porous media, XM Zhang and TT Huang and T Shan and Q Yuan and SQ Yin and JP Li and QB Wu and P Zhang, JOURNAL OF MOLECULAR LIQUIDS, 391, 123401 (2023). (DOI: 10.1016/j.molliq.2023.123401) (abstract)
Nanoscale insights on the stress corrosion mechanism of calcium- silicate-hydrate, W Zhang and J Sun and DW Ding and DS Hou, JOURNAL OF BUILDING ENGINEERING, 80, 107991 (2023). (DOI: 10.1016/j.jobe.2023.107991) (abstract)
Droplet slipperiness despite surface heterogeneity at molecular scale, S Lepikko and YM Jaques and M Junaid and M Backholm and J Lahtinen and J Julin and V Jokinen and T Sajavaara and M Sammalkorpi and AS Foster and RHA Ras, NATURE CHEMISTRY (2023). (DOI: 10.1038/s41557-023-01346-3) (abstract)
Shock compression of semicrystalline polymers, PS Lance and DA Vega and LR Gómez, PHYSICAL REVIEW MATERIALS, 7, 105602 (2023). (DOI: 10.1103/PhysRevMaterials.7.105602) (abstract)
Enhanced heat transfer of liquid film evaporation via subdividable patterned surfaces, ZR Li and Q Cao and Z Cui, JOURNAL OF MOLECULAR LIQUIDS, 391, 123404 (2023). (DOI: 10.1016/j.molliq.2023.123404) (abstract)
Uniform, Strain-Free, Large-Scale Graphene and h-BN Monolayers Enabled by Hydrogel Substrates, L Belyaeva and C Ludwig and YC Lai and CC Chou and CJ Shih, SMALL (2023). (DOI: 10.1002/smll.202307054) (abstract)
Enhanced Heat Flow between Charged Nanoparticles and an Aqueous Electrolyte, R Rabani and MH Saidi and A Rajabpour and L Joly and S Merabia, LANGMUIR, 39, 15222-15230 (2023). (DOI: 10.1021/acs.langmuir.3c01847) (abstract)
Atomistic insights into the influence of hydrogen on crack propagation in tungsten, J Shi and BC Li and L Li and YF Liu and XY Fan and Q Peng and LY Liang and S Jin and GH Lu, FUSION ENGINEERING AND DESIGN, 197, 114030 (2023). (DOI: 10.1016/j.fusengdes.2023.114030) (abstract)
Element-dependent evolution of chemical short-range ordering tendency of NiCoFeCrMn under irradiation, YD Zhou and T Shi and J Li and L Wu and Q Peng and CY Lu, INTERNATIONAL JOURNAL OF PLASTICITY, 171, 103768 (2023). (DOI: 10.1016/j.ijplas.2023.103768) (abstract)
Molecular simulation of the confined crystallization of ice in cement nanopore, XP Zhu and M Vandamme and ZW Jiang and L Brochard, JOURNAL OF CHEMICAL PHYSICS, 159, 154704 (2023). (DOI: 10.1063/5.0169783) (abstract)
The inhibitory effect of excess calcium ions on the polymerization process of calcium aluminate silicate hydrate (CASH) gel, DS Hou and MQ Sun and MH Wang and Z Chen and XP Wang and Y Zhang and P Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 30349-30360 (2023). (DOI: 10.1039/d3cp03266c) (abstract)
Mechanical properties of defective kaolinite in tension and compression: A molecular dynamics study, C Xiao and ZY Chai and TY Li and K Yan and XY Liu and YX Shen and ZP Xin, APPLIED CLAY SCIENCE, 246, 107164 (2023). (DOI: 10.1016/j.clay.2023.107164) (abstract)
Programmable heating and quenching for enhancing coal pyrolysis tar yield: A ReaxFF molecular dynamics study, T Xu and CB Wang and DK Hong, ENERGY, 285, 129404 (2023). (DOI: 10.1016/j.energy.2023.129404) (abstract)
Crystal structure prediction at finite temperatures, IA Kruglov and AV Yanilkin and Y Propad and AB Mazitov and P Rachitskii and AR Oganov, NPJ COMPUTATIONAL MATERIALS, 9, 197 (2023). (DOI: 10.1038/s41524-023-01120-6) (abstract)
Accelerating Solvent Dynamics with Replica Exchange for Improved Free Energy Sampling, R Darkins and DM Duffy and IJ Ford, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 7527-7532 (2023). (DOI: 10.1021/acs.jctc.3c00786) (abstract)
Gold nanoparticles aggregation on graphene using Reactive force field: A molecular dynamic study, JH Monisha and V Velachi and PK Maiti, JOURNAL OF CHEMICAL PHYSICS, 159, 154702 (2023). (DOI: 10.1063/5.0173905) (abstract)
A unified strength criterion for two-dimensional materials via bond failure analysis, GQ Zhang and Y Chen and SY Yue and YW Zhang and HS Qin and YL Liu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 181, 105466 (2023). (DOI: 10.1016/j.jmps.2023.105466) (abstract)
Effects of attractive inter-particle interaction on cross-transport coefficient between mass and heat in binary fluids, T Oishi and Y Doi and Y Masubuchi and T Uneyama, MOLECULAR SIMULATION (2023). (DOI: 10.1080/08927022.2023.2268730) (abstract)
Quadratic scaling bosonic path integral molecular dynamics, YMY Feldman and B Hirshberg, JOURNAL OF CHEMICAL PHYSICS, 159, 154107 (2023). (DOI: 10.1063/5.0173749) (abstract)
Response of interlayer-bonded bilayer graphene to shear deformation, A Mostafa and A Weerasinghe and A Ramasubramaniam and D Maroudas, JOURNAL OF APPLIED PHYSICS, 134, 154301 (2023). (DOI: 10.1063/5.0168767) (abstract)
Ion trap and release dynamics enables nonintrusive tactile augmentation in monolithic sensory neuron, H Kweon and JS Kim and S Kim and HS Kang and DJ Kim and H Choi and DG Roe and YJ Choi and SG Lee and JH Cho and D Kim, SCIENCE ADVANCES, 9, eadi3827 (2023). (DOI: 10.1126/sciadv.adi3827) (abstract)
The Influence of Large Pendent Groups on Chain Anisotropy and Electrical Energy Loss of Polyimides at High Frequency through All- Atomic Molecular Simulation, TJ Lin, CHEMPHYSCHEM, 24 (2023). (DOI: 10.1002/cphc.202300479) (abstract)
Geometric learning of knot topology, JL Sleiman and F Conforto and YAG Fosado and D Michieletto, SOFT MATTER, 20, 71-78 (2023). (DOI: 10.1039/d3sm01199b) (abstract)
Fractal dimensions of jammed packings with power-law particle size distributions in two and three dimensions, JM Monti and I Srivastava and LE Silbert and JB Lechman and GS Grest, PHYSICAL REVIEW E, 108, L042902 (2023). (DOI: 10.1103/PhysRevE.108.L042902) (abstract)
Molecular dynamics study on surface effect in ultrasonic vibration assisted upsetting of monocrystalline copper, YH Zhao and YJ Guan and FJ Chen and HQ Chu and JQ Zhai and J Lin and L Chen, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 322, 118189 (2023). (DOI: 10.1016/j.jmatprotec.2023.118189) (abstract)
Strain-aided room-temperature second-order ferroelectric phase transition in monolayer PbTe: Deep potential molecular dynamics simulations, ZP Gong and JZ Liu and XD Ding and J Sun and JK Deng, PHYSICAL REVIEW B, 108, 134112 (2023). (DOI: 10.1103/PhysRevB.108.134112) (abstract)
Reconstructing the phase diagram of iron in the terapascal region via the statistical moment method, TD Cuong and AD Phan, PHYSICAL REVIEW B, 108, 134111 (2023). (DOI: 10.1103/PhysRevB.108.134111) (abstract)
Enhanced Resonance for Facilitated Modulation of Large-Area Perovskite Films with Stable Photovoltaics, LG Xu and HD Ji and W Qiu and X Wang and Y Liu and YH Li and J Li and X Zhang and DQ Zhang and JX Wang and Y Tao and MC Li and RF Chen, ADVANCED MATERIALS (2023). (DOI: 10.1002/adma.202301752) (abstract)
Orientation-Dependent Propulsion of Active Brownian Spheres: From Self- Advection to Programmable Cluster Shapes, S Bröker and J Bickmann and M te Vrugt and ME Cates and R Wittkowski, PHYSICAL REVIEW LETTERS, 131, 168203 (2023). (DOI: 10.1103/PhysRevLett.131.168203) (abstract)
Tuning aminopolycarboxylate chelators for efficient complexation of trivalent actinides, CD Pilgrim and TS Grimes and C Smith and CR Heathman and J Mathew and S Jansone-Popova and S Roy and D Ray and VS Bryantsev and PR Zalupski, SCIENTIFIC REPORTS, 13, 17855 (2023). (DOI: 10.1038/s41598-023-44106-6) (abstract)
Machine Learning-Assisted Exploration of a Two-Dimensional Nanoslit for Blast Furnace Gas Separation, FC Huan and CL Qiu and Y Sun and GY Luo and SW Deng and JG Wang, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 17974-17985 (2023). (DOI: 10.1021/acs.iecr.3c02935) (abstract)
Ab Initio Molecular Dynamics Investigation of the Solvation States of Hydrated Ions in Confined Water, C Qian and K Zhou, INORGANIC CHEMISTRY, 62, 17756-17765 (2023). (DOI: 10.1021/acs.inorgchem.3c02443) (abstract)
Molecular dynamics simulations study on structure and elastic property of alkali-free aluminoborosilicate glasses with different Al2O3/ (MgO+CaO) ratio, LL Zhang and WX Wu and CX Sun and Y Cao and WK Gao and YL Yue and JF Kang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 622, 122689 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122689) (abstract)
Coalescence behavior of Cu nanoparticles during sintering: Based on atomic scale to macro scale, JX Liu and WS Lv and Y Mou and C Chen and Y Kang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 2490-2507 (2023). (DOI: 10.1016/j.jmrt.2023.10.080) (abstract)
Wetting and spreading behavior of AgCuTi on Ti substrate: A molecular dynamics study, YL Li and L Weng and H Wang and B Tu and M Lei, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 1808-1818 (2023). (DOI: 10.1016/j.jmrt.2023.10.031) (abstract)
Molecular modeling of interfacial properties of the hydrogen plus water plus decane mixture in three-phase equilibrium, YF Yang and JY Wan and JF Li and GS Zhao and XY Shang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 29641-29655 (2023). (DOI: 10.1039/d3cp04406h) (abstract)
Understanding the thermomechanical behavior of graphene-reinforced conjugated polymer nanocomposites via coarse-grained modeling, Y Wang and ZF Li and DL Sun and NS Jiang and KM Niu and A Giuntoli and WJ Xia, NANOSCALE, 15, 17124-17137 (2023). (DOI: 10.1039/d3nr03618a) (abstract)
Potential of Mean Force of Short-Chain Surface Adsorption using Non- Uniform Sampling Windows for Optimal Computational Efficiency, NK Vasudevan and DY Li and L Xi, MACROMOLECULAR THEORY AND SIMULATIONS, 2300057 (2023). (DOI: 10.1002/mats.202300057) (abstract)
Exploring the adsorption behavior of molecular hydrogen on CHA-zeolite by comparing the performance of various force field methods, MT Aziz and SAR Naqvi and MRSA Janjua and M Alam and WA Gill, RSC ADVANCES, 13, 30937-30950 (2023). (DOI: 10.1039/d3ra04262f) (abstract)
Fluid-phase helium: Shock-compression experiments, quantum molecular dynamics simulations, and development of an equation of state, PC Myint and S Root and CJ Wu and RC Clay and A Lopez and HL Hanshaw and RW Lemke and DE Bliss and DL Hanson and DG Flicker and ZC Long, PHYSICAL REVIEW B, 108, 134202 (2023). (DOI: 10.1103/PhysRevB.108.134202) (abstract)
Understanding the Heat Transfer Performance of Zeolitic Imidazolate Frameworks upon Gas Adsorption by Molecular Dynamics Simulations, RH Cheng and W Wei and JC Zhang and S Li, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9390-9398 (2023). (DOI: 10.1021/acs.jpcb.3c04372) (abstract)
Modulating strengthening ability of layer-grained fcc metals with distinct stacking fault energy: Molecular dynamics simulation, P Jing and Y Wang and YK Zhou and WC Shi, MATERIALS TODAY NANO, 24, 100425 (2023). (DOI: 10.1016/j.mtnano.2023.100425) (abstract)
The molecular dynamics simulation of peptide-based structure adsorption inside nanochannel with surface roughness, JM Shi and B Abd Alreda and AS Abosinnee and AHA Hussein and MA Jawad and AQ Khallawi and DJ Jasim and N Nasajpour-Esfahani and D Toghraie, JOURNAL OF MOLECULAR LIQUIDS, 391, 123330 (2023). (DOI: 10.1016/j.molliq.2023.123330) (abstract)
Integration of low-melting-point alloys and thermoplastic elastomers for 3D printing of multifunctional composites, JY Bu and NF Shen and Z Qin and WN Xu, CELL REPORTS PHYSICAL SCIENCE, 4, 101604 (2023). (DOI: 10.1016/j.xcrp.2023.101604) (abstract)
Electron Dynamics in Open Quantum Systems: The Driven Liouville-von Neumann Methodology within Time-Dependent Density Functional Theory, A Oz and A Nitzan and O Hod and JE Peralta, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 7496-7504 (2023). (DOI: 10.1021/acs.jctc.3c00311) (abstract)
Molecular dynamics simulation of deposition of amorphous carbon films on sapphire surfaces, Q Yue and T Yokoya and Y Muraoka, DIAMOND AND RELATED MATERIALS, 140 (2023). (DOI: 10.1016/j.diamond.2023.110514) (abstract)
Exploring the Structural, Dynamic, and Functional Properties of Metal- Organic Frameworks through Molecular Modeling, F Formalik and KH Shi and F Joodaki and XJ Wang and RQ Snurr, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202308130) (abstract)
Highly Recyclable and Tough Elastic Vitrimers from a Defined Polydimethylsiloxane Network, JC Luo and X Zhao and H Ju and XJ Chen and S Zhao and Z Demchuk and BR Li and V Bocharova and JMY Carrillo and JK Keum and S Xu and AP Sokolov and JY Chen and PF Cao, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 62 (2023). (DOI: 10.1002/anie.202310989) (abstract)
Effect of sliding velocity on the nanoscale friction behaviour of articular cartilage contact interface: insights from all-atom molecular dynamics investigation, A Chatterjee and SK Sinha and DK Dubey, MOLECULAR SIMULATION (2023). (DOI: 10.1080/08927022.2023.2252101) (abstract)
Coupled ion transport in concentrated PEO-LiTFSI polymer electrolytes, O Gullbrekken and SK Schnell, NEW JOURNAL OF CHEMISTRY, 47, 20344-20357 (2023). (DOI: 10.1039/d3nj04065h) (abstract)
Tailoring the Pt/ionomer interface for enhancing the local oxygen transport in proton exchange membrane fuel cells, FM Sun and HJ Liu and Q Di and KY Xu and M Chen and HJ Wang, JOURNAL OF MATERIALS CHEMISTRY A, 11, 24026-24037 (2023). (DOI: 10.1039/d3ta03720g) (abstract)
Understanding the solvation structures of glyme-based electrolytes by machine learning molecular dynamics, F Wang and J Cheng, CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 42, 100061 (2023). (DOI: 10.1016/j.cjsc.2023.100061) (abstract)
Autonomous underwater adhesion driven by water-induced interfacial rearrangement, L Yao and CJ Lin and XZ Duan and XQ Ming and ZX Chen and H Zhu and SP Zhu and Q Zhang, NATURE COMMUNICATIONS, 14, 6563 (2023). (DOI: 10.1038/s41467-023-42209-2) (abstract)
Tailoring negative pressure by crystal defects: Microcrack induced hydride formation in Al alloys, A Tehranchi and P Chakraborty and ML Freixes and EJ Mceniry and B Gault and T Hickel and J Neugebauer, PHYSICAL REVIEW MATERIALS, 7, 105401 (2023). (DOI: 10.1103/PhysRevMaterials.7.105401) (abstract)
Polymorphic structure of ⟨a⟩-type screw dislocation cores in α-Ti, D Jany and E Rothchild and DC Chrzan, PHYSICAL REVIEW MATERIALS, 7, 103603 (2023). (DOI: 10.1103/PhysRevMaterials.7.103603) (abstract)
Turing pattern and chemical medium-range order of metallic glasses, SL Liu and XY Luo and JS Cao and ZY Liu and BB Xu and YH Sun and WH Wang, MATERIALS TODAY PHYSICS, 38, 101254 (2023). (DOI: 10.1016/j.mtphys.2023.101254) (abstract)
Controllable ion transport in bilayer graphene with charged nanopores, YB Xin and Q Gao and JS Huang and J Gao and XL Geng and HL Shi and M Wang and ZS Xiao and PK Chu and AP Huang, MATERIALS TODAY CHEMISTRY, 34, 101767 (2023). (DOI: 10.1016/j.mtchem.2023.101767) (abstract)
Micro Defects Evolution of Nickel-Based Single Crystal Superalloys during Shear Deformation: A Molecular Dynamics Study, P Zhang and M Chen and Q Zhu and LF Zhang and GH Fan and HY Qin and Q Tian, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 36, 2089-2099 (2023). (DOI: 10.1007/s40195-023-01610-y) (abstract)
Thermodynamic anomalies, polyamorphism and all that, D Fijan and M Wilson, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 381, 20220336 (2023). (DOI: 10.1098/rsta.2022.0336) (abstract)
Clustering of fluoride and phosphate ions in bioactive glass from computer simulation, JK Christie, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 381, 20220345 (2023). (DOI: 10.1098/rsta.2022.0345) (abstract)
Solution-processable polytriazoles from spirocyclic monomers for membrane-based hydrocarbon separations, NC Bruno and R Mathias and YJ Lee and GH Zhu and YH Ahn and ND Rangnekar and JR Johnson and S Hoy and I Bechis and A Tarzia and KE Jelfs and BA McCool and R Lively and MG Finn, NATURE MATERIALS (2023). (DOI: 10.1038/s41563-023-01682-2) (abstract)
High-Throughput Aqueous Electrolyte Structure Prediction Using IonSolvR and Equivariant Graph Neural Network Potentials, S Baker and J Pagotto and TT Duignan and AJ Page, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 9508-9515 (2023). (DOI: 10.1021/acs.jpclett.3c01783) (abstract)
Understanding the Anomalous Diffusion of Water in Aqueous Electrolytes Using Machine Learned Potentials, NVS Avula and ML Klein and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 9500-9507 (2023). (DOI: 10.1021/acs.jpclett.3c02112) (abstract)
Exploiting grain boundary diffusion to minimize dendrite formation in lithium metal-solid state batteries, JS Yoon and H Sulaimon and DJ Siegel, JOURNAL OF MATERIALS CHEMISTRY A, 11, 23288-23299 (2023). (DOI: 10.1039/d3ta03814a) (abstract)
Molecular Dynamics Simulations on Nanoscale Water Pump Driven by Asymmetric Mechanical Loads, S Qian and LF Qiu and YL Zhu and YF Ni and Q Tong, ACS APPLIED NANO MATERIALS, 6, 19414-19422 (2023). (DOI: 10.1021/acsanm.3c03832) (abstract)
Uncovering the Properties of Dicationic Ionic Liquid Nanodroplets through Ab Initio Molecular Dynamics Simulations, ZO Memar and M Moosavi, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9111-9131 (2023). (DOI: 10.1021/acs.jpcb.3c03585) (abstract)
Phase transition in bilayer MoS2 under tensile loading: a molecular dynamics study, M Rahman and HJ Zhao, NANOTECHNOLOGY, 34, 425703 (2023). (DOI: 10.1088/1361-6528/ace97c) (abstract)
The role of carbon monoxide in the catalytic synthesis of endohedral carbyne, K Mehmonov and A Ergasheva and M Yusupov and U Khalilov, JOURNAL OF APPLIED PHYSICS, 134, 144303 (2023). (DOI: 10.1063/5.0160892) (abstract)
Effects of porosity and cyclic deformation on phase transformation of porous nanocrystalline NiTi shape memory alloy: An atomistic simulation, BF Liu and YY Wang and WP Wu, JOURNAL OF APPLIED PHYSICS, 134, 143102 (2023). (DOI: 10.1063/5.0167305) (abstract)
Grand-canonical molecular dynamics simulations powered by a hybrid 4D nonequilibrium MD/MC method: Implementation in LAMMPS and applications to electrolyte solutions, J Kim and L Belloni and B Rotenberg, JOURNAL OF CHEMICAL PHYSICS, 159, 144802 (2023). (DOI: 10.1063/5.0168878) (abstract)
In situ observation of morphological change of Pd-based bimetallic nanoparticles synthesized by co-sputtering, N Nakamura and K Matsuura and A Ishii, JOURNAL OF APPLIED PHYSICS, 134, 145301 (2023). (DOI: 10.1063/5.0149492) (abstract)
Molecular dynamic simulation of light alkanes flash evaporation, V Ahmadi and AH Fahim and SJ Neek and H Ghassemi, THERMAL SCIENCE AND ENGINEERING PROGRESS, 46, 102211 (2023). (DOI: 10.1016/j.tsep.2023.102211) (abstract)
Atomistic origin of kinetics in hydrated aluminosilicate gels upon precipitation, C Zhao and JH Yu and XY Chen and QY Wu and W Zhou and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 159, 144501 (2023). (DOI: 10.1063/5.0165937) (abstract)
Thermal transport across TiO2-H2O interface involving water dissociation: Ab initio-assisted deep potential molecular dynamics, ZQ Li and J Wang and C Yang and LH Liu and JY Yang, JOURNAL OF CHEMICAL PHYSICS, 159, 144701 (2023). (DOI: 10.1063/5.0167238) (abstract)
Molecular insights of condensate trapping mechanism in shale oil reservoirs and its implications on lean gas enhanced oil recovery, SH Wang and HW Zhang and BK Jin and R Qiao and XH Wen, CHEMICAL ENGINEERING JOURNAL, 476, 146366 (2023). (DOI: 10.1016/j.cej.2023.146366) (abstract)
Reversible and irreversible photon-absorption in amorphous SiO2 revealed by deep potential, YN Qi and XG Guo and M Li and CK Wang and Q Mu and P Zhou, JOURNAL OF NON-CRYSTALLINE SOLIDS, 622, 122682 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122682) (abstract)
Ductile behavior of a penta-boron nitride nanosheet triggered by structure transition for enhancing hydrogels, JL Liu and N Hu and CL Chow and D Lau, MATERIALS & DESIGN, 235, 112394 (2023). (DOI: 10.1016/j.matdes.2023.112394) (abstract)
Atomistic simulations of compressive response and deformation mechanisms of body-centered-cubic AlCrFeCoNi high-entropy alloys, XP Liu and RL Xing and H Zhai and P Lu and GF Wang and CZ Cheng, PHYSICA B-CONDENSED MATTER, 671, 415414 (2023). (DOI: 10.1016/j.physb.2023.415414) (abstract)
Imaging of atomic stress at grain boundaries based on machine learning, QK Zhao and Q Zhu and ZH Zhang and XY Li and QS Huang and W Yang and JW Wang and HJ Gao and HF Zhou, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 181, 105455 (2023). (DOI: 10.1016/j.jmps.2023.105455) (abstract)
Tribological behaviors of amorphous carbon under water lubrication through a bottom-up coarse-grained method, H Chen and LC Bai, TRIBOLOGY INTERNATIONAL, 189, 109022 (2023). (DOI: 10.1016/j.triboint.2023.109022) (abstract)
Scalable simulation of coupled adsorption and transport of methane in confined complex porous media with density preconditioning, N Rustamov and LF Liu and SA Aryana, GAS SCIENCE AND ENGINEERING, 119, 205131 (2023). (DOI: 10.1016/j.jgsce.2023.205131) (abstract)
Spinodal decomposition and radiation damage of a FeCuMnNi high-entropy alloy, QW Guo and JZ Tian and XT Xu and H Hou and PK Liaw and YH Zhao, NUCLEAR MATERIALS AND ENERGY, 37, 101534 (2023). (DOI: 10.1016/j.nme.2023.101534) (abstract)
On the strain rate sensitivity of mechanical properties of nanoporous gold: Temperature effect, JJ Li and J Li and YH Chen and LH Dai and LT Chen, MATERIALS TODAY COMMUNICATIONS, 37, 107321 (2023). (DOI: 10.1016/j.mtcomm.2023.107321) (abstract)
Microscopic properties of forces from ice solidification interface acting on silica surfaces based on molecular dynamics simulations, S Uchida and K Fujiwara and M Shibahara, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 28241-28251 (2023). (DOI: 10.1039/d3cp02511j) (abstract)
Ideal plasticity and shape memory of nanolamellar high-entropy alloys, S Chen and P Liu and QX Pei and ZG Yu and ZH Aitken and WH Li and ZX Wu and R Banerjee and DJ Srolovitz and PK Liaw and YW Zhang, SCIENCE ADVANCES, 9, eadi5817 (2023). (DOI: 10.1126/sciadv.adi5817) (abstract)
Atomic-Level Insights into Hollow Silica-Based Materials for Drug Delivery: Effects of Wettability and Porosity, HX Song and HY Dong and WH Dong and Y Luo, ACS BIOMATERIALS SCIENCE & ENGINEERING, 9, 6156-6164 (2023). (DOI: 10.1021/acsbiomaterials.3c01063) (abstract)
Coalescence Initiation in Liquid-Liquid Systems: A Stochastic Model, L Hilaire and B Siboulet and S Charton and JF Dufrêche, LANGMUIR, 39, 14853-14858 (2023). (DOI: 10.1021/acs.langmuir.3c01403) (abstract)
All-Atom Molecular Dynamics Simulations of Poly(ethylene glycol) Networks in Water for Evaluating Negative Energetic Elasticity, K Hagita and S Nagahara and T Murashima and T Sakai and N Sakumichi, MACROMOLECULES, 56, 8095-8105 (2023). (DOI: 10.1021/acs.macromol.3c01121) (abstract)
Molecular Dynamics for the Optimal Design of Functionalized Nanodevices to Target Folate Receptors on Tumor Cells, E Donadoni and G Frigerio and P Siani and S Motta and J Vertemara and L De Gioia and L Bonati and C Di Valentin, ACS BIOMATERIALS SCIENCE & ENGINEERING, 9, 6123-6137 (2023). (DOI: 10.1021/acsbiomaterials.3c00942) (abstract)
A nanoscale view of the origin of boiling and its dynamics, M Gallo and F Magaletti and A Georgoulas and M Marengo and J De Coninck and CM Casciola, NATURE COMMUNICATIONS, 14, 6428 (2023). (DOI: 10.1038/s41467-023-41959-3) (abstract)
Probing the mechanical and deformation behaviour of CNT-reinforced AlCoCrFeNi high-entropy alloy - a molecular dynamics approach, S Barman and S Dey, MOLECULAR SIMULATION, 49, 1726-1741 (2023). (DOI: 10.1080/08927022.2023.2268184) (abstract)
Machine-learned potentials for eucryptite: A systematic comparison, JR Hill and W Mannstadt, JOURNAL OF MATERIALS RESEARCH (2023). (DOI: 10.1557/s43578-023-01183-7) (abstract)
A molecular dynamics investigation on CO2-H2O-CH4 surface tension and CO2-CH4-H2O-graphite sheet contact angles, W Yong and ZJ Wei and YY Liu and DQ Wang and YZ Cui, FRONTIERS IN ENERGY RESEARCH, 11, 1271359 (2023). (DOI: 10.3389/fenrg.2023.1271359) (abstract)
The effects of composition and microstructure on compressive strength of Ag-Au nanoparticles, T Fedyaeva and S Mathesan and A Bisht and Z Liang and D Mordehai and E Rabkin, ACTA MATERIALIA, 261, 119417 (2023). (DOI: 10.1016/j.actamat.2023.119417) (abstract)
Neural Network Water Model Based on the MB-Pol Many-Body Potential, MC Muniz and R Car and AZ Panagiotopoulos, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9165-9171 (2023). (DOI: 10.1021/acs.jpcb.3c04629) (abstract)
Evaluation of Hydrogen-Deuterium Exchange during Transient Vapor Binding of MeOD with Model Peptide Systems Angiotensin II and Bradykinin, HM Schramm and T Tamadate and CJ Hogan and BH Clowers, JOURNAL OF PHYSICAL CHEMISTRY A (2023). (DOI: 10.1021/acs.jpca.3c04608) (abstract)
Thermal stability and thermal decomposition mechanism of octamethyltrisiloxane (MDM): Combined experiment, ReaxFF-MD and DFT study, W Yu and C Liu and LX Tan and QB Li and LY Xin and SK Wang, ENERGY, 284, 129289 (2023). (DOI: 10.1016/j.energy.2023.129289) (abstract)
Investigation of deformation mechanism of SiC-CuNi composite thin film material nanochannels by molecular dynamics simulation, Y Gao and Q Xie and TH Gao and WS Yang and LX Li and YT Liu and Q Chen and Z Tian and YC Liang and QQ Xiao, RESULTS IN PHYSICS, 54, 107071 (2023). (DOI: 10.1016/j.rinp.2023.107071) (abstract)
Investigating the mechanical performance of graphene reinforced polymer nanocomposites via atomistic and continuum simulation approaches, M Barakat and H Reda and A Chazirakis and V Harmandaris, POLYMER, 286, 126379 (2023). (DOI: 10.1016/j.polymer.2023.126379) (abstract)
Impact Velocity and Temperature Effects on the Shock Wave Propagation and Spallation of Hydroxyl-Terminated Polybutadiene: A Molecular Dynamics Study, YH Liu and JL He and WK Xian and Y Li, ACS APPLIED POLYMER MATERIALS, 5, 8937-8948 (2023). (DOI: 10.1021/acsapm.3c01325) (abstract)
Seebeck Coefficient of Liquid Water from Equilibrium Molecular Dynamics, E Drigo and S Baroni, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 8855-8860 (2023). (DOI: 10.1021/acs.jctc.3c00760) (abstract)
Investigating the Chemical Stability of Electrospray Plumes During Particle Collisions, R Bendimerad and AM Tahsin and A Yonas and C Colucci and EM Petro, JOURNAL OF PROPULSION AND POWER (2023). (DOI: 10.2514/1.B39118) (abstract)
Molecular dynamics study of fluorosulfonyl ionic liquids as electrolyte for electrical double layer capacitors, SQ Wang and Z Li and GM Yang and JY Lin and Q Xu, RSC ADVANCES, 13, 29886-29893 (2023). (DOI: 10.1039/d3ra04798a) (abstract)
Molecular dynamics study of bubble nucleation on trigonometric nanostructured surfaces, ZY Wang and Z Cui and W Shao and Q Cao, NUMERICAL HEAT TRANSFER PART A-APPLICATIONS (2023). (DOI: 10.1080/10407782.2023.2270148) (abstract)
Structural and magnetic properties of amorphous CoxZr100-x films, P Rani and V Kurichenko and E Guerbuez and B Sanyal and G Andersson, PHYSICAL REVIEW B, 108, 134412 (2023). (DOI: 10.1103/PhysRevB.108.134412) (abstract)
Tuning structural and thermal conductivity of carbon nanotubes under strain effects, AT Zahra and A Shahzad and A Loya and M Kashif and MG He, CHINESE JOURNAL OF PHYSICS, 86, 24-38 (2023). (DOI: 10.1016/j.cjph.2023.08.014) (abstract)
An investigation of the density of nano-confined subcritical/supercritical water, BW Zhang and X Zhao and J Zhang and JY Wang and H Jin, ENERGY, 284, 129185 (2023). (DOI: 10.1016/j.energy.2023.129185) (abstract)
Microstructure of ionic liquids mixed with water on the charged graphene surface: A coarse-grained molecular dynamics simulation study, FH Song and FK Wang and JM Ma and JY Xue and J Fan, JOURNAL OF MOLECULAR LIQUIDS, 391, 123253 (2023). (DOI: 10.1016/j.molliq.2023.123253) (abstract)
Sodium-ion electrolytes based on poly-ethylene oxide oligomers in dual- carbon cells: Anion size drives the charging behavior, RA Mendes and LG Dias and JLF Da Silva and LJA Siqueira, NANO ENERGY, 118, 108957 (2023). (DOI: 10.1016/j.nanoen.2023.108957) (abstract)
Effect of specimen size and crystallographic orientation on the nano/ microscale mechanical properties and deformation behavior of CrCoNi medium-entropy alloy, SH Yan and Y Nie and A Paradowska, MATERIALS & DESIGN, 235, 112387 (2023). (DOI: 10.1016/j.matdes.2023.112387) (abstract)
Class-based separations of mixed solid-liquid systems with condensable solvent washing and extraction: The dilemma of pizza box recycling, H Lee and C Stetson and CJ Orme and MW Kuns and JA Lacey and L Vega- Montoto and SW Snyder and JR Wilbanks and JL Bowen and AD Wilson, JOURNAL OF CLEANER PRODUCTION, 426, 139080 (2023). (DOI: 10.1016/j.jclepro.2023.139080) (abstract)
Hydrogen-enhanced homogeneous dislocation nucleation of nanoindentation in nickel, Y Chen and Y Zhang and DK Chen, MATERIALS TODAY COMMUNICATIONS, 37, 107289 (2023). (DOI: 10.1016/j.mtcomm.2023.107289) (abstract)
Unraveling the Molecular Dynamics of Glucose Oxidase Desorption Induced by Argon Cluster Collision, S Bertolini and A Delcorte, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 9074-9081 (2023). (DOI: 10.1021/acs.jpcb.3c04857) (abstract)
Investigation on wear-resistance of nanocrystalline Pt-Au by molecular dynamics simulations, T Pradhan and S Pal and C Deng, TRIBOLOGY INTERNATIONAL, 189, 108966 (2023). (DOI: 10.1016/j.triboint.2023.108966) (abstract)
Molecular Dynamics Simulation for Nanoindentation on Nano-Laminated Dual-Phase CoCrFeMnNi High-Entropy Alloy, PW Liu and HT Li and SW Song and XH Peng, JOM (2023). (DOI: 10.1007/s11837-023-06163-0) (abstract)
Coalescence of Al0.3CoCrFeNi polycrystalline high-entropy alloy in hot-pressed sintering: a molecular dynamics and phase-field study, QW Guo and H Hou and KL Wang and MX Li and PK Liaw and YH Zhao, NPJ COMPUTATIONAL MATERIALS, 9, 185 (2023). (DOI: 10.1038/s41524-023-01139-9) (abstract)
Molecular Simulations of MXene Nanosheet-Based Membranes for Syngas Separation, S Massoumilari and M Doganci and T Baysal and S Velioglu, ACS APPLIED NANO MATERIALS (2023). (DOI: 10.1021/acsanm.3c03526) (abstract)
Evolution of fullerenes in circumstellar envelopes by carbon condensation: insights from reactive molecular dynamics simulations, ZS Meng and Z Wang, MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 526, 3335-3341 (2023). (DOI: 10.1093/mnras/stad2754) (abstract)
Dehydration induced selective ion trapping by topology constrained atomically thin graphene-crown membranes, P Sahu and SM Ali, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 1540-1558 (2023). (DOI: 10.1039/d3me00118k) (abstract)
Spontaneously Generated Stress Waves inside Nanoparticles during Rapid Heating in Molecular Dynamics Simulation, ZX Song and W Luo and J Huang and JM Yu and M Li and YY Zhu, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 20477-20483 (2023). (DOI: 10.1021/acs.jpcc.3c03950) (abstract)
Disordering complexion transition of grain boundaries in bcc metals: Insights from atomistic simulations, S Starikov and A Abbass and R Drautz and M Mrovec, ACTA MATERIALIA, 261, 119399 (2023). (DOI: 10.1016/j.actamat.2023.119399) (abstract)
Anti-fatigue nanomechanics in the pre-cracked graphene-copper artificial nacre under cyclic tension, XY Liu and YF Xu and JC Shi and YB Zhu and S Zhang and HA Wu, CARBON, 215, 118505 (2023). (DOI: 10.1016/j.carbon.2023.118505) (abstract)
Deformation, damage, and reaction characteristics during the collision between Ni and Al nanoparticles, KX Zhu and YF Xie and JL Shao and PW Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 27654-27667 (2023). (DOI: 10.1039/d3cp02927a) (abstract)
Pillaring Behavior of Organic Molecules on MXene: Insights from Molecular Dynamics Simulations, XC Qiu and L Dai and HB Li and KG Qu and R Li, LANGMUIR (2023). (DOI: 10.1021/acs.langmuir.3c01682) (abstract)
Study on the Sliding Tribological Behavior of Oleic Acid-Modified MoS2 under Boundary Lubrication, LM Guo and L Pan and Z Li, LANGMUIR, 39, 14562-14572 (2023). (DOI: 10.1021/acs.langmuir.3c01791) (abstract)
Surface tension of metallic glass forming liquid nanoparticles, YY Zhu and H Wang and LK Wu and M Li, APPLIED PHYSICS LETTERS, 123, 151602 (2023). (DOI: 10.1063/5.0165219) (abstract)
Speciation of La3+-Cl- Complexes in Hydrothermal Fluids from Deep Potential Molecular Dynamics, W Zhang and L Zhou and TG Yan and MH Chen, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8926-8937 (2023). (DOI: 10.1021/acs.jpcb.3c05428) (abstract)
Investigation of the Multimechanism Laser Cleaning Dynamics for Rough Fused Silica Surfaces with Organic Contaminants: A Computational Simulation and Atomic Analysis, TT Wang and QS Bai and YH Li and WM Guo and HF Wang and YH Dou and XJ Liu, LANGMUIR, 39, 15095-15106 (2023). (DOI: 10.1021/acs.langmuir.3c02149) (abstract)
Deformation response of highly stretchable and ductile graphene kirigami under uniaxial and biaxial tension, P Shi and Y Chen and Y Wei and J Feng and T Guo and YM Tu and P Sareh, PHYSICAL REVIEW B, 108, 134105 (2023). (DOI: 10.1103/PhysRevB.108.134105) (abstract)
Layer dependency of in-plane thermal conductivity in graphene/hBN van der Waals heterostructures: a molecular dynamics study, ZH Chen and KF Wang and Z Hao and KL Ren and LQ Yin and AY Guo and JH Zhang and XZ Lu, EUROPEAN PHYSICAL JOURNAL PLUS, 138, 899 (2023). (DOI: 10.1140/epjp/s13360-023-04522-z) (abstract)
Structural transition of single-walled carbon nanotube (6,6) bundles under lateral shocks, YM Li and B Zhang, DIAMOND AND RELATED MATERIALS, 140, 110476 (2023). (DOI: 10.1016/j.diamond.2023.110476) (abstract)
Machine learning predicts the glass transition of two-dimensional colloids besides medium-range crystalline order, EC Kim and DJ Chun and CB Park and BJ Sung, PHYSICAL REVIEW E, 108, 044602 (2023). (DOI: 10.1103/PhysRevE.108.044602) (abstract)
Active Brownian particles in external force fields: Field-theoretical models, generalized barometric law, and programmable density patterns, J Bickmann and S Bröker and M te Vrugt and R Wittkowski, PHYSICAL REVIEW E, 108, 044601 (2023). (DOI: 10.1103/PhysRevE.108.044601) (abstract)
Concretized structural evolution supported assembly-controlled film- forming kinetics in slot-die coated organic photovoltaics, H Zhang and CY Tian and ZQ Zhang and ML Xie and JQ Zhang and LY Zhu and ZX Wei, NATURE COMMUNICATIONS, 14, 6312 (2023). (DOI: 10.1038/s41467-023-42018-7) (abstract)
Desorption properties of the R600, R134a and their mixtures in several MOF structures: A molecular dynamics study, W Liu and N Wang and J Chen and AJ Shen and F Liang, HELIYON, 9, e20774 (2023). (DOI: 10.1016/j.heliyon.2023.e20774) (abstract)
Mechanistic Insights into Water Autoionization through Metadynamics Simulation Enhanced by Machine Learning, L Liu and YQ Tian and XY Yang and CE Liu, PHYSICAL REVIEW LETTERS, 131, 158001 (2023). (DOI: 10.1103/PhysRevLett.131.158001) (abstract)
Effect of loading rate on the dislocation emission from crack-tip under hydrogen environment, K Zhao and F Zhao and Q Lin and XD Li and JP Xiao and YJ Gu and QF Chen, MATERIALS TODAY COMMUNICATIONS, 37, 107269 (2023). (DOI: 10.1016/j.mtcomm.2023.107269) (abstract)
An atomistic study on grain-size and temperature effects on mechanical properties of polycrystal CoCrFeNi high-entropy alloys, L Xie and GD Wu and Q Peng and JP Liu and DY Li and WR Wang, MATERIALS TODAY COMMUNICATIONS, 37, 107264 (2023). (DOI: 10.1016/j.mtcomm.2023.107264) (abstract)
Novel green chemical mechanical polishing for an aluminum alloy and mechanisms interpreted by molecular dynamics simulations and measurements, YB Li and ZY Zhang and XQ Deng and HX Zhou and Y Gu and CJ Shi and SH Liu and W Wang and W Zhang, SURFACES AND INTERFACES, 42, 103493 (2023). (DOI: 10.1016/j.surfin.2023.103493) (abstract)
Evaluation of mechanical properties of triple-junction-free polycrystalline graphene, J Heo and J Han, NANOTECHNOLOGY, 34, 415704 (2023). (DOI: 10.1088/1361-6528/ace44e) (abstract)
Exploring NaCl-PuCl3 molten salts with machine learning interatomic potentials and graph theory, MT Nguyen and VA Glezakou and R Rousseau and PD Paviet, APPLIED MATERIALS TODAY, 35, 101951 (2023). (DOI: 10.1016/j.apmt.2023.101951) (abstract)
Molecular dynamics simulations of the dielectric constants of salt-free and salt-doped polar solvents, CJ Shock and MJ Stevens and AL Frischknecht and I Nakamura, JOURNAL OF CHEMICAL PHYSICS, 159, 134507 (2023). (DOI: 10.1063/5.0165481) (abstract)
Hydrogen passivation accelerated conversion of cotton to graphene, JJ He and XD Li, SUSTAINABLE MATERIALS AND TECHNOLOGIES, 38, e00736 (2023). (DOI: 10.1016/j.susmat.2023.e00736) (abstract)
Effects of loading rates on interfacial adhesion between aggregates and asphalt binders, SL Wang and F Du and S Alghamdi and JH Feng and FL Chen and ZX Wang and CH Wu and HX Xiong and K Liu and YY Zheng and D Huston and M Dewoolkar and T Tan, CONSTRUCTION AND BUILDING MATERIALS, 408, 133454 (2023). (DOI: 10.1016/j.conbuildmat.2023.133454) (abstract)
In search of a precursor for crystal nucleation of hard and charged colloids, M de Jager and F Smallenburg and L Filion, JOURNAL OF CHEMICAL PHYSICS, 159, 134902 (2023). (DOI: 10.1063/5.0161356) (abstract)
Ultra-high temperature Soret effect in a silicate melt: SiO2 migration to cold side, Y Nishida and M Shimizu and T Okuno and J Matsuoka and Y Shimotsuma and K Miura, JOURNAL OF CHEMICAL PHYSICS, 159, 134504 (2023). (DOI: 10.1063/5.0167239) (abstract)
Virtual Volumetric Additive Manufacturing (VirtualVAM), TH Weisgraber and MP de Beer and SJ Huang and JJ Karnes and CC Cook and M Shusteff, ADVANCED MATERIALS TECHNOLOGIES, 8 (2023). (DOI: 10.1002/admt.202301054) (abstract)
Descriptor for slip-induced crack blunting in refractory ceramics, DG Sangiovanni and A Kraych and M Mrovec and J Salamania and M Oden and F Tasnadi and IA Abrikosov, PHYSICAL REVIEW MATERIALS, 7, 103601 (2023). (DOI: 10.1103/PhysRevMaterials.7.103601) (abstract)
Precipitation size and strain rate dependence of dislocation-amorphous nanopillar interaction mechanism in magnesium, MR An and MJ Su and RN Li and T Ye and Q Deng and HY Song and C Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 63-74 (2023). (DOI: 10.1016/j.jmrt.2023.09.208) (abstract)
Multiscale design and application of low adhesion strength DLC release layer, QY Liao and B Wang and F Ding and D Li and WY Liu and L Wang and YJ Yang and Y Chen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 26, 9518-9531 (2023). (DOI: 10.1016/j.jmrt.2023.09.247) (abstract)
Craze Extension Ratio of Semiflexible Polymer Glasses, K Nan and RS Hoy, MACROMOLECULES, 56, 8369-8375 (2023). (DOI: 10.1021/acs.macromol.3c01608) (abstract)
Crystal nucleation in a vapor deposited Lennard-Jones mixture, F Leoni and H Tanaka and J Russo, JOURNAL OF MOLECULAR LIQUIDS, 391, 123178 (2023). (DOI: 10.1016/j.molliq.2023.123178) (abstract)
X-ray and molecular dynamics study of the temperature-dependent structure of FLiNaK, JC Guo and YF Zhang and K Ludwig and HX Yan and A Levy and A Wadehra and MC Gao and C Benmore and M Rose and N Condon and A Powell and Y Zhong and U Pal, NUCLEAR MATERIALS AND ENERGY, 37, 101530 (2023). (DOI: 10.1016/j.nme.2023.101530) (abstract)
Local surface dynamics in the adsorbed film of pentane isomers on graphite, QK Loi and DJ Searles, CHEMICAL ENGINEERING SCIENCE, 282, 119359 (2023). (DOI: 10.1016/j.ces.2023.119359) (abstract)
Molecular simulations of premelted films between C-S-H and ice: Implication for cryo-suction in cement-based materials, XP Zhu and L Brochard and ZW Jiang and M Vandamme, CEMENT AND CONCRETE RESEARCH, 174, 107341 (2023). (DOI: 10.1016/j.cemconres.2023.107341) (abstract)
Determining the influence of temperature and pressure on the structural stability in a polyurea elastomer, T Eastmond and J Hu and V Alizadeh and R Hrubiak and J Oswald and K Kim and A Amirkhizi and P Peralta, POLYMER, 286, 126372 (2023). (DOI: 10.1016/j.polymer.2023.126372) (abstract)
Self-Assembling of Nonadditive Mixtures Containing Patchy Particles with Tunable Interactions, IQ Matos and FA Escobedo, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8982-8992 (2023). (DOI: 10.1021/acs.jpcb.3c05302) (abstract)
Asymmetric Domain Nucleation from Dislocation Core in Barium Titanate: Molecular Dynamics Simulation Using Machine-Learning Potential through Active Learning, G Deguchi and R Kobayashi and H Azuma and S Ogata and M Uranagase and S Spreafico, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS (2023). (DOI: 10.1002/pssr.202300292) (abstract)
Effect of twin boundary spacing on the mechanical properties of nano- columnar crystalline Cu-Ni alloy, XF Lu and X Yang and W Zhang and X Guo and JQ Ren and HT Xue and JC Li and FL Tang, MOLECULAR SIMULATION, 49, 1717-1725 (2023). (DOI: 10.1080/08927022.2023.2264941) (abstract)
Breakthrough Pressure Model of Shale Gas in Water-Saturated Nanopore- Throat Systems: Insights from Molecular Simulations, YX Cheng and XC Lu and Q Li and XD Liu and M Fan, TRANSPORT IN POROUS MEDIA, 150, 735-752 (2023). (DOI: 10.1007/s11242-023-02030-3) (abstract)
Tuning conducting phases in C3N/C2N heterostructures: applications in thermoelectrics, MA Bazrafshan and F Khoeini and C Stampfl, JOURNAL OF MATERIALS CHEMISTRY C, 11, 14404-14412 (2023). (DOI: 10.1039/d3tc02518g) (abstract)
Reversible and high-contrast thermal conductivity switching in a flexible covalent organic framework possessing negative Poisson's ratio, S Thakur and A Giri, MATERIALS HORIZONS, 10 (2023). (DOI: 10.1039/d3mh01417g) (abstract)
Humidity-Responsive Polymorphism in CALF-20: A Resilient MOF Physisorbent for CO2 Capture, ZHY Chen and CH Ho and XL Wang and SM Vornholt and TM Rayder and T Islamoglu and OK Farha and F Paesani and KW Chapman, ACS MATERIALS LETTERS, 5, 2942-2947 (2023). (DOI: 10.1021/acsmaterialslett.3c00930) (abstract)
Study on Cu6Sn5 morphology and grain orientation transition at the interface of (111) nt-Cu and liquid Sn, ZC Sa and S Wang and JY Feng and JY Wen and XD Liu and YH Tian, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 26, 9112-9126 (2023). (DOI: 10.1016/j.jmrt.2023.09.189) (abstract)
Elucidating the Competitive Adsorption of H2O and CO2 in CALF-20: New Insights for Enhanced Carbon Capture Metal-Organic Frameworks, CH Ho and F Paesani, ACS APPLIED MATERIALS & INTERFACES, 15, 48287-48295 (2023). (DOI: 10.1021/acsami.3c11092) (abstract)
Tunable strain and bandgap in subcritical-sized MoS2 nanobubbles, M Gastaldo and J Varillas and A Rodríguez and M Velicky and O Frank and M Kalbác, NPJ 2D MATERIALS AND APPLICATIONS, 7, 71 (2023). (DOI: 10.1038/s41699-023-00432-x) (abstract)
Molecular dynamic simulations of deformation behaviour of blended polyethylene, JF Shi and J Zhou and L Liu and WX Liu and CQ Miao, MOLECULAR SIMULATION, 49, 1698-1708 (2023). (DOI: 10.1080/08927022.2023.2260496) (abstract)
Laser-Induced MXene-Functionalized Graphene Nanoarchitectonics-Based Microsupercapacitor for Health Monitoring Application, S Deshmukh and K Ghosh and M Pykal and M Otyepka and M Pumera, ACS NANO, 17, 20537-20550 (2023). (DOI: 10.1021/acsnano.3c07319) (abstract)
Accurate energy barriers for catalytic reaction pathways: an automatic training protocol for machine learning force fields, LL Schaaf and E Fako and S De and A Schaefer and G Csanyi, NPJ COMPUTATIONAL MATERIALS, 9, 180 (2023). (DOI: 10.1038/s41524-023-01124-2) (abstract)
Atomistic Insight into the Interfacial Structuring of ZIF-67 MOF/Polymer Composites and Their Propylene-Propane Adsorption Properties, EB Dogan and G Maurin and MG Ahunbay, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 20491-20502 (2023). (DOI: 10.1021/acs.jpcc.3c04377) (abstract)
Functional Group-Dependent Proton Conductivity of Phosphoric Acid-Doped Ion-Pair Coordinated Polymer Electrolytes: A Molecular Dynamics Study, H Lee and WA III Goddard and J Cha and WJ Choi and SH Noh and H Shin and H Kim, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8993-8999 (2023). (DOI: 10.1021/acs.jpcb.3c05690) (abstract)
OpenMSCG: A Software Tool for Bottom-Up Coarse-Graining, YX Peng and AJ Pak and AEP Durumeric and PG Sahrmann and S Mani and J Jin and TD Loose and J Beiter and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8537-8550 (2023). (DOI: 10.1021/acs.jpcb.3c04473) (abstract)
Molecular dynamics simulations of droplet coalescence and impact dynamics on the modified surfaces: A review, T Li, COMPUTATIONAL MATERIALS SCIENCE, 230, 112547 (2023). (DOI: 10.1016/j.commatsci.2023.112547) (abstract)
Investigation of chemical short range order strengthening in a model Fe-12Ni-18Cr (at. %) stainless steel alloy: A modeling and experimental study, KV Chu and E Antillon and C Stewart and K Knipling and P Callahan and SN Wu and D Rowenhorst and DL Mcdowell, ACTA MATERIALIA, 261, 119385 (2023). (DOI: 10.1016/j.actamat.2023.119385) (abstract)
On the binary diffusion coefficients of n-alkanes in He/N 2, Y Li and YX Gui and XQ You, COMBUSTION AND FLAME, 257, 112795 (2023). (DOI: 10.1016/j.combustflame.2023.112795) (abstract)
On the missing single collision peak in low energy heavy ion scattering, RA Wilhelm and MJ Deuzeman and S Rai and W Husinsky and PS Szabo and H Biber and R Stadlmayr and C Cupak and J Hundsbichler and C Lemell and W Moeller and A Mutzke and G Hobler and OO Versolato and F Aumayr and R Hoekstra, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 544, 165123 (2023). (DOI: 10.1016/j.nimb.2023.165123) (abstract)
Modified Kozeny-Carman equation for estimating hydraulic conductivity in nanoscale pores of clayey soils with active surfaces, Y Zhong and AN Zhou and JP Du and JD Teng and SL Shen, JOURNAL OF HYDROLOGY, 626, 130209 (2023). (DOI: 10.1016/j.jhydrol.2023.130209) (abstract)
Data-Driven Approach to Coarse-Graining Simple Liquids in Confinement, I Nadkarni and HY Wu and NR Aluru, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 7358-7370 (2023). (DOI: 10.1021/acs.jctc.3c00633) (abstract)
A new sequential multiscale model for interface failure of graphene reinforced epoxy nanocomposites based on MD and SBFEM, M Pang and YY Wang and TX Shi and YL Jing and X Zhang and YQ Zhang, COMPOSITE STRUCTURES, 325, 117588 (2023). (DOI: 10.1016/j.compstruct.2023.117588) (abstract)
Role of microscopic degrees of freedom in mechanical response of bicrystal nanopillars, A Mishra and K Dang and EM Kober and SJ Fensin and N Mathew, MATERIALS RESEARCH LETTERS, 11, 872-878 (2023). (DOI: 10.1080/21663831.2023.2252885) (abstract)
Order-Disorder Transition of Two-Dimensional Molecular Networks through a Stoichiometric Design, JY Lu and D Nieckarz and H Jiang and ZW Zhu and YY Yan and FR Zheng and W Rzysko and J Lisiecki and P Szabelski and Q Sun, ACS NANO, 17, 20194-20202 (2023). (DOI: 10.1021/acsnano.3c05945) (abstract)
Improving stability and transferability of machine learned interatomic potentials using physically informed bounding potentials, H Zhou and D Dickel and CD Barrett, JOURNAL OF MATERIALS RESEARCH (2023). (DOI: 10.1557/s43578-023-01174-8) (abstract)
Mixing Linear Polymers with Rings and Catenanes: Bulk and Interfacial Behavior, R Stano and CN Likos and SA Egorov, MACROMOLECULES (2023). (DOI: 10.1021/acs.macromol.3c01267) (abstract)
Pragmatic Coarse-Graining of Proteins: Models and Applications, L Borges-Araujo and I Patmanidis and AP Singh and LHS Santos and AK Sieradzan and S Vanni and C Czaplewski and S Pantano and W Shinoda and L Monticelli and A Liwo and SJ Marrink and PCT Souza, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 7112-7135 (2023). (DOI: 10.1021/acs.jctc.3c00733) (abstract)
Insights into nanomechanical behavior of B. mori silk fibroin-hydroxyapatite bio-nanocomposite using MD simulations: Role of varying hydroxyapatite content, M Patel and SP Singh and DK Dubey, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 147, 106125 (2023). (DOI: 10.1016/j.jmbbm.2023.106125) (abstract)
The influence of engineering strain rates on the atomic structure, crack propagation and cavitation formation in Al based metallic glass, YQ Jiang and P Peng, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 26, 8997-9008 (2023). (DOI: 10.1016/j.jmrt.2023.09.205) (abstract)
Mixed Anionic/Cationic Collectors for Pyrite Flotation: An Experimental and Theoretical Study, K Javdantabar and M Gharabaghi and H Abdollahi and A Mabudi and MO Shirmard, MINERAL PROCESSING AND EXTRACTIVE METALLURGY REVIEW (2023). (DOI: 10.1080/08827508.2023.2264459) (abstract)
Role played by phonon drag on accuracy of MD simulations of nanowires due to deficiently selected strain rates, SA Meguid and SI Kundalwal and AR Alian, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 19, 729-738 (2023). (DOI: 10.1007/s10999-023-09684-3) (abstract)
Nonmonotonic magnetic field dependence of magnetization of self- assembled magnetite nanoparticles, ZZ Guo and Y Hu, APPLIED PHYSICS LETTERS, 123, 142405 (2023). (DOI: 10.1063/5.0174798) (abstract)
Critical Evaluation of Five Classical Force Fields for CsPbI3: Limitations in Modeling Phase Stability and Transformations, XM Hao and JL Liu and M Deng and ZC Fan, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 20157-20168 (2023). (DOI: 10.1021/acs.jpcc.3c05175) (abstract)
Minimum Free-Energy Shapes of Ag Nanocrystals: Vacuum vs Solution, TY Yan and HZ Zhang and KA Fichthorn, ACS NANO, 17, 19288-19304 (2023). (DOI: 10.1021/acsnano.3c06395) (abstract)
Effect of geometry of crystalline dendrite on the uniaxial tension behavior of metallic glass matrix composites based on molecular dynamics simulations, JQ Xi and F Yang and X Zhang and HF Zhou, MATERIALS TODAY COMMUNICATIONS, 37, 107229 (2023). (DOI: 10.1016/j.mtcomm.2023.107229) (abstract)
Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations, ZZ Zeng and F Wodaczek and KY Liu and F Stein and J Hutter and J Chen and BQ Cheng, NATURE COMMUNICATIONS, 14, 6131 (2023). (DOI: 10.1038/s41467-023-41865-8) (abstract)
Molecular dynamics simulation of the coalescence of surfactant-laden droplets, S Arbabi and P Deuar and M Denys and R Bennacer and ZZ Che and PE Theodorakis, SOFT MATTER, 19, 8070-8080 (2023). (DOI: 10.1039/d3sm01046e) (abstract)
Effects of seawater on the formation and mechanical properties of Friedel's salt associated with tricalcium aluminate, YM Cai and Y Tao and DX Xuan and XH Zhu and CS Poon, CEMENT AND CONCRETE RESEARCH, 174, 107340 (2023). (DOI: 10.1016/j.cemconres.2023.107340) (abstract)
High rejection stacked single-layer graphene membranes for water treatment, M Laurenti and M Fontana and F Raffone and A Pellegrino and S Bianco and E Tresso and CF Pirri and G Cicero, 2D MATERIALS, 10, 045002 (2023). (DOI: 10.1088/2053-1583/ace45b) (abstract)
Relaxation effects in twisted bilayer molybdenum disulfide: structure, stability, and electronic properties, FM Arnold and A Ghasemifard and A Kuc and J Kunstmann and T Heine, 2D MATERIALS, 10, 045010 (2023). (DOI: 10.1088/2053-1583/aceb75) (abstract)
Energetic contributions to deformation twinning in magnesium, E Kapan and S Alkan and CC Aydiner and JK Mason, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 075002 (2023). (DOI: 10.1088/1361-651X/acec8c) (abstract)
A strategy for 2D MXenes as thermal management materials by laser shock nanoshaping, DD Branco and GJ Cheng, JOURNAL OF PHYSICS-MATERIALS, 6, 045005 (2023). (DOI: 10.1088/2515-7639/acef96) (abstract)
A molecular dynamics study of the effects of velocity and diameter on the impact behavior of zinc oxide nanoparticles, S Burlison and MF Becker and D Kovar, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 075008 (2023). (DOI: 10.1088/1361-651X/acf060) (abstract)
Twin-boundary and precipitate interaction in Mg-Al alloy: an MD study, A Moitra, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 075007 (2023). (DOI: 10.1088/1361-651X/acf2ae) (abstract)
Effects of vacancy concentration on the edge dislocation motion in copper by atomic simulations, WJ Chen and R Li and SL Yao and WJ Zhu and XF Li and JZ Fang and K Wang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 075006 (2023). (DOI: 10.1088/1361-651X/acf2af) (abstract)
Bounds on the Poisson's Ratios of Diamond-Like Structures, Y Liu and CB Zhang and H Yang and EL Gao, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 90, 101009 (2023). (DOI: 10.1115/1.4062700) (abstract)
Comparing interatomic potentials in calculating basic structural parameters and Peierls stress in tungsten-based random binary alloys, AA Mamun and SZ Xu and XG Li and YQ Su, PHYSICA SCRIPTA, 98, 105923 (2023). (DOI: 10.1088/1402-4896/acf533) (abstract)
Effects of bismuth nanoparticles on the nano-cutting properties of single-crystal iron materials: a molecular dynamics study, MG Wang and FZ Wang and HB Wang and JC Zhang and XN Zhao and H Wu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 687 (2023). (DOI: 10.1007/s00339-023-06953-y) (abstract)
Nonmonotonic dependence of adhesion between liquid aluminum and silicon surface on the temperature of the surface, ZY Liu and ZY Rui and Y Huang and X Lv and JT Zhuo and SM Ding and Y Dong, PHYSICA SCRIPTA, 98, 105934 (2023). (DOI: 10.1088/1402-4896/acf69b) (abstract)
Tensile strength of a transverse grain boundary in a single-walled carbon nanotube, YS Xie and K Shibata and T Mizoguchi, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 131, 621-627 (2023). (DOI: 10.2109/jcersj2.23062) (abstract)
Coarse-grained molecular dynamics simulation on strain-hardening and fracture behaviors of polycarbonate: Effect of polydispersity and spatial distribution, T Leelaprachakul and A Kubo and Y Umeno, JOURNAL OF POLYMER RESEARCH, 30, 398 (2023). (DOI: 10.1007/s10965-023-03785-5) (abstract)
Simulation of Copper Nanostructure Formation on Silicon Dioxide Microsubstrate Surface, II Fairushin and AY Shemakhin, HIGH ENERGY CHEMISTRY, 57, S41-S44 (2023). (DOI: 10.1134/S001814392307010X) (abstract)
Enhanced reduction of thermal conductivity across kink dislocation textures in magnesium oxide, W Sekimoto and S Fujii and M Yoshiya, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 131, 595-599 (2023). (DOI: 10.2109/jcersj2.23066) (abstract)
Effect of Ar pressure on the wettability of copper droplet on graphite substrate by molecular dynamics simulation, JY Nan and XB He and XH Qu and JS Wei and ZJ Zhang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 732 (2023). (DOI: 10.1007/s00339-023-07008-y) (abstract)
Coarse-grained explicit-solvent molecular dynamics simulations of semidilute unentangled polyelectrolyte solutions, JM Carrillo and YY Wang and R Kumar and BG Sumpter, EUROPEAN PHYSICAL JOURNAL E, 46, 92 (2023). (DOI: 10.1140/epje/s10189-023-00342-2) (abstract)
Global structure optimization following imaginary phonon modes accelerated by machine learning potentials in Cu, Ag, and Au, T Naruse and A Seko and I Tanaka, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 131, 746-750 (2023). (DOI: 10.2109/jcersj2.23056) (abstract)
A guideline for searching for stable grain boundary structure by utilizing crystallographic information: A method based on non-identical termination, Y Hata and YS Xie and K Shibata and T Mizoguchi, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 131, 738-745 (2023). (DOI: 10.2109/jcersj2.23019) (abstract)
Ability of molecular dynamics to take into account the tension/compression asymmetry in the Ni/Ni3Al systems observed in nickel base superalloys, AN Dieng and C Gerard and J Cormier and JC Grandidier, JOURNAL OF NANOPARTICLE RESEARCH, 25, 206 (2023). (DOI: 10.1007/s11051-023-05815-1) (abstract)
Simultaneously enhancing the tensile strength and ductility of high entropy alloys by nanoscale precipitates/fillers, P Liu and S Chen and QX Pei and ZH Aitken and WH Li and YW Zhang, APL MATERIALS, 11, 101113 (2023). (DOI: 10.1063/5.0168668) (abstract)
Modeling the influence of the external electric fields on water viscosity inside carbon nanotubes, M Farrokhbin and A Lohrasebi, EUROPEAN PHYSICAL JOURNAL E, 46, 93 (2023). (DOI: 10.1140/epje/s10189-023-00357-9) (abstract)
Numerical Investigation on the Effects of Grain Size and Grinding Depth on Nano-Grinding of Cadmium Telluride Using Molecular Dynamics Simulation, CL Liu and WS Yip and S To and BL Chen and JF Xu, NANOMATERIALS, 13, 2670 (2023). (DOI: 10.3390/nano13192670) (abstract)
Structural and Electromagnetic Signatures of Anatase and Rutile NTs and Sheets in Three Different Water Models under Different Temperature Conditions, EPE Ruiz and SP Thirumuruganandham and JCL Lago, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 14878 (2023). (DOI: 10.3390/ijms241914878) (abstract)
Alloying reaction mechanism of shocked Ni/Al nanolaminates regulated via atomic diffusion, Y Li and L Zhang and W Xiong and MT Tan and C Liu and XF Zhang, PHYSICS OF FLUIDS, 35, 106105 (2023). (DOI: 10.1063/5.0170015) (abstract)
Comparison of H2O Adsorption and Dissociation Behaviors on Rutile (110) and Anatase (101) Surfaces Based on ReaxFF Molecular Dynamics Simulation, H Zhou and H Zhang and SL Yuan, MOLECULES, 28, 6823 (2023). (DOI: 10.3390/molecules28196823) (abstract)
Investigating the Influence of Diffusion on the Cohesive Zone Model of the SiC/Al Composite Interface, M Tahani and E Postek and T Sadowski, MOLECULES, 28, 6757 (2023). (DOI: 10.3390/molecules28196757) (abstract)
Asymmetric nanoparticle oxidation observed in-situ by the evolution of diffraction contrast, AR Poerwoprajitno and N Baradwaj and MK Singh and CB Carter and DL Huber and R Kalia and J Watt, JOURNAL OF PHYSICS-MATERIALS, 6, 045013 (2023). (DOI: 10.1088/2515-7639/ad025f) (abstract)
Water flow in a polymeric nanoslit channel with graphene and hexagonal boron nitride wall coatings: An atomistic study, D Becerra and A Córdoba and JH Walther and HA Zambrano, PHYSICS OF FLUIDS, 35, 102009 (2023). (DOI: 10.1063/5.0165657) (abstract)
Dynamic formation of preferentially lattice oriented, self trapped hydrogen clusters, MA Cusentino and EL Sikorski and MJ McCarthy and AP Thompson and MA Wood, MATERIALS RESEARCH EXPRESS, 10, 106513 (2023). (DOI: 10.1088/2053-1591/acfae7) (abstract)
Atomistic Simulations of Dislocation-Void Interactions in Concentrated Solid Solution Alloys, A Vaid and M Zaiser and E Bitzek, METALS, 13, 1655 (2023). (DOI: 10.3390/met13101655) (abstract)
Atomic motion behavior calculation and bonding mechanism analysis of explosive welding of high-strength and high-hardness titanium alloy Ti6Al4V/aluminum alloy 7075, W Xiaoming and S Changgen and W Haitao and L Xuchuan and S Zerui, MATERIALS RESEARCH EXPRESS, 10, 106518 (2023). (DOI: 10.1088/2053-1591/ad019f) (abstract)
Effects of Stress State, Crack-γ/γ′ Phase Interface Relative Locations and Orientations on the Deformation and Crack Propagation Behaviors of the Ni-Based Superalloy-A Molecular Dynamics Study, XM Qin and YL Liang and JB Gu, CRYSTALS, 13, 1446 (2023). (DOI: 10.3390/cryst13101446) (abstract)
Molecular Dynamics Investigation on the Diffusion of POSS in Insulating Oil Under External Electric Field, HC Zuo and ZY Huang and Q Wang and J Li and XY Chen, IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION, 30, 1991-2000 (2023). (DOI: 10.1109/TDEI.2023.3281534) (abstract)
Structural origin for composition-dependent nearest atomic distance in Cu-Zr metallic glass, C Zhang and HS Liu and HL Peng, CHINESE PHYSICS B, 32, 116101 (2023). (DOI: 10.1088/1674-1056/acce99) (abstract)
Electronic, Thermal and Mechanical Properties of Carbon and Boron Nitride Holey Graphyne Monolayers, B Mortazavi, MATERIALS, 16, 6642 (2023). (DOI: 10.3390/ma16206642) (abstract)
Mechanical Responses of a Single Myelin Layer: A Molecular Simulation Study, F Maliha and A Adnan, BIOMOLECULES, 13, 1525 (2023). (DOI: 10.3390/biom13101525) (abstract)
Ballistic phonon lensing by the non-planar interfaces of embedded nanoparticles, T Maranets and Y Wang, NEW JOURNAL OF PHYSICS, 25, 103038 (2023). (DOI: 10.1088/1367-2630/ad025a) (abstract)
An atomistic-continuum concurrent statistical coupling technique for amorphous materials using anchor points, SS Aditya and T Sohail and S Roy, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 075012 (2023). (DOI: 10.1088/1361-651X/acf514) (abstract)
A Molecular Dynamics Simulation Study of In- and Cross-Plane Thermal Conductivity of Bilayer Graphene, R Mohammadi and MR Ghaderi and E Hajian, MATERIALS, 16, 6714 (2023). (DOI: 10.3390/ma16206714) (abstract)
Explicit solvent machine-learned coarse-grained model of sodium polystyrene sulfonate to capture polymer structure and dynamics, PA Taylor and MJ Stevens, EUROPEAN PHYSICAL JOURNAL E, 46, 97 (2023). (DOI: 10.1140/epje/s10189-023-00355-x) (abstract)
NiTi2, a New Liquid Glass, RF Tournier and MI Ojovan, MATERIALS, 16, 6681 (2023). (DOI: 10.3390/ma16206681) (abstract)
Molecular dynamics simulation of ultrasound cavitation occurring in copper-water nanofluid, DW Zhang and CA Duan and J Guan and SX Chen and X Ha and TL Liu and DP Liu and SZ Tang, PHYSICS OF FLUIDS, 35, 102021 (2023). (DOI: 10.1063/5.0167210) (abstract)
Atomistic modeling of lithium materials from deep learning potential with ab initio accuracy, HD Wang and T Li and YF Yao and XF Liu and WD Zhu and Z Chen and ZJ Li and W Hu, CHINESE JOURNAL OF CHEMICAL PHYSICS, 36, 573-581 (2023). (DOI: 10.1063/1674-0068/cjcp2211173) (abstract)
Atomic-level insights on enhanced strength and ductility of Al-Mg-Si alloys with fl"-Mg5Si6 at cryogenic temperatures, G Lei and HT Gao and Y Zhang and XH Cui and HL Yu, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 33, 2943-2954 (2023). (DOI: 10.1016/S1003-6326(23)66309) (abstract)
Molecular dynamics study on the effect of temperature on HCP→ FCC phase transition of magnesium alloy, C Xue and S Li and ZB Chu and QH Yang and YG Li and LF Ma and L Tuo, JOURNAL OF MAGNESIUM AND ALLOYS, 11, 3749-3764 (2023). (DOI: 10.1016/j.jma.2022.03.013) (abstract)
Development of an automated reliable method to compute transport properties from DPD equilibrium simulations: Application to simple fluids, N Lauriello and G Boccardo and D Marchisio and M Lísal and A Buffo, COMPUTER PHYSICS COMMUNICATIONS, 291, 108843 (2023). (DOI: 10.1016/j.cpc.2023.108843) (abstract)
Effect of temperature on near-surface microstructural evolution in nanocrystalline metal under shear stress, G Lei and JR Xing and HT Gao and XH Cui and HL Yu, JOURNAL OF CENTRAL SOUTH UNIVERSITY, 30, 3173-3186 (2023). (DOI: 10.1007/s11771-023-5462-x) (abstract)
Effect of Repeated Nanocutting on Surface Quality and Subsurface Damage of γ-TiAl Alloy, Y Liu and RC Feng and P Yao and HY Li and H Cao and CL Lei and JH Li, RARE METAL MATERIALS AND ENGINEERING, 52, 3507-3514 (2023). (DOI: 10.12442/j.issn.1002-185X.20220764) (abstract)
SIMULATION OF WETTABILITY OF NANOTEXTURED SURFACES BY MOLECULAR DYNAMICS, VA Andryushchenko and KV Artishevskii and DV Smovzh, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 64, 814-820 (2023). (DOI: 10.1134/S0021894423050103) (abstract)
Selective Adsorption of Organic Micro-Pollutants by Smectite Clays Revealed from Atomistic Simulations, M Cancade and T Thiebault and P Mignon, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 14781 (2023). (DOI: 10.3390/ijms241914781) (abstract)
Multi-component delocalized nonlinear vibrational modes in nickel, OV Bachurina and RT Murzaev and SA Shcherbinin and AA Kudreyko and S Dmitriev and D Bachurin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 075009 (2023). (DOI: 10.1088/1361-651X/acf14a) (abstract)
Review: Machine learning for advancing low-temperature plasma modeling and simulation, J Trieschmann and L Vialetto and T Gergs, JOURNAL OF MICRO-NANOPATTERNING MATERIALS AND METROLOGY-JM3, 22, 041504 (2023). (DOI: 10.1117/1.JMM.22.4.041504) (abstract)
The tensile and compressive deformation mechanisms of the Cu/Al2Cu/Al-layered composites via molecular dynamics simulation, XQ Bian and AQ Wang and JP Xie and P Liu and ZP Mao and ZW Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 719 (2023). (DOI: 10.1007/s00339-023-07002-4) (abstract)
Mapping microstructure to shock-induced temperature fields using deep learning, CY Li and JC Verduzco and BH Lee and RJ Appleton and A Strachan, NPJ COMPUTATIONAL MATERIALS, 9, 178 (2023). (DOI: 10.1038/s41524-023-01134-0) (abstract)
A new method for predicting dislocation emission of grain boundary in bicrystal Mg, JP Ma and L Yuan and YX Duan and DB Shan and B Guo, JOURNAL OF MATERIALS SCIENCE, 58, 15219-15231 (2023). (DOI: 10.1007/s10853-023-08965-8) (abstract)
Novel two-dimensional fused pentagon monolayer as a separation membrane with high desalination properties, YT Niu and K Meng and T Xu and JL Wang and XX Xiao and J Rong and XH Yu and YN Zhang and Y Wei, DIAMOND AND RELATED MATERIALS, 140, 110448 (2023). (DOI: 10.1016/j.diamond.2023.110448) (abstract)
Robust crystal structure identification at extreme conditions using a density-independent spectral descriptor and supervised learning, P Lafourcade and JB Maillet and C Denoual and E Duval and A Allera and AM Goryaeva and MC Marinica, COMPUTATIONAL MATERIALS SCIENCE, 230, 112534 (2023). (DOI: 10.1016/j.commatsci.2023.112534) (abstract)
Buckling behavior of T-carbon nanobeams and nanoplates: A molecular dynamics study, S Ajori and AR Eftekharfar, PHYSICA B-CONDENSED MATTER, 670, 415347 (2023). (DOI: 10.1016/j.physb.2023.415347) (abstract)
High Impact Resistance of 2D MXene with Multiple Fracture Modes, LL Miao and C Sui and WZ Hao and YS Zhao and GX Zhao and JX Li and JJ Li and G Cheng and YN Sang and CX Zhao and ZH Xu and XD He and C Wang, NANO LETTERS, 23, 9065-9072 (2023). (DOI: 10.1021/acs.nanolett.3c02842) (abstract)
Size effects on dislocation starvation in Cu nanopillars: a molecular dynamic simulations study, G Sainath and V Shankar and A Nagesha, MOLECULAR SIMULATION, 49, 1709-1716 (2023). (DOI: 10.1080/08927022.2023.2262045) (abstract)
Structure, Dynamics, and Rheology of Vitrimers, JS Xia and JA Kalow and MO de la Cruz, MACROMOLECULES, 56, 8080-8093 (2023). (DOI: 10.1021/acs.macromol.3c01366) (abstract)
Coil-Helix Block Copolymers Can Exhibit Divergent Thermodynamics in the Disordered Phase, MJ Grant and BJ Fingler and N Buchanan and P Padmanabhan, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1547-1558 (2023). (DOI: 10.1021/acs.jctc.3c00680) (abstract)
Exploring adsorption behavior of sulfur and nitrogen compounds on transition metal-doped Cu(100) surfaces: insights from DFT and MD simulations, A Benbella and H Jabraoui and I Matrane and M Mazroui, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 27553-27565 (2023). (DOI: 10.1039/d3cp04379g) (abstract)
Methane adsorption of nanocomposite shale in the presence of water: Insights from molecular simulations, S Babaei and H Ghasemzadeh and S Tesson, CHEMICAL ENGINEERING JOURNAL, 475, 146196 (2023). (DOI: 10.1016/j.cej.2023.146196) (abstract)
Dislocation-mediated migration of the α/β interfaces in titanium, JY Zhang and ZP Sun and D Qiu and FZ Dai and YS Zhang and DS Xu and WZ Zhang, ACTA MATERIALIA, 261, 119364 (2023). (DOI: 10.1016/j.actamat.2023.119364) (abstract)
Quantitative prediction of surface energy of high-entropy-alloys based on intrinsic descriptors, Z Yang and X Li and W Gao, SURFACES AND INTERFACES, 42, 103442 (2023). (DOI: 10.1016/j.surfin.2023.103442) (abstract)
Modeling the 4D discharge of lithium-ion batteries with a multiscale time-dependent deep learning framework, A Marcato and JE Santos and CY Liu and G Boccardo and D Marchisio and AA Franco, ENERGY STORAGE MATERIALS, 63, 102927 (2023). (DOI: 10.1016/j.ensm.2023.102927) (abstract)
Agglomeration Drives the Reversed Fractionation of Aqueous Carbonate and Bicarbonate at the Air-Water Interface, SW Devlin and S Jamnuch and Q Xu and AA Chen and J Qian and TA Pascal and RJ Saykally, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 22384-22393 (2023). (DOI: 10.1021/jacs.3c05093) (abstract)
Atomistic insights into the effect of temperature on capillary transport of water molecules in epoxy-modified calcium silicate hydrate nanopore: diffusion, kinetics, and mechanism, YP Xie and Q Luo, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08952-z) (abstract)
Logarithmic aging via instability cascades in disordered systems, D Shohat and Y Friedman and Y Lahini, NATURE PHYSICS (2023). (DOI: 10.1038/s41567-023-02220-2) (abstract)
Evaluation of soil fabric using elastic waves during load-unload, Y Li and M Otsubo and R Kuwano, JOURNAL OF ROCK MECHANICS AND GEOTECHNICAL ENGINEERING, 15, 2687-2700 (2023). (DOI: 10.1016/j.jrmge.2022.12.004) (abstract)
Puckered Zigzag Monolayer Ice: Does a Confined Flat Four-Coordinated Monolayer Ice Always Have a Corresponding Puckered Phase?, LY Wei and Q Bai and XJ Li and ZY Liu and CRY Li and YH Cui and L Shen and CQ Zhu and WH Fang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 8890-8895 (2023). (DOI: 10.1021/acs.jpclett.3c02065) (abstract)
Revealing Mechanistic Insights into Amorphous Graphite Formation from Oxygenated Polar Heavy-End Aromatic Feedstock, MS Nahian and R Pritom and MM Islam, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 20146-20156 (2023). (DOI: 10.1021/acs.jpcc.3c04899) (abstract)
Grain boundary migration facilitated by phase transformation and twinning in face-centered cubic metals, B Li and KF Chen, JOURNAL OF MATERIALS SCIENCE, 58, 14740-14757 (2023). (DOI: 10.1007/s10853-023-08863-z) (abstract)
Inorganic glass electrolytes with polymer-like viscoelasticity, T Dai and SY Wu and YX Lu and Y Yang and Y Liu and C Chang and XH Rong and RJ Xiao and JM Zhao and YH Liu and WH Wang and LQ Chen and YS Hu, NATURE ENERGY, 8, 1221-1228 (2023). (DOI: 10.1038/s41560-023-01356-y) (abstract)
Lattice thermal conductivities of Sb2Te3 quintuple layers from molecular dynamics simulations, I Jeong and YG Yoon, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 83, 675-680 (2023). (DOI: 10.1007/s40042-023-00932-5) (abstract)
Multiscale Investigation of Carbon Fiber Oxidation Kinetics: Bridging Atomistic Simulation and a Finite-Rate Reaction Model, H Tian and XT Niu and XZ Jiang and GB Cai and RZ Li, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 19947-19962 (2023). (DOI: 10.1021/acs.jpcc.3c03148) (abstract)
Nuclear induction lineshape modeling via hybrid SDE and MD approach, M Niknam and LS Bouchard, JOURNAL OF CHEMICAL PHYSICS, 159, 124201 (2023). (DOI: 10.1063/5.0163782) (abstract)
Discontinuous rigidity transition associated with shear jamming in granular simulations, V Babu and HA Vinutha and DP Bi and S Sastry, SOFT MATTER, 19, 9399-9404 (2023). (DOI: 10.1039/d3sm00725a) (abstract)
Simulation study of nucleation mechanism of grown-in dislocations near grain boundary during solidification of silicon, ZY Chang and ZG Xiao and ZQ Liu and ZH Chen and L Huang and YX Zhang and CL Hou, PHYSICA B-CONDENSED MATTER, 670, 415361 (2023). (DOI: 10.1016/j.physb.2023.415361) (abstract)
Effects of temperature on microstructures of MSA-type electroplating solution: a coarse-grained molecular dynamics simulation, T Li and C Liang and KF Yu and JC Li and CJ Lin and HF Li and YZ Xu and SS Cai and QS Zhu and QR Huang and W Xing and XZ Duan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 28272-28281 (2023). (DOI: 10.1039/d3cp03342b) (abstract)
Effects of copper on BCC-FCC phase transition of tungsten under compression and shear deformation, LY Yang and L Sun and CP Liang and HR Gong, PHYSICA B-CONDENSED MATTER, 670, 415352 (2023). (DOI: 10.1016/j.physb.2023.415352) (abstract)
Stress states and point defect capture radii of dislocation a-loops and c-loops in alpha-zirconium, JF March-Rico and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 587, 154752 (2023). (DOI: 10.1016/j.jnucmat.2023.154752) (abstract)
Atomic insights into the effect of rapid heating pretreatment on the mechanical stability of ⟨100⟩ symmetrical tilt GBs in nanocrystalline materials, YD Wang and CP Li and JJ Li and JJ Li, JOURNAL OF APPLIED PHYSICS, 134, 125104 (2023). (DOI: 10.1063/5.0166511) (abstract)
Molecular dynamics study of diffusionless phase transformations in HMX: β-HMX twinning and β-ε phase transition, A Pereverzev, JOURNAL OF APPLIED PHYSICS, 134, 125105 (2023). (DOI: 10.1063/5.0171571) (abstract)
Structures and energies of computed silicon (001) small angle mixed grain boundaries as a function of three macroscopic characters, W Wan and CX Tang, ACTA MATERIALIA, 261, 119353 (2023). (DOI: 10.1016/j.actamat.2023.119353) (abstract)
Promoting multiexciton interactions in singlet fission and triplet fusion upconversion dendrimers, GY He and EM Churchill and KR Parenti and JCY Zhang and P Narayanan and F Namata and M Malkoch and DN Congreve and A Cacciuto and MY Sfeir and LM Campos, NATURE COMMUNICATIONS, 14, 6080 (2023). (DOI: 10.1038/s41467-023-41818-1) (abstract)
Phonon transport in freestanding SrTiO3 down to the monolayer limit, Q Wang and C Wang and C Chi and NC Ouyang and RQ Guo and N Yang and Y Chen, PHYSICAL REVIEW B, 108, 115435 (2023). (DOI: 10.1103/PhysRevB.108.115435) (abstract)
Simulation study on the effect of polydisperse nanoparticles on polymer diffusion in crowded environments, DY Hua and MB Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 28252-28262 (2023). (DOI: 10.1039/d3cp03641c) (abstract)
First-principles molten salt phase diagrams through thermodynamic integration, T Shah and K Fazel and J Lian and LP Huang and YF Shi and R Sundararaman, JOURNAL OF CHEMICAL PHYSICS, 159, 124502 (2023). (DOI: 10.1063/5.0164824) (abstract)
Data Driven Discovery of MOFs for Hydrogen Gas Adsorption, SK Singh and AT Sose and FX Wang and KK Bejagam and SA Deshmukh, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 6686-6703 (2023). (DOI: 10.1021/acs.jctc.3c00081) (abstract)
Effects of twin thicknesses on incoherent twin-boundary structures in face-centered cubic metals, ZX Wang and YZ Guo and Y Ma and CP Yang and YD Zhai and X Yan and LH Wang and XD Han, SCIENCE CHINA-MATERIALS, 66, 4342-4348 (2023). (DOI: 10.1007/s40843-023-2572-2) (abstract)
Influence of Crystallographic Orientation on the Deformation of Ag Nanoparticles During High-Speed Impact, TV Chitrakar and MF Becker and D Kovar, JOURNAL OF THERMAL SPRAY TECHNOLOGY, 32, 2683-2700 (2023). (DOI: 10.1007/s11666-023-01664-5) (abstract)
Effect of Different sp2 Bond Contents on the Reactivity and Mechanical Properties of Coke Carbon: A ReaxFF Molecular Dynamics Study, ZX Xiong and KJ Li and YS Bu and Z Liang and H Zhang and HT Liao and F Zhou and JL Zhang, ACS OMEGA, 8, 37043-37053 (2023). (DOI: 10.1021/acsomega.3c04411) (abstract)
Theoretical investigation of protective graphene-coated metakaolin geopolymer interface under moisture and chemical composition effects, W Sekkal and M Izadifar and A Zaoui and N Ukrainczyk and E Koenders, POWDER TECHNOLOGY, 430, 119007 (2023). (DOI: 10.1016/j.powtec.2023.119007) (abstract)
Multiscale model for failure prediction of carbon-fiber-reinforced composites under off-axis load, T Watanabe and Y Kawagoe and K Shirasu and T Okabe, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 283, 112489 (2023). (DOI: 10.1016/j.ijsolstr.2023.112489) (abstract)
Grain refinement induced by grain boundary segregation in FeNiCrCoCu high-entropy alloys using molecular dynamics simulation of nanoindentation, YN Wang and YM Qi and TW He and ML Feng, MATERIALS CHEMISTRY AND PHYSICS, 310, 128489 (2023). (DOI: 10.1016/j.matchemphys.2023.128489) (abstract)
Synthesis of hollow bimetallic nanoparticles from Ultrafast Laser Irradiation: An atomistic simulation study, A Prada and FJ Valencia and M Ramirez and A Varas and J Rogan, COMPUTATIONAL MATERIALS SCIENCE, 230, 112516 (2023). (DOI: 10.1016/j.commatsci.2023.112516) (abstract)
Corrosion behaviors of iron in a supercritical CO2 environment: a molecular dynamics study, HX Guo and YZ Wang and LM Tan and ZJ Lu and LC Bai, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08948-9) (abstract)
Fluid-fluid interfacial properties during low salinity waterflooding, YQ Chen and J Shokri and V Niasar and M Mehana and CD Wood and Y Elakneswaran and JJ Zhao, JOURNAL OF MOLECULAR LIQUIDS, 390, 123142 (2023). (DOI: 10.1016/j.molliq.2023.123142) (abstract)
A refined numerical simulation approach to assess the neutron irradiation effect on the mechanical behavior of wurtzite GaN, TK Li and H Xu and FL Shang, COMPUTATIONAL MATERIALS SCIENCE, 230, 112520 (2023). (DOI: 10.1016/j.commatsci.2023.112520) (abstract)
Tuning moduli of hybrid bottlebrush elastomers by molecular architecture, V Asadi and J Ruiz-Franco and J van der Gucht and TE Kodger, MATERIALS & DESIGN, 234, 112326 (2023). (DOI: 10.1016/j.matdes.2023.112326) (abstract)
Crystal grain size effects and crystallinity dynamics during supersonic particle impacts, GY Song and CJ Hogan, INTERNATIONAL JOURNAL OF PLASTICITY, 170, 103758 (2023). (DOI: 10.1016/j.ijplas.2023.103758) (abstract)
Flow through Deformed Carbon Nanotubes Predicted by Rigid and Flexible Water Models, BHS Mendonça and EE de Moraes and A Kirch and RJC Batista and AB de Oliveira and MC Barbosa and H Chacham, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8634-8643 (2023). (DOI: 10.1021/acs.jpcb.3c02889) (abstract)
Driving force induced transition in thermal behavior of grain boundary migration in Ni, XY Song and C Deng, PHYSICAL REVIEW MATERIALS, 7, 093401 (2023). (DOI: 10.1103/PhysRevMaterials.7.093401) (abstract)
Theoretical Insight into the Effect of Steam Temperature on Heavy Oil/Steam Interface Behaviors Using Molecular Dynamics Simulation, RF Yang and DS Chen and W Zheng and TT Miao and F Liu and TC Wang and HY Chen and T Cheng, JOURNAL OF THERMAL SCIENCE, 32, 2179-2195 (2023). (DOI: 10.1007/s11630-023-1838-3) (abstract)
Thermal stress-assisted formation of submicron pillars from a thin film of CoCrCuFeNi high entropy alloy: experiments and simulations, S Yoon and Y Kimura and SJ Gu and Y Toku and Y Ju and Y Cui, RSC ADVANCES, 13, 28513-28526 (2023). (DOI: 10.1039/d3ra04759h) (abstract)
Modeling the effects of salt concentration on aqueous and organic electrolytes, SCC van der Lubbe and P Canepa, NPJ COMPUTATIONAL MATERIALS, 9, 175 (2023). (DOI: 10.1038/s41524-023-01126-0) (abstract)
Effect of a micro-scale dislocation pileup on the atomic-scale multi- variant phase transformation and twinning, YP Peng and RGLSY Ji and T Phan and L Capolungo and VI Levitas and LM Xiong, COMPUTATIONAL MATERIALS SCIENCE, 230, 112508 (2023). (DOI: 10.1016/j.commatsci.2023.112508) (abstract)
Experimental and theoretical investigations on new organic-inorganic silane/fullerol/α-SiC films with enhanced tribo-corrosion resistance, C Gong and ZY Cao and HR Wang and C Liu and ZF Hu and JE Qu and XY Wang and JS Jin, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 677, 132420 (2023). (DOI: 10.1016/j.colsurfa.2023.132420) (abstract)
A molecular dynamics study on the mechanical response of thermal- pressure rejuvenated CuxZr100-x metallic glasses, S Sayad and M Khanzadeh and G Alahyarizadeh and N Amigo, SCIENTIFIC REPORTS, 13, 16109 (2023). (DOI: 10.1038/s41598-023-43432-z) (abstract)
Effect of stainless-steel substrate grain boundaries on surface graphene morphology and nano-friction behavior, WM Guo and QS Bai and YH Dou and TT Wang and HF Wang, APPLIED SURFACE SCIENCE, 641, 158542 (2023). (DOI: 10.1016/j.apsusc.2023.158542) (abstract)
Water flow rate quantification through an experimental CNT membrane: A molecular dynamics simulation approach, M Rezaee and H Ghassemi and SJ Neek, MATERIALS TODAY COMMUNICATIONS, 37, 107188 (2023). (DOI: 10.1016/j.mtcomm.2023.107188) (abstract)
High catalytic activity of amorphous/crystalline heterostructures in Au nanoparticles: A theoretical investigation, CH Zhang and ZW Zhang and K Meng and Y Lu and J Rong and Y Wei and YN Zhang and XH Yu and HY Hou, MATERIALS TODAY COMMUNICATIONS, 37, 107190 (2023). (DOI: 10.1016/j.mtcomm.2023.107190) (abstract)
Molecular simulations reveal that heterogeneous ice nucleation occurs at higher temperatures in water under capillary tension, E Rosky and W Cantrell and TS Li and I Nakamura and RA Shaw, ATMOSPHERIC CHEMISTRY AND PHYSICS, 23, 10625-10642 (2023). (DOI: 10.5194/acp-23-10625-2023) (abstract)
Origin of Deformation Twinning in bcc Tungsten and Molybdenum, JW Xiao and SW Li and XX Ma and JJ Gao and C Deng and ZX Wu and YT Zhu, PHYSICAL REVIEW LETTERS, 131, 136101 (2023). (DOI: 10.1103/PhysRevLett.131.136101) (abstract)
Find the maximum thermal conductivity of graphene reinforced polymer composite: A molecular dynamics approach, SH Chen and N Xu and L Gorbatikh and D Seveno, POLYMER COMPOSITES (2023). (DOI: 10.1002/pc.27777) (abstract)
Ionomer film structure under a constant electric potential in proton exchange membrane fuel cells, YW Zhang and LH Fan and JQ Wang and Q Du and F Liu and SY Hua and K Jiao, INTERNATIONAL JOURNAL OF GREEN ENERGY (2023). (DOI: 10.1080/15435075.2023.2262011) (abstract)
Fracture toughness and destructive mechanism of ductile nanoporous metallic glass and its crystal-impregnated nanocomposite, YH Zhang and JF Xu and YQ Hu and L Su and SH Ding and WW Wu and R Xia, SCIENCE CHINA- TECHNOLOGICAL SCIENCES, 66, 3328-3342 (2023). (DOI: 10.1007/s11431-022-2313-4) (abstract)
Geometrically frustrated interactions drive structural complexity in amorphous calcium carbonate, TC Nicholas and AE Stones and A Patel and FM Michel and RJ Reeder and DGAL Aarts and VL Deringer and AL Goodwin, NATURE CHEMISTRY (2023). (DOI: 10.1038/s41557-023-01339-2) (abstract)
A computational investigation on the roles of binding affinity and pore size on CO2/N2 overall adsorption process performance of MOFs through modifying MIL-101 structure, M Sedighi and MR Talaie and H Sabzyan and SF Aghamiri, SUSTAINABLE MATERIALS AND TECHNOLOGIES, 38, e00701 (2023). (DOI: 10.1016/j.susmat.2023.e00701) (abstract)
Nanoscale insights on the freezing front propagation and ion behaviors during seawater freezing, CJ Zhao and YK Lin and XM Wu and X Zhang and FQ Chu, APPLIED SURFACE SCIENCE, 641, 158499 (2023). (DOI: 10.1016/j.apsusc.2023.158499) (abstract)
Developing an analytical bond-order potential for Hf/Nb/Ta/Zr/C system using machine learning global optimization, YH Wu and WS Yu and SP Shen, CERAMICS INTERNATIONAL, 49, 34255-34268 (2023). (DOI: 10.1016/j.ceramint.2023.08.139) (abstract)
Clustering-mediated enhancement of glass-forming ability and plasticity in oxygen-minor-alloyed Zr-Cu metallic glasses, JY Wang and XJ Liu and Y Wu and H Wang and D Ma and ZP Lu, ACTA MATERIALIA, 261, 119386 (2023). (DOI: 10.1016/j.actamat.2023.119386) (abstract)
Escherichia coli utilizes multiple peptidoglycan recycling permeases with distinct strategies of recycling, BW Simpson and MC Gilmore and AB Mclean and F Cava and MS Trent, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2308940120 (2023). (DOI: 10.1073/pnas.2308940120) (abstract)
Device-scale atomistic modelling of phase-change memory materials, YX Zhou and W Zhang and E Ma and VL Deringer, NATURE ELECTRONICS, 6, 746-+ (2023). (DOI: 10.1038/s41928-023-01030-x) (abstract)
The Application of MD Simulation to lead Identification, Vaccine Design, and Structural Studies in Combat against Leishmaniasis - A review, S Vijayakumar and LL Kumar and S Borkotoky and A Murali, MINI- REVIEWS IN MEDICINAL CHEMISTRY (2023). (DOI: 10.2174/1389557523666230901105231) (abstract)
Relevance of structural defects to the mechanism of mechanical deformation in metallic glasses, CKC Lieou and T Egami, SCIENTIFIC REPORTS, 13, 15979 (2023). (DOI: 10.1038/s41598-023-42685-y) (abstract)
Thermal and structural stability evolution of Ni@Pd and Co@Pd - Understanding from molecular dynamics simulations, H Haouas and K Sbiaai and A Hasnaoui, MATERIALS TODAY COMMUNICATIONS, 37, 107092 (2023). (DOI: 10.1016/j.mtcomm.2023.107092) (abstract)
Molecular dynamics simulations of wetting behaviors of droplets on surfaces with different rough structures, YL Chen and L Guo and WC Sun and NN Cai and YY Yan, INTERNATIONAL JOURNAL OF MULTIPHASE FLOW, 169, 104613 (2023). (DOI: 10.1016/j.ijmultiphaseflow.2023.104613) (abstract)
Mechanistic study of the influence of aluminum nanoparticles on the pressure sensitivity of 1,3,5trinitro1,3,5-triazinane (RDX) thermal decomposition, FQ Xiong and RX Xu and HQ Nie and QL Yan and YX Wu and J Liu and JY Chen and YL Sun, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 677, 132439 (2023). (DOI: 10.1016/j.colsurfa.2023.132439) (abstract)
Entropic Penalty Switches Li+ Solvation Site Formation and Transport Mechanisms in Mixed Polarity Copolymer Electrolytes, CT Deng and P Bennington and RJ Sánchez-Leija and SN Patel and PF Nealey and JJ de Pablo, MACROMOLECULES, 56, 8069-8079 (2023). (DOI: 10.1021/acs.macromol.3c00804) (abstract)
Advantages of Multidimensional Biasing in Accelerated Dynamics: Application to the Calculation of the Acid pK a for Acetic Acid, JS Guo and A Albesa and C Wexler, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8446-8455 (2023). (DOI: 10.1021/acs.jpcb.3c03795) (abstract)
Machine-Learning Accelerated First-Principles Accurate Modeling of the Solid-Liquid Phase Transition in MgO under Mantle Conditions, P Wisesa and CM Andolina and WA Saidi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 8741-8748 (2023). (DOI: 10.1021/acs.jpclett.3c02424) (abstract)
Simultaneously bead-milled and reduced submicron silicon and graphene oxide for lithium storage, CY Huang and YF Yao and KQ Gong and XY Xu and DS Chen and YL Tong and PT Lei and HY Zhao, JOURNAL OF POWER SOURCES, 585, 233657 (2023). (DOI: 10.1016/j.jpowsour.2023.233657) (abstract)
Non-equilibrium molecular dynamics studies of thermal diffusion of hydrogen isotopes in low concentration zirconium hydrides, X Zhou, JOURNAL OF NUCLEAR MATERIALS, 587, 154750 (2023). (DOI: 10.1016/j.jnucmat.2023.154750) (abstract)
Parametrization of embedded-atom method potential for liquid lithium and lead-lithium eutectic alloy, AS Al-Awad and L Batet and L Sedano, JOURNAL OF NUCLEAR MATERIALS, 587, 154735 (2023). (DOI: 10.1016/j.jnucmat.2023.154735) (abstract)
Strain-rate-dependent plasticity of Ta-Cu nanocomposites for therapeutic implants, A Kardani and A Montazeri and HM Urbassek, SCIENTIFIC REPORTS, 13, 15788 (2023). (DOI: 10.1038/s41598-023-43126-6) (abstract)
Molecular dynamics simulations of methane adsorption and displacement from graphenylene shale reservoir nanochannels, M Hajianzadeh and J Mahmoudi and S Sadeghzadeh, SCIENTIFIC REPORTS, 13, 15765 (2023). (DOI: 10.1038/s41598-023-41681-6) (abstract)
Formation of degraded LDPE surfaces using mechanical cleavage and shock compression analyzed by means of molecular dynamics simulations, T Panczyk and K Nieszporek, COMPUTATIONAL MATERIALS SCIENCE, 230, 112522 (2023). (DOI: 10.1016/j.commatsci.2023.112522) (abstract)
Interfacial heat and mass transfer at silica/binary molten salt interface from deep potential molecular dynamics, F Liang and J Ding and XL Wei and GC Pan and SL Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 217, 124705 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124705) (abstract)
Deep neural network-based reduced-order modeling of ion-surface interactions combined with molecular dynamics simulation, B Kim and J Bae and H Jeong and SH Hahn and S Yoo and SK Nam, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 384005 (2023). (DOI: 10.1088/1361-6463/acdd7f) (abstract)
Replica-Exchange Molecular Dynamics Simulation of the Natural Evolution of a Model Type I Kerogen, JM Leyssale and PL Valdenaire and K Potier and RJM Pellenq, ENERGY & FUELS, 37, 14811-14823 (2023). (DOI: 10.1021/acs.energyfuels.3c02055) (abstract)
Insights into Interfacial Thermal Resistance in Bi2Te3/Graphene Composites for Thermoelectric Applications, QX Pei and JY Guo and A Suwardi and G Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 19796-19804 (2023). (DOI: 10.1021/acs.jpcc.3c04716) (abstract)
Mass dipole contribution to the isotopic Soret effect in molecular mixtures, OR Gittus and F Bresme, JOURNAL OF CHEMICAL PHYSICS, 159, 114503 (2023). (DOI: 10.1063/5.0164253) (abstract)
Mesoscopic two-point collective dynamics of glass-forming liquids, ZQ Shen and JMY Carrillo and BG Sumpter and YY Wang, JOURNAL OF CHEMICAL PHYSICS, 159, 114501 (2023). (DOI: 10.1063/5.0161866) (abstract)
Critical behavior in a chiral molecular model, PM Piaggi and R Car and FH Stillinger and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 159, 114502 (2023). (DOI: 10.1063/5.0161732) (abstract)
A machine-learning interatomic potential to understand the anisotropic fracture behavior of BaZrO3 material, ZY Wang and YH Jing and C Zhang and Y Sun and WQ Li and JQ Yang and XJ Li, SOLID STATE IONICS, 401, 116358 (2023). (DOI: 10.1016/j.ssi.2023.116358) (abstract)
Coarse-grained molecular dynamics simulations of microstructure evolution and debonding in water-based cathode electrode drying, XX Yao and YH Xiao and Z Wang and Z Zhang and WY Cai and YB Zeng and L Chen, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 321, 118154 (2023). (DOI: 10.1016/j.jmatprotec.2023.118154) (abstract)
Correlating structure-mechanics relationship of multiblock copolymers: Insights from molecular dynamics simulation, WH Huang and QH Chen and PW Duan and LQ Zhang and JX Shen and J Liu, POLYMER, 285, 126357 (2023). (DOI: 10.1016/j.polymer.2023.126357) (abstract)
Methanol oxy-combustion and supercritical water oxidation: A ReaxFF molecular dynamics study, M Monge-Palacios and E Grajales-González and SM Sarathy, ENERGY, 283, 129104 (2023). (DOI: 10.1016/j.energy.2023.129104) (abstract)
Dioctyl sodium sulfosuccinate surfactant self-assembly dependency of solvent hydrophilicity: a modelling study, M Vuorte and A Lokka and A Scacchi and M Sammalkorpi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 27250-27263 (2023). (DOI: 10.1039/d3cp02173d) (abstract)
Understanding creep suppression mechanisms in polymer nanocomposites through machine learning, ET Yang and JF Pressly and B Natarajan and R Colby and KI Winey and RA Riggleman, SOFT MATTER, 19, 7580-7590 (2023). (DOI: 10.1039/d3sm00898c) (abstract)
Plastic deformation in nanoindentation of Alx(CuCrFeNi)1_x high entropy alloy, HG Nguyen and TH Fang, JOURNAL OF ALLOYS AND COMPOUNDS, 968, 172172 (2023). (DOI: 10.1016/j.jallcom.2023.172172) (abstract)
Finite-size effects in the static structure factor S(k) and S(0) for a two-dimensional Yukawa liquid, V Zhuravlyov and J Goree and P Elvati and A Violi, PHYSICAL REVIEW E, 108, 035211 (2023). (DOI: 10.1103/PhysRevE.108.035211) (abstract)
Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains, WJ Baldwin and X Liang and J Klarbring and M Dubajic and D Angelo and C Sutton and C Caddeo and SD Stranks and A Mattoni and A Walsh and G Csányi, SMALL (2023). (DOI: 10.1002/smll.202303565) (abstract)
Molecular Signatures of Asphaltene Precipitation in a Depressurization Process, F Perez and A Striolo and JX Wang and J Patterson and R Kini, ENERGY & FUELS, 37, 14688-14698 (2023). (DOI: 10.1021/acs.energyfuels.3c02063) (abstract)
Cluster Formation in Solutions of Polyelectrolyte Rings, R Stano and J Smrek and CN Likos, ACS NANO, 17, 21369-21382 (2023). (DOI: 10.1021/acsnano.3c06083) (abstract)
High tensile strength glass fiber with different ratios of Na2O and SiO2 prepared by chemical strengthening method, CX Sun and SY Yang and LL Zhang and Y Cao and Y Qu and YL Yue and JF Kang, JOURNAL OF NON- CRYSTALLINE SOLIDS, 621, 122621 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122621) (abstract)
Development of an interatomic potential for the W-Ta system, B Sharma and YS Teh and B Sadigh and S Hamel and V Bulatov and A Samanta, COMPUTATIONAL MATERIALS SCIENCE, 230, 112486 (2023). (DOI: 10.1016/j.commatsci.2023.112486) (abstract)
Investigating percolation and clustering effects on aquivion and nafion membranes at the molecular scale, T Flottat and B Latour and F Goujon and P Hauret and P Malfreyt, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 33283-33296 (2023). (DOI: 10.1016/j.ijhydene.2023.05.086) (abstract)
Crystal plasticity model of BCC metals from large-scale MD simulations, N Bertin and R Carson and VV Bulatov and J Lind and M Nelms, ACTA MATERIALIA, 260, 119336 (2023). (DOI: 10.1016/j.actamat.2023.119336) (abstract)
Asymmetric nanoporous membranes for ethanol/water pervaporation separation and their design, TY Wang and CL Zou and LC Lin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 27244-27249 (2023). (DOI: 10.1039/d3cp02271d) (abstract)
Orientational Order in Dense Colloidal Liquids and Glasses, YM Xia and XA Yang and JC Huang and R Liu and N Xu and MC Yang and K Chen, PHYSICAL REVIEW LETTERS, 131, 128201 (2023). (DOI: 10.1103/PhysRevLett.131.128201) (abstract)
Vacancy segregation and intrinsic coordination defects at (111) twist grain boundaries in diamond, C Baruffi and C Brandl, ACTA MATERIALIA, 260, 119253 (2023). (DOI: 10.1016/j.actamat.2023.119253) (abstract)
Atomic scale investigation of notch evolution on 4H-SiC under different cutting surfaces and environments, YQ Zhou and YH Huang and JM Li and WS Lv and FL Zhu, JOURNAL OF MANUFACTURING PROCESSES, 105, 99-111 (2023). (DOI: 10.1016/j.jmapro.2023.09.014) (abstract)
Greenly growing carbon nanotubes on graphene for high-performance lithium-sulfur batteries, YC Zhou and RX Chen and Z Gao and JJ He and XD Li, MATERIALS TODAY ENERGY, 37, 101389 (2023). (DOI: 10.1016/j.mtener.2023.101389) (abstract)
Atomistic insights into the synergistic effect of nanotwins and nano- precipitates on the mechanical behavior of superalloys, LY Jiao and LL Zhu and B Gan and XB Tian and SH Yi and DF Li and LG Sun, MECHANICS OF MATERIALS, 186, 104806 (2023). (DOI: 10.1016/j.mechmat.2023.104806) (abstract)
Controlling 1D Nanostructures and Handedness by Polar Residue Chirality of Amphiphilic Peptides, H Xu and K Qi and C Zong and J Deng and P Zhou and XZ Hu and XY Ma and D Wang and MH Wang and J Zhang and SM King and SE Rogers and JR Lu and J Yang and JQ Wang, SMALL (2023). (DOI: 10.1002/smll.202304424) (abstract)
Enhanced Hydrogen Embrittlement Resistance via Cr Segregation in Nanocrystalline Fe-Cr Alloys, LS Dong and FY Wang and HH Wu and MJ Gao and PH Bai and SZ Wang and GL Wu and JH Gao and XY Zhou and XP Mao, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 36, 1925-1935 (2023). (DOI: 10.1007/s40195-023-01603-x) (abstract)
Advancing Accurate and Efficient Surface Behavior Modeling of Al Clusters with Machine Learning Potential, CT Wu and T Liu and XY Ran and YF Su and Y Lu and N Li and L Chen and ZW Wu and F Wu and DY Cao, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 19115-19126 (2023). (DOI: 10.1021/acs.jpcc.3c03229) (abstract)
Effects of fused silica surface roughness on the interfacial adsorption mechanism of contaminant, TT Wang and QS Bai and WM Guo and YH Dou and P Zhang, JOURNAL OF MATERIALS SCIENCE, 58, 14284-14298 (2023). (DOI: 10.1007/s10853-023-08909-2) (abstract)
Distinct anharmonic characteristics of phonon-driven lattice thermal conductivity and thermal expansion in bulk MoSe2 and WSe2, MK Gupta and S Kumar and R Mittal and SK Mishra and S Rols and O Delaire and A Thamizhavel and PU Sastry and SL Chaplot, JOURNAL OF MATERIALS CHEMISTRY A, 11, 21864-21873 (2023). (DOI: 10.1039/d3ta03830k) (abstract)
Assessment and Ranking of Difluoromethane (R32) and Pentafluoroethane (R125) Interatomic Potentials Using Several Thermophysical and Transport Properties Across Multiple State Points, B Agbodekhe and E Marin- Rimoldi and Y Zhang and AW Dowling and EJ Maginn, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 69, 427-444 (2023). (DOI: 10.1021/acs.jced.3c00379) (abstract)
Effect of precipitate shape and distribution on mechanical behavior of shape memory metallic glass composites by molecular dynamics method, Z Zhou and MX Zhu and YR He and JQ Wu and YJ Lin and PY Li and MJ Tan and YZ Yang and XL Fu, JOURNAL OF ALLOYS AND COMPOUNDS, 968, 172049 (2023). (DOI: 10.1016/j.jallcom.2023.172049) (abstract)
Rationalizing Na-ion solvation structure by weakening carbonate solvent coordination ability for high-voltage sodium metal batteries, Y Deng and S Feng and ZW Deng and Y Jia and XM Zhang and CHY Xu and SC Miao and M Yao and KP Wu and Y Zhang and WL Cai, JOURNAL OF ENERGY CHEMISTRY, 87, 105-113 (2023). (DOI: 10.1016/j.jechem.2023.08.007) (abstract)
Heterogeneous nucleation condensation of methane gas on the wall-A molecular dynamics study, Y Wang and ZX Wang and BB Wang and J Bian and YH Hua and WH Cai, ENERGY, 283, 129087 (2023). (DOI: 10.1016/j.energy.2023.129087) (abstract)
Carbon-based nanoadditives induced enhancement of phase change thermal properties of sugar alcohol and interfacial heat transport mechanisms, DL Feng and ZH Zhao and XX Zhang and YH Feng, COMPOSITES SCIENCE AND TECHNOLOGY, 243, 110258 (2023). (DOI: 10.1016/j.compscitech.2023.110258) (abstract)
Thermal behavior of cyclodextrin/adamantane host/guest inclusion complex in an aqueous media, S Rasouli and SM Hashemianzadeh, JOURNAL OF MOLECULAR LIQUIDS, 390, 123096 (2023). (DOI: 10.1016/j.molliq.2023.123096) (abstract)
Effect of salinity, mineralogy, and organic materials in hydrogen wetting and its implications for underground hydrogen storage (UHS), YQ Chen and V Niasar and L Ma and Q Xie, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 32839-32848 (2023). (DOI: 10.1016/j.ijhydene.2023.05.085) (abstract)
Exploring separation mechanism of graphene slit-pore for N2/CH4 in coalbed methane via DFT and MD simulations approaches, S Wei and SB Yang and X Zhang and SW Tang and D Shen and WH Xue and W Dong and YK Xia and SL Bai, DIAMOND AND RELATED MATERIALS, 139, 110404 (2023). (DOI: 10.1016/j.diamond.2023.110404) (abstract)
Simulating the isotropic Raman spectra of O-H stretching mode in liquid H2O based on a machine learning potential: the influence of vibrational couplings, HJ Shen and X Shen and ZH Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 28180-28188 (2023). (DOI: 10.1039/d3cp03035k) (abstract)
Dynamic heterogeneity of atomic transport in a body-centered cubic WTaVCr non-equiatomic high-entropy alloy, YL Li and WJ Qiang, JOURNAL OF NUCLEAR MATERIALS, 587, 154737 (2023). (DOI: 10.1016/j.jnucmat.2023.154737) (abstract)
Structural and dynamical properties of thermoplastic polyurethane/fullerene nanocomposites: a molecular dynamics simulations study, JX Shen and X Li and P Li and BQ Shentu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 27352-27363 (2023). (DOI: 10.1039/d3cp03809b) (abstract)
Tribochemical mechanisms of abrasives for SiC and sapphire substrates in nanoscale polishing, QF Luo and J Lu and F Jiang and JM Lin and ZG Tian, NANOSCALE, 15, 15675-15685 (2023). (DOI: 10.1039/d3nr02353b) (abstract)
Modeling water transport properties in carbon nanotubes: Interplay between force-field flexibility and geometrical parameters, LS Moreira and DD de Vargas and MH Köhler, PHYSICAL REVIEW E, 108, 034116 (2023). (DOI: 10.1103/PhysRevE.108.034116) (abstract)
Modeling water transport properties in carbon nanotubes: Interplay between force-field flexibility and geometrical parameters, LS Moreira and DD de Vargas and MH Koehler, PHYSICAL REVIEW E, 108 (2023). (abstract)
Hierarchical bubble size distributions in coarsening wet liquid foams, N Galvani and M Pasquet and A Mukherjee and A Requier and S Cohen-Addad and O Pitois and R Höhler and E Rio and A Salonen and DJ Durian and D Langevin, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2306551120 (2023). (DOI: 10.1073/pnas.2306551120) (abstract)
Effect of free surfaces on localized plastic deformation in single- crystal nickel containing helium bubbles and radiation-induced self- interstitial atom clusters, TY Liu and MJ Demkowicz, JOURNAL OF NUCLEAR MATERIALS, 587, 154741 (2023). (DOI: 10.1016/j.jnucmat.2023.154741) (abstract)
Interplay of Mechanochemistry and Material Processes in the Graphite to Diamond Phase Transformation, BW Hamilton and TC Germann, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 8584-8589 (2023). (DOI: 10.1021/acs.jpclett.3c01991) (abstract)
Modulating Friction by the Phase of the Vertical Vibrational Excitation at Washboard Frequency, ZY Wei and D Han and Q Wang and CD Sun and Y Tao and L Xiang and YJ Kan and Y Zhang and X Lu and YF Chen, ACS APPLIED MATERIALS & INTERFACES, 15, 45516-45525 (2023). (DOI: 10.1021/acsami.3c11347) (abstract)
Nonmonotonic Effects of Atomic Vacancy Defects on Friction, LA Zhang and WB Chen and XF Tan and JG Jiao and D Guo and JB Luo, ACS APPLIED MATERIALS & INTERFACES, 15, 45455-45464 (2023). (DOI: 10.1021/acsami.3c09257) (abstract)
Lattice distortion and re-distortion affecting irradiation tolerance in high entropy alloys, PW Wang and MF Li and B Malomo and L Yang, NANOSCALE, 15, 16447-16457 (2023). (DOI: 10.1039/d3nr03465h) (abstract)
Enhancing the interfacial thermal conductance of Si/PVDF by strengthening atomic couplings, ZC Zong and SC Deng and YJ Qin and X Wan and JH Zhan and DK Ma and N Yang, NANOSCALE, 15, 16472-16479 (2023). (DOI: 10.1039/d3nr03706a) (abstract)
Exploring model complexity in machine learned potentials for simulated properties, A Rohskopf and J Goff and D Sema and K Gordiz and NC Nguyen and A Henry and AP Thompson and MA Wood, JOURNAL OF MATERIALS RESEARCH, s43578-023-01152-0 (2023). (DOI: 10.1557/s43578-023-01152-0) (abstract)
Machine-learning surrogate model for accelerating the search of stable ternary alloys, M Minotakis and H Rossignol and M Cobelli and S Sanvito, PHYSICAL REVIEW MATERIALS, 7, 093802 (2023). (DOI: 10.1103/PhysRevMaterials.7.093802) (abstract)
A coarse-grained study on mechanical behaviors of diamond-like carbon based on machine learning, ZP Xiong and YF Yu and H Chen and LC Bai, NANOTECHNOLOGY, 34, 385702 (2023). (DOI: 10.1088/1361-6528/acde5a) (abstract)
Enhanced spall strength of single crystal aluminum by temperature rise mitigation and structural phase transition under shock pulse, YL Zhu and JN Hu and QQ Wei and J Zhang and Y Sun and GQ Luo and Q Shen, MECHANICS OF MATERIALS, 186, 104809 (2023). (DOI: 10.1016/j.mechmat.2023.104809) (abstract)
The influence of cone structure and wettability on vaporization nucleation, XJ Li and PJ Ming and GP Yu and YL Chen and ZC Tan and Y Ma, JOURNAL OF MOLECULAR LIQUIDS, 390, 123080 (2023). (DOI: 10.1016/j.molliq.2023.123080) (abstract)
Twist-Dependent Anisotropic Thermal Conductivity in Homogeneous MoS2 Stacks, WW Jiang and T Liang and JB Xu and WE Ouyang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 217, 124662 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124662) (abstract)
Exploring the impact of cooling rates and pressure on fragility and structural transformations in iron monatomic metallic glasses: Insights from molecular dynamics simulations, S Assouli and H Jabraoui and T El Hafi and O Bajjou and A Kotri and M Mazroui and Y Lachtioui, JOURNAL OF NON-CRYSTALLINE SOLIDS, 621, 122623 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122623) (abstract)
Aggregation behavior and structural properties of Ti3Al nanoparticles, TH Gao and LL Liu and LX Li and Z Zhang and Z Tian and YC Liang and YK Peng, MRS COMMUNICATIONS (2023). (DOI: 10.1557/s43579-023-00472-w) (abstract)
Unraveling bilayer interfacial features and their effects in polar polymer nanocomposites, XH Li and S He and YD Jiang and J Wang and Y Yu and XF Liu and F Zhu and YM Xie and YY Li and C Ma and ZH Shen and BW Li and Y Shen and X Zhang and SJ Zhang and CW Nan, NATURE COMMUNICATIONS, 14, 5707 (2023). (DOI: 10.1038/s41467-023-41479-0) (abstract)
Fracture behavior and energy efficiency of silica under a tensile load using molecular dynamics, C Zhang and YT Pan and YK Bi and XJ Cao, ENGINEERING FRACTURE MECHANICS, 292, 109627 (2023). (DOI: 10.1016/j.engfracmech.2023.109627) (abstract)
Atomistic simulation on the nano-scale oxidation of Fe-Cr alloy surfaces and the diffusion behavior of oxygen, XY Yang and S Xu and LS Liu and ZH Chen and JL Liu, CHEMICAL PHYSICS LETTERS, 831, 140833 (2023). (DOI: 10.1016/j.cplett.2023.140833) (abstract)
Interaction of (a) prismatic screw dislocations with the a-6 interface side face in a-6 Ti alloys, A Rida and SI Rao and JA El-Awady, ACTA MATERIALIA, 260, 119337 (2023). (DOI: 10.1016/j.actamat.2023.119337) (abstract)
Effects of carbon nanotube on the nucleation and growth of CO2 hydrate: Insights from the molecular dynamics simulations, N Liu and JL Huang and HQ Zhu and L Yang, JOURNAL OF MOLECULAR LIQUIDS, 390, 123021 (2023). (DOI: 10.1016/j.molliq.2023.123021) (abstract)
Bending behavior of the cysteinyl bolaamphiphile nanobelt assembly induced by the anisotropic disulfide bond formation, C Lee and Y Kim and M Kim and H Yoo and E Sim and SY Lee, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 127, 438-445 (2023). (DOI: 10.1016/j.jiec.2023.07.027) (abstract)
Oscillating electric field assisted nano-incised graphene kirigami for ultrahigh-performance water desalination membrane, Y Gao and ZX Yu and WQ Chen and GZ Li and SN Li and YM Liu, DESALINATION, 567, 116983 (2023). (DOI: 10.1016/j.desal.2023.116983) (abstract)
Thermal mass transport mechanism of an adatom on a crystalline surface, A Roux and N Combe, PHYSICAL REVIEW B, 108, 115410 (2023). (DOI: 10.1103/PhysRevB.108.115410) (abstract)
Molecular dynamics simulation of cathode crater formation in the cathode spot of vacuum arcs, HN Yang and SH Shen and RY Xu and MY Zhou and J Yan and ZD Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 375203 (2023). (DOI: 10.1088/1361-6463/acdadf) (abstract)
Revisiting the stable structures of gold clusters: Au n (n=16-25) by artificial neural network potential, YB Guo and X Wu and J Fu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 375302 (2023). (DOI: 10.1088/1361-6463/acd792) (abstract)
Effect of shock-induced plastic deformation on mesoscale criticality of 1,3,5-trinitro-1,3,5-triazinane (RDX), BH Lee and JP Larentzos and JK Brennan and A Strachan, JOURNAL OF APPLIED PHYSICS, 134, 105901 (2023). (DOI: 10.1063/5.0163358) (abstract)
Evolution of the microstructure of amorphous polyethylene under friction-induced plastic flows: A reactive molecular investigation, T Zheng and JX Gu and Y Zhang and HC Zhang, JOURNAL OF CHEMICAL PHYSICS, 159, 104309 (2023). (DOI: 10.1063/5.0167051) (abstract)
Elucidating the water-anatase TiO2(101) interface structure using infrared signatures and molecular dynamics, CR O'Connor and MFC Andrade and A Selloni and GA Kimmel, JOURNAL OF CHEMICAL PHYSICS, 159, 104707 (2023). (DOI: 10.1063/5.0161895) (abstract)
Harvesting Energy from Changes in Relative Humidity Using Nanoscale Water Capillary Bridges, BZ Tang and SV Buldyrev and LM Xu and N Giovambattista, LANGMUIR, 39, 13449-13458 (2023). (DOI: 10.1021/acs.langmuir.3c01051) (abstract)
Detailed studies of the processes in low energy H irradiation of Li and Li-compound surfaces, PS Krstic and ET Ostrowski and S Dwivedi and S Abe and A Maan and ACT van Duin and BE Koel, JOURNAL OF APPLIED PHYSICS, 134, 100902 (2023). (DOI: 10.1063/5.0149502) (abstract)
Chemical inhomogeneity-induced profuse nanotwinning and phase transformation in AuCu nanowires, CP Yang and BZ Zhang and LB Fu and ZX Wang and J Teng and RW Shao and ZQ Wu and XX Chang and J Ding and LH Wang and XD Han, NATURE COMMUNICATIONS, 14, 5705 (2023). (DOI: 10.1038/s41467-023-41485-2) (abstract)
Shared metadata for data-centric materials science, LM Ghiringhelli and C Baldauf and T Bereau and S Brockhauser and C Carbogno and J Chamanara and S Cozzini and S Curtarolo and C Draxl and S Dwaraknath and A Fekete and J Kermode and CT Koch and M Kühbach and AN Ladines and P Lambrix and MO Himmer and SV Levchenko and M Oliveira and A Michalchuk and RE Miller and B Onat and P Pavone and G Pizzi and B Regler and GM Rignanese and J Schaarschmidt and M Scheidgen and A Schneidewind and T Sheveleva and CX Su and D Usvyat and O Valsson and C Wöll and M Scheffler, SCIENTIFIC DATA, 10, 626 (2023). (DOI: 10.1038/s41597-023-02501-8) (abstract)
Computational mesoscale framework for biological clustering and fractal aggregation, E Zohravi and N Moreno and M Ellero, SOFT MATTER, 19, 7399-7411 (2023). (DOI: 10.1039/d3sm01090b) (abstract)
A comparative study of the correlation between the structure and the dynamics for systems interacting via attractive and repulsive potentials, M Sharma and MK Nandi and SM Bhattacharyya, JOURNAL OF CHEMICAL PHYSICS, 159, 104502 (2023). (DOI: 10.1063/5.0165417) (abstract)
Revisiting the pseudo-supercritical path method: An improved formulation for the alchemical calculation of solid-liquid coexistence, GB Correa and Y Zhang and CRA Abreu and FW Tavares and EJ Maginn, JOURNAL OF CHEMICAL PHYSICS, 159, 104105 (2023). (DOI: 10.1063/5.0163564) (abstract)
Atomistic simulations of calcium aluminosilicate interfaced with liquid water, F Vukovic and NA Garcia and S Perera and M Turchi and MP Andersson and M Solvang and P Raiteri and TR Walsh, JOURNAL OF CHEMICAL PHYSICS, 159, 104704 (2023). (DOI: 10.1063/5.0164817) (abstract)
Multi-scale analysis of thermal conductivity of graphene foam/PDMS composites, S Khosravani and MH Sadr and E Carrera and A Pagani and R Masia, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2023). (DOI: 10.1080/15376494.2023.2257976) (abstract)
Velocity effect in swift heavy ion irradiation: how the low- and high- energy track formation thresholds meet, RA Rymzhanov and N Medvedev and AE Volkov, JOURNAL OF MATERIALS SCIENCE, 58, 14072-14079 (2023). (DOI: 10.1007/s10853-023-08898-2) (abstract)
Coarse-Grained Molecular Dynamics Simulations of Dynamic Bond Elastomers Using Interbead Potentials for Entropy- and Enthalpy-Driven Mechanisms in Their Dynamics and Mechanical Properties, Y Yasuda and S Nakagawa and H Houjou and N Yoshie and H Morita, MACROMOLECULES, 56, 7432-7444 (2023). (DOI: 10.1021/acs.macromol.3c00221) (abstract)
Influence of Temperature-Guided SAM Growth on Wetting and Its Mass Transfer Models, P Chowdhury and A Jha and D Bhandary, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8208-8215 (2023). (DOI: 10.1021/acs.jpcb.3c04173) (abstract)
Unraveling Tribochemistry and Self-Lubrication Mechanism of Polytetrafluoroethylene by Reactive Coarse-Grained Molecular Dynamics Simulations, Q Xu and X Tang and J Zhang and YZ Hu and TB Ma, ACS APPLIED MATERIALS & INTERFACES, 15, 45506-45515 (2023). (DOI: 10.1021/acsami.3c10784) (abstract)
Thermal conductivity of Fe-bearing bridgmanite and post-perovskite: Implications for the heat flux from the core, D Wang and ZQ Wu and X Deng, EARTH AND PLANETARY SCIENCE LETTERS, 621, 118368 (2023). (DOI: 10.1016/j.epsl.2023.118368) (abstract)
Dynamic deformation behaviors and mechanisms of CoCrFeNi high-entropy alloys, TQ Cao and Q Zhang and L Wang and L Wang and Y Xiao and JH Yao and HY Liu and Y Ren and J Liang and YF Xue and XY Li, ACTA MATERIALIA, 260, 119343 (2023). (DOI: 10.1016/j.actamat.2023.119343) (abstract)
Surface reaction, water diffusion and mechanical properties of hydrated nanoporous calcium aluminosilicate gel structures, TS Mahadevan and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 621, 122604 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122604) (abstract)
Does freezing induce self-assembly of polymers? A molecular dynamics study, M Bhendale and A Indra and JK Singh, SOFT MATTER, 19, 7570-7579 (2023). (DOI: 10.1039/d3sm00892d) (abstract)
DFT and ab initio molecular dynamics simulation study of the infrared spectrum of the protic ionic liquid 2-hydroxyethylammonium formate, VH Paschoal and MCC Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 26475-26485 (2023). (DOI: 10.1039/d3cp02914j) (abstract)
Molecular dynamics simulations of ultrasonic vibration-assisted grinding of polycrystalline iron: Nanoscale plastic deformation mechanism and microstructural evolution, WW Huang and JY Tang and WH Zhou and J Wen and M Yi, APPLIED SURFACE SCIENCE, 640, 158440 (2023). (DOI: 10.1016/j.apsusc.2023.158440) (abstract)
Amorphous alumina oxide coating to improve dimensional stability and efficiency of silicon energy storage anodes: Molecular dynamics simulation, M Barzegar and M Aghaie-Khafri, SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS, 60, 103427 (2023). (DOI: 10.1016/j.seta.2023.103427) (abstract)
Simulations of self- and Xe diffusivity in uranium mononitride including chemistry and irradiation effects, MWD Cooper and J Rizk and C Matthews and V Kocevski and GT Craven and T Gibson and DA Andersson, JOURNAL OF NUCLEAR MATERIALS, 587, 154685 (2023). (DOI: 10.1016/j.jnucmat.2023.154685) (abstract)
Structure search method for atomic clusters based on the dividing rectangles algorithm, K Kanayama and A Seko and K Toyoura, PHYSICAL REVIEW E, 108, 035303 (2023). (DOI: 10.1103/PhysRevE.108.035303) (abstract)
Formation of multilayer structure in metallic glass nanospheres, YY Zhu and H Wang and LK Wu and M Li, MRS BULLETIN (2023). (DOI: 10.1557/s43577-023-00566-9) (abstract)
Identifying a machine-learning structural descriptor linked to the creep behavior of Kob-Andersen glasses, MY Wu and LR Pestana, FRONTIERS IN MATERIALS, 10, 1272355 (2023). (DOI: 10.3389/fmats.2023.1272355) (abstract)
Influence of Core Type and Shell Thickness on Avian-Inspired Structural Colors Produced from Melanin Nanoparticle Assemblies, S Singla and ZP Yang and A Patil and H Guo and B Vanthournout and KZ Htut and MD Shawkey and M Tsige and A Dhinojwala, ACS APPLIED MATERIALS & INTERFACES, 15, 45229-45238 (2023). (DOI: 10.1021/acsami.3c08152) (abstract)
Chemical Modifications on Cellulose Nanocrystals for Composites: Surface Chemistry to Tailored Compatibility and Mechanical Enhancement, N Wang and ZK Li and G Zhu and ZC Yu and RY Qin and J Zhou and N Lin, MACROMOLECULES, 56, 7505-7519 (2023). (DOI: 10.1021/acs.macromol.3c00933) (abstract)
Interface Parallel Ionic Conformation Enhances the Nanoflow of Ionic Liquids Confined in the Silica Nanochannel, JY Qin and YL Wang and F Huo and HY He, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 15648-15655 (2023). (DOI: 10.1021/acs.iecr.3c02117) (abstract)
Hybrid ceramic nanofiltration membranes prepared by impregnation and solid-state grafting of organo-phosphonic acids, N Kyriakou and E Boorsma and GJ Aardema and GR van Eck and M Drobek and S de Beer and A Nijmeijer and L Winnubst and MA Pizzoccaro-Zilamy, JOURNAL OF MEMBRANE SCIENCE, 687, 122041 (2023). (DOI: 10.1016/j.memsci.2023.122041) (abstract)
Synergistic theoretical and experimental study on the ion dynamics of bis(trifluoromethanesulfonyl)imide-based alkali metal salts for solid polymer electrolytes, BA Fortuin and J Otegi and JML del Amo and SR Peña and L Meabe and H Manzano and M Martíinez-Ibañez and J Carrasco, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 25038-25054 (2023). (DOI: 10.1039/d3cp02989a) (abstract)
Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys, J Yang and KBS Kumar and M Todorova and J Neugebauer, PHYSICAL REVIEW MATERIALS, 7, 095802 (2023). (DOI: 10.1103/PhysRevMaterials.7.095802) (abstract)
A Set of Moment Tensor Potentials for Zirconium with Increasing Complexity, Y Luo and JA Meziere and GD Samolyuk and GLW Hart and MR Daymond and LK Béland, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023). (DOI: 10.1021/acs.jctc.3c00488) (abstract)
Molecular dynamics simulation of water droplets interacting on a conical surface, Y Hong and D Liu and W Chen, MRS COMMUNICATIONS (2023). (DOI: 10.1557/s43579-023-00466-8) (abstract)
Anisotropic Interlayer Force Field for Two-Dimensional Hydrogenated Carbon Materials and Their Heterostructures, QH Liang and WW Jiang and YL Liu and WE Ouyang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 18641-18651 (2023). (DOI: 10.1021/acs.jpcc.3c03275) (abstract)
Evolution of residual stress and interface coherency and their impact on deformation mechanisms in Al/Ti multilayers, WB Wang and S Izadi and H Mraied and C Deng and WJ Cai, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08908-3) (abstract)
Force Field Parameters for Ammonium Perchlorate Validated Using Surface Energies and Applied to Interactions with Polymer Binder, IC Yeh and GM Tow, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 18598-18608 (2023). (DOI: 10.1021/acs.jpcc.3c02811) (abstract)
Rogue nanowaves: A route to film rupture, JE Sprittles and JB Liu and DA Lockerby and T Grafke, PHYSICAL REVIEW FLUIDS, 8, L092001 (2023). (DOI: 10.1103/PhysRevFluids.8.L092001) (abstract)
Controlled mechanical failure in glasses via designed spatial inhomogeneity, V Vaibhav and J Horbach and P Chaudhuri, PHYSICAL REVIEW MATERIALS, 7, 095601 (2023). (DOI: 10.1103/PhysRevMaterials.7.095601) (abstract)
Structural evolution of vacancy clusters in a-iron: A kinetic activation-relaxation technique study, MM Rahman and F El-Mellouhi and N Mousseau, PHYSICAL REVIEW MATERIALS, 7, 093602 (2023). (DOI: 10.1103/PhysRevMaterials.7.093602) (abstract)
Structural evolution of vacancy clusters in α-iron: A kinetic activation-relaxation technique study, MM Rahman and F El-Mellouhi and N Mousseau, PHYSICAL REVIEW MATERIALS, 7 (2023). (abstract)
Modelling of thermal behaviour in niobium during electron beam welding, V Jain and K Das and A Chaudhuri and M Manna and S Pal and M Ghosh, MATERIALS TODAY COMMUNICATIONS, 37, 107020 (2023). (DOI: 10.1016/j.mtcomm.2023.107020) (abstract)
MD simulation of primary radiation damage in fcc multi-principal element alloys: Effect of compositional undulation, YP Deng and HJ Li and HX Zong and XD Ding and J Sun, JOURNAL OF NUCLEAR MATERIALS, 587, 154724 (2023). (DOI: 10.1016/j.jnucmat.2023.154724) (abstract)
The role of surface wettability on the growth of vapour bubbles, P Sullivan and D Dockar and R Enright and MK Borg and R Pillai, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 217, 124657 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124657) (abstract)
Effect of an oxide layer on high velocity impact of tantalum particles characterized using molecular dynamics, SG Bierschenk and MF Becker and D Kovar, APPLIED SURFACE SCIENCE, 640, 158394 (2023). (DOI: 10.1016/j.apsusc.2023.158394) (abstract)
Modeling the relationship between mechanical yield stress and material geometry using convolutional neural networks, F Najafi and HA Sveinsson and C Dreierstad and HEB Glad and A Malthe-Sorenssen, APPLIED PHYSICS LETTERS, 123, 111601 (2023). (DOI: 10.1063/5.0160338) (abstract)
Atomistic simulation of carbide formation in ferrite, RJ Slooter and MHF Sluiter and WGT Kranendonk and C Bos, COMPUTATIONAL MATERIALS SCIENCE, 230, 112455 (2023). (DOI: 10.1016/j.commatsci.2023.112455) (abstract)
The validity of the continuum modeling limit in a single pore flows to the molecular scale, J Al Hossain and B Kim, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 24919-24929 (2023). (DOI: 10.1039/d3cp02488a) (abstract)
Heat flux concentrators based on nanoscale phononic metastructures, J Zhang and HC Zhang and WF Li and G Zhang, NANOSCALE ADVANCES, 5, 5641-5648 (2023). (DOI: 10.1039/d3na00494e) (abstract)
Creep-fatigue behavior of nickel-based single crystal superalloy with different orientations: Experimental characterization and multi-scale simulation, Q Yin and JD Wang and ZX Wen and QY Shi and YD Lian and ZF Yue, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 886, 145667 (2023). (DOI: 10.1016/j.msea.2023.145667) (abstract)
Probing the Effect of Cuttings Particle Size on the Friction and Wear Mechanism at the Casing Friction Interface: A Molecular Dynamics Study, XH Zhu and XW Wang and YH Liu and YY Luo and H Zhang, LANGMUIR, 39, 13386-13398 (2023). (DOI: 10.1021/acs.langmuir.3c02088) (abstract)
Organic cross-linking decreases the thermal conductivity of calcium silicate hydrates, A Moshiri and A Morshedifard and D Stefaniuk and S El Awad and T Phatak and KJ Krzywinski and DF Rodrigues and MJA Qomi and KJ Krakowiak, CEMENT AND CONCRETE RESEARCH, 174, 107324 (2023). (DOI: 10.1016/j.cemconres.2023.107324) (abstract)
Molecular dynamics simulation study of thermomechanical properties and hydrogen bonding structures of two-component polyurethanes, IC Yeh and AJ Hsieh, JOURNAL OF POLYMER SCIENCE, 61, 3095-3104 (2023). (DOI: 10.1002/pol.20230347) (abstract)
Effects of Thermal Cycling and Porosity on Phase Transformation of Porous Nanocrystalline NiTi Shape Memory Alloy: An Atomistic Simulation, BF Liu and YY Wang and WP Wu, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202301019) (abstract)
A Nanoconfined Water-Ion Coordination Network for Flexible Energy- Dissipation Devices, Y Gao and MZ Li and C Zhan and HZ Zhang and MT Yin and WY Lu and BX Xu, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202303759) (abstract)
Scratch-resistant behavior of NbC/Nb nanolaminates: insights from molecular dynamics atomistic simulations, MM Uddin and I Salehinia, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08867-9) (abstract)
Theoretical and Experimental Study on the Formation Mechanisms of TiAl: Using the Method of Molecular Dynamics Simulation and SPS Method, F Malekpour and S Aghili and M Panjepour and M Meratian and J Alizadeh, JOM, 75, 4894-4909 (2023). (DOI: 10.1007/s11837-023-06095-9) (abstract)
Atomistic study of liquid fragility and spatial heterogeneity of glassy solids in model binary alloys, M Wakeda and T Ichitsubo, NPG ASIA MATERIALS, 15, 46 (2023). (DOI: 10.1038/s41427-023-00493-w) (abstract)
Heat transfer mechanism in graphene reinforced PEEK nanocomposites, DY Li and T Li and ZB Mao and YH Zhang and B Wang, RSC ADVANCES, 13, 27599-27607 (2023). (DOI: 10.1039/d3ra05202h) (abstract)
Atomic-Level and Surface Structure of Calcium Silicate Hydrate Nanofoils, Z Casar and AK Mohamed and P Bowen and K Scrivener, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 18652-18661 (2023). (DOI: 10.1021/acs.jpcc.3c03350) (abstract)
Molecular dynamics simulation of hollow and porous amorphous silicon nanowires coated with amorphous aluminum oxide, M Barzegar and M Aghaie-Khafri, ELECTROCHIMICA ACTA, 468, 143155 (2023). (DOI: 10.1016/j.electacta.2023.143155) (abstract)
Exploring the elastic properties and fracture patterns of Me-graphene monolayers and nanotubes through reactive molecular dynamics simulations, ML Jr Pereira and JM De Sousa and WHS Brandao and DS Galvao and AF Fonseca and LAR Junior, CHEMICAL PHYSICS LETTERS, 830, 140812 (2023). (DOI: 10.1016/j.cplett.2023.140812) (abstract)
Dimension-dependent mechanical features of Au-nanocrystalline nanofilms, LJ Ma and LA Du and S Wang and Q Wang and SF Xue and HX Zhu and Q Liu, NANO RESEARCH, 16, 13400-13408 (2023). (DOI: 10.1007/s12274-023-6091-2) (abstract)
Nanoscale ductile fracture and associated atomistic mechanisms in a body-centered cubic refractory metal, Y Lu and YC Chen and YP Zeng and Y Zhang and DL Kong and XQ Li and T Zhu and XY Li and SC Mao and Z Zhang and LH Wang and XD Han, NATURE COMMUNICATIONS, 14, 5540 (2023). (DOI: 10.1038/s41467-023-41090-3) (abstract)
Carbon-doped metal oxide interfacial nanofilms for ultrafast and precise separation of molecules, B Sengupta and QB Dong and R Khadka and DK Behera and RZ Yang and J Liu and J Jiang and P Keblinski and G Belfort and M Yu, SCIENCE, 381, 1098-1104 (2023). (DOI: 10.1126/science.adh2404) (abstract)
Deposition freezing, pore condensation freezing and adsorption: three processes, one description?, M Lbadaoui-Darvas and A Laaksonen and A Nenes, ATMOSPHERIC CHEMISTRY AND PHYSICS, 23, 10057-10074 (2023). (DOI: 10.5194/acp-23-10057-2023) (abstract)
Beyond the Conventional Paradigm of Radial (Normal) Stretching of Tethered Chains. Do Theories of Micellization in Solutions of Block Copolymers Need to Be Revised?, VS Kravchenko and IV Portnov and II Potemkin, MACROMOLECULES, 56, 7626-7635 (2023). (DOI: 10.1021/acs.macromol.3c01019) (abstract)
Accurate Calculation of Solvation Properties of Lithium Ions in Nonaqueous Solutions, DL Vigil and MJ Stevens and AL Frischknecht, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8002-8008 (2023). (DOI: 10.1021/acs.jpcb.3c05591) (abstract)
Mechanical Slowing Down of Network-Forming Phase Separation of Polymer Solutions, JX Yuan and M Tateno and H Tanaka, ACS NANO, 17, 18025-18036 (2023). (DOI: 10.1021/acsnano.3c04657) (abstract)
Interface interaction between SiO2 and magnetite under high temperature: particle migration and inhibition mechanism, YZ Wang and JL Zhang and Q Cheng and HQ Jiang and ZJ Liu and YB Tan, JOURNAL OF IRON AND STEEL RESEARCH INTERNATIONAL (2023). (DOI: 10.1007/s42243-023-01078-1) (abstract)
Molecular insights into fluid-solid interfacial tensions in water plus gas plus solid systems at various temperatures and pressures, YF Yang and JY Wan and XY Shang and SY Sun, JOURNAL OF CHEMICAL PHYSICS, 159, 094701 (2023). (DOI: 10.1063/5.0157957) (abstract)
ChecMatE: A workflow package to automatically generate machine learning potentials and phase diagrams for semiconductor alloys, YX Guo and YB Zhuang and JL Shi and J Cheng, JOURNAL OF CHEMICAL PHYSICS, 159, 094801 (2023). (DOI: 10.1063/5.0166858) (abstract)
Neural network predicts ion concentration profiles under nanoconfinement, ZL Cao and YY Wang and C Lorsung and AB Farimani, JOURNAL OF CHEMICAL PHYSICS, 159, 094702 (2023). (DOI: 10.1063/5.0147119) (abstract)
Graphite rapidly forms via annihilation of screw dislocations, JW Martin and JL Fogg and GR Francas and KJ Putman and EP Turner and I Suarez-Martinez and NA Marks, CARBON, 215, 118386 (2023). (DOI: 10.1016/j.carbon.2023.118386) (abstract)
Interfacial engineering for enhanced mechanical performance: High- entropy alloy/graphene nanocomposites, YR Shi and WT Ye and DP Hua and Q Zhou and ZB Huang and YX Liu and S Li and T Guo and YN Chen and SJ Eder and HF Wang, MATERIALS TODAY PHYSICS, 38, 101220 (2023). (DOI: 10.1016/j.mtphys.2023.101220) (abstract)
Entropic stress of grafted polymer chains in shear flow, J Mees and TC O'Connor and L Pastewka, JOURNAL OF CHEMICAL PHYSICS, 159, 094902 (2023). (DOI: 10.1063/5.0158245) (abstract)
Thermocapillary convection in a laser-heated Ni melt pool: A molecular dynamics study, O Politano and F Baras, JOURNAL OF APPLIED PHYSICS, 134, 095301 (2023). (DOI: 10.1063/5.0167061) (abstract)
Modified embedded atom method interatomic potentials for the Fe-Al, Fe- Cu, Fe-Nb, Fe-W, and Co-Nb binary alloys, M Muralles and JT Oh and Z Chen, COMPUTATIONAL MATERIALS SCIENCE, 230, 112488 (2023). (DOI: 10.1016/j.commatsci.2023.112488) (abstract)
Unraveling the pressure-viscosity behavior and shear thinning in glycerol using atomic scale molecular dynamics simulations, VF Naeini and M Björling and JA Larsson and R Larsson, JOURNAL OF MOLECULAR LIQUIDS, 390, 122990 (2023). (DOI: 10.1016/j.molliq.2023.122990) (abstract)
Fast and accurate calculation on CO2/CH4 competitive adsorption in shale nanopores: From molecular kinetic theory to machine learning model, MC Huang and H Yu and HY Xu and HL Zhang and XY Hong and HA Wu, CHEMICAL ENGINEERING JOURNAL, 474, 145562 (2023). (DOI: 10.1016/j.cej.2023.145562) (abstract)
Controlling factor for fracture resistance and ionic conduction in glassy lithium borophosphate electrolytes, T Du and ZM Chen and H Liu and Q Zhang and M Bauchy and YZ Yue and MM Smedskjaer, MATERIALS TODAY ENERGY, 37, 101390 (2023). (DOI: 10.1016/j.mtener.2023.101390) (abstract)
Deciphering the Atomistic Mechanism of Si(111)-7 x 7 Surface Reconstruction Using a Machine-Learning Force Field, YD Shen and SI Morozov and K Luo and Q An and WA III Goddard, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 20511-20520 (2023). (DOI: 10.1021/jacs.3c06540) (abstract)
Microscopic insight into the shaping of MOFs and its impact on CO2 capture performance, S Naskar and D Fan and A Ghoufi and G Maurin, CHEMICAL SCIENCE, 14, 10435-10445 (2023). (DOI: 10.1039/d3sc04218a) (abstract)
The short-range ordering and atomic segregation in various phases of high-entropy alloy during the solidification process, B Zhu and D Zhao and YH Niu and ZQ Zhang and HW Zhao, MATERIALS & DESIGN, 234, 112290 (2023). (DOI: 10.1016/j.matdes.2023.112290) (abstract)
Structural transformations in Cu, Ag, and Au metal nanoclusters, M Settem and C Roncaglia and R Ferrando and A Giacomello, JOURNAL OF CHEMICAL PHYSICS, 159, 094303 (2023). (DOI: 10.1063/5.0159257) (abstract)
Viscosity of Flexible and Semiflexible Ring Melts: Molecular Origins and Flow-Induced Segregation, R Datta and F Berressem and F Schmid and A Nikoubashman and P Virnau, MACROMOLECULES, 56, 7247-7255 (2023). (DOI: 10.1021/acs.macromol.3c01046) (abstract)
Dynamical coarse-grained models of molecular liquids and their ideal and non-ideal mixtures, M Tripathy and V Klippenstein and NFA Van der Vegt, JOURNAL OF CHEMICAL PHYSICS, 159, 094904 (2023). (DOI: 10.1063/5.0163097) (abstract)
Designing phosphazene-derivative electrolyte matrices to enable high- voltage lithium metal batteries for extreme working conditions, YF Meng and D Zhou and RL Liu and Y Tian and YF Gao and Y Wang and B Sun and FY Kang and M Armand and BH Li and GX Wang and D Aurbach, NATURE ENERGY, 8, 1023-1033 (2023). (DOI: 10.1038/s41560-023-01339-z) (abstract)
Visualizing interfacial collective reaction behaviour of Li-S batteries, SY Zhou and J Shi and SG Liu and G Li and F Pei and YH Chen and JX Deng and QZ Zheng and JY Li and C Zhao and I Hwang and CJ Sun and YZ Liu and Y Deng and L Huang and Y Qiao and GL Xu and JF Chen and K Amine and SG Sun and HG Liao, NATURE, 621, 75-+ (2023). (DOI: 10.1038/s41586-023-06326-8) (abstract)
Molecular dynamics predictions of viscosity for organophosphorus liquids, EV Ivanova and GY Gor, AICHE JOURNAL (2023). (DOI: 10.1002/aic.18235) (abstract)
Unveiling the Interactions between Water Molecule Clusters and Conical Structures via Molecular Dynamics Simulations, YY Yang and D Liu and QY Wang and A Mahmood and MJ Lin, LANGMUIR, 39, 13028-13037 (2023). (DOI: 10.1021/acs.langmuir.3c01228) (abstract)
The Back Door to the Surface Hydrated Electron, J Mato and SY Willow and JC Werhahn and SS Xantheas, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 8221-8226 (2023). (DOI: 10.1021/acs.jpclett.3c01479) (abstract)
Friction Properties of Crystalline Cellulose Sliding on Chromium under Water Lubrication Based on Molecular Dynamics Simulations, PW Fan and LY Geng and ZL Wang and KX Jiang and WJ Fang and YQ Zhang, LANGMUIR, 39, 13050-13057 (2023). (DOI: 10.1021/acs.langmuir.3c01352) (abstract)
Liquid-Liquid Phase Separation of Aqueous Ionic Liquids in Covalent Organic Frameworks for Thermal Switchable Proton Conductivity, WH Yao and YK Chen and TM Fang and XM Liu and X Zhao and SQ Gao and ZY Li and HY Wang and JJ Wang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 8165-8174 (2023). (DOI: 10.1021/acs.jpclett.3c02069) (abstract)
Understanding the influences of different associated gas impurities and the kinetic modelling of biogas hydrate formation at the molecular scale, S Sinehbaghizadeh and A Saptoro and S Amjad-Iranagh and AH Mohammadi, ENERGY, 282, 128893 (2023). (DOI: 10.1016/j.energy.2023.128893) (abstract)
Anisotropic mechanical properties and deformation mechanisms of nanotwinned Ni and Ni alloys with extremely fine twin boundary spacings, FH Duan and Q Li and ZL Shen and ZH Jiang and WB Liu and Y Yan and J Pan and LG Sun and J Lu, ACTA MATERIALIA, 260, 119311 (2023). (DOI: 10.1016/j.actamat.2023.119311) (abstract)
Role of extrinsic and intrinsic toughening mechanisms in graphene nanosheets reinforced magnesium matrix layered composites, HL Shi and XJ Wang and YY Xiang and CL Zhang and XJ Li and C Xu and XS Hu and WM Gan, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 885, 145619 (2023). (DOI: 10.1016/j.msea.2023.145619) (abstract)
Angular dependent potential for Al-Zr binary system to study the initial heterogeneous nucleation behavior of liquid Al on L12-Al3Zr, TX Yang and XJ Han and W Li and XH Chen and P Liu, COMPUTATIONAL MATERIALS SCIENCE, 230, 112480 (2023). (DOI: 10.1016/j.commatsci.2023.112480) (abstract)
Structure and energetics of hydrogen bonding networks in dilute HOD/H2O solutions confined in silica nanopores, AG Ilgen and HS Senanayake and WH Thompson and JA Greathouse, ENVIRONMENTAL SCIENCE- NANO, 10, 3025-3038 (2023). (DOI: 10.1039/d3en00291h) (abstract)
Aligned carbon-doping to modulate thermal and electrical conductivity of boron carbon nitride grown from chemical vapor deposition, PR Galligan and YX Xu and TW Tang and HW Liu and M Tamtaji and YG Zhou and ZT Luo, CARBON, 215, 118397 (2023). (DOI: 10.1016/j.carbon.2023.118397) (abstract)
Chemical short-range order dependence of micromechanical behavior in CoCrNi medium-entropy alloy studied by atomic simulations, YX Liu and HF Zhang and YL Yang and LF Sun and XL Zhao and HL Yan and YF Shen and N Jia, JOURNAL OF ALLOYS AND COMPOUNDS, 968, 172002 (2023). (DOI: 10.1016/j.jallcom.2023.172002) (abstract)
Dislocation generation in diamond under extreme loading, AC Li and BY Li and RE Rudd and MA Meyers, MATTER, 6 (2023). (DOI: 10.1016/j.matt.2023.06.044) (abstract)
Regulating interfacial reaction through electrolyte chemistry enables gradient interphase for low-temperature zinc metal batteries, W Wang and S Chen and XL Liao and R Huang and FM Wang and JL Chen and YX Wang and F Wang and H Wang, NATURE COMMUNICATIONS, 14, 5443 (2023). (DOI: 10.1038/s41467-023-41276-9) (abstract)
Numerical Estimation of Elastic Constants of Hydroxyapatite at Finite Temperatures: A Comparisons of Different Force Fields, A Roy and PK Patra and B Bhattacharya, INTERNATIONAL JOURNAL OF STRUCTURAL STABILITY AND DYNAMICS, 2440001 (2023). (DOI: 10.1142/S0219455424400017) (abstract)
Molecular dynamics simulations of displacement damage in SiGe alloys induced by single and binary primary knock-on atoms under different temperatures, T Xing and SH Liu and X Wang and MA Adekoya and C Wang and HD Li and FJ Meng and XZ Du and YF Sun and SJ Zhu and W Chen and K Li and XH Zheng, RADIATION EFFECTS AND DEFECTS IN SOLIDS (2023). (DOI: 10.1080/10420150.2023.2253483) (abstract)
Effects of Interfacial Molecular Structures on Pressure-Driven Brine Flow in Silica Mesopores, L Duan and MS Zhang and YL Nan and ZH Jin, LANGMUIR, 39, 13019-13027 (2023). (DOI: 10.1021/acs.langmuir.3c01200) (abstract)
Near-Wall Cavitation Effect: A Molecular Dynamics Study, DW Zhang and J Guan and MZ Li and SX Chen and SZ Tang and XL Ha and JB Song, LANGMUIR, 39, 12975-12986 (2023). (DOI: 10.1021/acs.langmuir.3c00755) (abstract)
Molecular dynamics simulation of surfactant induced wettability alteration of shale reservoirs, DB Kong and XL Meng and JD Zhu and WN Zhou, FRONTIERS IN ENERGY RESEARCH, 11, 1272132 (2023). (DOI: 10.3389/fenrg.2023.1272132) (abstract)
Molecular Dynamics Simulation of the Influence of Temperature and Salt on the Dynamic Hydration Layer in a Model Polyzwitterionic Polymer PAEDAPS, JA Clark and VM Prabhu and JF Douglas, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 8185-8198 (2023). (DOI: 10.1021/acs.jpcb.3c03654) (abstract)
Efficient Hi-C inversion facilitates chromatin folding mechanism discovery and structure prediction, G Schuette and XQ Ding and B Zhang, BIOPHYSICAL JOURNAL, 122, 3425-3438 (2023). (DOI: 10.1016/j.bpj.2023.07.017) (abstract)
Combining electrochemical, molecular simulation and operando techniques to investigate the stability of electrodes and organic electrolytes used in EDLCs, R Venancio and R Vicentini and CMJ Pinzón and DA Correa and AN Miranda and AC Queiroz and FT Degasperi and LJA Siqueira and LM Da Silva and H Zanin, ENERGY STORAGE MATERIALS, 62, 102943 (2023). (DOI: 10.1016/j.ensm.2023.102943) (abstract)
Emergent ionic conduction in aliovalently-doped fast ion conductors, B Bandi and A Chatterjee, JOURNAL OF MATERIALS CHEMISTRY A, 11, 22760-22768 (2023). (DOI: 10.1039/d3ta03896c) (abstract)
Molecular conformations of dumbbell-shaped polymers in good solvent, K Haydukivska and V Blavatska and J Paturej, PHYSICAL REVIEW E, 108, 034502 (2023). (DOI: 10.1103/PhysRevE.108.034502) (abstract)
A computational view on nanomaterial intrinsic and extrinsic features for nanosafety and sustainability, G Mancardi and A Mikolajczyk and VK Annapoorani and A Bahl and K Blekos and J Burkf and YA Çetin and K Chairetakis and S Dutta and L Escorihuela and K Jagiello and A Singhal and R van der Pol and MA Bañaresi and NV Buchete and M Calatayudj and VI Dumit and D Gardini and N Jeliazkoval and A Haase and E Marcoulaki and B Martorell and T Puzyn and GJA Sevink and FC Simeone and K Tämm and E Chiavazzo, MATERIALS TODAY, 67, 344-370 (2023). (DOI: 10.1016/j.mattod.2023.05.029) (abstract)
Translocation of an active polymer into a two dimensional circular nano-container, A Rezaie-Dereshgi and H Khalilian and J Sarabadani, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 355101 (2023). (DOI: 10.1088/1361-648X/acd673) (abstract)
Influence of Chain Stiffness on the Segmental Dynamics and Mechanical Properties of Cross-Linked Polymers, XR Zheng and WJ Nie and YF Guo and JF Douglas and WJ Xia, MACROMOLECULES, 56, 7636-7650 (2023). (DOI: 10.1021/acs.macromol.3c01077) (abstract)
Defect-induced ordering and disordering in metallic glasses, AS Makarov and RA Konchakov and J Qiao and AN Vasiliev and NP Kobelev and VA Khonik, INTERMETALLICS, 163, 108041 (2023). (DOI: 10.1016/j.intermet.2023.108041) (abstract)
The diffusion characteristics of POSS under electric field and non- uniform temperature field in natural ester insulating oil, Y Zhang and ZY Huang and FP Wang and Q Wang, JOURNAL OF MOLECULAR LIQUIDS, 390, 122915 (2023). (DOI: 10.1016/j.molliq.2023.122915) (abstract)
Multiscale modeling of particle-induced damage in AA7075 aluminum sheet at large plastic strains, A Sarmah and MK Jain and S Asqardoust and P Mohammadpour, INTERNATIONAL JOURNAL OF PLASTICITY, 169, 103741 (2023). (DOI: 10.1016/j.ijplas.2023.103741) (abstract)
Magnetic Colloidal Currents Guided on Self-Assembled Colloidal Tracks, J Martín-Roca and F Ortega and C Valeriani and RG Rubio and F Martínez- Pedrero, ADVANCED FUNCTIONAL MATERIALS (2023). (DOI: 10.1002/adfm.202306541) (abstract)
Shale oil redistribution-induced flow regime transition in nanopores, H Sun and TH Li and Z Li and DY Fan and L Zhang and YF Yang and K Zhang and JJ Zhong and J Yao, ENERGY, 282, 128553 (2023). (DOI: 10.1016/j.energy.2023.128553) (abstract)
Atomistic analysis of temperature-dependent dislocation dynamics in Ni3Al-based intermetallic alloys, M Wakeda and T Osada and T Ohmura, MATERIALS TODAY COMMUNICATIONS, 37, 106987 (2023). (DOI: 10.1016/j.mtcomm.2023.106987) (abstract)
Viewpoint: Can symmetric tilt grain boundaries represent polycrystals?, M Wagih and CA Schuh, SCRIPTA MATERIALIA, 237, 115716 (2023). (DOI: 10.1016/j.scriptamat.2023.115716) (abstract)
Molecular dynamics study on the uniaxial tensile behavior of mono-layer MoTe2 film defected by mirror twin boundary, YF Shao and R Cao and YL Liu, COMPUTATIONAL MATERIALS SCIENCE, 230, 112481 (2023). (DOI: 10.1016/j.commatsci.2023.112481) (abstract)
Quantifying the solute-induced additional repulsive force between two partials of pure screw dislocations, YM Qi and TW He and ML Feng and DK Chen, MECHANICS OF MATERIALS, 186, 104783 (2023). (DOI: 10.1016/j.mechmat.2023.104783) (abstract)
Ultra-fast interpretable machine-learning potentials, SR Xie and M Rupp and RG Hennig, NPJ COMPUTATIONAL MATERIALS, 9, 162 (2023). (DOI: 10.1038/s41524-023-01092-7) (abstract)
Exceeding the hydrogen gravimetric capacity targets in cubic bundles of Li doped carbon nanotubes, N Erruboyana and G Zollo, CARBON, 215, 118388 (2023). (DOI: 10.1016/j.carbon.2023.118388) (abstract)
Molecular Mechanisms of Self-mated Hydrogel Friction, J Mees and R Simic and TC O'Connor and ND Spencer and L Pastewka, TRIBOLOGY LETTERS, 71, 74 (2023). (DOI: 10.1007/s11249-023-01746-z) (abstract)
Interfacial Friction Evolution in an Oil-Based Drilling Fluid Environment: An Atomic Understanding from ReaxFF Simulations, XH Zhu and YY Luo and YH Liu and XW Wang and H Zhang and YH Jiang, TRIBOLOGY LETTERS, 71, 76 (2023). (DOI: 10.1007/s11249-023-01748-x) (abstract)
Molecular Dynamics Investigation on Micro-Friction Behavior of Cylinder Liner-Piston Ring Assembly, TY Li and J Wu and C Ge and LJ Wang and Y Yu and X Ma and ZH Qiao and HG Tang, TRIBOLOGY LETTERS, 71, 78 (2023). (DOI: 10.1007/s11249-023-01749-w) (abstract)
Roadmap on measurement technologies for next generation structural health monitoring systems, S Laflamme and F Ubertini and A Di Matteo and A Pirrotta and M Perry and YG Fu and J Li and H Wang and T Hoang and B Glisic and LJ Bond and M Pereira and YN Shu and KJ Loh and Y Wang and SQ Ding and XY Wang and X Yu and BG Han and Y Goldfeld and D Ryu and R Napolitano and F Moreu and G Giardina and P Milillo, MEASUREMENT SCIENCE AND TECHNOLOGY, 34, 093001 (2023). (DOI: 10.1088/1361-6501/acd135) (abstract)
Structure and thermodynamics of liquid ruthenium and ruthenium-based alloys from ab initio and classical molecular dynamics with embedded atom model potentials, A Ayadim and L Levrel and S Amokrane, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 065001 (2023). (DOI: 10.1088/1361-651X/acda50) (abstract)
Atomic simulation of the effect of supersonic fine particle bombardment process parameters on the mechanical properties of polycrystalline ? -TiAl alloy, ZL Yu and H Cao and BC Zhou and JH Liu and RC Feng and JQ Wang and WL Yang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 065003 (2023). (DOI: 10.1088/1361-651X/acddff) (abstract)
Unexpected Nonmonotonic Dependence of Phononic Friction on Biaxial Strain Between MoS2 Layers, Y Dong and YS Ding and ZY Rui and WB Hui and FM Lian, TRIBOLOGY LETTERS, 71, 80 (2023). (DOI: 10.1007/s11249-023-01752-1) (abstract)
Artificial neural network potentials for mechanics and fracture dynamics of two-dimensional crystals *, GS Jung and H Myung and S Irle, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 4, 035001 (2023). (DOI: 10.1088/2632-2153/accd45) (abstract)
Elastic anisotropy and its temperature dependence for cubic crystals revealed by molecular dynamics simulations, HJ Mei and FF Wang and JF Li and LT Kong, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 065013 (2023). (DOI: 10.1088/1361-651X/ace541) (abstract)
Efficient generation of stable linear machine-learning force fields with uncertainty-aware active learning, V Briganti and A Lunghi, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 4, 035005 (2023). (DOI: 10.1088/2632-2153/ace418) (abstract)
Cyclic-polymer grafted colloids in spherical confinement: insights for interphase chromosome organization, J Paturej and A Erbas, PHYSICAL BIOLOGY, 20, 056004 (2023). (DOI: 10.1088/1478-3975/ace750) (abstract)
Insights of the Ultralow Wear and Low Friction of Carbon Fiber Reinforced PTFE in Inert Trace Moisture Environment, P Johansson and R Elo and VF Naeini and P Marklund and M Björling and YJ Shi, TRIBOLOGY LETTERS, 71, 100 (2023). (DOI: 10.1007/s11249-023-01770-z) (abstract)
Diffusion-Driven Frictional Aging in Silicon Carbide, EM Nordhagen and HA Sveinsson and A Malthe-Sorenssen, TRIBOLOGY LETTERS, 71, 95 (2023). (DOI: 10.1007/s11249-023-01762-z) (abstract)
Atomic simulation for the effect of nano-cutting parameters on the 3D surface morphology of polycrystalline ?-TiAl alloy, ZT Guo and H Cao and R Fu and ZL Yu and BC Zhou and HY Li and JH Liu and RC Feng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 065017 (2023). (DOI: 10.1088/1361-651X/acea3c) (abstract)
Roadmap on electronic structure codes in the exascale era, V Gavini and S Baroni and V Blum and DR Bowler and A Buccheri and JR Chelikowsky and S Das and W Dawson and P Delugas and M Dogan and C Draxl and G Galli and L Genovese and P Giannozzi and M Giantomassi and X Gonze and M Govoni and F Gygi and A Gulans and JM Herbert and S Kokott and TD Kühne and KH Liou and T Miyazaki and P Motamarri and A Nakata and JE Pask and C Plessl and LE Ratcliff and RM Richard and M Rossi and R Schade and M Scheffler and O Schütt and P Suryanarayana and M Torrent and L Truflandier and TL Windus and QM Xu and VWZ Yu and D Perez, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 063301 (2023). (DOI: 10.1088/1361-651X/acdf06) (abstract)
Defect formation mechanisms in metal nanowire under cyclic loading: a molecular dynamics study, A Kubo and E Kawai and T Sumigawa and H Shima and Y Umeno, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 065020 (2023). (DOI: 10.1088/1361-651X/acea3b) (abstract)
Interfacial Thermal Transport of Carbon Nanotube on the Substrate, J Chen and BY Hu and ZL Wang, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 44, 136 (2023). (DOI: 10.1007/s10765-023-03244-9) (abstract)
Microscopic thermal characteristics of parallelly arranged nanowires in a liquid: the role of interface thermal resistance, solid-like liquid layer, and the restricted phonon transport, C Somarathna and N Samaraweera and S Jayasekara and K Perera, PHYSICA SCRIPTA, 98, 095405 (2023). (DOI: 10.1088/1402-4896/ace860) (abstract)
Effect of Frenkel pairs on the tensile and shock compression strength of multi-elemental alloys, SK Singh and A Parashar, PHYSICA SCRIPTA, 98, 095939 (2023). (DOI: 10.1088/1402-4896/aceec2) (abstract)
A novel coarse-grained modeling and simulation for the microstructure evolution of ferrofluids, PH Zhao and TX Du and YX Zeng and ZW Pan and N Ma and JM Zhao and XF Dong, SMART MATERIALS AND STRUCTURES, 32, 095034 (2023). (DOI: 10.1088/1361-665X/acef80) (abstract)
Dynamic magnetic properties of magnetosomes, PJ Camp, SMART MATERIALS AND STRUCTURES, 32, 095030 (2023). (DOI: 10.1088/1361-665X/aceed8) (abstract)
Penetration resistance of graphene oxide/epoxy resin coating-A molecular dynamics investigation, X Li and ZC Zhang and YJ Wang, JOURNAL OF MOLECULAR MODELING, 29, 283 (2023). (DOI: 10.1007/s00894-023-05691-5) (abstract)
Reactive molecular dynamics simulations on the decomposition process of 1,3,5-trinitro-1,3,5-triazine crystal under high temperatures and pressure, ZJ Sun and H Li and WH Zhu, JOURNAL OF MOLECULAR MODELING, 29, 292 (2023). (DOI: 10.1007/s00894-023-05656-8) (abstract)
Nanoscale friction behavior and deformation during copper chemical mechanical polishing process, TTB Ngo and VT Nguyen and TH Fang, JOURNAL OF MOLECULAR MODELING, 29, 293 (2023). (DOI: 10.1007/s00894-023-05699-x) (abstract)
Giant Atomic Swirl in Graphene Bilayers with Biaxial Heterostrain, F Mesple and NR Walet and GT de Laissardiere and F Guinea and D Dosenovic and H Okuno and C Paillet and A Michon and C Chapelier and VT Renard, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202306312) (abstract)
Molecular dynamics simulation-based study of single-crystal 3C-SiC nano-indentation with water film, ZZ Ou and WL Wu and HF Dai, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 658 (2023). (DOI: 10.1007/s00339-023-06929-y) (abstract)
The computational study of crack growth process in defected polymethyl methacrylate/hydroxyapatite composite beam: peridynamic simulation, S Akhlaghi-Fard and KH Safari and MM Mashhadi and MM Kheirikhah, PHYSICA SCRIPTA, 98, 095959 (2023). (DOI: 10.1088/1402-4896/acf080) (abstract)
Estimating Gibbs free energies via isobaric-isothermal flows, P Wirnsberger and B Ibarz and G Papamakarios, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 4, 035039 (2023). (DOI: 10.1088/2632-2153/acefa8) (abstract)
Phonon Focusing Effect in an Atomic Level Triangular Structure, JH Jiang and S Lu and J Chen, CHINESE PHYSICS LETTERS, 40, 096301 (2023). (DOI: 10.1088/0256-307X/40/9/096301) (abstract)
Molecular Dynamics Simulation of Polyacrylamide Adsorption on Calcite, KY Hue and JH Lew and MMM Thant and OK Matar and PF Luckham and EA Mueller, MOLECULES, 28, 6367 (2023). (DOI: 10.3390/molecules28176367) (abstract)
Development of the reactive force field and silicon dry/wet oxidation process modeling, J Noaki and S Numazawa and J Jeon and S Kochi, NPJ COMPUTATIONAL MATERIALS, 9, 161 (2023). (DOI: 10.1038/s41524-023-01112-6) (abstract)
Study of In-Plane and Interlayer Interactions During Aluminum Fluoride Intercalation in Graphite: Implications for the Development of Rechargeable Batteries, SJ Rodríguez and AE Candia and I Stankovic and MCGP Passeggi and GD Ruano, ACS APPLIED NANO MATERIALS, 6, 16977-16985 (2023). (DOI: 10.1021/acsanm.3c03120) (abstract)
Water-Aluminum Interaction as Driving Force of Linde Type A Aluminophosphate Hydration, A Hubman and J Volavsek and T Urbic and NZ Logar and F Merzel, NANOMATERIALS, 13, 2387 (2023). (DOI: 10.3390/nano13172387) (abstract)
Effect of solute atom gradient segregation structure and twin spacing on mechanical properties of nanotwin Cu-Ag alloy, QY Tang and F Zhang and YR Zhi and FT Li and DY Wang and L Yang, JOURNAL OF NANOPARTICLE RESEARCH, 25, 192 (2023). (DOI: 10.1007/s11051-023-05842-y) (abstract)
Unraveling Anisotropy in Crystalline Orientation under Shock-Induced Dynamic Responses in High-Entropy Alloy Co25Ni25Fe25Al7.5Cu17.5 , YC Wu and JL Shao, NANOMATERIALS, 13, 2446 (2023). (DOI: 10.3390/nano13172446) (abstract)
A Molecular Dynamics Study on the Dislocation-Precipitate Interaction in a Nickel Based Superalloy during the Tensile Deformation, CF Wan and LG Sun and HL Qin and ZN Bi and DF Li, MATERIALS, 16, 6140 (2023). (DOI: 10.3390/ma16186140) (abstract)
Interactive molecular dynamics in virtual reality for modelling materials and catalysts, J Crossley-Lewis and J Dunn and C Buda and GJ Sunley and AM Elena and IT Todorov and CW Yong and DR Glowacki and AJ Mulholland and NL Allan, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 125, 108606 (2023). (DOI: 10.1016/j.jmgm.2023.108606) (abstract)
An artificial neural network potential for uranium metal at low pressures, MS Hao and PF Guan, CHINESE PHYSICS B, 32, 098401 (2023). (DOI: 10.1088/1674-1056/acd8a4) (abstract)
Order-Disorder Phase Transition and Ionic Conductivity in a Li2B12H12 Solid Electrolyte, AP Maltsev and IV Chepkasov and AR Oganov, ACS APPLIED MATERIALS & INTERFACES, 15, 42511-42519 (2023). (DOI: 10.1021/acsami.3c07242) (abstract)
Enhancing ion transport in nanofluidic systems through counter-charged nanochannels, L Zhou and DC Shi and SJ Lin and YG Zhou and ZG Li, PHYSICS OF FLUIDS, 35, 092001 (2023). (DOI: 10.1063/5.0167203) (abstract)
Effect of stepped Si (001) substrate on Cu thin film growth, M Lablali and H Mes-adi and A Eddiai and M Mazroui, SURFACE TOPOGRAPHY-METROLOGY AND PROPERTIES, 11, 035020 (2023). (DOI: 10.1088/2051-672X/acfb9b) (abstract)
Molecular Simulations of the Gas Diffusion through the Two-Dimensional Graphyne Membrane, DL Jin and T Zhang and M Guo and NH Wu and J Zhong, SEPARATIONS, 10, 499 (2023). (DOI: 10.3390/separations10090499) (abstract)
Nanoindentation Study of Calcium-Silicate-Hydrate Gel via Molecular Dynamics Simulations, H Yin and XF Wang and HF Qin and SJ Wang and K Cai, NANOMATERIALS, 13, 2578 (2023). (DOI: 10.3390/nano13182578) (abstract)
Molecular Dynamics Study of Crystallization Behavior in the Solid State of Zr-Cu Amorphous Alloys, S Cao and GY Liu and JK Huang and XQ Yu and YM Luo and D Fan, METALS, 13, 1571 (2023). (DOI: 10.3390/met13091571) (abstract)
High-throughput screening of amorphous polymers with high intrinsic thermal conductivity via automated physical feature engineering, X Huang and SL Ma and YW Wu and CY Wan and CY Zhao and H Wang and SH Ju, JOURNAL OF MATERIALS CHEMISTRY A, 11, 20539-20548 (2023). (DOI: 10.1039/d3ta03370h) (abstract)
An Updated Review on Developing Small Molecule Kinase Inhibitors Using Computer-Aided Drug Design Approaches, LW Li and ST Liu and B Wang and F Liu and S Xu and PR Li and Y Chen, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 13953 (2023). (DOI: 10.3390/ijms241813953) (abstract)
Assessment of the Interatomic Potentials of Beryllium for Mechanical Properties, CZ Yang and B Wu and WM Deng and SZ Li and JF Jin and Q Peng, CRYSTALS, 13, 1330 (2023). (DOI: 10.3390/cryst13091330) (abstract)
Understanding continuous wave laser-induced chemical reactions at micro- and nano-diamond-glass interface under infrared excitation, P Zemojtel and A Olejniczak and R Tomala and B Cichy and L Radosinski and AFD Maia and O Bezkrovnyi and W Strek, MATERIALS RESEARCH EXPRESS, 10, 095601 (2023). (DOI: 10.1088/2053-1591/acf8af) (abstract)
Self-Assembly of Lipid Molecules under Shear Flows: A Dissipative Particle Dynamics Simulation Study, H Zhang and F Pan and SB Li, BIOMOLECULES, 13, 1359 (2023). (DOI: 10.3390/biom13091359) (abstract)
Adhesion Performance of Rubber Modified Asphalt in Chip Seal: A Molecular Dynamic Study, M Wu and ZP You and DZ Jin, MATERIALS, 16, 6324 (2023). (DOI: 10.3390/ma16186324) (abstract)
Atomic-Level Description of Chemical, Topological, and Surface Morphology Aspects of Oxide Film Grown on Polycrystalline Aluminum during Thermal Oxidation-Reactive Molecular Dynamics Simulations, ME Trybula and A Zydek and PA Korzhvayi and J Wojewoda-Budka, CRYSTALS, 13, 1376 (2023). (DOI: 10.3390/cryst13091376) (abstract)
Size effect on transverse free vibrations of ultrafine nanothreads, ZQ Zheng and H Li and Z Su and N Ding and X Xu and HF Zhan and LF Wang, CHINESE PHYSICS B, 32, 096202 (2023). (DOI: 10.1088/1674-1056/ace037) (abstract)
Tailoring flake size and chemistry to improve impact resistance of graphene oxide thin films, HL White and A Giuntoli and M Fermen-Coker and S Keten, CARBON, 215, 118382 (2023). (DOI: 10.1016/j.carbon.2023.118382) (abstract)
Kinetics of grain boundary migration in nanosized Al polycrystals, GB Bizana and LA Barrales-Mora, ACTA MATERIALIA, 206, 119261 (2023). (DOI: 10.1016/j.actamat.2023.119261) (abstract)
CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?, CR Ma and F Pietrucci and W Andreoni, MOLECULES, 28, 6447 (2023). (DOI: 10.3390/molecules28186447) (abstract)
Xe Recovery from Nuclear Power Plants Off-Gas Streams: Molecular Simulations of Gas Permeation through DD3R Zeolite Membrane, BJ Bashmmakh and XY Wang and CJ Jameson and S Murad, MEMBRANES, 13, 768 (2023). (DOI: 10.3390/membranes13090768) (abstract)
Atomic-Scale Understanding on the Tribological Behavior of Amorphous Carbon Films under Different Contact Pressures and Surface Textured Shapes, Z Chen and NZ Du and XW Li and XB Wei and JQ Ding and SQ Lu and SJ Du and CA Feng and K Chen and DK Zhang and KR Lee, MATERIALS, 16, 6108 (2023). (DOI: 10.3390/ma16186108) (abstract)
Molecular force mechanism of hydrodynamics in clay nanopores, SJ Wei and YC Li and P Shen and YM Chen, JOURNAL OF ZHEJIANG UNIVERSITY-SCIENCE A, 24, 817-827 (2023). (DOI: 10.1631/jzus.A2200427) (abstract)
Fatigue Behavior of Cu-Zr Metallic Glasses under Cyclic Loading, NV Priezjev, METALS, 13, 1606 (2023). (DOI: 10.3390/met13091606) (abstract)
Molecular Dynamics Simulation of Tensile Deformation Behavior of Monocrystalline Ni and Its Alloys with Different Stacking Fault Energies, JJ Chen and YT Ding and YJ Ma and YB Gao and XM Wang, RARE METAL MATERIALS AND ENGINEERING, 52, 3198-3209 (2023). (abstract)
Molecular Insight into the Occurrence Characteristics of Deep Oil with Associated Gas Methane and the Displacement Resistance in Water Flooding in Nano-Pore Throat, LX Zhou and WM Wang and YG Yan and CE Zhao and JH Zhong and YQ Liu, PROCESSES, 11, 2529 (2023). (DOI: 10.3390/pr11092529) (abstract)
Multi-scale Friction Simulation and Experimental Verification of Carbon Nanotube-Reinforced PTFE Composites, C Liang and CG Shuai and X Yang and X Wang, TRIBOLOGY LETTERS, 71, 87 (2023). (DOI: 10.1007/s11249-023-01761-0) (abstract)
Controlling polymorph selection during nucleation by tuning the structure of metallic melts, Q Zhang and JJ Li and ZJ Wang and JC Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 25480-25491 (2023). (DOI: 10.1039/d3cp02837b) (abstract)
Reactant-induced dynamics of lithium imide surfaces during the ammonia decomposition process, MY Yang and U Raucci and M Parrinello, NATURE CATALYSIS, 6, 829-836 (2023). (DOI: 10.1038/s41929-023-01006-2) (abstract)
A Molecular Dynamics Simulation to Shed Light on the Mechanical Alloying of an Al-Zr Alloy Induced by Severe Plastic Deformation, AY Morkina and RI Babicheva and EA Korznikova and NA Enikeev and K Edalati and SV Dmitriev, METALS, 13, 1595 (2023). (DOI: 10.3390/met13091595) (abstract)
Atomistic insight into the shock-induced bubble collapse in water, S Rawat and N Mitra, PHYSICS OF FLUIDS, 35, 097114 (2023). (DOI: 10.1063/5.0158192) (abstract)
Dynamics of molecular collisions in air and its mean free path, DG Tsalikis and VG Mavrantzas and SE Pratsinis, PHYSICS OF FLUIDS, 35, 097131 (2023). (DOI: 10.1063/5.0166283) (abstract)
Numerical and experimental investigations for stripping mechanism of polyacrylate resin-based paint with a pulsed laser, HC Zhao and Q Zhang and GZ Ma and YL Qiao and HD Wang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 647 (2023). (DOI: 10.1007/s00339-023-06890-w) (abstract)
Atomistic analysis of the phase transformation and wear regimes of textured Wurtzite-SiC hexagonality using molecular dynamics simulation, TT Do and TH Fang, TRIBOLOGY INTERNATIONAL, 188, 108907 (2023). (DOI: 10.1016/j.triboint.2023.108907) (abstract)
Molecular modelling of graphene nanoribbons on the effect of porosity and oxidation on the mechanical and thermal properties, CS Ezquerro and M Laspalas and JMG Aznar and SC Ariza and A Chiminelli, JOURNAL OF MATERIALS SCIENCE, 58, 13295-13316 (2023). (DOI: 10.1007/s10853-023-08810-y) (abstract)
Atomistic Simulation of Self-Diffusion and Diffusion of Со along
Symmetric Tilt Grain Boundaries
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Atomistic Simulation of Plastic Deformations in Hydrogen-Saturated Two- Phase Al/θ' Bicrystals, PA Bezborodova and VS Krasnikov and AE Mayer, PHYSICS OF METALS AND METALLOGRAPHY, 124, 857-869 (2023). (DOI: 10.1134/S0031918X23601580) (abstract)
Computer Simulation of a Biphasic Catalytic Process in the Presence of Polymer Microgels, RA Gumerov and MV Anakhov and II Potemkin, DOKLADY PHYSICAL CHEMISTRY, 512, 141-147 (2023). (DOI: 10.1134/S0012501623600225) (abstract)
Theoretical Study of Formation of Hydrates from High-Concentration Metastable Solution of Carbon Dioxide in Water at Various Gas Concentrations, KV Gets and RK Zhdanov and YY Bozhko and OS Subbotin and VR Belosludov, JOURNAL OF ENGINEERING THERMOPHYSICS, 32, 502-507 (2023). (DOI: 10.1134/S1810232823030074) (abstract)
Role of crystallographic orientation in material behaviour under nanoindentation: Molecular Dynamics study, A Kurgan and L Madej, MATERIALS SCIENCE-POLAND, 41, 18-26 (2023). (DOI: 10.2478/msp-2023-0032) (abstract)
Shock-induced melting and crystallization in titanium irradiated by ultrashort laser pulse, V Zhakhovsky and Y Kolobov and S Ashitkov and N Inogamov and I Nelasov and S Manokhin and V Khokhlov and D Ilnitsky and Y Petrov and A Ovchinnikov and O Chefonov and D Sitnikov, PHYSICS OF FLUIDS, 35, 096104 (2023). (DOI: 10.1063/5.0165622) (abstract)
Unveiling phonon frequency-dependent mechanism of heat transport across stacking fault in silicon carbide, F Wang and YD Sun and Y Zou and B Xu and BQ Fu, CHINESE PHYSICS B, 32, 096301 (2023). (DOI: 10.1088/1674-1056/acdfc0) (abstract)
Unravelling densification during sintering by multiscale modelling of grain motion, M Seiz and H Hierl and B Nestler, JOURNAL OF MATERIALS SCIENCE, 58, 14051-14071 (2023). (DOI: 10.1007/s10853-023-08859-9) (abstract)
Topological defects and anisotropic development during pre- graphitization, GR Francas and JW Martin and I Suarez-Martinez and NA Marks, CARBON, 213, 118251 (2023). (DOI: 10.1016/j.carbon.2023.118251) (abstract)
Polycomb proteins translate histone methylation to chromatin folding, L Lizana and N Nahali and YB Schwartz, JOURNAL OF BIOLOGICAL CHEMISTRY, 299, 105080 (2023). (DOI: 10.1016/j.jbc.2023.105080) (abstract)
Analysis of the vibrational characteristics of diamane nanosheet based on the Kirchhoff plate model and atomistic simulations, ZQ Zheng and FY Deng and Z Su and HF Zhan and LF Wang, DISCOVER NANO, 18, 108 (2023). (DOI: 10.1186/s11671-023-03887-5) (abstract)
Goldilocks Energy Minimum: Peptide-Based Reversible Aggregation and Biosensing, W Yim and M Retout and AA Chen and CX Ling and L Amer and ZC Jin and YC Chang and S Chavez and K Barrios and B Lam and Z Li and JJ Zhou and LY Shi and TA Pascal and JV Jokerst, ACS APPLIED MATERIALS & INTERFACES, 15, 42293-42303 (2023). (DOI: 10.1021/acsami.3c09627) (abstract)
Flow behavior and crystallization of supercritical carbon dioxide in nanochannels: Insights from molecular dynamics simulations, Z Liu and H Chen and ZJ Lu and SW Yin and LC Bai, JOURNAL OF CO2 UTILIZATION, 75, 102576 (2023). (DOI: 10.1016/j.jcou.2023.102576) (abstract)
Molecular dynamic simulation of the influence of layer charge characteristics on the anisotropic elastic properties of hydrated montmorillonites, XY Wang and TC Han and LY Fu, CHEMICAL PHYSICS, 575, 112058 (2023). (DOI: 10.1016/j.chemphys.2023.112058) (abstract)
Spin-lattice-dynamics analysis of magnetic properties of iron under compression, G dos Santos and R Meyer and D Tramontina and EM Bringa and HM Urbassek, SCIENTIFIC REPORTS, 13, 14282 (2023). (DOI: 10.1038/s41598-023-41499-2) (abstract)
Prediction of the surface chemistry of calcium aluminosilicate glasses, SM Ramsheh and M Turchi and S Perera and AM Schade and DV Okhrimenko and SLS Stipp and M Solvang and TR Walsh and MP Andersson, JOURNAL OF NON-CRYSTALLINE SOLIDS, 620, 122597 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122597) (abstract)
Micromechanics of cleavage fracture and the associated tongue formation in ferritic steel, RK Barik and S Biswal and KK Bhandari and A Ghosh and D Chakrabarti, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 885, 145616 (2023). (DOI: 10.1016/j.msea.2023.145616) (abstract)
Understanding the boron rejection of cation intercalated multilayered graphene oxide (GO) membrane in reverse osmosis (RO) process: A molecular dynamics study, PR Reddy and A Kumar and KA Reddy, JOURNAL OF MOLECULAR LIQUIDS, 389, 122817 (2023). (DOI: 10.1016/j.molliq.2023.122817) (abstract)
Self-ion irradiation of high purity iron: Unveiling plasticity mechanisms through nanoindentation experiments and large-scale atomistic simulations, K Mulewska and FJ Dominguez-Gutierrez and D Kalita and J Byggmaestar and GY Wei and W Chrominski and S Papanikolaou and MJ Alava and L Kurpaska and J Jagielski, JOURNAL OF NUCLEAR MATERIALS, 586, 154690 (2023). (DOI: 10.1016/j.jnucmat.2023.154690) (abstract)
Molecular dynamic simulations of Ti-6Al and Fe-12Cr alloys for their heat transfer and oxygen transport behaviors, RC Sun and GB Mi and X Huang and N Sui, MODERN PHYSICS LETTERS B, 2350263 (2023). (DOI: 10.1142/S0217984923502639) (abstract)
Defect properties of a body-centered cubic equiatomic TiVZrTa high- entropy alloy from atomistic simulations, YL Li and WJ Qiang, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 345701 (2023). (DOI: 10.1088/1361-648X/acd62d) (abstract)
Structural Dynamics Descriptors for Metal Halide Perovskites, X Liang and J Klarbring and WJ Baldwin and ZZ Li and G Csányi and A Walsh, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 19141-19151 (2023). (DOI: 10.1021/acs.jpcc.3c03377) (abstract)
Strengthening mechanism and plasticity deformation of crystalline/amorphous Cu3Fe/Fe3Cu nanolayered composite, C Yang and YC Liang and LL Zhou and Z Tian and Q Chen and YF Mo, PHYSICA B-CONDENSED MATTER, 668, 415269 (2023). (DOI: 10.1016/j.physb.2023.415269) (abstract)
An experimental and molecular dynamics study on the formation of low- energy grain boundaries induced by grain rotation during rapid solidification, NJ Wang and YX Zhang and Y Wang and F Fang and TM Wu and L Chen and J Kang and GD Wang and G Yuan, MATERIALS LETTERS, 352, 135116 (2023). (DOI: 10.1016/j.matlet.2023.135116) (abstract)
Nanoscale Investigation of Bubble Nucleation and Boiling on Random Rough Surfaces, Q Cao and ZR Li and Z Cui, LANGMUIR, 39, 12754-12761 (2023). (DOI: 10.1021/acs.langmuir.3c01483) (abstract)
Structure of the Hexadecane Rotator Phase: Combination of X-ray Spectra and Molecular Dynamics Simulation, SA Burrows and EE Lin and D Cholakova and S Richardson and SK Smoukov, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 7772-7784 (2023). (DOI: 10.1021/acs.jpcb.3c02027) (abstract)
An approach using molecular dynamics to connect biomaterials with solar systems to increase the amount of renewable energy: Application in built environments, Huhemandula and WH Ji and YH Tao, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 156, 467-474 (2023). (DOI: 10.1016/j.enganabound.2023.08.029) (abstract)
Diffusion and incidence of helium on tungsten surface, JL Wang and JM Guo and BL He and DP Liu and XD Pan and XC Li and GN Luo, JOURNAL OF NUCLEAR MATERIALS, 586, 154689 (2023). (DOI: 10.1016/j.jnucmat.2023.154689) (abstract)
Simulated surface diffusion in nanoporous gold and its dependence on surface curvature, CM Winkeljohn and S Shahriar and E Seker and JK Mason, COMPUTATIONAL MATERIALS SCIENCE, 230, 112430 (2023). (DOI: 10.1016/j.commatsci.2023.112430) (abstract)
Strengthening mechanism of Ni-Cu nanotwins with void under different tensile directions based on Molecular Dynamics simulation, YC Liu and YC Liang and LL Zhou and TH Gao and Q Chen and ZA Tian, PHYSICA B-CONDENSED MATTER, 668, 415259 (2023). (DOI: 10.1016/j.physb.2023.415259) (abstract)
Excellent impact resistance of multilayer metallic glass films subjected to micro-ballistic impact by overcoming dynamic size effects, YJ Cheng and JL Dong and YD Shen and FC Li and Q An and MQ Jiang and YH Liu and CG Huang and WA Goddard and XQ Wu, EXTREME MECHANICS LETTERS, 63, 102067 (2023). (DOI: 10.1016/j.eml.2023.102067) (abstract)
Atom-centered machine-learning force field package, L Li and RA Ciufo and JY Lee and C Zhou and B Lin and JY Cho and N Katyal and G Henkelman, COMPUTER PHYSICS COMMUNICATIONS, 292, 108883 (2023). (DOI: 10.1016/j.cpc.2023.108883) (abstract)
Understanding the sources of mercury release from coal: A combined experimental and molecular simulation study, J Wu and WQ Xie and JQ Tan and LF Liu, JOURNAL OF HAZARDOUS MATERIALS, 460, 132429 (2023). (DOI: 10.1016/j.jhazmat.2023.132429) (abstract)
Resonance with surface waves induces forbidden velocity bands in dislocation glide, T Duong and MJ Demkowicz, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 180, 105422 (2023). (DOI: 10.1016/j.jmps.2023.105422) (abstract)
Thermal conductivity of fivefold twinned silicon-germanium heteronanowires, ZY Zhou and JC Zeng and ZX Song and YW Lin and Q Shi and YC Hao and YQ Fu and ZS Zhang and JY Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 25368-25376 (2023). (DOI: 10.1039/d3cp02926c) (abstract)
Investigation of Mechanical Properties of Quartz and Illite in Shale Using Molecular Dynamics Simulation, S Liang and MY Gao and S Sun and YK Liu and WX Li and JK Wang and JM Wang and CF Yin, NATURAL RESOURCES RESEARCH, 32, 2945-2963 (2023). (DOI: 10.1007/s11053-023-10251-y) (abstract)
Suppressed Size Effect in Nanopillars with Hierarchical Microstructures Enabled by Nanoscale Additive Manufacturing, WX Zhang and Z Li and RQ Dang and TT Tran and RA Gallivan and HJ Gao and JR Greer, NANO LETTERS, 23, 8162-8170 (2023). (DOI: 10.1021/acs.nanolett.3c02309) (abstract)
Effect of Flexibility in Molecular Simulations of Carbon Dioxide Adsorption and Diffusion in a Cuprous Triazolate Framework, T Baucom and S Budhathoki and JA Steckel, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 17524-17531 (2023). (DOI: 10.1021/acs.jpcc.3c03012) (abstract)
Plastic deformation mechanism and defect patterning under nanoindentation in medium entropy alloy CoCrNi, LY Zhu and XQ Zhang and WR Jian and ZC Xie and XH Yao, JOURNAL OF ALLOYS AND COMPOUNDS, 968, 171734 (2023). (DOI: 10.1016/j.jallcom.2023.171734) (abstract)
He atoms diffusion and aggregation in Li2TiO3: A molecular dynamics study, LF Zhou and L He and DY Yang and YH Li, NUCLEAR ENGINEERING AND DESIGN, 413, 112567 (2023). (DOI: 10.1016/j.nucengdes.2023.112567) (abstract)
Complex coupling between surface charge and thermo-osmotic phenomena, M Ouadfel and M De San Féliciano and C Herrero and S Merabia and L Joly, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 24321-24331 (2023). (DOI: 10.1039/d3cp03083k) (abstract)
Steric effects in induced-charge electro-osmosis for strong electric fields, JG Wang and DR Ladiges and I Srivastava and SP Carney and AJ Nonaka and AL Garcia and JB Bell, PHYSICAL REVIEW FLUIDS, 8, 083702 (2023). (DOI: 10.1103/PhysRevFluids.8.083702) (abstract)
From molecular sieving to gas effusion through nanoporous 2D graphenes: Comparison between analytical predictions and molecular simulations, J Guo and G Galliero and R Vermorel, JOURNAL OF CHEMICAL PHYSICS, 159, 084701 (2023). (DOI: 10.1063/5.0161980) (abstract)
Confined behavior of nanodroplets under electric field: A molecular dynamics simulation study, DD Liu and LJ Li and QQ Cao and FL Huang and ZY Piao, NUMERICAL HEAT TRANSFER PART A-APPLICATIONS (2023). (DOI: 10.1080/10407782.2023.2251094) (abstract)
Chemical evolution in nitrogen shocked beyond the molecular stability limit, RK Lindsey and S Bastea and Y Lyu and S Hamel and N Goldman and LE Fried, JOURNAL OF CHEMICAL PHYSICS, 159, 084502 (2023). (DOI: 10.1063/5.0157238) (abstract)
Combustion of Al Nanoparticles Coated with Nitrocellulose/Ethanol/Ether Molecules by Equilibrium Molecular Dynamics Simulations, Y Chu and L Wang and PA Liu and PH Sui, ACS OMEGA, 8, 32712-32728 (2023). (DOI: 10.1021/acsomega.3c03547) (abstract)
Investigation of N Migration during Municipal Sludge/Coal Co-Pyrolysis via ReaxFF Molecular Dynamics, T Xu and DK Hong and CB Wang and Y Zhang and YH Li, ENERGY & FUELS, 37, 12776-12787 (2023). (DOI: 10.1021/acs.energyfuels.3c01762) (abstract)
Nanoscale phenomena during wetting of copper on nickel-based superalloy: A molecular dynamics study, JY Chen and J Nokelainen and B Barbiellini and HK Yeddu, COMPUTATIONAL MATERIALS SCIENCE, 230, 112453 (2023). (DOI: 10.1016/j.commatsci.2023.112453) (abstract)
Molecular dynamics study of surface binding energy and sputtering in W-V alloys, XL Li and X Zhang and YH Xu and GJ Lei and SQ Liu and H Li and ZL Cui and YQ Zhu and J Hu and SF Geng and XC Chen and HF Liu and XQ Wang and J Huang and H Liu and J Cheng and JF Shen and H Lan and CJ Tang, FUSION ENGINEERING AND DESIGN, 195, 113971 (2023). (DOI: 10.1016/j.fusengdes.2023.113971) (abstract)
Nanoscale friction at the quartz-quartz/kaolinite interface, PC Wei and Y Xiong and YY Zheng and A Zaoui and ZY Yin and WW Niu, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 676, 132296 (2023). (DOI: 10.1016/j.colsurfa.2023.132296) (abstract)
Melting and solidification analysis of paraffin phase change material in a circular space, molecular dynamics simulation, KR Mousavian and A Jahangiri and M Ameri and G Ahmadi, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 156, 455-466 (2023). (DOI: 10.1016/j.enganabound.2023.08.033) (abstract)
The effect of screw dislocation on Helium Bubble growth in Tungsten: molecular dynamic simulation study, ZX Wang and HX Xie and GH Lu, COMPUTATIONAL MATERIALS SCIENCE, 230, 112457 (2023). (DOI: 10.1016/j.commatsci.2023.112457) (abstract)
Coarse-grained molecular simulation of the role of curing rates on the structure and strength of polyurea, MH Liu and JL Ye and J Oswald, COMPUTATIONAL MATERIALS SCIENCE, 230, 112428 (2023). (DOI: 10.1016/j.commatsci.2023.112428) (abstract)
Universal and interpretable classification of atomistic structural transitions via unsupervised graph learning, B Aroboto and SH Chen and T Hsu and BC Wood and Y Jiao and J Chapman, APPLIED PHYSICS LETTERS, 123, 094103 (2023). (DOI: 10.1063/5.0156682) (abstract)
Investigating the mechanical properties of perfect and defective ψ-graphene: A molecular dynamics simulation, A Farzin and M Etemadi and S Mehran and S Rouhi, MATERIALS TODAY COMMUNICATIONS, 37, 106908 (2023). (DOI: 10.1016/j.mtcomm.2023.106908) (abstract)
Staged Training of Machine-Learning Potentials from Small to Large Surface Unit Cells: Efficient Global Structure Determination of the RuO2(100)-c(2 x 2) Reconstruction and (410) Vicinal, Y Lee and J Timmermann and C Panosetti and C Scheurer and K Reuter, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 17599-17608 (2023). (DOI: 10.1021/acs.jpcc.3c04049) (abstract)
Activation of atomic transport via vibrational coupling-induced force fluctuations, Y Noh and NR Aluru, APPLIED PHYSICS LETTERS, 123, 091601 (2023). (DOI: 10.1063/5.0160780) (abstract)
Insights into radiation resistance of titanium alloys from displacement cascade simulations, A Roy and DJ Senor and DJ Edwards and AM Casella and R Devanathan, JOURNAL OF NUCLEAR MATERIALS, 586, 154695 (2023). (DOI: 10.1016/j.jnucmat.2023.154695) (abstract)
PANNA 2.0: Efficient neural network interatomic potentials and new architectures, F Pellegrini and R Lot and Y Shaidu and E Küçükbenli, JOURNAL OF CHEMICAL PHYSICS, 159, 084117 (2023). (DOI: 10.1063/5.0158075) (abstract)
MLIP-3: Active learning on atomic environments with moment tensor potentials, E Podryabinkin and K Garifullin and A Shapeev and I Novikov, JOURNAL OF CHEMICAL PHYSICS, 159, 084112 (2023). (DOI: 10.1063/5.0155887) (abstract)
Fracture strength and failure mechanism of graphene-containing grain boundaries and pores, SW Wang and C Zhang and SH Chen and ZL Peng, NANOTECHNOLOGY, 34, 355702 (2023). (DOI: 10.1088/1361-6528/acda3f) (abstract)
Lithium partition and isotopic fractionation for cation exchange in clay: Insights from molecular simulations, Q Li and XC Lu and M Chen and LH Zhang and YX Cheng and XD Liu and Z Yin, GEOCHIMICA ET COSMOCHIMICA ACTA, 358, 148-161 (2023). (DOI: 10.1016/j.gca.2023.07.024) (abstract)
Study the growth mechanism of AgNi nanoparticles by surface diffusion, M Gao and DD Wen and GQ Cao and YW Zhang and YH Deng and JH Hu, APPLIED SURFACE SCIENCE, 640, 158286 (2023). (DOI: 10.1016/j.apsusc.2023.158286) (abstract)
Predicting elastic and plastic properties of small iron polycrystals by machine learning, M Minkowski and L Laurson, SCIENTIFIC REPORTS, 13, 13977 (2023). (DOI: 10.1038/s41598-023-40974-0) (abstract)
Evolution of the shape and microstructure of body-centered cubic seeds during Cu melt solidification, T Zhou and YQ Wu and JL You, CHEMICAL PHYSICS LETTERS, 829, 140771 (2023). (DOI: 10.1016/j.cplett.2023.140771) (abstract)
Molecular dynamics study of mechanical deformation in cesium lead halide perovskites, AA Cheenady and K Rajan, PHYSICAL REVIEW MATERIALS, 7, 083604 (2023). (DOI: 10.1103/PhysRevMaterials.7.083604) (abstract)
Modified embedded atom method interatomic potential for FCC ?-cerium, DG Kizzire and AD Greenhalgh and ML Neveau and CM Pekol and MJ Thompson and O Rios and DJ Keffer, COMPUTATIONAL MATERIALS SCIENCE, 230, 112454 (2023). (DOI: 10.1016/j.commatsci.2023.112454) (abstract)
Mechanical characteristics and deformation behavior of Al polycrystal reinforced with SiC particles, XT Vu and VH Nguyen and TV Tran and QM Nguyen and DQ Doan, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 183, 111617 (2023). (DOI: 10.1016/j.jpcs.2023.111617) (abstract)
Reactive molecular dynamics simulations on the mechanism of the different protection methods of KAPTON during atomic oxygen impact, DH Wei and FL Zeng and JZ Cui, COMPUTATIONAL MATERIALS SCIENCE, 230, 112438 (2023). (DOI: 10.1016/j.commatsci.2023.112438) (abstract)
Faster and safer evacuations induced by closed vestibules, IM Sticco and GA Frank and CO Dorso, SIMULATION MODELLING PRACTICE AND THEORY, 128, 102818 (2023). (DOI: 10.1016/j.simpat.2023.102818) (abstract)
Spontaneous formation of MoS2 nanoscrolls from flat monolayers with sulfur vacancies: a molecular dynamics investigation, RH Yang and H Ye and NZ Sun and WJ Liu, NANOSCALE, 15, 15427-15434 (2023). (DOI: 10.1039/d3nr03407k) (abstract)
The role of atomistic processes in growth of Cu-Ni metallic/bimetallic nanoparticles, E Ilker and M Konuk and M Madran and M Gökçen and I Göksal and S Durukanoglu, COMPUTATIONAL MATERIALS SCIENCE, 230, 112429 (2023). (DOI: 10.1016/j.commatsci.2023.112429) (abstract)
Self-powered H2 generation implemented by hydrazine oxidation assisting hybrid electrochemical cell, X Liu and W Sun and X Hu and JX Chen and ZH Wen, CHEMICAL ENGINEERING JOURNAL, 474, 145355 (2023). (DOI: 10.1016/j.cej.2023.145355) (abstract)
Locality in amino-acid based imidazolium ionic liquids, WB Dong and V Alizadeh and J Blasius and L Wylie and L Dick and ZJ Fan and B Kirchner, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 24678-24685 (2023). (DOI: 10.1039/d3cp02671j) (abstract)
Understanding Rapid PET Degradation via Reactive Molecular Dynamics Simulation and Kinetic Modeling, SM Ma and CL Zou and TY Chen and JA Paulson and LC Lin and BR Bakshi, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 7323-7334 (2023). (DOI: 10.1021/acs.jpca.3c03717) (abstract)
Atomistic study of hydrogen diffusion in presence of defects in bcc and fcc iron, D Smirnova and S Starikov, COMPUTATIONAL MATERIALS SCIENCE, 230, 112433 (2023). (DOI: 10.1016/j.commatsci.2023.112433) (abstract)
Block Chemistry for Accurate Modeling of Epoxy Resins, M Livraghi and S Pahi and P Nowakowski and DM Smith and CR Wick and AS Smith, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 7648-7662 (2023). (DOI: 10.1021/acs.jpcb.3c04724) (abstract)
Effect of gas cluster species on crater formation for fused silica, IV Nikolaev and PV Stishenko and VV Yakovlev and NG Korobeishchikov, JOURNAL OF NON-CRYSTALLINE SOLIDS, 619, 122590 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122590) (abstract)
Gradient network architecture design induced strain delocalization and delayed failure in metallic glass matrix composites, JC Zhang and M Zhang and XY Wang and M Li, SCRIPTA MATERIALIA, 237, 115721 (2023). (DOI: 10.1016/j.scriptamat.2023.115721) (abstract)
Mixed Ionic-Electronic Transport for PEDOT:PSS-Based Zero-Gated Organic Electrochemical Transistors Using Impedance Spectroscopy and Micro-Raman Imaging, M Romero and D Mombrú and F Pignanelli and R Faccio and AW Mombrú, ACS APPLIED ELECTRONIC MATERIALS (2023). (DOI: 10.1021/acsaelm.3c00655) (abstract)
Hydrogen retention and affecting factors in rolled tungsten: Thermal desorption spectra and molecular dynamics simulations, HY Chen and L Wang and F Peng and Q Xu and YX Xiong and SJ Zhao and K Tokunaga and ZG Wu and Y Ma and PQ Chen and LM Luo and YC Wu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 30522-30531 (2023). (DOI: 10.1016/j.ijhydene.2023.03.151) (abstract)
The effects of hydrogen and vacancy on the tensile deformation behavior of S3 symmetric tilt grain boundaries in pure fe, RS Wang and L Cheng and CC Yin and WJ Lou and KM Wu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 30930-30948 (2023). (DOI: 10.1016/j.ijhydene.2023.04.186) (abstract)
Determination of cooperatively rearranging regions in a binary glass former, T Mizuguchi and T Odagaki, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 334003 (2023). (DOI: 10.1088/1361-648X/acd50c) (abstract)
Boron nitride nanotube peapods at ultrasonic velocity impacts: a fully atomistic molecular dynamics investigation, JM De Sousa and LD Machado and CF Woellner and M Medina and PAS Autreto and DS Galvao, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 335701 (2023). (DOI: 10.1088/1361-648X/acd50b) (abstract)
Implications of phonon anisotropy on thermal conductivity of fluorite oxides, S Adnan and MM Jin and MS Bryan and ME Manley and DH Hurley and M Khafizov, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 335702 (2023). (DOI: 10.1088/1361-648X/acd5a1) (abstract)
A Reactive Molecular Dynamics Investigation of Nanoparticle Interactions in Hydrocarbon Combustion, MS Ahmad and EM Kritikos and A Giusti, COMBUSTION SCIENCE AND TECHNOLOGY, 195, 3281-3295 (2023). (DOI: 10.1080/00102202.2023.2240451) (abstract)
Mechanical behavior of reactive Al/Ni multilayers by molecular dynamics simulations, F Schwarz and R Spolenak, PHYSICAL REVIEW MATERIALS, 7, 083603 (2023). (DOI: 10.1103/PhysRevMaterials.7.083603) (abstract)
Correlated anharmonicity and dynamic disorder control carrier transport in halide perovskites, MJ Schilcher and DJ Abramovitch and MZ Mayers and LZ Tan and DR Reichman and DA Egger, PHYSICAL REVIEW MATERIALS, 7, L081601 (2023). (DOI: 10.1103/PhysRevMaterials.7.L081601) (abstract)
Compression and Ordering of Hollow Microgels in Monolayers Formed at Liquid-Liquid Interfaces, NV Bushuev and RA Gumerov and AA Rudov and II Potemkin, LANGMUIR, 39, 12420-12429 (2023). (DOI: 10.1021/acs.langmuir.3c01648) (abstract)
Investigating the Behavior of Various Lubrication Regimes under Dynamic Conditions Using Nonequilibrium Molecular Dynamics, PC Wei and P Gao and JL Yang and W Pu, LANGMUIR, 39, 12365-12383 (2023). (DOI: 10.1021/acs.langmuir.3c01468) (abstract)
High temperature viscoplastic deformation behavior of sintered nanocopper paste used in power electronics packaging: Insights from constitutive and multi-scale modelling, D Hu and C Qian and X Liu and LM Du and ZC Sun and XJ Fan and GQ Zhang and JJ Fan, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 26, 3183-3200 (2023). (DOI: 10.1016/j.jmrt.2023.08.086) (abstract)
Computational study of graphene flakes for carbon capture, S Gatica and H Aljaddani, CHEMICAL PHYSICS, 574, 112046 (2023). (DOI: 10.1016/j.chemphys.2023.112046) (abstract)
Solvation Structure and UV-Visible Absorption Spectra of the Nitrate Anion at the Air-Ice Interface by First-Principles Molecular Simulations, ML Berrens and ZK Chen and KT Chan and C Anastasio and D Donadio, ACS EARTH AND SPACE CHEMISTRY, 7, 1761-1769 (2023). (DOI: 10.1021/acsearthspacechem.3c00127) (abstract)
Atomic cluster expansion for Pt-Rh catalysts: From ab initio to the simulation of nanoclusters in few steps, YY Liang and M Mrovec and Y Lysogorskiy and M Vega-Paredes and C Scheu and R Drautz, JOURNAL OF MATERIALS RESEARCH (2023). (DOI: 10.1557/s43578-023-01123-5) (abstract)
Single-Layer and Double-Layer Filtration Materials Based on Polyvinylidene Fluoride-Co-hexafluoropropylene Nanofibers Coated on Melamine Microfibers, T Potisk and M Remskar and L Pirker and G Filipic and I Mihelic and M Jeselnik and U Coko and M Ravnik, ACS APPLIED NANO MATERIALS, 6, 15807-15819 (2023). (DOI: 10.1021/acsanm.3c02592) (abstract)
High damping and modulus of aluminum matrix composites reinforced with carbon nanotube skeleton inspired by diamond lattice, F Wang and L Li and XL Jiang and HS Tang and XL Wang and YJ Hu, COMPOSITE STRUCTURES, 323, 117451 (2023). (DOI: 10.1016/j.compstruct.2023.117451) (abstract)
Research on co-gasification of polyethylene and cellulose via reactive molecular dynamics simulation, YH Pang and XL Zhu and YB Sun and N Li and ZB Wang, JOURNAL OF THE ENERGY INSTITUTE, 111, 101382 (2023). (DOI: 10.1016/j.joei.2023.101382) (abstract)
Stress-dependent activation entropy in thermally activated cross-slip of dislocations, YF Wang and W Cai, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2222039120 (2023). (DOI: 10.1073/pnas.2222039120) (abstract)
Flexible fluid- based encapsulation platform for water-sensitive materials, B Lemaire and YH Yu and N Molinari and HC Wu and ZAH Goodwin and F Stricker and B Kozinsky and J Aizenberg, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2308804120 (2023). (DOI: 10.1073/pnas.2308804120) (abstract)
Kinetics of radiation-induced DNA double-strand breaks through coarse- grained simulations, M Micheloni and L Petrolli and G Lattanzi and R Potestio, BIOPHYSICAL JOURNAL, 122, 3314-3322 (2023). (DOI: 10.1016/j.bpj.2023.07.008) (abstract)
The thermodynamic-pathway-determined microstructure evolution of copper under shock compression, WD Ling and B Chen and ZX Zhao and KG Chen and DD Kang and JY Dai, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 381, 20220210 (2023). (DOI: 10.1098/rsta.2022.0210) (abstract)
Disentangling the effects of non-adiabatic interactions upon ion self- diffusion within warm dense hydrogen, WA Angermeier and BS Scheiner and NR Shaffer and TG White, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 381, 20230034 (2023). (DOI: 10.1098/rsta.2023.0034) (abstract)
Ductile amorphous boron nitride microribbons, MY Zhu and JZ Zhou and ZZ He and Y Zhang and H Wu and JZ Chen and YB Zhu and Y Hou and HA Wu and Y Lu, MATERIALS HORIZONS, 10, 4914-4921 (2023). (DOI: 10.1039/d3mh00845b) (abstract)
Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations, AO Atsango and T Morawietz and O Marsalek and TE Markland, JOURNAL OF CHEMICAL PHYSICS, 159, 074101 (2023). (DOI: 10.1063/5.0162066) (abstract)
Writing Into Water, N Möller and L Hecht and R Niu and B Liebchen and T Palberg, SMALL, 19 (2023). (DOI: 10.1002/smll.202303741) (abstract)
Ultrahigh Permeability at High Frequencies via A Magnetic-Heterogeneous Nanocrystallization Mechanism in an Iron-Based Amorphous Alloy, J Zhou and XS Li and XB Hou and HB Ke and XD Fan and JH Luan and HL Peng and QS Zeng and HB Lou and JG Wang and CT Liu and BL Shen and BA Sun and WH Wang and HY Bai, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202304490) (abstract)
Twist-Angle-Dependent Phonon Transport of van der Waals MoSe2 Thermoelectric Materials for the Recycling of Waste Heat, HP Xiong and XH Nie and L Zhao and S Deng and XY Song, ACS APPLIED NANO MATERIALS, 6, 15685-15696 (2023). (DOI: 10.1021/acsanm.3c02512) (abstract)
Coarse-Grained Simulation of PEO/LiTFSI Electrolytes with Assistance of Bayesian Optimization, TF Wu and P Zhang, MACROMOLECULES, 56, 6609-6617 (2023). (DOI: 10.1021/acs.macromol.3c00934) (abstract)
Simulation of Crystal Nuclei at the Liquid-Air Interface toward Morphology Control via Surface Tension, SF Ke and BY Peng and RH Wu and J Ren and YJ Zhao and QY Sheng and HY Li, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 17231-17238 (2023). (DOI: 10.1021/acs.jpcc.3c04247) (abstract)
A temperature-dependent length-scale for transferable local density potentials, RJ Szukalo and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 159, 074104 (2023). (DOI: 10.1063/5.0157815) (abstract)
Molecular dynamics simulation to reveal the transport mechanism of LiPF6 in ethylene carbonate plus dimethylcarbonate binary solvent, T Kiyobayashi and S Uchida and H Ozaki and K Kiyohara, JOURNAL OF CHEMICAL PHYSICS, 159, 074501 (2023). (DOI: 10.1063/5.0164099) (abstract)
Interfacial Properties of the Hexane plus Carbon Dioxide plus Brine System in the Presence of Hydrophilic Silica, RH Cui and AKN Nair and MFAC Ruslan and YF Yang and SY Sun, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2023). (DOI: 10.1021/acs.iecr.3c01413) (abstract)
Nanomechanical Modeling of the Bending Response of Silicon Nanowires, SZ Pakzad and MN Esfahani and Z Tasdemir and N Wollschlager and TT Li and XF Li and M Yilmaz and Y Leblebici and BE Alaca, ACS APPLIED NANO MATERIALS, 6, 15465-15478 (2023). (DOI: 10.1021/acsanm.3c02077) (abstract)
Accelerated Design of Ultra-High-Performance Aramid Copolymers via a High-Throughput Screening Approach, H Yoo and RM Muthoka and XY Zhang and Y Lee, ACS APPLIED MATERIALS & INTERFACES (2023). (DOI: 10.1021/acsami.3c06195) (abstract)
Cationic-group-functionalized electrocatalysts enable stable acidic CO2 electrolysis, MY Fan and JE Huang and RK Miao and Y Mao and PF Ou and F Li and XY Li and YF Cao and ZS Zhang and JQ Zhang and Y Yan and A Ozden and WY Ni and Y Wang and Y Zhao and Z Chen and B Khatir and CP O'Brien and Y Xu and YC Xiao and GIN Waterhouse and K Golovin and ZY Wang and EH Sargent and D Sinton, NATURE CATALYSIS, 6, 763-772 (2023). (DOI: 10.1038/s41929-023-01003-5) (abstract)
Strong and ductile nanoscale Ti-1Fe dual-phase alloy via deformation twinning, C Liu and JA Chen and YF Wang and WW Ding and QY Tao and G Chen and W Cai and ML Qin and XH Qu, SCRIPTA MATERIALIA, 237, 115720 (2023). (DOI: 10.1016/j.scriptamat.2023.115720) (abstract)
Prediction of potential energy profiles of molecular dynamic simulation by graph convolutional networks, K Noda and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 229, 112448 (2023). (DOI: 10.1016/j.commatsci.2023.112448) (abstract)
Athermal evolution of nanocrystalline tungsten driven by irradiation, PW Ma and DR Mason and S Van Boxel and SL Dudarev, JOURNAL OF NUCLEAR MATERIALS, 586, 154662 (2023). (DOI: 10.1016/j.jnucmat.2023.154662) (abstract)
Unlocking the chemical space in anti-perovskite conductors by incorporating anion rotation dynamics, CH Guan and Y Yang and RX Ouyang and HR Jing and JQ Yan and GY Li and HA Duan and H Zhu, ENERGY STORAGE MATERIALS, 62, 102936 (2023). (DOI: 10.1016/j.ensm.2023.102936) (abstract)
Confinement-Induced Diffusive Sound Transport in Nanoscale Fluidic Channels, H Holey and P Gumbsch and L Pastewka, PHYSICAL REVIEW LETTERS, 131, 084001 (2023). (DOI: 10.1103/PhysRevLett.131.084001) (abstract)
Structure and dynamics of Fe90Si3O7 liquids close to Earth's liquid core conditions, L Tang and C Zhang and Y Sun and KM Ho and RM Wentzcovitch and CZ Wang, PHYSICAL REVIEW B, 108, 064104 (2023). (DOI: 10.1103/PhysRevB.108.064104) (abstract)
Bending stiffness collapse, buckling, topological bands of freestanding twisted bilayer graphene, J Wang and A Khosravi and A Silva and M Fabrizio and A Vanossi and E Tosatti, PHYSICAL REVIEW B, 108, L081407 (2023). (DOI: 10.1103/PhysRevB.108.L081407) (abstract)
Elastic properties and anisotropic effects on waves propagation of zinc-ferrite spinel systems as a function of pressure, OA Restrepo and O Arnache and J Restrepo and CS Becquart, SOLID STATE COMMUNICATIONS, 372, 115312 (2023). (DOI: 10.1016/j.ssc.2023.115312) (abstract)
A coarse-grained molecular dynamics study on the mechanical behavior of carbon nanotubes reinforced vulcanized natural rubber composites, JZ Cui and FL Zeng and YS Wang, POLYMER COMPOSITES, 44, 7752-7767 (2023). (DOI: 10.1002/pc.27662) (abstract)
Anion-based regulating mechanism of structural and diffusive property of ionic liquids, M Wang and YL Wang and T Zhang and Y Xia and HY He, AICHE JOURNAL, e18222 (2023). (DOI: 10.1002/aic.18222) (abstract)
Transient of flow regimes and slip boundary analysis of water and gas in nano clay pores, Y Bi and XT Jia and YZ Hao and X Du and DT Lu, MOLECULAR SIMULATION (2023). (DOI: 10.1080/08927022.2023.2246578) (abstract)
Inter-granular and Intra-granular Crack Behavior in Mg Bicrystal of 12_10 Symmetric Tilt Grain Boundary: LEFM Prediction and Atomic Simulation, JP Ma and L Yuan and ZJ Zhang and MY Zheng and DB Shan and B Guo, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 54, 4315-4331 (2023). (DOI: 10.1007/s11661-023-07166-x) (abstract)
Molecular simulations of transport properties of polar hydrofluoroethers: Force field development, fractional Stokes-Einstein and free volume relations, A Aminian and V Vins, JOURNAL OF MOLECULAR LIQUIDS, 389, 122847 (2023). (DOI: 10.1016/j.molliq.2023.122847) (abstract)
Origins of Charge Mobility Decreasing from Stretching-Releasing Cycles in Polymer Semiconductors, X Chen and K Li and BZ Min and ZB Li and L Duan and HY Li and SZ Li, MACROMOLECULES, 56, 7078-7085 (2023). (DOI: 10.1021/acs.macromol.3c01071) (abstract)
Modular Functionalization of Metal-Organic Frameworks for Nitrogen Recovery from Fresh Urine, L Guo and Y Zhang and S Osella and SM Webb and XJ Yang and W III Goddard and MR Hoffmann, ANGEWANDTE CHEMIE- INTERNATIONAL EDITION, 62 (2023). (DOI: 10.1002/anie.202309258) (abstract)
Local Rearrangement in Adsorption Layers of Nanoconfined Ethane, F Simeski and JY Wu and S Hu and TT Tsotsis and K Jessen and M Ihme, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 17290-17297 (2023). (DOI: 10.1021/acs.jpcc.3c04869) (abstract)
Supramolecular reinforcement drastically enhances thermal conductivity of interpenetrated covalent organic frameworks, S Thakur and A Giri, JOURNAL OF MATERIALS CHEMISTRY A, 11, 18660-18667 (2023). (DOI: 10.1039/d3ta04161a) (abstract)
Effect of Characteristics of Polymer Microgel Catalysts on the Efficiency of Interfacial Catalysis, MV Anakhov and RA Gumerov and II Potemkin, POLYMER SCIENCE SERIES C, 65, 101-112 (2023). (DOI: 10.1134/S1811238223700273) (abstract)
History and Perspectives of Atomistic Simulation of Polysaccharides, VI Deshchenya and ND Kondratyuk, POLYMER SCIENCE SERIES C, 65, 83-100 (2023). (DOI: 10.1134/S1811238223700285) (abstract)
Geometric Features of Structuring of Amphiphilic Macromolecules on the Surface of a Spherical Nanoparticle, DA Mitkovskiy and AA Lazutin and AS Ushakova and AL Talis and VV Vasilevskaya, POLYMER SCIENCE SERIES C, 65, 3-10 (2023). (DOI: 10.1134/S1811238223700297) (abstract)
Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten, XR Zheng and XS Kong and XL Li and XY Li and Y Zhang and YC Xu and XB Wu and CS Liu, COMPUTATIONAL MATERIALS SCIENCE, 229, 112446 (2023). (DOI: 10.1016/j.commatsci.2023.112446) (abstract)
Graphyne-based membrane as a promising candidate for Li-Battery electrodes protection: Insight from atomistic simulations, M Lemaalem and N Khossossi and G Bouder and P Dey and P Carbonnière, JOURNAL OF POWER SOURCES, 581, 233482 (2023). (DOI: 10.1016/j.jpowsour.2023.233482) (abstract)
Rheological properties of Mg2SiO4 glass: A molecular dynamics study, V Delbecq and P Carrez and P Cordier, JOURNAL OF NON-CRYSTALLINE SOLIDS, 619, 122572 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122572) (abstract)
Janus magnetoelastic membrane swimmers, Y Xiong and H Yuan and MO de la Cruz, SOFT MATTER, 19, 6721-6730 (2023). (DOI: 10.1039/d3sm00788j) (abstract)
Atomic Insight into the Oxidation Mechanism of a Core-Shell Aluminum Nanoparticle: Atomic Diffusion or Micro-Explosion?, B Wu and XX Wang and YB Zhu and HW Wu and AM He and HA Wu and P Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 16781-16791 (2023). (DOI: 10.1021/acs.jpcc.3c02577) (abstract)
Machine learning force fields for molecular liquids: Ethylene Carbonate/Ethyl Methyl Carbonate binary solvent, IB Magdau and DJ Arismendi-Arrieta and HE Smith and CP Grey and K Hermansson and G Csányi, NPJ COMPUTATIONAL MATERIALS, 9, 146 (2023). (DOI: 10.1038/s41524-023-01100-w) (abstract)
DMFF: An Open-Source Automatic Differentiable Platform for Molecular Force Field Development and Molecular Dynamics Simulation, XY Wang and JC Li and L Yang and FY Chen and YZ Wang and JH Chang and JM Chen and W Feng and LF Zhang and K Yu, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5897-5909 (2023). (DOI: 10.1021/acs.jctc.2c01297) (abstract)
DNA-protamine condensates under low salt conditions: molecular dynamics simulation with a simple coarse-grained model focusing on electrostatic interactions, YH Jang and E Raspaud and Y Lansac, NANOSCALE ADVANCES, 5, 4798-4808 (2023). (DOI: 10.1039/d2na00847e) (abstract)
Molecular dynamics study on the thermal conductivity and ballistic resistance of twisted graphene, WF Sun and SJ Xue and J Jiang, COMPUTATIONAL MATERIALS SCIENCE, 229, 112436 (2023). (DOI: 10.1016/j.commatsci.2023.112436) (abstract)
Room temperature plasticity in amorphous SiO2 and amorphous Al2O3: A computational and topological study, JH Zhang and EJ Frankberg and J Kalikka and A Kuronen, ACTA MATERIALIA, 259, 119223 (2023). (DOI: 10.1016/j.actamat.2023.119223) (abstract)
Molecular dynamics study on the thermal decomposition of 1,3,5-trini- tro-1,3,5-triazinane (RDX) catalyzed by aluminum nanoparticles with different contents, FQ Xiong and RX Xu and HQ Nie and QL Yan and YX Wu and J Liu and JY Chen and YL Sun, MATERIALS TODAY COMMUNICATIONS, 36, 106882 (2023). (DOI: 10.1016/j.mtcomm.2023.106882) (abstract)
Microstructure of PyC dominates interfacial shear failure in SiCf/SiC composites: From localized sliding to uniform plasticity, Y Wang and Y Ma and RX Zheng and L Li and YL Chen and B Ding, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 174, 107742 (2023). (DOI: 10.1016/j.compositesa.2023.107742) (abstract)
A multi-scale study on the effect of interfacial microstructure on interfacial strength and fracture behaviour in Fe/Ni bonded interfaces, S Liu and S Nambu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 884, 145567 (2023). (DOI: 10.1016/j.msea.2023.145567) (abstract)
Toward efficient electrodes for a high-performance fast-charge Li-ion battery: molecular dynamics simulation and DFT calculations, A Zaboli and H Raissi and H Hashemzadeh and F Farzad, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 23937-23953 (2023). (DOI: 10.1039/d2cp06020e) (abstract)
The formation mechanism of the precursor film in high temperature molten metal systems: insight into structural disjoining pressure, YR Zhao and M Shibahara and XY Fan and WH Zhang and C Liu and JM Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 23909-23922 (2023). (DOI: 10.1039/d3cp02192k) (abstract)
A hybrid off-lattice kinetic Monte Carlo/molecular dynamics method for amorphous thin film growth, S Ntioudis and JP Ewen and D Dini and CH Turner, COMPUTATIONAL MATERIALS SCIENCE, 229, 112421 (2023). (DOI: 10.1016/j.commatsci.2023.112421) (abstract)
Molecular dynamics modeling of thermodiffusion in solids with charged defects using uranium dioxide as the case study, G Bareigts and S Maillard and JM Simon, CHEMICAL ENGINEERING SCIENCE, 281, 119141 (2023). (DOI: 10.1016/j.ces.2023.119141) (abstract)
Influence of shell thickness on the thermal stability and melting-like behavior of Al@Fe core-shell nanoparticles from atomistic simulations: a structural and dynamic description, G Cuba-Supanta and MZ Pinto-Vergara and EH Morales and MHR Peña and J Rojas-Tapia, JOURNAL OF PHYSICS- CONDENSED MATTER, 35, 325403 (2023). (DOI: 10.1088/1361-648X/acd31a) (abstract)
Molecular Dynamics Simulation Study on Self-Assembly of Polymer-Grafted Nanocrystals: From Isotropic Cores to Anisotropic Cores, C Yu and HX Guo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1625-1635 (2023). (DOI: 10.1021/acs.jctc.3c00551) (abstract)
Circumventing the phonon bottleneck by multiphonon-mediated hot exciton cooling at the nanoscale, D Jasrasaria and E Rabani, NPJ COMPUTATIONAL MATERIALS, 9, 145 (2023). (DOI: 10.1038/s41524-023-01102-8) (abstract)
Insight into the shell-dependent sintering behavior of Cu-Ag core-shell nanoparticle from molecular dynamics simulation, ZH Zhang and SZ Li and Y Liu, JOURNAL OF MATERIALS SCIENCE, 58, 13059-13079 (2023). (DOI: 10.1007/s10853-023-08763-2) (abstract)
Lifetime Optimization of Amorphous Silicon Thin-Film Anodes for Lithium-Ion Batteries, L Chai and XY Wang and CJ Bi and B Su and C Zhang and XG Li and WD Xue, ACS APPLIED ENERGY MATERIALS, 6, 8388-8396 (2023). (DOI: 10.1021/acsaem.3c01127) (abstract)
Solvent Dependency of Catalyst-Substrate Aggregation Through π-π Stacking in Photoredox Catalysis, L Wylie and JP Barham and B Kirchner, CHEMPHYSCHEM, 24 (2023). (DOI: 10.1002/cphc.202300470) (abstract)
Why Dissolving Salt in Water Decreases Its Dielectric Permittivity, CY Zhang and SW Yue and AZ Panagiotopoulos and ML Klein and XF Wu, PHYSICAL REVIEW LETTERS, 131, 076801 (2023). (DOI: 10.1103/PhysRevLett.131.076801) (abstract)
Local structural ordering determines the mechanical damage tolerance of amorphous grain boundary complexions, P Garg and TJ Rupert, SCRIPTA MATERIALIA, 237, 115712 (2023). (DOI: 10.1016/j.scriptamat.2023.115712) (abstract)
A multi-timescale model predicts the spherical-to-cubic morphology crossover of magnetron-sputtered niobium nanoparticles, P Pleskunov and T Kosutová and M Protsak and M Tosca and K Biliak and D Nikitin and Z Krtous and J Hanus and J Houska and M Cieslar and S Ali-Ogly and P Kus and O Kylian and A Choukourov, APPLIED SURFACE SCIENCE, 639, 158235 (2023). (DOI: 10.1016/j.apsusc.2023.158235) (abstract)
Structural organization of phase-separated bioactive glasses and the clustering of Si, P, B, Na and F atoms investigated by solid-state NMR and Monte Carlo simulations, A Gaddam and G Tricot and P Golebiewski and HR Fernandes and R Buczynski and JMF Ferreira and H Eckert, ACTA MATERIALIA, 259, 119203 (2023). (DOI: 10.1016/j.actamat.2023.119203) (abstract)
Selectivity and permeability of gas separation in SILMs: Effect of collapsed structure, XS Meng and TM Fang and GH Zhou and SJ Liu and XM Liu, JOURNAL OF MOLECULAR LIQUIDS, 388, 122834 (2023). (DOI: 10.1016/j.molliq.2023.122834) (abstract)
Molecular dynamics simulation of the effect of supersonic fine particle bombardment on the mechanical behaviour of ?-TiAl alloy: The effect of grain size, H Cao and ZL Yu and BC Zhou and HY Li and ZT Guo and JQ Wang and WL Yang and RC Feng, VACUUM, 217, 112498 (2023). (DOI: 10.1016/j.vacuum.2023.112498) (abstract)
Spectral analysis of heat flux across a nanostructured solid diamond- liquid water interface: A nonequilibrium molecular dynamics study, JE Min and ZX Guo, THERMAL SCIENCE AND ENGINEERING PROGRESS, 44, 102068 (2023). (DOI: 10.1016/j.tsep.2023.102068) (abstract)
Understanding polymer-porous solid interactions based on small gas molecule adsorption behavior, T Ren and CY Wang and RJ Huang and CT Deng and YA Xu and A Majumder and J Ra and K Shen and JM Vohs and JJD Pablo and RJ Gorte and DY Lee, CHEMICAL ENGINEERING JOURNAL, 473, 145220 (2023). (DOI: 10.1016/j.cej.2023.145220) (abstract)
Temperature-Dependent Density and Viscosity Prediction for Hydrocarbons: Machine Learning and Molecular Dynamics Simulations, P Panwar and QP Yang and A Martini, JOURNAL OF CHEMICAL INFORMATION AND MODELING (2023). (DOI: 10.1021/acs.jcim.3c00231) (abstract)
Phonon mechanism of angle-dependent superlubricity between black phosphorus layers, Y Dong and WB Hui and ZY Rui and YS Ding and FM Lian and Y Tao, NANOSCALE, 15, 14122-14130 (2023). (DOI: 10.1039/d3nr01867a) (abstract)
The effects of defects on the transport mechanisms of lithium ions in organic ionic plastic crystals, H Park and C Bin Park and BJ Sung, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 23058-23068 (2023). (DOI: 10.1039/d3cp02088f) (abstract)
Crystal-to-glass transition in multicomponent alloys under high strain rates, ZK Zhou and ZF Guo and WL Johnson and M Li, ACTA MATERIALIA, 258, 119233 (2023). (DOI: 10.1016/j.actamat.2023.119233) (abstract)
Molecular Dynamics Simulations of Selected Amorphous Stilbenoids and Their Amorphous Solid Dispersions with Poly (Vinylpyrrolidone), A Pajzderska and MA Gonzalez, JOURNAL OF PHARMACEUTICAL SCIENCES, 112, 2444-2452 (2023). (DOI: 10.1016/j.xphs.2023.03.013) (abstract)
Orientation effect on twin formation mechanisms of tungsten under uniaxial tension/compression, YC Li and HX Xie and D Zhen, MATERIALS TODAY COMMUNICATIONS, 36, 106790 (2023). (DOI: 10.1016/j.mtcomm.2023.106790) (abstract)
Dynamics of polymer chains confined to a periodic cylinder: molecular dynamics simulation vs. Lifson-Jackson formula, JX Wu and ZY Yang and XO Cai and LX Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 24395-24405 (2023). (DOI: 10.1039/d3cp02276e) (abstract)
Proton transport through interfaces in nanophase-separation of hydrated aquivion membrane: Molecular dynamics simulation approach, M Bazaid and Y Huang and WA III Goddard and SS Jang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 676, 132187 (2023). (DOI: 10.1016/j.colsurfa.2023.132187) (abstract)
Graphene nanospheres and their mechanical and tribological responses, L Van Sang, TRIBOLOGY INTERNATIONAL, 188, 108853 (2023). (DOI: 10.1016/j.triboint.2023.108853) (abstract)
Escape dynamics of a self-propelled nanorod from circular confinements with narrow openings, P Kumar and R Chakrabarti, SOFT MATTER, 19, 6743-6753 (2023). (DOI: 10.1039/d3sm00723e) (abstract)
Graph neural networks classify molecular geometry and design novel order parameters of crystal and liquid, S Ishiai and K Endo and K Yasuoka, JOURNAL OF CHEMICAL PHYSICS, 159, 064103 (2023). (DOI: 10.1063/5.0156203) (abstract)
Local structure, thermodynamics, and melting of boron phosphide at high pressures by deep learning-driven ab initio simulations, NM Chtchelkatchev and RE Ryltsev and MV Magnitskaya and SM Gorbunov and KA Cherednichenko and VL Solozhenko and VV Brazhkin, JOURNAL OF CHEMICAL PHYSICS, 159, 064507 (2023). (DOI: 10.1063/5.0165948) (abstract)
High-Accuracy Machine-Learned Interatomic Potentials for the Phase Change Material Ge3Sb6Te5, W Yu and ZF Zhang and XH Wan and JH Su and QZ Gui and HL Guo and HX Zhong and J Robertson and YZ Guo, CHEMISTRY OF MATERIALS, 35, 6651-6658 (2023). (DOI: 10.1021/acs.chemmater.3c00524) (abstract)
Dynamic behavior and thermoelastic damping of circular single-layered black phosphorus-based mass sensor, YQ Zhang and ZB Li and F Xu, ACTA MECHANICA, 234, 5477-5489 (2023). (DOI: 10.1007/s00707-023-03681-5) (abstract)
Study of the Structural Changes and Internal Activator Transport Behavior after Activation of Aluminum-Based Flameless Ration Heaters: Experimental and Molecular Dynamics Simulations, K Si and CX Liu and DQ Zhang and JJ Fang and H Yin and CJ Zhang, ACS OMEGA (2023). (DOI: 10.1021/acsomega.3c02057) (abstract)
Multislip-enabled morphing of all-inorganic perovskites, XC Li and Y Meng and WP Li and J Zhang and CQ Dang and HY Wang and SW Hung and R Fan and FR Chen and SJ Zhao and JC Ho and Y Lu, NATURE MATERIALS, 22, 1175-+ (2023). (DOI: 10.1038/s41563-023-01631-z) (abstract)
Strain enhances the activity of molecular electrocatalysts via carbon nanotube supports, JJ Su and CB Musgrave and Y Song and LB Huang and Y Liu and G Li and YE Xin and P Xiong and MMJ Li and HR Wu and MH Zhu and HM Chen and JY Zhang and HC Shen and BZ Tang and M Robert and W III Goddard and RQ Ye, NATURE CATALYSIS, 6, 818-828 (2023). (DOI: 10.1038/s41929-023-01005-3) (abstract)
Using limited neural networks to assess relative mechanistic influence on shock heating in granular solids, BW Hamilton and TC Germann, PHYSICAL REVIEW MATERIALS, 7, 085601 (2023). (DOI: 10.1103/PhysRevMaterials.7.085601) (abstract)
Atomistic approach to the strain field in finite-sized heterostructures, TO Cheche, COMPUTER PHYSICS COMMUNICATIONS, 292, 108867 (2023). (DOI: 10.1016/j.cpc.2023.108867) (abstract)
Theoretical investigation on energy absorption of single-layer graphene under ballistic impact, XL Li and JG Guo, THIN-WALLED STRUCTURES, 191, 111069 (2023). (DOI: 10.1016/j.tws.2023.111069) (abstract)
Tribochemistry and frictional properties of octene molecules confined between iron oxide surfaces, PJ Wang and FL Duan, TRIBOLOGY INTERNATIONAL, 188, 108865 (2023). (DOI: 10.1016/j.triboint.2023.108865) (abstract)
Review of effects of zero-carbon fuel ammonia addition on soot formation in combustion, C Chen and D Liu, RENEWABLE & SUSTAINABLE ENERGY REVIEWS, 185, 113640 (2023). (DOI: 10.1016/j.rser.2023.113640) (abstract)
An optimized growth model for Fe/Pt heteroepitaxy by computational and structural studies, D Karfaridis and S Giaremis and T Kehagias and J Kioseoglou and ET Papaioannou and G Vourlias, JOURNAL OF APPLIED PHYSICS, 134, 065301 (2023). (DOI: 10.1063/5.0152484) (abstract)
Probing the elastic response of lipid bilayers and nanovesicles to leaflet tensions via volume per lipid, MF Zamaletdinov and MS Miettinen and R Lipowsky, SOFT MATTER, 19, 6929-6944 (2023). (DOI: 10.1039/d3sm00351e) (abstract)
Computational approach for structure generation of anisotropic particles (CASGAP) with targeted distributions of particle design and orientational order, N Gupta and A Jayaraman, NANOSCALE, 15, 14958-14970 (2023). (DOI: 10.1039/d3nr02425c) (abstract)
Water purification modeling by functionalized hourglass-shape multilayer nano-channel, Z Rahimi and T Koslowski and A Lohrasebi, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 125, 108599 (2023). (DOI: 10.1016/j.jmgm.2023.108599) (abstract)
Enhanced thermal conductivity in Ag-H2O nanofluids by nanoparticles of different shapes: Insights from molecular dynamics simulation, RH Zhang and S Qing and XH Zhang and ZM Luo and YQ Liu, JOURNAL OF MOLECULAR LIQUIDS, 388, 122750 (2023). (DOI: 10.1016/j.molliq.2023.122750) (abstract)
Selective Chirality Transfer to the Bis(trifluoromethylsulfonyl)imide Anion of an Ionic Liquid, J Blasius and B Kirchner, CHEMISTRY-A EUROPEAN JOURNAL, 29 (2023). (DOI: 10.1002/chem.202301239) (abstract)
Densities, viscosities, and diffusivities of loaded and unloaded aqueous CO2/H2S/MDEA mixtures: A molecular dynamics simulation study, HM Polat and C van der Geest and F de Meyer and C Houriez and TJH Vlugt and OA Moultos, FLUID PHASE EQUILIBRIA, 575, 113913 (2023). (DOI: 10.1016/j.fluid.2023.113913) (abstract)
Insights into factors that affect non-Arrhenius migration of a simulated incoherent S3 grain boundary, A Verma and OK Johnson and GB Thompson and I Chesser and S Ogata and ER Homer, ACTA MATERIALIA, 258, 119210 (2023). (DOI: 10.1016/j.actamat.2023.119210) (abstract)
Molecular Dynamic Simulations of Deformation Mechanisms for FeMnCoCrNi High-Entropy Alloy Bicrystal Micropillars, HF Zhang and HL Yan and F Fang and N Jia, ACTA METALLURGICA SINICA, 59, 1051-1064 (2023). (DOI: 10.11900/0412.1961.2021.00517) (abstract)
Tuning Elastic Properties of Metallic Nanoparticles by Shape Controlling: From Atomistic to Continuous Models, M Erbì and H Amara and R Gatti, SMALL, 19 (2023). (DOI: 10.1002/smll.202302116) (abstract)
Superoleophilic conjugated microporous polymer nano-surfactants for realizing unprecedented fast recovery of volatile organic compounds, L Shen and W Liu and YQ Lu and CY Fang and S Zhang, MATERIALS HORIZONS, 10, 4562-4570 (2023). (DOI: 10.1039/d3mh00798g) (abstract)
Cross-Linking Behavior and Effect on Dielectric Characteristics of Benzocyclobutene-Based Polycarbosiloxanes, WJ Fan and YP Du and ZW Yuan and PX Zhang and WX Fu, MACROMOLECULES, 56, 6482-6491 (2023). (DOI: 10.1021/acs.macromol.3c00784) (abstract)
Effect of Pyramidal Plane II Twinning in Tensile Deformation on Tensile-Compression Yield Asymmetry in Three Orthogonal Directions of Mg Alloy, XH Zhang and JQ Li and Y Shi and HY Yue and Q Chen, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2023). (DOI: 10.1007/s11665-023-08588-9) (abstract)
A systematic molecular dynamics study of the thermal conductivities of polyetherimide/graphene nanocomposites using response surface methodology, M Mansourian-Tabaei and S Jiang and H Alkhateb and AM Lopez and A Al-Ostaz and S Nouranian, POLYMER COMPOSITES, 44, 7557-7570 (2023). (DOI: 10.1002/pc.27645) (abstract)
The influence of force fields on the structure and dynamics of water confined in ZIF-8 from atomistic simulations, J Wang and SJ Xie, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp02075d) (abstract)
Nanoadditives induced enhancement of thermal energy storage properties of molten salt: Insights from experiments and molecular dynamics simulations, L Cui and QS Yu and C Huang and YR Zhang and Y Wang and GS Wei and XZ Du, JOURNAL OF ENERGY STORAGE, 72, 108612 (2023). (DOI: 10.1016/j.est.2023.108612) (abstract)
Indirect Exchange Interaction Leads to Large Lattice Contribution to Magnetocaloric Entropy Change, L Patra and BL Liao, PHYSICAL REVIEW LETTERS, 131, 066703 (2023). (DOI: 10.1103/PhysRevLett.131.066703) (abstract)
Hexagonal boron-carbon fullerene heterostructures; Stable two- dimensional semiconductors with remarkable stiffness, low thermal conductivity and flat bands, B Mortazavi and Y Rémond and HY Fang and T Rabczuk and XY Zhuang, MATERIALS TODAY COMMUNICATIONS, 36, 106856 (2023). (DOI: 10.1016/j.mtcomm.2023.106856) (abstract)
High-temperature active oxidation of nanocrystalline silicon-carbide: A reactive force-field molecular dynamics study, L Capaldi and F Sansoz, ACTA MATERIALIA, 258, 119229 (2023). (DOI: 10.1016/j.actamat.2023.119229) (abstract)
Atomic mechanisms of long-term pyrolysis and gas production in cellulose-oil composite for transformer insulation, GH Qu and ST Li, APPLIED ENERGY, 350, 121695 (2023). (DOI: 10.1016/j.apenergy.2023.121695) (abstract)
Collisional-energy-cascade model for nonthermal velocity distributions of neutral atoms in plasmas, K Fujii, PHYSICAL REVIEW E, 108, 025204 (2023). (DOI: 10.1103/PhysRevE.108.025204) (abstract)
Revealing shear-coupled migration mechanism of a mixed tilt-twist grain boundary at atomic scale, ZW Fang and BY Li and SS Tan and ST Mao and GF Wang, ACTA MATERIALIA, 258, 119237 (2023). (DOI: 10.1016/j.actamat.2023.119237) (abstract)
Atomic insights into thickness-dependent deformation mechanism and mechanical properties of Ag/PMMA ultra-thin nanofilms, GJ Lin and WP Gao and PW Chen and WF Sun and SA Chizhik and AA Makhaniok and GB Melnikova and TA Kuznetsova, NANOSCALE ADVANCES, 5, 4934-4949 (2023). (DOI: 10.1039/d3na00295k) (abstract)
Nonfluorinated Antisolvents for Ultrastable Potassium-Ion Batteries, J Wen and HW Fu and DW Zhang and XM Ma and LC Wu and L Fan and XZ Yu and J Zhou and BA Lu, ACS NANO, 17, 16135-16146 (2023). (DOI: 10.1021/acsnano.3c05165) (abstract)
Ab Initio-Derived Force Field for Amorphous Silica Interfaces for Use in Molecular Dynamics Simulations, HS Senanayake and PN Wimalasiri and SM Godahewa and WH Thompson and JA Greathouse, JOURNAL OF PHYSICAL CHEMISTRY C (2023). (DOI: 10.1021/acs.jpcc.3c02270) (abstract)
Generalized Lagrangian heterogeneous multiscale modelling of complex fluids, N Moreno and M Ellero, JOURNAL OF FLUID MECHANICS, 969, A2 (2023). (DOI: 10.1017/jfm.2023.540) (abstract)
Universal radiation tolerant semiconductor, A Azarov and JG Fernández and JL Zhao and F Djurabekova and H He and R He and O Prytz and L Vines and U Bektas and P Chekhonin and N Klingner and G Hlawacek and A Kuznetsov, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-40588-0) (abstract)
Tribological performance and lubrication mechanism of carbon nitride nanosheets as novel and high-efficiency additives for water lubrication, WW Tang and Z Zhang and CJ Li and HD Liu and YF Li and W Zhu and LC Bai, JOURNAL OF MOLECULAR LIQUIDS, 388, 122721 (2023). (DOI: 10.1016/j.molliq.2023.122721) (abstract)
Heat transfer characteristics in nanochannels with rough walls based on capillary flow: A molecular dynamics study, SN Meng and LQ Zhang and XT Ma and Q Cao and BC Wang and H Gong and Z Cui, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 147, 106983 (2023). (DOI: 10.1016/j.icheatmasstransfer.2023.106983) (abstract)
An atomistic model of aged asphalt guided by the oxidation chemistry of benzylic carbon with application to asphalt rejuvenated with a triglyceride, QH Chang and EAO Iii and S Ghos and M Zaman and LL Huang and XR Wu, CONSTRUCTION AND BUILDING MATERIALS, 400, 132743 (2023). (DOI: 10.1016/j.conbuildmat.2023.132743) (abstract)
Modulating grain boundary-mediated plasticity of high-entropy alloys via chemo-mechanical coupling, XT Li and XZ Tang and YF Guo and HY Li and Y Fan, ACTA MATERIALIA, 258, 119228 (2023). (DOI: 10.1016/j.actamat.2023.119228) (abstract)
Viscosity mechanism of perfluorosulfonic acid-based materials and their application in proton exchange membrane fuel cells, C Feng and J Zheng and Y Wang and CM Zhang and PW Ming, APPLIED MATERIALS TODAY, 34, 101896 (2023). (DOI: 10.1016/j.apmt.2023.101896) (abstract)
Effect of five typical vacancy defects on the tribological behaviors of MoS2 sheet: A molecular dynamics study, BY Wei and N Kong and SL Hu and J Zhang and HT Zhu and DS Li, APPLIED SURFACE SCIENCE, 639, 158175 (2023). (DOI: 10.1016/j.apsusc.2023.158175) (abstract)
FCC-BCC phase transformation induced simultaneous enhancement of tensile strength and ductility at high strain rate in high-entropy alloy, YC Wu and JL Shao, INTERNATIONAL JOURNAL OF PLASTICITY, 169, 103730 (2023). (DOI: 10.1016/j.ijplas.2023.103730) (abstract)
Structural morphology and surface recrystallization properties of GaN nanoparticles with different sizes during sintering, LL Liu and TH Gao and Y Gao and YT Liu and Q Chen and YC Liang and Q Xie and QQ Xiao, CERAMICS INTERNATIONAL, 49, 32292-32300 (2023). (DOI: 10.1016/j.ceramint.2023.07.205) (abstract)
Quantification of Interface Interaction between Fe and Fe x C y via ReaxFF, K Lu and YR He and YW Zhou and WP Guo and Y Yang and YW Li and XD Wen, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 15839-15851 (2023). (DOI: 10.1021/acs.jpcc.3c03762) (abstract)
Investigation of Effect of Platinum Nanoparticle Shape on Oxygen Transport in PEMFC Catalyst Layer Using Molecular Dynamics Simulation, D Kim and J Lim and JH Lee and J Choi and SH Kwon and SD Yim and YJ Sohn and SG Lee, ACS OMEGA, 8, 31801-31810 (2023). (DOI: 10.1021/acsomega.3c02886) (abstract)
Synergism of Surfactant Mixture in Lowering Vapor-Liquid Interfacial Tension, CS Chen and HG Zhang and XR Zhang, LANGMUIR, 39, 11828-11838 (2023). (DOI: 10.1021/acs.langmuir.3c01565) (abstract)
Self-Assembled Nanostructures in Aprotic Ionic Liquids Facilitate Charge Transport at Elevated Pressure, BB Yao and M Paluch and J Paturej and S McLaughlin and A McGrogan and M Swadzba-Kwasny and J Shen and B Ruta and M Rosenthal and JL Liu and D Kruk and Z Wojnarowska, ACS APPLIED MATERIALS & INTERFACES (2023). (DOI: 10.1021/acsami.3c08606) (abstract)
The evolution of solvation symmetry and composition in Zn halide aqueous solutions from dilute to extreme concentrations, D Dhakal and DM Driscoll and N Govind and AG Stack and N Rampal and G Schenter and CJ Mundy and TT Fister and JL Fulton and M Balasubramanian and GT Seidler, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp01559a) (abstract)
Dynamics of chromosome organization in a minimal bacterial cell, BR Gilbert and ZR Thornburg and TA Brier and JA Stevens and F Grünewald and JE Stone and SJ Marrink and Z Luthey-Schulten, FRONTIERS IN CELL AND DEVELOPMENTAL BIOLOGY, 11, 1214962 (2023). (DOI: 10.3389/fcell.2023.1214962) (abstract)
Phase Behavior and Liquid Crystalline Ordering of 2Catenated Molecular Systems, XT Xie and L Wu and H Sun and XZ Yan and XY Zhu, MACROMOLECULES, 56, 6189-6198 (2023). (DOI: 10.1021/acs.macromol.3c00186) (abstract)
High-Throughput Prediction of Thermodynamic Stabilities of Dopant- Defect Clusters at Misfit Dislocations in Perovskite Oxide Heterostructures, C Marzano and PP Dholabhai, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 15988-15999 (2023). (DOI: 10.1021/acs.jpcc.3c02367) (abstract)
Sputtering Behavior of P3HT under Low-Energy Monoatomic Projectile Bombardment: Insights from Molecular Dynamics Simulations, S Louerdi and T Mouhib and M Kanski and Z Postawa, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 15785-15796 (2023). (DOI: 10.1021/acs.jpcc.3c03203) (abstract)
Effects of surfactant adsorption on the wettability and friction of biomimetic surfaces, E Weiand and F Rodriguez-Ropero and Y Roiter and PH Koenig and S Angioletti-Uberti and D Dini and JP Ewen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 21916-21934 (2023). (DOI: 10.1039/d3cp02546b) (abstract)
Semi-supervised generative approach to chemical disorder: application to point-defect formation in uranium-plutonium mixed oxides, MJ Karcz and L Messina and E Kawasaki and S Rajaonson and D Bathellier and M Nastar and T Schuler and E Bourasseau, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp02790b) (abstract)
Dynamics of Motility-Induced Clusters: Coarsening beyond Ostwald Ripening, CB Caporusso and LF Cugliandolo and P Digregorio and G Gonnella and D Levis and A Suma, PHYSICAL REVIEW LETTERS, 131, 068201 (2023). (DOI: 10.1103/PhysRevLett.131.068201) (abstract)
Tuning the reactivity of Ni/MoS2 membrane for efficient methane pyrolysis and hydrogen production: A multi-scale study, WJ Zhou and WX Zhou and HY Qiu and D Li and Y Zhang and MS Ahmad and K Sibudjing, ENERGY CONVERSION AND MANAGEMENT, 293, 117476 (2023). (DOI: 10.1016/j.enconman.2023.117476) (abstract)
Molecular dynamic simulations of the martensitic transformation for the dual-phase structure and dislocation activities in Ti80 alloys, P Wang and Y Cao and DX Zhou and M Li and K Jiang and HF Zhou and P Qu and HT Wang, MECHANICS OF MATERIALS, 185, 104753 (2023). (DOI: 10.1016/j.mechmat.2023.104753) (abstract)
Nanoscale soil-water retention mechanism of unsaturated clay via MD and machine learning, Z Zhang and XY Song, COMPUTERS AND GEOTECHNICS, 163, 105678 (2023). (DOI: 10.1016/j.compgeo.2023.105678) (abstract)
Interactions between ?-alumina surfaces in water and aqueous salt solutions, O Drecun and C Bernardini and M Sarwar and A Striolo, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 676, 132152 (2023). (DOI: 10.1016/j.colsurfa.2023.132152) (abstract)
Zero-point quantum diffusion of protons in the hydrogen-rich superconductor LaH10 from first principles, XJ Qin and HY Wu and GY Shi and C Zhang and PH Jiang and ZC Zhong, PHYSICAL REVIEW B, 108, 064102 (2023). (DOI: 10.1103/PhysRevB.108.064102) (abstract)
Mechanism-informed constitutive modeling of molecular crystal cyclotetramethylene tetranitramine (β-HMX), ZC Zhang and M Khan and CR Picu, INTERNATIONAL JOURNAL OF PLASTICITY, 169, 103722 (2023). (DOI: 10.1016/j.ijplas.2023.103722) (abstract)
Scattering evidence of positional charge correlations in polyelectrolyte complexes, YN Fang and AM Rumyantsev and AE Neitzel and HY Liang and WT Heller and PF Nealey and MV Tirrell and JJ de Pablo, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2302151120 (2023). (DOI: 10.1073/pnas.2302151120) (abstract)
The incorporation of xenon at point defects and bubbles in uranium mononitride, JJ Li and N Zagni and WD Neilson and RL Gray and ST Murphy, JOURNAL OF NUCLEAR MATERIALS, 586, 154656 (2023). (DOI: 10.1016/j.jnucmat.2023.154656) (abstract)
Simplified atomistic based kinetic model for swelling prediction, A Yanilkin, JOURNAL OF NUCLEAR MATERIALS, 586, 154640 (2023). (DOI: 10.1016/j.jnucmat.2023.154640) (abstract)
Engineering Radioactive Microspheres for Intra-Arterial Brachytherapy Using Radiation-Induced Graft Polymerization, X Xu and H Chen and ZW Zhao and YJ Wang and P He and HW Cheng and X Gao and YS Shi and YS Li and JX Huang and YS Peng and CC Chu and Y Zhang and C Liu and B Li and JS Mao and HJ Ma and G Liu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202306215) (abstract)
Toughening oxide glasses through paracrystallization, H Tang and Y Cheng and XH Yuan and K Zhang and A Kurnosov and Z Chen and WE Xiao and HS Jeppesen and M Etter and T Liang and ZD Zeng and F Wang and HZ Fei and L Wang and SB Han and MS Wang and G Chen and HW Sheng and T Katsura, NATURE MATERIALS, 22, 1189-+ (2023). (DOI: 10.1038/s41563-023-01625-x) (abstract)
Analysis of Anisotropic Growth and Defect Development of Hexagonal GaN under Atomic Simulation, YH Wang and LX Li and TH Gao and Y Gao and YT Liu and Q Xie, CRYSTAL GROWTH & DESIGN, 23, 6876-6884 (2023). (DOI: 10.1021/acs.cgd.3c00701) (abstract)
DeePMD-kit v2: A software package for deep potential models, JZ Zeng and D Zhang and DH Lu and PH Mo and ZY Li and YX Chen and M Rynik and LA Huang and ZY Li and SC Shi and YZ Wang and HT Ye and P Tuo and JB Yang and Y Ding and YF Li and D Tisi and QY Zeng and H Bao and Y Xia and JM Huang and K Muraoka and YB Wang and JH Chang and FB Yuan and SL Bore and C Cai and YN Lin and B Wang and JY Xu and JX Zhu and CX Luo and YZ Zhang and REA Goodall and WS Liang and AK Singh and SK Yao and JC Zhang and R Wentzcovitch and JQ Han and J Liu and WL Jia and DM York and WA E and R Car and LF Zhang and H Wang, JOURNAL OF CHEMICAL PHYSICS, 159, 054801 (2023). (DOI: 10.1063/5.0155600) (abstract)
MBX: A many-body energy and force calculator for data-driven many-body simulations, M Riera and C Knight and EF Bull-Vulpe and XY Zhu and H Agnew and DGA Smith and AC Simmonett and F Paesani, JOURNAL OF CHEMICAL PHYSICS, 159, 054802 (2023). (DOI: 10.1063/5.0156036) (abstract)
Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point, PM Piaggi and TG Gartner and R Car and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 159, 054502 (2023). (DOI: 10.1063/5.0159288) (abstract)
?-Learning applied to coarse-grained homogeneous liquids, A Khot and BM Savoie, JOURNAL OF CHEMICAL PHYSICS, 159, 054104 (2023). (DOI: 10.1063/5.0157742) (abstract)
Competition between full slip and twinning in BCC-Fe: Effect of preloaded stress and temperature, J Veerababu and A Nagesha, JOURNAL OF APPLIED PHYSICS, 134, 055102 (2023). (DOI: 10.1063/5.0154055) (abstract)
Deformation insensitive thermal conductance of the designed Si metamaterial, LN Yang and Q Zhang and GK Hu and N Yang, APPLIED PHYSICS LETTERS, 123, 062201 (2023). (DOI: 10.1063/5.0158794) (abstract)
Distinct nucleation and propagation of prismatic dislocation loop arrays in Ni and medium-entropy CrCoNi alloy: Insights from molecular dynamics simulations, P Zhou and F Shuang and RH Shi, MATERIALS TODAY COMMUNICATIONS, 36, 106791 (2023). (DOI: 10.1016/j.mtcomm.2023.106791) (abstract)
Bridging adsorption behavior of confined CH4-CO2 binary mixtures across scales, LF Liu and YL Zhao and MY Luo and LH Zhang and SA Aryana, FUEL, 354, 129310 (2023). (DOI: 10.1016/j.fuel.2023.129310) (abstract)
Atomic-scale insights into the tribochemical wear of diamond on quartz surfaces, JS Bhamra and JP Ewen and CA Latorre and JAR Bomidi and MW Bird and D Dini, APPLIED SURFACE SCIENCE, 639, 158152 (2023). (DOI: 10.1016/j.apsusc.2023.158152) (abstract)
Tunable, Wide-Temperature, and Macroscale Superlubricity Enabled by Nanoscale Van Der Waals Heterojunction-to-Homojunction Transformation, X Yang and RY Li and YF Wang and JY Zhang, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202303580) (abstract)
Length Large lattice mismatch of nanocomposite coating: In-situ establishment of MoS2 by precursor and desulfurization reaction, ZH Yang and BK Ning and YN Chen and QY Zhao and YK Xu and GR Gao and YF Tang and YQ Zhao and HF Zhan, APPLIED SURFACE SCIENCE, 639, 158147 (2023). (DOI: 10.1016/j.apsusc.2023.158147) (abstract)
Effect of the thickness of amorphous silicon intermediate layer on the thermal transport of silicon/diamond interface, YF Qu and J Yuan and NK Deng and WB Hu and SL Wu and HX Wang, RESULTS IN PHYSICS, 52, 106827 (2023). (DOI: 10.1016/j.rinp.2023.106827) (abstract)
Structural evolution of in-plane hybrid graphene/hexagonal boron nitride heterostructure upon heating, HTT Nguyen, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 125, 108579 (2023). (DOI: 10.1016/j.jmgm.2023.108579) (abstract)
Seawater pervaporation through carbon honeycomb membrane: A molecular dynamics study, LB Yang and LY Feng and B Liu and QH Fang and K Zhou, DESALINATION, 565, 116889 (2023). (DOI: 10.1016/j.desal.2023.116889) (abstract)
kMCpy: A python package to simulate transport properties in solids with kinetic Monte Carlo, ZY Deng and TP Mishra and WH Xie and DA Saeed and GS Gautam and P Canepa, COMPUTATIONAL MATERIALS SCIENCE, 229, 112394 (2023). (DOI: 10.1016/j.commatsci.2023.112394) (abstract)
Molecular-Level Insights into Adsorption and Diffusion Properties of CO and CO2 on Pt-Supported Graphene, CL Qiu and SW Deng and FC Huan and Y Sun and ZH Yao and SB Wang and ZY Pan and JG Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 16117-16124 (2023). (DOI: 10.1021/acs.jpcc.3c03199) (abstract)
Exploring the 3D Conformation of Hard-Core Soft-Shell Particles Adsorbed at a Fluid Interface, J Vialetto and F Camerin and SN Ramakrishna and E Zaccarelli and L Isa, ADVANCED SCIENCE (2023). (DOI: 10.1002/advs.202303404) (abstract)
High Moisture-Barrier Performance of Double-Layer Graphene Enabled by Conformal and Clean Transfer, Q Lu and HT Zhong and XC Sun and MP Shang and WL Liu and CF Zhou and ZN Hu and ZF Shi and YQ Zhu and XT Liu and YX Zhao and JH Liao and XT Zhang and ZY Lian and YQ Song and LZ Sun and KC Jia and JB Yin and XD Zhang and Q Xie and WJ Yin and L Lin and ZF Liu, NANO LETTERS (2023). (DOI: 10.1021/acs.nanolett.3c02453) (abstract)
Oscillating electric field-induced water blocking breakthrough to facilitate CO2 miscible flooding, TY Wang and WH Wang and WY Liu and H Zhang and WJ Fang and B Liu, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2023.2241933) (abstract)
FRP-soil interfacial mechanical properties with molecular dynamics simulations: Insights into friction and creep behavior, WQ Xu and ZY Yin and YY Zheng, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, 47, 2951-2967 (2023). (DOI: 10.1002/nag.3607) (abstract)
Controlling surface cation segregation in a double perovskite for oxygen anion transport in high temperature energy conversion devices, J Kala and U Anjum and BK Mani and MA Haider, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 22022-22031 (2023). (DOI: 10.1039/d3cp00827d) (abstract)
Predicted viscosity of liquid HMX up to 40 GPa, MP Kroonblawd and S Bastea and HK Springer, PROPELLANTS EXPLOSIVES PYROTECHNICS, 48 (2023). (DOI: 10.1002/prep.202300058) (abstract)
Using Nitroxides to Enhance Carbon Fiber Interfacial Adhesion and as an Anchor for "Graft to" Surface Modification Strategies, DJ Eyckens and JL Adcock and JP Blinco and KE Fairfull-Smith and J Harris and F Vukovic and SY He and B Dharmasiri and TR Walsh and PS Francis and A Hendlmeier and LC Henderson, MACROMOLECULAR RAPID COMMUNICATIONS (2023). (DOI: 10.1002/marc.202300274) (abstract)
Volatile Organic Compounds Adsorption Capacities of Zeolite/Activated Carbon Composites Formed by Electrostatic Self-Assembly, DC Liang and FQ Yu and Q Xie and QP Chen and Y Liu and YH Zheng and KP Zhu and ZJ Zhang and J Liu and X Zhu and JC Liu and ZH Zhu, ACS APPLIED MATERIALS & INTERFACES, 15, 38781-38794 (2023). (DOI: 10.1021/acsami.3c06686) (abstract)
Effects of atomic size mismatch on glass transition decoupling in high- entropy metallic glasses, TQ Li and HX Zong and FH Zhao and XD Ding and T Lookman and J Sun, ACTA MATERIALIA, 257, 119196 (2023). (DOI: 10.1016/j.actamat.2023.119196) (abstract)
Equation of state for helium-xenon gas mixture studied by molecular dynamics simulations, L Van Brutzel and E Castelier, JOURNAL OF NUCLEAR MATERIALS, 586, 154654 (2023). (DOI: 10.1016/j.jnucmat.2023.154654) (abstract)
Combined experiments and atomistic simulations for understanding the effect of ZnO on the sodium silicate and sodium borosilicate glass network, P Sahu and SM Ali and KT Shenoy and A Arvind and G Sugilal and CP Kaushik, JOURNAL OF NON-CRYSTALLINE SOLIDS, 618, 122550 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122550) (abstract)
Insights from molecular dynamics into the chemistry-structure relationships of calcium aluminosilicate glasses, ML Liu and S Panda and P Suraneni and LR Pestana, JOURNAL OF NON-CRYSTALLINE SOLIDS, 618, 122545 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122545) (abstract)
Cross-plane thermal transport in multiplayer graphene/h-BN van der Waals heterostructures: The role of interface morphology, YZ Yang and J Ma and QX Pei and J Yang and YY Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 216, 124558 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124558) (abstract)
Nature of the Amorphous-Amorphous Interfaces in Solid-State Batteries Revealed Using Machine-Learned Interatomic Potentials, CH Wang and M Aykol and T Müller, CHEMISTRY OF MATERIALS, 35, 6346-6356 (2023). (DOI: 10.1021/acs.chemmater.3c00993) (abstract)
Phase Transformation in Al/Zn Multilayers during Mechanical Alloying, C Chen and JJ Yu and JY Lu and J Zhang and X Su and CH Qian and YL Chen and WX Ji and MP Liu, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 36, 1709-1718 (2023). (DOI: 10.1007/s40195-023-01586-9) (abstract)
Transcription modulates chromatin dynamics and locus configuration sampling, G Forte and A Buckle and S Boyle and D Marenduzzo and N Gilbert and CA Brackley, NATURE STRUCTURAL & MOLECULAR BIOLOGY, 30, 1275-+ (2023). (DOI: 10.1038/s41594-023-01059-8) (abstract)
Acid Radical Tolerance of Silane Coatings on Calcium Silicate Hydrate Surfaces in Aggressive Environments: The Role of Nitrate/Sulfate Ratio, JL Jiang and SC Li and MH Wang and DS Hou and JH Hu and J Zhang and YJ Geng and HL Xie and MJ Hu and ZJ Liu, LANGMUIR, 39, 11304-11316 (2023). (DOI: 10.1021/acs.langmuir.3c00997) (abstract)
Deep Potential Molecular Dynamics Study of Chapman-Jouguet Detonation Events of Energetic Materials, JD Zhang and W Guo and YG Yao, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 7141-7148 (2023). (DOI: 10.1021/acs.jpclett.3c01392) (abstract)
Molecular insights into the temperature and pressure dependence of mechanical behavior and dynamics of Na-montmorillonite clay, S Ghazanfari and A Alesadi and YC Liao and YD Zhang and WJ Xia, NANOSCALE ADVANCES, 5, 5449-5459 (2023). (DOI: 10.1039/d3na00365e) (abstract)
Catalytic effect of graphene on the inversion of corannulene using a continuum approach with the Lennard-Jones potential, P Sripaturad and A Karton and K Stevens and N Thamwattana and D Baowan and BJ Cox, NANOSCALE ADVANCES, 5, 4571-4578 (2023). (DOI: 10.1039/d3na00349c) (abstract)
Scalable integration of hybrid high-κ dielectric materials on two-dimensional semiconductors, YS Xu and T Liu and KL Liu and YH Zhao and L Liu and PH Li and AM Nie and LX Liu and J Yu and X Feng and FW Zhuge and HQ Li and XR Wang and TY Zhai, NATURE MATERIALS, 22 (2023). (DOI: 10.1038/s41563-023-01626-w) (abstract)
Elucidating the impact of chemical variability on the nano-structure of Fe-rich slags, C Siakati and J Vekeman and F Tielens and D Seveno and Y Pontikes, JOURNAL OF NON-CRYSTALLINE SOLIDS, 618, 122541 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122541) (abstract)
Mechanical properties and role of 2D alkynyl carbon monolayers in the progress of lithium-air batteries, N Ertekin and S Rezaee and B Azizi, JOURNAL OF ENERGY STORAGE, 72, 108558 (2023). (DOI: 10.1016/j.est.2023.108558) (abstract)
Cluster structure of ultrahard fullerite revealed by Raman spectroscopy, F Khorobrykh and S Klimin and B Kulnitskiy and FN Jalolov and A Kvashnin and A Eliseev and A Kirichenko and V Prenas and V Denisov and N Mel'nik and P Sorokin and M Popov, CARBON, 214, 118314 (2023). (DOI: 10.1016/j.carbon.2023.118314) (abstract)
Knee joint biomechanics and cartilage damage prediction during landing: A hybrid MD-FE-musculoskeletal modeling, M Adouni and F Alkhatib and A Gouissem and TR Faisal, PLOS ONE, 18 (2023). (DOI: 10.1371/journal.pone.0287479) (abstract)
Planar slip triggered by successive dislocation-precipitate interaction in titanium alloys, H Guo and M Zhang and D Xu and J Zhang and J Qiu and Z Meng and S Zheng and Y Ma and H Wang and R Yang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 882, 145468 (2023). (DOI: 10.1016/j.msea.2023.145468) (abstract)
Sorption-Deformation Interplay in Hierarchical Porous Polymeric Structures Composed of a Slit Pore in an Amorphous Matrix, LJ Hua and C Zhang and A Shomali and B Coasne and D Derome and J Carmeliet, LANGMUIR, 39, 11345-11356 (2023). (DOI: 10.1021/acs.langmuir.3c01103) (abstract)
Reversible Thermal Conductivity Switching Using Flexible Metal-Organic Frameworks, H Babaei and KR Meihaus and JR Long, CHEMISTRY OF MATERIALS, 35, 6220-6226 (2023). (DOI: 10.1021/acs.chemmater.3c00496) (abstract)
Molecular Modeling of Water-in-Salt Electrolytes: A Comprehensive Analysis of Polarization Effects and Force Field Parameters in Molecular Dynamics Simulations, M Rezaei and S Sakong and A Gross, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5712-5730 (2023). (DOI: 10.1021/acs.jctc.3c00171) (abstract)
Relationship of the Molecular Structure and Transport Properties of Imide-Based Lithium Salts of "Acetonitrile/Water-in-Salt" Electrolytes, XY Liu and SC Lee and S Seifert and RE Winans and Y Z and T Li, CHEMISTRY OF MATERIALS, 35, 6415-6422 (2023). (DOI: 10.1021/acs.chemmater.3c01148) (abstract)
Tailoring the Selectivity of 1,3-Butadiene versus 1-Butene Adsorption on Pt(111) by Ultrathin Ionic Liquid Films, L Winter and S Trzeciak and C Fernández and S Massicot and T Talwar and F Maier and D Zahn and HP Steinrück, ACS CATALYSIS, 13, 10866-10877 (2023). (DOI: 10.1021/acscatal.3c02126) (abstract)
Mixed precision support in HPC applications: What about reliability?, A Netti and Y Peng and P Omland and M Paulitsch and J Parra and G Espinosa and U Agarwal and ABH Chan and K Pattabiraman, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 181, 104746 (2023). (DOI: 10.1016/j.jpdc.2023.104746) (abstract)
Nanoscale contact state design for nodal energy transfer at crossed Ag nanowires, M Kang and H Lee and S Hong and J Choi, EXTREME MECHANICS LETTERS, 63, 102059 (2023). (DOI: 10.1016/j.eml.2023.102059) (abstract)
Effect of oil-based drilling fluid on the evolution of friction interface: A reactive molecular dynamics study at different temperatures, YY Luo and XH Zhu and YH Liu and XW Wang and H Zhang and B Li and Y Peng, TRIBOLOGY INTERNATIONAL, 188, 108820 (2023). (DOI: 10.1016/j.triboint.2023.108820) (abstract)
A method for coarse graining fluctuation velocities in granular flows, NS Ray and D Khakhar, GRANULAR MATTER, 25, 46 (2023). (DOI: 10.1007/s10035-023-01338-7) (abstract)
Computational study on the effect of aspect ratio on Young's modulus of boron nitride nanosheets, N Kumari and SK Sarangi, PHYSICA SCRIPTA, 98, 085004 (2023). (DOI: 10.1088/1402-4896/acdccd) (abstract)
Prediction of ionic conductivity from adiabatic heating in non- equilibrium molecular dynamics on various test systems, P Ungerer and B Minisini, JOURNAL OF MOLECULAR MODELING, 29, 234 (2023). (DOI: 10.1007/s00894-023-05640-2) (abstract)
A molecular dynamics study on the thermal properties of lithiated silicon nanowires, F Hasheminia and Y Bahari and A Rajabpour, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 546 (2023). (DOI: 10.1007/s00339-023-06823-7) (abstract)
Interfaces in reinforced epoxy resins: from molecular scale understanding towards mechanical properties, J Konrad and D Zahn, JOURNAL OF MOLECULAR MODELING, 29, 243 (2023). (DOI: 10.1007/s00894-023-05654-w) (abstract)
Overview of emerging hybrid and composite materials for space applications, JC Ince and M Peerzada and LD Mathews and AR Pai and A Al-qatatsheh and S Abbasi and Y Yin and N Hameed and AR Duffy and AK Lau and NV Salim, ADVANCED COMPOSITES AND HYBRID MATERIALS, 6, 130 (2023). (DOI: 10.1007/s42114-023-00678-5) (abstract)
Shock Wave-Induced Dynamic Mechanical Behavior of Calcium Silicate Aluminate Hydrate at the Molecular Scale, P Shi and YX Lin and T Guo and MX Fang and C Wang and YM Tu and G Sas and L Elfgren, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 35, 04023232 (2023). (DOI: 10.1061/JMCEE7.MTENG-15003) (abstract)
Amorphous cis-1,4-polybutadiene P-V-T properties from atomistic simulations, A Shamsieva and I Piyanzina and B Minisini, JOURNAL OF MOLECULAR MODELING, 29, 249 (2023). (DOI: 10.1007/s00894-023-05658-6) (abstract)
Molecular Insight into the Formation and Fracture Process of Sodium Aluminosilicate Hydrate Gels, DS Hou and MQ Sun and MH Wang and XM Wan and Z Chen and XP Wang and Y Zhang and P Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 15542-15555 (2023). (DOI: 10.1021/acs.jpcc.3c02632) (abstract)
Structure and self-diffusivity of alkali-halide electrolytes in neutral and charged graphene nanochannels, E Rezlerová and F Moucka and M Predota and M Lisal, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 21579-21594 (2023). (DOI: 10.1039/d3cp03027j) (abstract)
Multiscale Reactive Model for 1,3,5-Triamino-2,4,6-trinitrobenzene Inferred by Reactive MD Simulations and Unsupervised Learning, P Lafourcade and JB Maillet and J Roche and M Sakano and BW Hamilton and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 15556-15572 (2023). (DOI: 10.1021/acs.jpcc.3c02678) (abstract)
Interfacial mechanical properties of periodic wrinkled graphene/polyethylene nanocomposite, F Liu and Y Zhu and RY Wu and LD Zhang and R Zou and SB Zhou and HM Ning and N Hu and C Yan, PHYSICA SCRIPTA, 98, 085955 (2023). (DOI: 10.1088/1402-4896/ace93c) (abstract)
Impact of flexibility on the aggregation of polymeric macromolecules, S Emamyari and M Mirzaei and S Mohammadinejad and D Fazli and H Fazli, EUROPEAN PHYSICAL JOURNAL E, 46, 66 (2023). (DOI: 10.1140/epje/s10189-023-00324-4) (abstract)
Shock compression of semiflexible polymers, DA Vega and P Lance and E Zorzi and RA Register and LR Gómez, SOFT MATTER, 19, 6131-6139 (2023). (DOI: 10.1039/d3sm00765k) (abstract)
Understanding the Effect of Grain Boundaries on the Mechanical Properties of Epoxy/Graphene Composites, QY Ding and N Ding and XF Chen and WY Guo and F Zairi, POLYMERS, 15, 3218 (2023). (DOI: 10.3390/polym15153218) (abstract)
Thermal Conductivity of 3C/4H-SiC Nanowires by Molecular Dynamics Simulation, KL Yin and LP Shi and XL Ma and YS Zhong and MW Li and XD He, NANOMATERIALS, 13, 2196 (2023). (DOI: 10.3390/nano13152196) (abstract)
The Effect of the Cu Interlayer on the Interfacial Microstructure and Mechanical Properties of Al/Fe Bimetal by Compound Casting, SY Liu and H Xu and BH Zhang and GW Zhang and L Bai and HQ Song and D Zhang and C Chang and H Yu and CL Yang, MATERIALS, 16, 5469 (2023). (DOI: 10.3390/ma16155469) (abstract)
Polyelectrolyte Gels: Swelling and Deswelling upon Nonlinear Deformations, ZL Wang and Y Tian and AV Dobrynin, MACROMOLECULES, 56, 6543-6551 (2023). (DOI: 10.1021/acs.macromol.3c01034) (abstract)
Interaction, Insensitivity and Thermal Conductivity of CL-20/TNT-Based Polymer-Bonded Explosives through Molecular Dynamics Simulation, SS Li and QL Li and JJ Xiao, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 12067 (2023). (DOI: 10.3390/ijms241512067) (abstract)
Development of Molecular Dynamics and Research Progress in the Study of Slag, CG Zhou and JY Li and SH Wang and JJ Zhao and LQ Ai and QG Chen and QY Chen and DG Zhao, MATERIALS, 16, 5373 (2023). (DOI: 10.3390/ma16155373) (abstract)
Amorphous SiO2 Surface Irregularities and their Influence on Liquid Molecule Adsorption by Molecular Dynamics Analysis, M Takayanagi and N Fujiwara and R Seki and M Sato and Y Okuno, ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 12, 083003 (2023). (DOI: 10.1149/2162-8777/acec0e) (abstract)
Ultralow-energy amorphization of contaminated silicon samples investigated by molecular dynamics, GRN Defoort-Levkov and A Bahm and P Philipp, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 14, 834-849 (2023). (DOI: 10.3762/bjnano.14.68) (abstract)
Phase transition and thermal conductivity study of perovskite compounds SrBo3 (B = Zr and Hf) using PHONO3PY code for application as thermal barrier coatings, P Zhang and W Ma and CN Zhang and YY Li and Y Bai and HY Dong and ZC Xu and CW Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 601 (2023). (DOI: 10.1007/s00339-023-06831-7) (abstract)
Molecular Processes Leading to Shear Banding in Entangled Polymeric Solutions, M Boudaghi and BJ Edwards and B Khomami, POLYMERS, 15, 3264 (2023). (DOI: 10.3390/polym15153264) (abstract)
Morphology evolution and dynamics of sliding nanodroplets under external forces: A molecular dynamics study, WB Liu and JG Zhang and H Liu, PHYSICS OF FLUIDS, 35, 082010 (2023). (DOI: 10.1063/5.0157835) (abstract)
Closed-loop cathode recycling in solid-state batteries enabled by supramolecular electrolytes, J Bae and ZY Zhu and JJ Yan and DM Kim and Y Ko and A Jain and BA Helms, SCIENCE ADVANCES, 9, eadh9020 (2023). (DOI: 10.1126/sciadv.adh9020) (abstract)
Thermophoresis of nanoparticles in the transition regime, WW Liu and J Wang and GD Xia and ZG Li, PHYSICS OF FLUIDS, 35, 083316 (2023). (DOI: 10.1063/5.0161744) (abstract)
A comprehensive study of pyrolysis characteristics of silicone-modified phenolic aerogel matrix Nanocomposites: Kinetic Analysis, ReaxFF MD Simulations, and ANN prediction, J Xiao and GD Fang and XY Jin and B Wang and SH Meng, CHEMICAL ENGINEERING JOURNAL, 472, 145049 (2023). (DOI: 10.1016/j.cej.2023.145049) (abstract)
Enhanced interlaminar fracture toughness of CF/PEEK laminates by interleaving CNT-decorated PEEK films, XK Wang and W Jiang and Q He and C Chen and MH Zhang and ZG Huang and HM Zhou, POLYMER TESTING, 126, 108159 (2023). (DOI: 10.1016/j.polymertesting.2023.108159) (abstract)
Reactive molecular dynamics simulation and chemical kinetic modeling of ammonia/methane co-combustion, Y Guo and H Shi and H Liu and YQ Xie and YL Guan, FUEL, 354, 129341 (2023). (DOI: 10.1016/j.fuel.2023.129341) (abstract)
Glass transition temperatures of binary oxides from ab initio simulations, K Prasai and R Bassiri and HP Cheng and MM Fejer, APL MATERIALS, 11, 081113 (2023). (DOI: 10.1063/5.0156863) (abstract)
Barrier-free predictions of short-range ordering/clustering kinetics in binary FCC solid solutions, A Abu-Odeh and BP Uberuaga and M Asta, ACTA MATERIALIA, 257, 119185 (2023). (DOI: 10.1016/j.actamat.2023.119185) (abstract)
Electrolytes with moderate lithium polysulfide solubility for high- performance long- calendar- life lithium-sulfur batteries, X Gao and Z Yu and JY Wang and XL Zheng and YS Ye and HX Gong and X Xiao and YF Yang and YL Chen and SE Bone and LC Greenburg and P Zhang and HC Su and J Affeld and ZN Bao and Y Cui, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2301260120 (2023). (DOI: 10.1073/pnas.2301260120) (abstract)
Rarefied gas-surface interaction under multi-incidence parameter coupling conditions: A molecular dynamics simulation, Q Miao and LQ Li and XC Pi and Y Qiu and M Fang, PHYSICS OF FLUIDS, 35, 082113 (2023). (DOI: 10.1063/5.0158715) (abstract)
Interaction of 1/2<111> interstitial dislocation loop with hydrogen and helium in tungsten: molecular dynamics simulation, BC Xu and XC Li and JL Wang and YW Li and XD Pan and YM Lyu and HS Zhou and GN Luo, MATERIALS RESEARCH EXPRESS, 10, 086509 (2023). (DOI: 10.1088/2053-1591/acf0a0) (abstract)
Insights into the microstructure, property, and metallurgy mechanism of 93WNiFe/steel diffusion bonding joint utilizing a NiFeW solid solution interlayer, Z Zhang and JW Qu and ZH Zhang and JH Huang and SH Chen and Z Ye and J Yang, MATERIALS CHARACTERIZATION, 204, 113220 (2023). (DOI: 10.1016/j.matchar.2023.113220) (abstract)
Molecular Dynamic Simulation and Experiment Validation on the Diffusion Behavior of Diffusion Welded Fe-Ti by Hot Isostatic Pressing Process, C Gu and S Zeng and WL Peng and GQ You and JH Zhao and YJ Wang, MATERIALS, 16, 5626 (2023). (DOI: 10.3390/ma16165626) (abstract)
Over- and Undercoordinated Atoms as a Source of Electron and Hole Traps in Amorphous Silicon Nitride (a-Si3N4), C Wilhelmer and D Waldhoer and L Cvitkovich and D Milardovich and M Waltl and T Grasser, NANOMATERIALS, 13, 2286 (2023). (DOI: 10.3390/nano13162286) (abstract)
Modified Taylor Impact Tests with Profiled Copper Cylinders: Experiment and Optimization of Dislocation Plasticity Model, ES Rodionov and VV Pogorelko and VG Lupanov and PN Mayer and AE Mayer, MATERIALS, 16, 5602 (2023). (DOI: 10.3390/ma16165602) (abstract)
The Shock-Induced Deformation and Spallation Failure of Bicrystal Copper with a Nanoscale Helium Bubble via Molecular Dynamics Simulations, Q Zhu and JL Shao and P Wang, NANOMATERIALS, 13, 2308 (2023). (DOI: 10.3390/nano13162308) (abstract)
In Situ Observation of High Bending Strain Recoverability in Au Nanowires, LY Kong and G Cao and HF Zhou and JW Wang, CRYSTALS, 13, 1159 (2023). (DOI: 10.3390/cryst13081159) (abstract)
Structure and Properties of Water in a New Model of the 10-A Phase: Classical and Ab Initio Atomistic Computational Modeling, EV Tararushkin and GS Smirnov and AG Kalinichev, MINERALS, 13, 1018 (2023). (DOI: 10.3390/min13081018) (abstract)
Revealing the Thermodynamic Characteristics, Bonding Behavior, and Failure Patterns of the Asphalt-Aggregate Interface Containing SBS/CNT Micronanoparticles at the Molecular Scale, RR Wang and YC Cai and JL Li and M Zhai and XF Wang, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 35, 04023253 (2023). (DOI: 10.1061/JMCEE7.MTENG-15733) (abstract)
Molecular dynamics study on nanoscale scratch characteristics of FeNiCrCoAl high-entropy alloy, L Luo and JZ Wu, AIP ADVANCES, 13, 085227 (2023). (DOI: 10.1063/5.0166053) (abstract)
Fluctuotaxis: Nanoscale directional motion away from regions of fluctuation, Y Chen and FY Zhu and JT Leng and TQ Ying and JW Jiang and Q Zhou and TC Chang and WL Guo and HJ Gao, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2220500120 (2023). (DOI: 10.1073/pnas.2220500120) (abstract)
Molecular Simulation of Water Structure in Narrow Slitlike Pores, YD Fomin and EN Tsiok and SA Bobkov and VN Ryzhov, COLLOID JOURNAL, 85, 605-628 (2023). (DOI: 10.1134/S1061933X23600525) (abstract)
Unraveling the influence of surface roughness on oil displacement by Janus nanoparticles, YH Chang and SB Xiao and R Ma and ZL Zhang and JY He, PETROLEUM SCIENCE, 20, 2512-2520 (2023). (DOI: 10.1016/j.petsci.2023.02.006) (abstract)
Coexistence of slow and fast dynamics in interfacial water around a carbon nanotube, Y Kioka and T Hara and Y Maekawa and K Sasaoka and Y Homma and T Yamamoto, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, 085003 (2023). (DOI: 10.35848/1347-4065/aced75) (abstract)
Atomistic Modeling of Symmetric and Asymmetric Σ5 (001) Tilt Grain Boundaries in Niobium: Structure, Energy, Point Defects, and Grain- Boundary Self-Diffusion, ME Stupak and MG Urazaliev and VV Popov, PHYSICS OF METALS AND METALLOGRAPHY, 124, 801-806 (2023). (DOI: 10.1134/S0031918X23601105) (abstract)
Study on micro-crack propagation mechanism in different positions of single crystal titanium at nanoscale, JY Li and ZX Zheng and X Zang and YX Sun and LG Dong and JH Liu, MATERIALS TODAY COMMUNICATIONS, 36, 106562 (2023). (DOI: 10.1016/j.mtcomm.2023.106562) (abstract)
Adsorption and migration of Cs and Na ions in geopolymers and zeolites, E Duque-Redondo and K Yamada and E Masoero and JB Prieto and H Manzano, MATERIALS TODAY COMMUNICATIONS, 36, 106496 (2023). (DOI: 10.1016/j.mtcomm.2023.106496) (abstract)
Effect of Many-Particle Interactions on the Transport Properties of Low-Energy Ions in Carbon Nanotubes, EA Vorobyeva and AV Stepanov and AP Evseev, MOSCOW UNIVERSITY PHYSICS BULLETIN, 78, 551-556 (2023). (DOI: 10.3103/S0027134923040227) (abstract)
Depicting Defects in Metallic Glasses by Atomic Vibrational Entropy, XQ Lu and SD Feng and L Li and LM Wang and RP Liu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 6998-7006 (2023). (DOI: 10.1021/acs.jpclett.3c01674) (abstract)
Thermal Conductivity of Water at Extreme Conditions, CZ Zhang and M Puligheddu and LF Zhang and R Car and G Galli, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 7011-7017 (2023). (DOI: 10.1021/acs.jpcb.3c02972) (abstract)
Electronegativity Force Field for Prediction of Elastic Moduli, CB Zhang and EL Gao, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 6628-6634 (2023). (DOI: 10.1021/acs.jpca.3c03173) (abstract)
Atomic Local Ordering and Alloying Effects on the Mg3(Sb1-x Bi x )2 Thermoelectric Material, P Ouyang and MH Yuan and PB Tang and Q Zhang and SH Liu and J Shuai and XG Li, ACS APPLIED MATERIALS & INTERFACES, 15, 37554-37562 (2023). (DOI: 10.1021/acsami.3c07801) (abstract)
Comparison of Friction Parametrization from Dynamics and Material Properties for a Coarse-Grained Polymer Melt, LC Johnson and F Phelan, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 7054-7069 (2023). (DOI: 10.1021/acs.jpcb.3c03273) (abstract)
Molecular Dynamics Simulation of Hygroscopic Aging Effects in Epoxy Polymer, MFN Taufique and M Losada and S Hamel and N Goldman and MJ DiTucci and L Pagnotti and D Willis and M Torres and R Devanathan, INTEGRATING MATERIALS AND MANUFACTURING INNOVATION, 12, 185-195 (2023). (DOI: 10.1007/s40192-023-00296-5) (abstract)
Size-dependent methanol oxidation behavior of Pd-Ag synthesized by the high-temperature shock method, C Liu and Z Hu and H Li and YS Qiu and WB Zhao and W Zhou and S Hu, SCIENCE CHINA-MATERIALS, 66, 3555-3564 (2023). (DOI: 10.1007/s40843-023-2500-5) (abstract)
Molecular Dynamics Study of Gas-Surface Interactions on β-Cristobalite Surface, SK Naspoori and A Appar and R Kumar and KK Kammara, JOURNAL OF SPACECRAFT AND ROCKETS (2023). (DOI: 10.2514/1.A35596) (abstract)
Patterning two-dimensional semiconductors with thermal etching, MM Liu and ZW Huang and YK Guo and ZW Zhang and LQ Zhang and HM Zhang and J Zhong and SH Li and W Deng and D Wang and W Li and Y Huangfu and XD Yang and XD Duan, INFOMAT, 5 (2023). (DOI: 10.1002/inf2.12474) (abstract)
Rapid acquisition of liquid thermophysical properties from pure metals to quaternary alloys by proposing a machine learning strategy, RL Xiao and KL Liu and Y Ruan and B Wei, APPLIED PHYSICS LETTERS, 123, 052204 (2023). (DOI: 10.1063/5.0160046) (abstract)
Observation of defect density dependent elastic modulus of graphene, H Li and E Gürbüz and S Haldar and T Hussain and XX Zheng and XL Ye and SW Makumi and TB Duan and SHM Jafri and L Daukiya and L Simon and A Karton and B Sanyal and K Leifer, APPLIED PHYSICS LETTERS, 123, 053102 (2023). (DOI: 10.1063/5.0157104) (abstract)
Mechanical characteristics and failure behavior of puckered and buckled allotropes of antimonene nanotubes: a molecular dynamics study, M Cetin and M Kirca, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp02026f) (abstract)
Investigating surface effect on stress concentration in amorphous carbon materials with nano-scale pores: A molecular dynamics study, A Banna and S Roy, MECHANICS OF MATERIALS, 184, 104750 (2023). (DOI: 10.1016/j.mechmat.2023.104750) (abstract)
A statistics-based study and machine-learning of stacking fault energies in HEAs, X Liu and YX Zhu and CW Wang and KN Han and L Zhao and S Liang and MS Huang and ZH Li, JOURNAL OF ALLOYS AND COMPOUNDS, 966, 171547 (2023). (DOI: 10.1016/j.jallcom.2023.171547) (abstract)
A universal law for the pattern evolution of fullerene-based sandwiches, YX Xue and JW Jiang and HS Park, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 281, 112419 (2023). (DOI: 10.1016/j.ijsolstr.2023.112419) (abstract)
Influence of nanofiller agglomeration on fracture properties of polymer nanocomposite: Insights from atomistic simulation, BR Abhiram and D Ghosh, ENGINEERING FRACTURE MECHANICS, 290, 109503 (2023). (DOI: 10.1016/j.engfracmech.2023.109503) (abstract)
Surface phonon localization and heat flux regulation in nanophononic metamaterials, J Zhang and HC Zhang and S Chen and G Zhang, APPLIED PHYSICS LETTERS, 123, 052202 (2023). (DOI: 10.1063/5.0155798) (abstract)
Collective ion dynamics in Coulomb one-component plasmas within the self-consistent relaxation theory, II Fairushin and AV Mokshin, PHYSICAL REVIEW E, 108, 015206 (2023). (DOI: 10.1103/PhysRevE.108.015206) (abstract)
Hybrid potential model with high feasibility and flexibility for metallic and covalent solids, BN Yao and ZR Liu and D Legut and RF Zhang, PHYSICAL REVIEW B, 108, 024108 (2023). (DOI: 10.1103/PhysRevB.108.024108) (abstract)
Effect of Cu and Mg co-segregation on the strength of the Al grain boundaries: A molecular dynamics simulation, YW Cui and KK Song and Y Bao and YX Zhu and Q Liu and P Qian, COMPUTATIONAL MATERIALS SCIENCE, 229, 112391 (2023). (DOI: 10.1016/j.commatsci.2023.112391) (abstract)
Friction resonance in commensurate and incommensurate states, Y Dong and FM Lian and Y Tao and YS Ding and WB Hui and ZY Rui, TRIBOLOGY INTERNATIONAL, 188, 108830 (2023). (DOI: 10.1016/j.triboint.2023.108830) (abstract)
CO2 absorption enhancement in low transition temperature mixtures-based nanofluids: Experiments and modeling, Q Yi and CA Zhao and CB Lv and GH Wan and MM Meng and LY Sun, SEPARATION AND PURIFICATION TECHNOLOGY, 325, 124584 (2023). (DOI: 10.1016/j.seppur.2023.124584) (abstract)
Correlating atomistic characteristics of zeolites to their 3D-Printed Macro structural properties for prediction of mechanical response, J Kim and M Hong and J Song and N Kim and K Min, MATERIALS & DESIGN, 233, 112189 (2023). (DOI: 10.1016/j.matdes.2023.112189) (abstract)
Stepwise dissolution of silica surface in alkaline solution revealed by molecular modeling, M Sun and XJ Gao and Z Zhang and CY Zou and DB Xin and GQ Geng, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 6586-6601 (2023). (DOI: 10.1111/jace.19355) (abstract)
AI powered, automated discovery of polymer membranes for carbon capture, R Giro and HH Hsu and A Kishimoto and T Hama and RF Neumann and BQ Luan and S Takeda and L Hamada and MB Steiner, NPJ COMPUTATIONAL MATERIALS, 9, 133 (2023). (DOI: 10.1038/s41524-023-01088-3) (abstract)
Symbiotically engineered crystalline-amorphous nanostructure in a strong-yet-stable Al alloy with large twinning-induced plasticity, GY Li and JY Zhang and Y Yang and YQ Wang and LQ Wang and Y Lu and JH Luan and G Liu and J Sun, ACTA MATERIALIA, 257, 119192 (2023). (DOI: 10.1016/j.actamat.2023.119192) (abstract)
Defect-induced inhomogeneous atomic environments in complex concentrated alloys, YH Xia and S Lyu and W Li and Y Chen and AH Ngan, INTERNATIONAL JOURNAL OF PLASTICITY, 169, 103719 (2023). (DOI: 10.1016/j.ijplas.2023.103719) (abstract)
A molecular dynamics study on ionic current rectification of ultra- narrow conical nanopore, XD He and JL Chen, JOURNAL OF MOLECULAR LIQUIDS, 387, 122679 (2023). (DOI: 10.1016/j.molliq.2023.122679) (abstract)
Elastic constants of nano-scale hydrated cement paste composites using reactive molecular dynamics simulations to homogenization of hardened cement paste mechanical properties, S Hoeun and F Bernard and F Grondin and S Kamali-Bernard and SY Alam, MATERIALS TODAY COMMUNICATIONS, 36, 106671 (2023). (DOI: 10.1016/j.mtcomm.2023.106671) (abstract)
Uncovering metallic glasses hidden vacancy-like motifs using machine learning, SY Yuan and AY Liang and C Liu and A Nakano and K Nomura and PS Branicio, MATERIALS & DESIGN, 233, 112185 (2023). (DOI: 10.1016/j.matdes.2023.112185) (abstract)
Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property, S Blazquez and JLF Abascal and J Lagerweij and P Habibi and P Dey and TJH Vlugt and OA Moultos and C Vega, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5380-5393 (2023). (DOI: 10.1021/acs.jctc.3c00562) (abstract)
Identifying crack tip position and stress intensity factors from displacement data, S Gupta and G West and MA Wilson and SJ Grutzik and DH Warner, INTERNATIONAL JOURNAL OF FRACTURE, 243, 47-63 (2023). (DOI: 10.1007/s10704-023-00729-4) (abstract)
Understanding the role of polymers on the nucleating behavior of water in dilute supercooled solutions, A Indra and M Bhendale and JK Singh, JOURNAL OF CHEMICAL PHYSICS, 159, 044502 (2023). (DOI: 10.1063/5.0153670) (abstract)
Charge equilibration model with shielded long-range Coulomb for reactive molecular dynamics simulations, U Nwankwo and YD Wang and CH Lam and N Onofrio, JOURNAL OF CHEMICAL PHYSICS, 159, 044104 (2023). (DOI: 10.1063/5.0150280) (abstract)
Liquid state theory study of the phase behavior and macromolecular scale structure of model biomolecular condensates, G Shi and KS Schweizer, JOURNAL OF CHEMICAL PHYSICS, 159, 044904 (2023). (DOI: 10.1063/5.0153938) (abstract)
PyL3dMD: Python LAMMPS 3D molecular descriptors package, P Panwar and QP Yang and A Martini, JOURNAL OF CHEMINFORMATICS, 15, 69 (2023). (DOI: 10.1186/s13321-023-00737-5) (abstract)
Partial proton ordering during phase transition in Friedel's salt, AA Glushak and GS Smirnov, APPLIED CLAY SCIENCE, 243, 107072 (2023). (DOI: 10.1016/j.clay.2023.107072) (abstract)
Molecular simulation and machine learning tools to predict bioglass modulus of elasticity, VFS Alencar and JCA Oliveira and AS Pereira and SMP Lucena, JOURNAL OF NON-CRYSTALLINE SOLIDS, 618, 122507 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122507) (abstract)
Strain sensitivity and microscopic deformation mechanism of graphene foam containing active nanoparticles under magnetic fields, MB Khan and C Wang and S Wang and SH Chen, MECHANICS OF MATERIALS, 184, 104752 (2023). (DOI: 10.1016/j.mechmat.2023.104752) (abstract)
Machine-learned acceleration for molecular dynamics in CASTEP, TK Stenczel and Z El-Machachi and G Liepuoniute and JD Morrow and AP Bartok and MIJ Probert and G Csanyi and VL Deringer, JOURNAL OF CHEMICAL PHYSICS, 159, 044803 (2023). (DOI: 10.1063/5.0155621) (abstract)
Unconventional colloidal aggregation in chiral bacterial baths, D Grober and I Palaia and MC Uçar and E Hannezo and A Saric and J Palacci, NATURE PHYSICS, 19, 1680-+ (2023). (DOI: 10.1038/s41567-023-02136-x) (abstract)
Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials, GA Marchant and MA Caro and B Karasulu and LB Pártay, NPJ COMPUTATIONAL MATERIALS, 9, 131 (2023). (DOI: 10.1038/s41524-023-01081-w) (abstract)
Multi-aspect simulation insight on thermolysis mechanism and interaction of NTO/HMX-based plastic-bonded explosives: a new conception of the mixed explosive model, XF Yuan and Y Huang and SH Zhang and RJ Gou and SF Zhu and QJ Guo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 20951-20968 (2023). (DOI: 10.1039/d3cp00494e) (abstract)
Computational Framework Combining Quantum Mechanics, Molecular Dynamics, and Deep Neural Networks to Evaluate the Intrinsic Properties of Materials, A Lanjan and Z Moradi and S Srinivasan, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 6603-6613 (2023). (DOI: 10.1021/acs.jpca.3c02887) (abstract)
Role of stacking fault energy in confined layer slip in nanolaminated Cu, WS Ji and WR Jian and YQ Su and SZ Xu and IJ Beyerlein, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08779-8) (abstract)
Impact of surface physisorption on gas scattering dynamics, YC Chen and L Gibelli and J Li and MK Borg, JOURNAL OF FLUID MECHANICS, 968, A4 (2023). (DOI: 10.1017/jfm.2023.496) (abstract)
Research on the dynamic plasticity mechanism of additive manufactured nickel-chromium-molybdenum corrosion-resistant alloy steel under impact load, ZP Hao and JC Hu and YH Fan and LJ Li and LH Kong, ENGINEERING FAILURE ANALYSIS, 152, 107503 (2023). (DOI: 10.1016/j.engfailanal.2023.107503) (abstract)
Development of a machine-learning interatomic potential for uranium under the moment tensor potential framework, HJ Chen and DW Yuan and HY Geng and WY Hu and BW Huang, COMPUTATIONAL MATERIALS SCIENCE, 229, 112376 (2023). (DOI: 10.1016/j.commatsci.2023.112376) (abstract)
Investigations on thermomechanical and structure properties of pure and wet polyimine networks by molecular dynamics simulations, KY Zhang and YG Sun and H Yang and YF Guo, MATERIALS TODAY COMMUNICATIONS, 36, 106758 (2023). (DOI: 10.1016/j.mtcomm.2023.106758) (abstract)
Atomistic insight into the defect-induced tunable plasticity and electronic properties of tetragonal zirconia, S Fazeli and P Brault and A Caillard and AL Thomann and E Millon and S Atmane and C Coutanceau, MATERIALS TODAY COMMUNICATIONS, 36, 106731 (2023). (DOI: 10.1016/j.mtcomm.2023.106731) (abstract)
Mechanical properties and pore network connectivity of sodium montmorillonite as predicted by a coarse-grained molecular model, YT Zhang and G Opletal and S Briggs and WJ Binns and LK Béland, APPLIED CLAY SCIENCE, 243, 107077 (2023). (DOI: 10.1016/j.clay.2023.107077) (abstract)
Beyond Orowan hardening: Mapping the four distinct mechanisms associated with dislocation-precipitate interaction, SY Peng and ZL Wang and J Li and QH Fang and YJ Wei, INTERNATIONAL JOURNAL OF PLASTICITY, 169, 103710 (2023). (DOI: 10.1016/j.ijplas.2023.103710) (abstract)
Achieving strength-ductility synergy in metallic glasses via electric current-enhanced structural fluctuations, HP Ding and P Gong and W Chen and Z Peng and HT Bu and M Zhang and XF Tang and JS Jin and L Deng and GQ Xie and XY Wang and KF Yao and J Schroers, INTERNATIONAL JOURNAL OF PLASTICITY, 169, 103711 (2023). (DOI: 10.1016/j.ijplas.2023.103711) (abstract)
Equation of state for active matter, S Cameron and M Mosayebi and R Bennett and TB Liverpool, PHYSICAL REVIEW E, 108, 014608 (2023). (DOI: 10.1103/PhysRevE.108.014608) (abstract)
Nonmonotonous Translocation Time of Polymers across Pores, E Locatelli and V Bianco and C Valeriani and P Malgaretti, PHYSICAL REVIEW LETTERS, 131, 048101 (2023). (DOI: 10.1103/PhysRevLett.131.048101) (abstract)
AlphaMat: a material informatics hub connecting data, features, models and applications, ZL Wang and A Chen and KH Tao and JF Cai and YQ Han and J Gao and SM Ye and SW Wang and I Ali and JJ Li, NPJ COMPUTATIONAL MATERIALS, 9, 130 (2023). (DOI: 10.1038/s41524-023-01086-5) (abstract)
Conformation and Dynamics along the Chain Contours of Polymer-Grafted Nanoparticles, Y Wei and QH Chen and HH Zhao and PW Duan and LQ Zhang and J Liu, LANGMUIR, 39, 11003-11015 (2023). (DOI: 10.1021/acs.langmuir.3c01238) (abstract)
A Molecular Dynamics Study on Nanobubble Coalescence Events in Heterogeneous Nucleation on a Hydrophilic Surface, LL Li and XD Li and I Cole and SCP Cheung, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 16949-16957 (2023). (DOI: 10.1021/acs.iecr.3c01392) (abstract)
Quantitative Simulations of Siloxane Adsorption in Metal-Organic Frameworks, JY Chng and DS Sholl, ACS APPLIED MATERIALS & INTERFACES, 15, 37828-37836 (2023). (DOI: 10.1021/acsami.3c07158) (abstract)
Anisotropic crystal orientations dependent mechanical properties and fracture mechanisms in zinc blende ZnTe nanowires, ASMJ Islam and MS Islam and MS Hasan and K Hosen and MS Akbar and AG Bhuiyan and J Park, RSC ADVANCES, 13, 22800-22813 (2023). (DOI: 10.1039/d3ra03825d) (abstract)
Molecular Structure and Conformational Design of Donor-Acceptor Conjugated Polymers to Enable Predictable Optoelectronic Property, ZQ Cao and SA Tolba and ZF Li and GT Mason and Y Wang and CW Do and S Rondeau-Gagné and WJ Xia and XD Gu, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202302178) (abstract)
Molecular Insight into the Effects of Clustering on the Dynamics of Ionomers in Solutions, SS Mohottalalage and C Kosgallana and M Senanayake and S Wijesinghe and NC Osti and D Perahia, ACS MACRO LETTERS, 12, 1118-1124 (2023). (DOI: 10.1021/acsmacrolett.3c00353) (abstract)
Molecular dynamics exploration of helium bubble nucleation and growth mechanisms in Fe70Ni11Cr19 austenitic stainless steel, XW Zhou, RSC ADVANCES, 13, 23236-23243 (2023). (DOI: 10.1039/d3ra03969b) (abstract)
A hollow void catalyst of Co@C(Z-d)@void@CeO2 for enhancing the performance and stability of the Fischer-Tropsch synthesis, M Safari and A Haghtalab and FA Roghabadi, RSC ADVANCES, 13, 23223-23235 (2023). (DOI: 10.1039/d3ra04884e) (abstract)
Molecular dynamics simulations of electrified interfaces including the metal polarisation, S Ntim and M Sulpizi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp01472j) (abstract)
Ultralow reaction barriers for CO oxidation in Cu-Au nanoclusters, AA Mikhailova and SV Lepeshkin and VS Baturin and AP Maltsev and YA Uspenskii and AR Oganov, NANOSCALE (2023). (DOI: 10.1039/d3nr02044d) (abstract)
Viscosity evolution of water glycol in deep-sea environment at high pressure and low temperature, X Dingcheng and D Yipan and W Zhenyao and L Tianhao and L Yinshui, JOURNAL OF MOLECULAR LIQUIDS, 387, 122387 (2023). (DOI: 10.1016/j.molliq.2023.122387) (abstract)
A microcracking-based model for the dynamic failure of carbon/carbon composites, QL Shen and GM Yang and CX Xiao and Q Song and HJ Li and XY Yao and M Fu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 260, 108625 (2023). (DOI: 10.1016/j.ijmecsci.2023.108625) (abstract)
Atomistic characterization of multi nano-crystal formation process in Fe-Cr-Ni alloy during directional solidification: Perspective to the additive manufacturing, S Kumar and S Nandi and SK Pattanayek and M Madan and B Kaushik and R Kumar and KG Krishna, MATERIALS CHEMISTRY AND PHYSICS, 308, 128242 (2023). (DOI: 10.1016/j.matchemphys.2023.128242) (abstract)
Deep learning modeling in microscopy imaging: A review of materials science applications, M Ragone and R Shahabazian-Yassar and F Mashayek and V Yurkiv, PROGRESS IN MATERIALS SCIENCE, 138, 101165 (2023). (DOI: 10.1016/j.pmatsci.2023.101165) (abstract)
Interplay of shell evolution and oxidation depth on the ignition and combustion behavior of aluminum nanoparticles, YM Lu and LL Ye and F Wang and L Zhang and YB Bi and HY Cong and MS Bi, FUEL, 353, 129260 (2023). (DOI: 10.1016/j.fuel.2023.129260) (abstract)
Third element diffusion induced amorphization of NiTi in a NiTi-Nb nanocomposite, S Bakhtiari and A Agrawal and H Yang and R Mirzaeifar and LS Cui and DQ Jiang and YN Liu, ACTA MATERIALIA, 257, 119180 (2023). (DOI: 10.1016/j.actamat.2023.119180) (abstract)
Lattice thermal conductivity calculation of phosphorene using molecular dynamics and spectral energy density, N Naghdiani and AAS Dodaran, SOLID STATE COMMUNICATIONS, 371, 115263 (2023). (DOI: 10.1016/j.ssc.2023.115263) (abstract)
Dependence of simulated radiation damage on crystal structure and atomic misfit in metals, JC Stimac and C Serrao and JK Mason, JOURNAL OF NUCLEAR MATERIALS, 585, 154633 (2023). (DOI: 10.1016/j.jnucmat.2023.154633) (abstract)
Atomistic modeling of Mg-Al-Zn solid-liquid interfacial free energy, YC Sun and YG Chen, COMPUTATIONAL MATERIALS SCIENCE, 229, 112398 (2023). (DOI: 10.1016/j.commatsci.2023.112398) (abstract)
Spatial stress correlations in strong colloidal gel systems, DS Dagur and C Mondal and S Roy, PHYSICAL REVIEW B, 108, 024106 (2023). (DOI: 10.1103/PhysRevB.108.024106) (abstract)
Charge carrier transport properties of twin domains in halide perovskites, D Kim and JS Yun and A Sagotra and A Mattoni and P Sharma and J Kim and DS Lee and S Lim and P O'Reilly and L Brinkman and MA Green and SJ Huang and A Ho-Baillie and C Cazorla and J Seidel, JOURNAL OF MATERIALS CHEMISTRY A, 11, 16743-16754 (2023). (DOI: 10.1039/d3ta02565a) (abstract)
Developing Hybrid All-Atom and Ultra-Coarse-Grained Models to Investigate Taxol-Binding and Dynein Interactions on Microtubules, JY Zha and F Xia, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5621-5632 (2023). (DOI: 10.1021/acs.jctc.3c00275) (abstract)
Coarse-Grained Molecular Simulation of Bolapolyphiles with a Multident Lateral Chain: Formation and Structural Analysis of Cubic Network Phases, YY Sun and FA Escobedo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1519-1537 (2023). (DOI: 10.1021/acs.jctc.3c00395) (abstract)
Molecular simulations of the vapour-liquid coexistence curve of square- well dimer fluids, F Sastre and FJ Blas, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2023.2238092) (abstract)
Investigation of mechanical properties and structural integrity of graphene aerogels via molecular dynamics simulations, BW Zheng and C Liu and Z Li and C Carraro and R Maboudian and DG Senesky and GX Gu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 21897-21907 (2023). (DOI: 10.1039/d3cp02585c) (abstract)
Sequential transmutation of prismatic dislocations during {1122} twin- slip interaction in titanium, S Zhou and P Chen and M Zha and YF Zhu and B Li and HY Wang, SCRIPTA MATERIALIA, 236, 115678 (2023). (DOI: 10.1016/j.scriptamat.2023.115678) (abstract)
Design and mechanical properties of SiC reinforced Gd2O3/6061Al neutron shielding composites, XP Lian and WR Xu and P Zhang and WX Wang and L Xie and XP Chen, CERAMICS INTERNATIONAL, 49, 27707-27715 (2023). (DOI: 10.1016/j.ceramint.2023.04.092) (abstract)
Atomistic modeling of metal-nonmetal interphase boundary diffusion, I Chesser and RK Koju and A Vellore and Y Mishin, ACTA MATERIALIA, 257, 119172 (2023). (DOI: 10.1016/j.actamat.2023.119172) (abstract)
Effect of ultrasonic vibration on the deformation through indentation test and molecular dynamics simulation, ZY Zhou and QY Zheng and Y Li and ZG Jiang and ZP Yuan and ZY Piao, MECHANICS OF MATERIALS, 184, 104744 (2023). (DOI: 10.1016/j.mechmat.2023.104744) (abstract)
An automated and portable method for selecting an optimal GPU frequency, G Ali and M Side and S Bhalachandra and NJ Wright and Y Chen, FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE, 149, 71-88 (2023). (DOI: 10.1016/j.future.2023.07.011) (abstract)
Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shuffling, M Crippa and A Cardellini and C Caruso and GM Pavan, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2300565120 (2023). (DOI: 10.1073/pnas.2300565120) (abstract)
Many-body mechanochemistry: Intramolecular stran in condensed matter chemistry, BW Hamilton and A Strachan, PHYSICAL REVIEW MATERIALS, 7, 075601 (2023). (DOI: 10.1103/PhysRevMaterials.7.075601) (abstract)
Development of a new quantum trajectory molecular dynamics framework, P Svensson and T Campbell and F Graziani and Z Moldabekov and N Lyu and VS Batista and S Richardson and SM Vinko and G Gregori, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 381, 20220325 (2023). (DOI: 10.1098/rsta.2022.0325) (abstract)
Dynamic topological domain walls driven by lithium intercalation in graphene, Y Endo and X Yan and M Li and R Akiyama and C Brandl and JZ Liu and R Hobara and S Hasegawa and WS Wan and KS Novoselov and WX Tang, NATURE NANOTECHNOLOGY, 18, 1154-+ (2023). (DOI: 10.1038/s41565-023-01463-7) (abstract)
Molecular Weight Dependence of Surface Tension of Poly(ethylene oxide) Solution, JW Zhang and L Qian and JJ Zhou and GZ Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 6743-6750 (2023). (DOI: 10.1021/acs.jpcb.3c01719) (abstract)
Primary radiation damage in tungsten-based high-entropy alloy: Interatomic potential and collision cascade simulations, YC Chen and XC Liao and RY Qiu and LX Liu and WY Hu and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 585, 154646 (2023). (DOI: 10.1016/j.jnucmat.2023.154646) (abstract)
Suppression of volume expansion in Sn-M (M= Cu, Mn, Ni) alloy anode materials for sodium ion battery, Y Kim and BJ Lee, JOURNAL OF POWER SOURCES, 580, 233438 (2023). (DOI: 10.1016/j.jpowsour.2023.233438) (abstract)
Surface Heterogeneity Affects Adsorption Selectivity for Co2 Over Ch4 in Bare Mesostructured Silica with 2D Hexagonal Symmetry and Different Pore Size, P Carta and MA Scorciapino, ADVANCED MATERIALS INTERFACES, 10 (2023). (DOI: 10.1002/admi.202300196) (abstract)
Sub-Micrometer Phonon Mean Free Paths in Metal-Organic Frameworks Revealed by Machine Learning Molecular Dynamics Simulations, PH Ying and T Liang and K Xu and J Zhang and JB Xu and Z Zhong and ZY Fan, ACS APPLIED MATERIALS & INTERFACES, 15, 36412-36422 (2023). (DOI: 10.1021/acsami.3c07770) (abstract)
CoFeNiTix and CrFeNiTix high entropy alloy thin films microstructure formation, AY Liang and DC Goodelman and AM Hodge and D Farkas and PS Branicio, ACTA MATERIALIA, 257, 119163 (2023). (DOI: 10.1016/j.actamat.2023.119163) (abstract)
Atomistic simulation of hardening in bcc iron-based alloys caused by nanoprecipitates, AV Karavaev and PV Chirkov and RM Kichigin and VV Dremov, COMPUTATIONAL MATERIALS SCIENCE, 229, 112383 (2023). (DOI: 10.1016/j.commatsci.2023.112383) (abstract)
Directional oxygen diffusion in Cu1.5Mn1.5O4 crystals for long reversible thermochemistry, JL Deng and CD Gu and HR Xu and G Xiao, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 260, 112474 (2023). (DOI: 10.1016/j.solmat.2023.112474) (abstract)
Thermodynamic and Transport Properties of H2/H2O/NaB(OH)4 Mixtures Using the Delft Force Field (DFF/B(OH)4-), P Habibi and JRT Postma and JT Padding and P Dey and TJH Vlugt and OA Moultos, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 11992-12005 (2023). (DOI: 10.1021/acs.iecr.3c01422) (abstract)
Critical dehydrogenation steps of perhydro-N-ethylcarbazole on Ru(0001) surface, CG Tang and P Permude and SX Fei and TJ Frankcombe and SC Smith and Y Liu, COMPUTATIONAL MATERIALS SCIENCE, 229, 112373 (2023). (DOI: 10.1016/j.commatsci.2023.112373) (abstract)
Simulation studies of the stability and growth kinetics of Pt-Sn phases using a machine learning interatomic potential, GY Shi and HJ Sun and SY Wang and H Jiang and C Zhang and F Zhang and KM Ho and CZ Wang, COMPUTATIONAL MATERIALS SCIENCE, 229, 112388 (2023). (DOI: 10.1016/j.commatsci.2023.112388) (abstract)
Investigation of Li2O/Na2O effect on the atomic structure and mechanical properties of aluminosilicate glasses using molecular dynamics simulation, Raman and NMR spectroscopy, Y Yang and J Han and H Zhai and Q Jiang and BJ Wang and LF Shi and SY Chen and XF Wang and X Cao, JOURNAL OF NON-CRYSTALLINE SOLIDS, 617, 122504 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122504) (abstract)
MD-Bench: A performance-focused prototyping harness for state-of-the- art short-range molecular dynamics algorithms, RRL Machado and J Eitzinger and J Laukemann and G Hager and H Koestler and G Wellein, FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE, 149, 25-38 (2023). (DOI: 10.1016/j.future.2023.06.023) (abstract)
Ultrathin liquid film nucleate boiling on grooved surfaces with variational aspect ratio, ZR Li and ZY Wang and W Shao and Q Cao and Z Cui, THERMAL SCIENCE AND ENGINEERING PROGRESS, 43, 102023 (2023). (DOI: 10.1016/j.tsep.2023.102023) (abstract)
Numerical simulation of nano-cutting behaviors for polycrystalline ?-TiAl alloy: The effect of grain sizes, H Cao and ZT Guo and RC Feng and HY Li and R Fu and YC Zhou and JH Liu, JOURNAL OF MANUFACTURING PROCESSES, 102, 169-181 (2023). (DOI: 10.1016/j.jmapro.2023.07.047) (abstract)
Elastocaloric Effect in Graphene Kirigami, LAR Ribeiro Junior and MLP Junior and AF Fonseca, NANO LETTERS, 23, 8801-8807 (2023). (DOI: 10.1021/acs.nanolett.3c02260) (abstract)
Tetrabutylammonium Tribromide-Induced Synthesis of Silver Nanowires with Ultrahigh Aspect Ratio for a Flexible Transparent Film, ZY Fan and JY Wang and LL He and B Shen and J Chen and HM Mao and Y Ren and JA Yin and H Cui and HW Yang, LANGMUIR, 39, 10651-10659 (2023). (DOI: 10.1021/acs.langmuir.3c01264) (abstract)
Brittle to ductile transition during compression of glassy nanoparticles studied in molecular dynamics simulations, M Akl and LP Huang and YF Shi, JOURNAL OF APPLIED PHYSICS, 134, 035104 (2023). (DOI: 10.1063/5.0151127) (abstract)
Transport coefficients for ion and solvent coupling. The case of the lithium-ion battery electrolyte, S Kjelstrup and AF Gunnarshaug and O Gullbrekken and SK Schnell and A Lervik, JOURNAL OF CHEMICAL PHYSICS, 159, 034104 (2023). (DOI: 10.1063/5.0158623) (abstract)
Solubility of NaCl under anisotropic stress state, BM Hawchar and T Honorio and M Vandamme and F Osselin and JM Pereira and L Brochard, JOURNAL OF CHEMICAL PHYSICS, 159, 034703 (2023). (DOI: 10.1063/5.0156229) (abstract)
Does supercooled water retain its universal nucleation behavior under shear at high pressure?, S Srirangam and M Bhendale and JK Singh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 21528-21537 (2023). (DOI: 10.1039/d3cp01605f) (abstract)
What do far-infrared spectra of solitary water in "water-in-solvent" systems reveal about water's solvation and dynamics?, S Palchowdhury and K Mukherjee and M Maroncelli, JOURNAL OF CHEMICAL PHYSICS, 159, 034502 (2023). (DOI: 10.1063/5.0156511) (abstract)
Diffusion of small anti-Schottky clusters in UO2, A Garmon and XY Liu and D Andersson and D Perez, JOURNAL OF NUCLEAR MATERIALS, 585, 154630 (2023). (DOI: 10.1016/j.jnucmat.2023.154630) (abstract)
Pyrolysis mechanism of R601a/R245fa mixture: A ReaxFF-MD and DFT study, W Liu and W Yu and N Wang and J Chen and AJ Shen, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1227, 114244 (2023). (DOI: 10.1016/j.comptc.2023.114244) (abstract)
The mechanism of hcp-bcc phase transformation in Mg single crystal under high pressure, JN Zhou and YF Guo and JY Ren and XZ Tang, SCRIPTA MATERIALIA, 236, 115670 (2023). (DOI: 10.1016/j.scriptamat.2023.115670) (abstract)
Twin junctions with geometric compatibility and mobility in titanium and magnesium, H Guo and JH Zhang and XX Li and DS Xu and H Wang and SJ Zheng and YJ Ma and R Yang, SCRIPTA MATERIALIA, 236, 115674 (2023). (DOI: 10.1016/j.scriptamat.2023.115674) (abstract)
Interaction between 1/2 110 {001} dislocations and {110} prismatic loops in uranium dioxide: Implications for strain-hardening under irradiation, M Borde and L Dupuy and A Pivano and B Michel and D Rodney and J Amodeo, INTERNATIONAL JOURNAL OF PLASTICITY, 168, 103702 (2023). (DOI: 10.1016/j.ijplas.2023.103702) (abstract)
Shed light on new growth pattern in rapid solidified Ta metal: MD simulation, DFT calculation and CALYPSO search, YQ Jiang and J Lv and WX He and P Peng, VACUUM, 216, 112423 (2023). (DOI: 10.1016/j.vacuum.2023.112423) (abstract)
Theoretical study on the pyrolysis process of POSS nanocomposites based on the molecular vibration frequency, Y Kim and J Choi, POLYMER DEGRADATION AND STABILITY, 216, 110480 (2023). (DOI: 10.1016/j.polymdegradstab.2023.110480) (abstract)
Meso-timescale atomistic simulations on coalescence process of He bubbles in Fe by SEAKMC method, Y Yamamoto and S Hayakawa and T Okita and M Itakura, COMPUTATIONAL MATERIALS SCIENCE, 229, 112389 (2023). (DOI: 10.1016/j.commatsci.2023.112389) (abstract)
Transition dynamics and metastable states during premelting and freezing of ice surfaces, SF Cui and HX Chen, PHYSICAL REVIEW B, 108, 045413 (2023). (DOI: 10.1103/PhysRevB.108.045413) (abstract)
Pseudo-Ferroelectric Domain-Wall in Perovskite Ferroelectric Thin Films, J Song and MY Gong and MF Tsai and YC Ma and HY Ma and Y Liu and YH Chu and R Huang and J Ouyang and J Wang and TX Fan, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202300330) (abstract)
Molecular Dynamics Studies of the Ho(III) Aqua-tris(dibenzoylmethane) Complex: Role of Water Dynamics, T Ohkubo and N Komiyama and H Masu and K Kishikawa and M Kohri, INORGANIC CHEMISTRY, 62, 11897-11909 (2023). (DOI: 10.1021/acs.inorgchem.3c01277) (abstract)
Large-Scale Molecular Dynamics Elucidates the Mechanics of Reinforcement in Graphene-Based Composites, JL Suter and M Vassaux and PV Coveney, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202302237) (abstract)
An Efficient Reactive Force Field without Explicit Coordination Dependence for Studying Caustic Aluminum Chemistry, M Pouvreau and Q Guo and HW Wang and GK Schenter and CI Pearce and AE Clark and KM Rosso, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 6743-6748 (2023). (DOI: 10.1021/acs.jpclett.3c01176) (abstract)
Numerical Study of Metachronal Wave-Modulated Locomotion in Magnetic Cilia Carpets, H Jiang and HR Gu and BJ Nelson and T Zhang, ADVANCED INTELLIGENT SYSTEMS (2023). (DOI: 10.1002/aisy.202300212) (abstract)
Shear Thinning from Bond Orientation in Model Unentangled Bottlebrush Polymer Melts, U Gurel and A Giuntoli, MACROMOLECULES, 56, 5708-5717 (2023). (DOI: 10.1021/acs.macromol.3c01061) (abstract)
Mixed modifier effects on structural, mechanical, chemical, and mechanochemical properties of sodium calcium aluminosilicate glass, HS Liu and AL Ogrinc and YA Lin and C Wilkinson and K Doss and AL Fry and CH Qu and HT He and TM Gross and NJ Smith and JC Mauro and SH Kim, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 6541-6554 (2023). (DOI: 10.1111/jace.19319) (abstract)
Structure Formation in an Ionic Liquid Wetting Layer: A Combined STM, IRAS, DFT and MD Study of C2C1ImOTf on Au(111), H Bühlmeyer and J Hauner and R Eschenbacher and J Steffen and S Trzeciak and N Taccardi and A Görling and D Zahn and P Wasserscheid and J Libuda, CHEMISTRY-A EUROPEAN JOURNAL, 29 (2023). (DOI: 10.1002/chem.202301328) (abstract)
Machine learning approaches for the optimization of packing densities in granular matter, A Baule and E Kurban and K Liu and HA Makse, SOFT MATTER, 19, 6875-6884 (2023). (DOI: 10.1039/d2sm01430k) (abstract)
An efficient three-dimensional numerical simulation of particle acoustic agglomeration with fine-grained parallelization on graphical processing unit, JZ Liu and XD Li, POWDER TECHNOLOGY, 428, 118811 (2023). (DOI: 10.1016/j.powtec.2023.118811) (abstract)
Elastic modelling of lattice distortions in concentrated random alloys, B Sboui and D Rodney and PA Geslin, ACTA MATERIALIA, 257, 119117 (2023). (DOI: 10.1016/j.actamat.2023.119117) (abstract)
Effects of grain boundary and chemical short-range order on mechanical properties of NiCoCr multi-principal element alloys: A molecular dynamics simulations, R Akter and M Khan and MNM Nobin and MS Ali and MM Hossain and MZ Rahaman and ML Ali, MATERIALS TODAY COMMUNICATIONS, 36, 106630 (2023). (DOI: 10.1016/j.mtcomm.2023.106630) (abstract)
Habit plane of δ-hydride in α-zirconium: Atomistic simulations, C Dai and M Welland, JOURNAL OF NUCLEAR MATERIALS, 585, 154626 (2023). (DOI: 10.1016/j.jnucmat.2023.154626) (abstract)
Atomic simulation study on the effect of nanotwin on the compression behavior of Mg-Y alloys, WW Mei and QA Li and XY Chen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 25, 6369-6379 (2023). (DOI: 10.1016/j.jmrt.2023.07.067) (abstract)
Degrees of freedom of atoms in a rigid molecule for local temperature calculation in molecular dynamics simulation, H Matsubara and D Surblys and T Ohara, MOLECULAR SIMULATION, 49, 1365-1372 (2023). (DOI: 10.1080/08927022.2023.2232466) (abstract)
Open-Source Machine Learning in Computational Chemistry, A Hagg and KN Kirschner, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 63, 4505-4532 (2023). (DOI: 10.1021/acs.jcim.3c00643) (abstract)
Nanoparticle-filled ABC Star Triblock Copolymers: A Dissipative Particle Dynamics Study, M Yan and YT Zhang and XH Wang, CHINESE JOURNAL OF POLYMER SCIENCE (2023). (DOI: 10.1007/s10118-023-3021-4) (abstract)
Three-dimensional ordering of water molecules reflecting hydroxyl groups on sapphire (001) and α-quartz (100) surfaces, S Nagai and S Urata and K Suga and T Fukuma and Y Hayashi and K Miyazawa, NANOSCALE, 15, 13262-13271 (2023). (DOI: 10.1039/d3nr02498a) (abstract)
Water nanolayer facilitated solitary-wave-like blisters in MoS2 thin films, EZ Wang and ZX Xiong and ZK Chen and ZQ Xin and HC Ma and HT Ren and BL Wang and J Guo and YF Sun and XW Wang and CY Li and XY Li and K Liu, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-40020-7) (abstract)
Improved anti-adhesive wear performance of rail/armature pair via interfacial energy modulation for electromagnetic launching applications, TT Lu and DP Hua and BL An and MA Hafeez and J Pan and LX Chen and JY Lu and Q Zhou and C Zhang and L Liu, SCRIPTA MATERIALIA, 236, 115677 (2023). (DOI: 10.1016/j.scriptamat.2023.115677) (abstract)
Autonomous healing of fatigue cracks via cold welding, CM Barr and T Duong and DC Bufford and Z Milne and A Molkeri and NM Heckman and DP Adams and A Srivastava and K Hattar and MJ Demkowicz and BL Boyce, NATURE (2023). (DOI: 10.1038/s41586-023-06223-0) (abstract)
Unveiling the site-dependent characteristics and atomic mechanism of graphene growth on the polycrystalline diamond: Insight from the experiments and ReaxFF studies, SD Chen and QS Bai and HF Wang and SC Wang, CARBON, 213, 118303 (2023). (DOI: 10.1016/j.carbon.2023.118303) (abstract)
A thermodynamically consistent non-isothermal phase-field model for selective laser sintering, CG Liang and Y Yin and WX Wang and M Yi, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 259, 108602 (2023). (DOI: 10.1016/j.ijmecsci.2023.108602) (abstract)
Influence of temperature on the microstructural evolution of SIMP and T91 steels in liquid lead-bismuth eutectic: Experiments and molecular dynamics simulations, ZW Ma and T Zhou and P Jin and X Gao and C Liu and HL Chang and LL Pang and TL Shen and ZG Wang, CORROSION SCIENCE, 222, 111411 (2023). (DOI: 10.1016/j.corsci.2023.111411) (abstract)
Effect of fracture behavior variables on hydraulic fracturing optimization by adding graphene nanosheets to sand/water mixtures: A molecular dynamics approach, W Zhu and F Saberi and SM Sajadi and N Nasajpour-Esfahani and M Hekmatifar and A Alizadeh and D Toghraie and R Sabetvand, JOURNAL OF MOLECULAR LIQUIDS, 387, 122585 (2023). (DOI: 10.1016/j.molliq.2023.122585) (abstract)
Machine learning-assisted MD simulation of melting in superheated AlCu validates the Classical Nucleation Theory, AO Tipeev and RE Ryltsev and NM Chtchelkatchev and S Ramprakash and ED Zanotto, JOURNAL OF MOLECULAR LIQUIDS, 387, 122606 (2023). (DOI: 10.1016/j.molliq.2023.122606) (abstract)
Unconventional ferroelectric domain switching dynamics in CuInP2S6 from first principles, R He and H Wang and FC Liu and S Liu and HF Liu and ZC Zhong, PHYSICAL REVIEW B, 108, 024305 (2023). (DOI: 10.1103/PhysRevB.108.024305) (abstract)
Defect engineering for thermal transport properties of nanocrystalline molybdenum diselenide, S Sabbaghi and V Bazargan and E Hosseinian, NANOSCALE, 15, 12634-12647 (2023). (DOI: 10.1039/d3nr01839c) (abstract)
ReaxFF reactive force field model enables accurate prediction of physiochemical and mechanical properties of crystalline and amorphous shape-memory polyurethane, MM Afroz and YK Shin and ACT van Duin and KD Li-Oakey, JOURNAL OF APPLIED POLYMER SCIENCE, 140, e54466 (2023). (DOI: 10.1002/app.54466) (abstract)
SOURSOP: A Python Package for the Analysis of Simulations of Intrinsically Disordered Proteins, JM Lalmansingh and AT Keeley and KM Ruff and RV Pappu and AS Holehouse, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5609-5620 (2023). (DOI: 10.1021/acs.jctc.3c00190) (abstract)
Multi-reward reinforcement learning based development of inter-atomic potential models for silica, A Koneru and HY Chan and S Manna and TD Loeffler and D Dhabal and AA Bertolazzo and V Molinero and SKRS Sankaranarayanan, NPJ COMPUTATIONAL MATERIALS, 9, 125 (2023). (DOI: 10.1038/s41524-023-01074-9) (abstract)
Temperature dependence of O solubility in liquid Na by atomistic simulation of Na(l)-Na2O(s) interfaces using corrected machine learning potential: a step towards simulating Na combustion, C Kim and T Oda, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 20933-20946 (2023). (DOI: 10.1039/d3cp01348k) (abstract)
Chemistry of zipping reactions in mesoporous carbon consisting of minimally stacked graphene layers, T Xia and T Yoshii and K Nomura and K Wakabayashi and ZZ Pan and T Ishii and H Tanaka and T Mashio and J Miyawaki and T Otomo and K Ikeda and Y Sato and M Terauchi and T Kyotani and H Nishihara, CHEMICAL SCIENCE, 14, 8448-8457 (2023). (DOI: 10.1039/d3sc02163g) (abstract)
On the variability of grain boundary mobility in the isoconfigurational ensemble, AQ Qiu and I Chesser and E Holm, ACTA MATERIALIA, 257, 119075 (2023). (DOI: 10.1016/j.actamat.2023.119075) (abstract)
Numerical study on the ductility improvement mechanism of dilute Mg-Ca alloys, LJ Liu and M Miyake and L Li and WL Jia and Y Shibutani, COMPUTATIONAL MATERIALS SCIENCE, 228, 112381 (2023). (DOI: 10.1016/j.commatsci.2023.112381) (abstract)
Saddle point search with dynamic active volume, T Liang and HX Xu, COMPUTATIONAL MATERIALS SCIENCE, 228, 112354 (2023). (DOI: 10.1016/j.commatsci.2023.112354) (abstract)
Grain size dependence of microstructure and mechanical properties of nanocrystalline TC4 alloy studied by molecular dynamic simulation, K Ma and HY Sun and Y Qi and X Ma, PHYSICS LETTERS A, 481, 129000 (2023). (DOI: 10.1016/j.physleta.2023.129000) (abstract)
Nitric oxide-mediated S-nitrosylation of IAA17 protein in intrinsically disordered region represses auxin signaling, HW Jing and XL Yang and RJ Emenecker and J Feng and J Zhang and MRA de Figueiredo and P Chaisupa and RC Wright and AS Holehouse and LC Strader and JR Zuo, JOURNAL OF GENETICS AND GENOMICS, 50, 473-485 (2023). (DOI: 10.1016/j.jgg.2023.05.001) (abstract)
Role of Anharmonicity in Dictating the Thermal Boundary Conductance across Interfaces Comprised of Two-Dimensional Materials, S Thakur and A Giri, PHYSICAL REVIEW APPLIED, 20, 014039 (2023). (DOI: 10.1103/PhysRevApplied.20.014039) (abstract)
Atomistic insights on the deformation mechanisms of amorphous/crystalline dual-phase high entropy alloys under nanoindentation, RC Han and HY Song and L Han and MR An, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 25, 6027-6038 (2023). (DOI: 10.1016/j.jmrt.2023.07.066) (abstract)
Variation of Critical Crystallization Pressure for the Formation of Square Ice in Graphene Nanocapillaries, Z Zeng and K Sun and R Chen and MS Suo and ZZ Che and TY Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 14874-14882 (2023). (DOI: 10.1021/acs.jpcc.3c00619) (abstract)
Anisotropic Collective Variables with Machine Learning Potential for Ab Initio Crystallization of Complex Ceramics, YP Deng and SB Fu and JR Guo and X Xu and H Li, ACS NANO, 17, 14099-14113 (2023). (DOI: 10.1021/acsnano.3c04602) (abstract)
Gamma-ray irradiation effect on microstructure and physical performances of porous silica, QY Feng and HX Deng and BY Wang and B Li and X Xiang and L Li and B Zhong and S Li and XT Zu, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 6555-6564 (2023). (DOI: 10.1111/jace.19323) (abstract)
Diffusion and Gas Flow Dynamics in Partially Saturated Smectites, JP Owusu and K Karalis and NI Prasianakis and SV Churakov, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 14425-14438 (2023). (DOI: 10.1021/acs.jpcc.3c02264) (abstract)
Application of molecular dynamics simulation in the field of food enzymes: improving the thermal-stability and catalytic ability, ZL Huang and DW Ni and ZW Chen and YY Zhu and WL Zhang and WM Mu, CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION (2023). (DOI: 10.1080/10408398.2023.2238054) (abstract)
Enhanced hydrogen-gas permeation through rippled graphene, WQ Xiong and WQ Zhou and PZ Sun and SJ Yuan, PHYSICAL REVIEW B, 108 (2023). (DOI: 10.1103/PhysRevB.108.045408) (abstract)
Design of nanoporous materials for trace removal of benzene through high throughput screening, JP Yuan and XL Liu and M Li and H Wang, SEPARATION AND PURIFICATION TECHNOLOGY, 324, 124558 (2023). (DOI: 10.1016/j.seppur.2023.124558) (abstract)
Study of ageing and size effects in Nickel-Titanium shape memory alloy using molecular dynamics simulations, JY Chen and HK Yeddu, PHASE TRANSITIONS, 96, 596-606 (2023). (DOI: 10.1080/01411594.2023.2235061) (abstract)
Na2Ti3O7/C rods synthesized by modified sol-gel method as an anode material for sodium ion batteries and the revelation of Na+ intercalation, diffusion mechanism, FL Su and KS Dai and YM Kang and M Shui and J Shu, IONICS, 29, 4001-4012 (2023). (DOI: 10.1007/s11581-023-05119-3) (abstract)
Dislocation-mediated brittle-ductile transition of diamond under high pressure, P Wang and DX Zhou and HR Zhao and YC Lin and AM Nie and HT Wang, DIAMOND AND RELATED MATERIALS, 138, 110198 (2023). (DOI: 10.1016/j.diamond.2023.110198) (abstract)
A dynamic load balancing algorithm for CFD-DEM simulation with CPU-GPU heterogeneous computing, AQ Zhu and Q Chang and J Xu and W Ge, POWDER TECHNOLOGY, 428, 118782 (2023). (DOI: 10.1016/j.powtec.2023.118782) (abstract)
Effect of periodic image interactions on kink pair activation of screw dislocation, F Shuang and R Ji and LM Xiong and W Gao, COMPUTATIONAL MATERIALS SCIENCE, 228, 112369 (2023). (DOI: 10.1016/j.commatsci.2023.112369) (abstract)
Predicting mechanical properties of defective h-BN nanosheets using Data-Driven models, SA Mousavi and A Montazeri, COMPUTATIONAL MATERIALS SCIENCE, 228, 112380 (2023). (DOI: 10.1016/j.commatsci.2023.112380) (abstract)
Shock-induced deformation and spallation in CoCrFeMnNi high-entropy alloys at high strain-rates, WH Li and S Chen and Z Aitken and YW Zhang, INTERNATIONAL JOURNAL OF PLASTICITY, 168, 103691 (2023). (DOI: 10.1016/j.ijplas.2023.103691) (abstract)
Efficient machine learning of solute segregation energy based on physics-informed features, ZY Ma and ZL Pan, SCIENTIFIC REPORTS, 13 (2023). (DOI: 10.1038/s41598-023-38533-8) (abstract)
Mechanical Seed Mechanism to Facilitate Homogeneous Li Metal Growth, G Choi and Y Kim and J Choi and D Kim, ADVANCED ENERGY MATERIALS, 13 (2023). (DOI: 10.1002/aenm.202300816) (abstract)
Cross-platform hyperparameter optimization for machine learning interatomic potentials, DFT du Toit and VL Deringer, JOURNAL OF CHEMICAL PHYSICS, 159, 024803 (2023). (DOI: 10.1063/5.0155618) (abstract)
Reinforcement learning based hybrid bond-order coarse-grained interatomic potentials for exploring mesoscale aggregation in liquid- liquid mixtures, A Chandra and T Loeffler and HY Chan and XY Wang and GB Stephenson and MJ Servis and SKRS Sankaranarayanan, JOURNAL OF CHEMICAL PHYSICS, 159, 024114 (2023). (DOI: 10.1063/5.0151050) (abstract)
Application of machine-learning algorithms to predict the transport properties of Mie fluids, J Slepavicius and A Patti and JL McDonagh and C Avendano, JOURNAL OF CHEMICAL PHYSICS, 159, 024127 (2023). (DOI: 10.1063/5.0151123) (abstract)
Molecular Dynamics Simulation of Droplet Impact on a Hydrophobic 3D Elastic Surface, R Li and PZ Zhu and YM Xu and HS Lu and JC Rong, LANGMUIR, 39, 10280-10288 (2023). (DOI: 10.1021/acs.langmuir.3c01519) (abstract)
Nucleation of helium in pure liquid lithium, E Alvarez-Galera and J Marti and F Mazzanti and L Batet, JOURNAL OF CHEMICAL PHYSICS, 159, 024501 (2023). (DOI: 10.1063/5.0152704) (abstract)
PXLink: A simulation program of polymer crosslinking to study of polyamide membrane, C Zhang and GL Bu and MSJ Sajib and LD Meng and SY Xu and SZ Zheng and L Zhang and T Wei, COMPUTER PHYSICS COMMUNICATIONS, 291, 108840 (2023). (DOI: 10.1016/j.cpc.2023.108840) (abstract)
A synergistic effect of MXene/MWCNT enables self-healable and low percolation elastomer sensor: A combined experiment and all-atom molecular dynamics simulation, ZW Fu and QH Chen and JW He and S Li and R Ming and Y Wei and YH Xu and J Liu and LQ Zhang, COMPOSITES SCIENCE AND TECHNOLOGY, 242, 110155 (2023). (DOI: 10.1016/j.compscitech.2023.110155) (abstract)
Enhanced interlayer adhesion of wetted graphene oxide by confined water bridge, YY Zhao and K Zhou and YL Liu, JOURNAL OF CHEMICAL PHYSICS, 159, 024707 (2023). (DOI: 10.1063/5.0155956) (abstract)
Anisotropic molecular coarse-graining by force and torque matching with neural networks, MO Wilson and DM Huang, JOURNAL OF CHEMICAL PHYSICS, 159, 024110 (2023). (DOI: 10.1063/5.0143724) (abstract)
Equilibrium molecular dynamics evaluation of the solid-liquid friction coefficient: Role of timescales, H Oga and T Omori and L Joly and Y Yamaguchi, JOURNAL OF CHEMICAL PHYSICS, 159, 024701 (2023). (DOI: 10.1063/5.0155628) (abstract)
Structural transformations in single-crystalline AgPd nanoalloys from multiscale deep potential molecular dynamics, LF Guo and T Jin and S Shan and Q Tang and Z Li and CY Wang and JP Wang and BW Pan and Q Wang and FY Chen, JOURNAL OF CHEMICAL PHYSICS, 159, 024702 (2023). (DOI: 10.1063/5.0158918) (abstract)
AL4GAP: Active learning workflow for generating DFT-SCAN accurate machine-learning potentials for combinatorial molten salt mixtures, JC Guo and V Woo and DA Andersson and N Hoyt and M Williamson and I Foster and C Benmore and NE Jackson and G Sivaraman, JOURNAL OF CHEMICAL PHYSICS, 159, 024802 (2023). (DOI: 10.1063/5.0153021) (abstract)
Modeling the aqueous interface of amorphous TiO2 using deep potential molecular dynamics, ZT Ding and A Selloni, JOURNAL OF CHEMICAL PHYSICS, 159, 024706 (2023). (DOI: 10.1063/5.0157188) (abstract)
Effect of lattice distortion in high-entropy RE2Si2O7 and RE2SiO5 (RE=Ho, Er, Y, Yb, and Sc) on their thermal conductivity: Experimental and molecular dynamic simulation study, XY Liu and P Zhang and MZ Huang and Y Han and N Xu and Y Li and ZJ Zhang and W Pan and CL Wan, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 43, 6407-6415 (2023). (DOI: 10.1016/j.jeurceramsoc.2023.06.052) (abstract)
Structural, electronic, thermal and mechanical properties of C60-based fullerene two-dimensional networks explored by first-principles and machine learning, B Mortazavi, CARBON, 213, 118293 (2023). (DOI: 10.1016/j.carbon.2023.118293) (abstract)
Unveiling the effect of crystal orientation on gallium nitride cutting through MD simulation, YQ Wang and SY Zhang and H Xia and YQ Wu and H Huang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 259, 108619 (2023). (DOI: 10.1016/j.ijmecsci.2023.108619) (abstract)
High temperature interfacial dynamics in Nickel coated Aluminum nanoparticles, A Moitra, COMPUTATIONAL MATERIALS SCIENCE, 228, 112367 (2023). (DOI: 10.1016/j.commatsci.2023.112367) (abstract)
Evaluating the adhesion response of acrylonitrile-butadiene-styrene (ABS)/thermoplastic polyurethane (TPU) fused interface using multiscale simulation and experiments, JT Villada and GA Lyngdoh and R Paswan and B Oladipo and S Das, MATERIALS & DESIGN, 232, 112155 (2023). (DOI: 10.1016/j.matdes.2023.112155) (abstract)
End-to-end differentiability and tensor processing unit computing to accelerate materials' inverse design, H Liu and YH Liu and KV Li and ZJ Zhao and SS Schoenholz and ED Cubuk and P Gupta and M Bauchy, NPJ COMPUTATIONAL MATERIALS, 9, 121 (2023). (DOI: 10.1038/s41524-023-01080-x) (abstract)
Elucidating the Molecular Mechanism of CO2 Capture by Amino Acid Ionic Liquids, B Yoon and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 15663-15667 (2023). (DOI: 10.1021/jacs.3c03613) (abstract)
Interface microstructure effects on dynamic failure behavior of layered Cu/Ta microstructures, R Kumar and J Chen and A Mishra and AM Dongare, SCIENTIFIC REPORTS, 13, 11365 (2023). (DOI: 10.1038/s41598-023-37831-5) (abstract)
Interaction of pristine and novel graphene allotropes with copper nanoparticles: Coupled density functional and molecular dynamics study, KP Katin and AI Kochaev and IV Bereznitskiy and EB Kalika and S Kaya and R Flores-Moreno and MM Maslov, DIAMOND AND RELATED MATERIALS, 138, 110190 (2023). (DOI: 10.1016/j.diamond.2023.110190) (abstract)
Theoretical process of rubber nano-coating on calcium silicate hydrate film for durable cementitious materials, XD Zhu and A Zaoui and W Sekkal, CONSTRUCTION AND BUILDING MATERIALS, 397, 132441 (2023). (DOI: 10.1016/j.conbuildmat.2023.132441) (abstract)
An extension to VORO plus plus for multithreaded computation of Voronoi cells, JY Lu and EA Lazar and CH Rycroft, COMPUTER PHYSICS COMMUNICATIONS, 291, 108832 (2023). (DOI: 10.1016/j.cpc.2023.108832) (abstract)
Fitting the charged-optimized many-body potential for the Al-O-Se-Zn system, NA Pike and R Pachter, COMPUTATIONAL MATERIALS SCIENCE, 228, 112371 (2023). (DOI: 10.1016/j.commatsci.2023.112371) (abstract)
Investigation on plastic deformation mechanism of gradient nano- polycrystalline pure titanium by atomic simulation, TY Lin and S Liu and PJ Qu and XY Zhao, VACUUM, 215, 112396 (2023). (DOI: 10.1016/j.vacuum.2023.112396) (abstract)
Drag, lift, and buoyancy forces on a single large particle in dense granular flows, AV Yennemadi and DV Khakhar, PHYSICAL REVIEW FLUIDS, 8, 074301 (2023). (DOI: 10.1103/PhysRevFluids.8.074301) (abstract)
Athermal swelling and creep of heavily irradiated iron under uniaxial stress, L Stefanescu and M Boleininger and PW Ma, PHYSICAL REVIEW MATERIALS, 7, 073604 (2023). (DOI: 10.1103/PhysRevMaterials.7.073604) (abstract)
Molecular dynamics simulation and machine learning-based analysis for predicting tensile properties of high-entropy FeNiCrCoCu alloys, O Elgack and B Almomani and J Syarif and M Elazab and M Irshaid and M Al- Shabi, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 25, 5575-5585 (2023). (DOI: 10.1016/j.jmrt.2023.07.023) (abstract)
Molecular dynamics study on structural characteristics and mechanical properties of sodium aluminosilicate hydrate with immobilized radioactive Cs and Sr ions, TF Wang and YM Tu and T Guo and MX Fang and P Shi and L Yuan and C Wang and G Sas and L Elfgren, APPLIED CLAY SCIENCE, 243, 107042 (2023). (DOI: 10.1016/j.clay.2023.107042) (abstract)
Structural and Dynamical Properties of H2O and D2O under Confinement, CX Liang and A Rayabharam and NR Aluru, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 6532-6542 (2023). (DOI: 10.1021/acs.jpcb.3c02868) (abstract)
Molecular dynamics simulation of the Stribeck curve: Boundary lubrication, mixed lubrication, and hydrodynamic lubrication on the atomistic level, S Stephan and S Schmitt and H Hasse and HM Urbassek, FRICTION, 11, 2342-2366 (2023). (DOI: 10.1007/s40544-023-0745-y) (abstract)
Microscopic energy storage mechanism of dielectric polymer-coated supercapacitors, WH Gao and T Zhao and S Dong and XY Huang and ZL Xu, JOURNAL OF ENERGY STORAGE, 72, 108174 (2023). (DOI: 10.1016/j.est.2023.108174) (abstract)
Friction behaviour and mechanism of a-C films in hydrogen, nitrogen, and oxygen atmospheres: Insights from reactive molecular dynamics, XH Zhu and YY Luo and YH Liu and XW Wang and H Zhang and B Li, JOURNAL OF MOLECULAR LIQUIDS, 386, 122559 (2023). (DOI: 10.1016/j.molliq.2023.122559) (abstract)
Role of Side Chains in the Packing Structure and Dynamics of Conjugated Polymers, GS Jiao and YS Zhang and H Cheng and TF Shi and ZC Yan, MACROMOLECULES, 56, 5248-5258 (2023). (DOI: 10.1021/acs.macromol.3c00633) (abstract)
Selective Carbon Dioxide Binding on Carbon Quantum Dots, MT Broud and M Samandari and L Yu and DP Harper and DJ Keffer, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 13639-13650 (2023). (DOI: 10.1021/acs.jpcc.3c02885) (abstract)
Direct formation of novel Frank loop and stacking-fault tetrahedron complex, YP Li and YP Lin and DW Cui and HQ Deng and G Ran, ACTA MATERIALIA, 257, 119145 (2023). (DOI: 10.1016/j.actamat.2023.119145) (abstract)
A combined ensemble-volume average homogenization method for lattice structures with defects under dynamic and static loading, PL Barclay and DZ Zhang, COMPUTATIONAL MATERIALS SCIENCE, 228, 112357 (2023). (DOI: 10.1016/j.commatsci.2023.112357) (abstract)
Nano- and microscale characterization for interfacial transition zone of geopolymer stabilized recycled aggregate of asphalt pavement, HC Dan and MJ Li and JW Tan and HB Dan and ZM Ma and SL Ma, CONSTRUCTION AND BUILDING MATERIALS, 397, 132368 (2023). (DOI: 10.1016/j.conbuildmat.2023.132368) (abstract)
A spall and diffraction study of nanosecond pressure release across the iron ε-α phase boundary, G Righi and R Briggs and OR Deluigi and C Stan and S Singh and SM Clarke and EM Bringa and RF Smith and RE Rudd and HS Park and MA Meyers, ACTA MATERIALIA, 257, 119148 (2023). (DOI: 10.1016/j.actamat.2023.119148) (abstract)
The atomic structure evolution and strengthening mechanism in three- dimensional network graphene enhanced Cu: A molecular dynamics simulation, CJ Chen and HZ Bai and HW Bao and HD Xu and SH Yang and H Ma and Y Li and F Ma, JOURNAL OF ALLOYS AND COMPOUNDS, 963, 171293 (2023). (DOI: 10.1016/j.jallcom.2023.171293) (abstract)
Temperature-pressure phase diagram of confined monolayer water/ice at first-principles accuracy with a machine-learning force field, B Lin and J Jiang and XC Zeng and L Li, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-39829-z) (abstract)
Predicting scale-dependent chromatin polymer properties from systematic coarse-graining, S Kadam and K Kumari and V Manivannan and S Dutta and MK Mitra and R Padinhateeri, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-39907-2) (abstract)
Dynamics of upstream ESCRT organization at the HIV-1 budding site, A Hudait and JH Hurley and GA Voth, BIOPHYSICAL JOURNAL, 122, 2655-2674 (2023). (DOI: 10.1016/j.bpj.2023.05.020) (abstract)
Toughening two dimensional materials through lattice disorder, WH Xie and XB Zhang and YJ Wei and HJ Gao, CARBON, 213, 118268 (2023). (DOI: 10.1016/j.carbon.2023.118268) (abstract)
Nucleation and Crystallization of Polymer Melts under Cyclic Stretching: Entanglement Effect, CH Zhu and JH Zhao, MACROMOLECULES, 56, 5490-5501 (2023). (DOI: 10.1021/acs.macromol.3c00461) (abstract)
Omnidirectional Energy Harvesting Fleeces, CL Park and B Goh and SH Kim and J Choi, ACS APPLIED MATERIALS & INTERFACES, 15, 36688-36697 (2023). (DOI: 10.1021/acsami.3c06644) (abstract)
Zeolite Encapsulation of Indole as an Antibacterial with Controllable Release Property, TT Li and CE Ho and MX Han and P Peng and JJ Chen and Y Huang and B Li and Q Chen, LANGMUIR, 39, 10122-10132 (2023). (DOI: 10.1021/acs.langmuir.3c01063) (abstract)
Temperature-Mediated Phase Separation Enables Strong yet Reversible Mechanical and Adhesive Hydrogels, L Zhang and SH Wang and ZM Wang and ZY Liu and X Xu and H Liu and D Wang and ZQ Tian, ACS NANO, 17, 13948-13960 (2023). (DOI: 10.1021/acsnano.3c03910) (abstract)
Thermo-Osmosis in Charged Nanochannels: Effects of Surface Charge and Ionic Strength, WQ Chen and AP Jivkov and M Sedighi, ACS APPLIED MATERIALS & INTERFACES, 15, 34159-34171 (2023). (DOI: 10.1021/acsami.3c02559) (abstract)
Spontaneous sieving of water from ethanol using angstrom-sized nanopores, A Rayabharam and HR Qu and YH Wang and NR Aluru, NANOSCALE, 15, 12626-12633 (2023). (DOI: 10.1039/d3nr02768f) (abstract)
Development of novel natural gas hydrate inhibitor and the synergistic inhibition mechanism with NaCl: Experiments and molecular dynamics simulation, B Liao and JS Sun and JT Wang and XD Lv and JL Wang and JX Guo and KaiheLv and R Wang and JJ Zheng and ZX Chen, FUEL, 353, 129162 (2023). (DOI: 10.1016/j.fuel.2023.129162) (abstract)
Effects of solvents on Li plus distribution and dynamics in PVDF/LiFSI solid polymer electrolytes: An all-atom molecular dynamics simulation study, M Lemaalem and P Carbonniere, SOLID STATE IONICS, 399, 116304 (2023). (DOI: 10.1016/j.ssi.2023.116304) (abstract)
Transferability of Zr-Zr interatomic potentials, OG Nicholls and DG Frost and V Tuli and J Smutna and MR Wenman and PA Burr, JOURNAL OF NUCLEAR MATERIALS, 584, 154391 (2023). (DOI: 10.1016/j.jnucmat.2023.154391) (abstract)
Realizing long-cycling all-solid-state Li-In||TiS2 batteries using Li6+xMxAs1-xS5I (M=Si, Sn) sulfide solid electrolytes, PS Lu and Y Xia and GC Sun and DX Wu and SY Wu and WL Yan and X Zhu and JZ Lu and QH Niu and SC Shi and ZJ Sha and LQ Chen and H Li and F Wu, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-39686-w) (abstract)
Dynamics of fluid bilayer vesicles: Soft meshes and robust curvature energy discretization, A Farnudi and MR Ejtehadi and R Everaers, PHYSICAL REVIEW E, 108, 015301 (2023). (DOI: 10.1103/PhysRevE.108.015301) (abstract)
Effects of vacancies on the thermal conductivity of Si nanowires, M Túnica and PS Floris and P Torres and R Rurali, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 19660-19665 (2023). (DOI: 10.1039/d3cp01822a) (abstract)
Conformation and Dynamics of Ring Polymer Chains under Cylindrical Confinement, XY Han and XL Zhou and XH Wang and LL He, MACROMOLECULAR CHEMISTRY AND PHYSICS, 224 (2023). (DOI: 10.1002/macp.202300131) (abstract)
Improving Carrier Mobility of Near-Amorphous Donor-Acceptor Conjugated Polymer Thin Films via Promoting Intensive and Continuous Polymer Aggregations, R Chen and TY Jin and YD Liu and T Zhang and XY Liu and L Zhang and Y Chen and HX Li and XZ Duan and YC Han, MACROMOLECULES, 56, 5356-5368 (2023). (DOI: 10.1021/acs.macromol.3c00316) (abstract)
Atomistic Study of the Bandgap Engineering of Two-Dimensional Silicon Carbide by Hydrogenation, HTT Tran and PM Nguyen and H Van Nguyen and TV Chong and V Bubanja and H Van Vo, ACS OMEGA, 8, 25424-25431 (2023). (DOI: 10.1021/acsomega.3c02914) (abstract)
Ultrathin liquid film phase change heat transfer on fractal wettability surfaces, Q Cao and ZR Li and Z Cui, JOURNAL OF MOLECULAR LIQUIDS, 386, 122530 (2023). (DOI: 10.1016/j.molliq.2023.122530) (abstract)
Revealing the toughening mechanisms in graphene/tungsten nanocomposites with hierarchical nacre-like structures, YQ Hu and SH Ding and JF Xu and YH Zhang and JJ Li and WW Wu and R Xia, COMPOSITE STRUCTURES, 321, 117322 (2023). (DOI: 10.1016/j.compstruct.2023.117322) (abstract)
Enhancing the Whole Migration Kinetics of Na+ in the Anode Side for Advanced Ultralow Temperature Sodium-Ion Hybrid Capacitor, JF Ruan and SN Luo and SF Wang and JM Hu and F Fang and F Wang and M Chen and SY Zheng and DL Sun and Y Song, ADVANCED ENERGY MATERIALS, 13 (2023). (DOI: 10.1002/aenm.202301509) (abstract)
Reactive molecular dynamics simulations of multicomponent models for RP-3 jet fuel in combustion at supercritical conditions: A comprehensive mechanism study, Y Yu and L Song and J Jiang and FQ Zhao and SY Xu and XH Ju, CHEMICAL PHYSICS, 573, 112008 (2023). (DOI: 10.1016/j.chemphys.2023.112008) (abstract)
The key role of interfacial non-bonding interactions in regulating lubricant viscosity using nanoparticles, P Yue and YJ Zhang and SM Zhang and JJ Jia and K Han and NN Song, TRIBOLOGY INTERNATIONAL, 187, 108716 (2023). (DOI: 10.1016/j.triboint.2023.108716) (abstract)
Atomic-scale insights into the precipitation behaviors of copper atoms in liquid lithium, C Xu and ZY Li and LG Chen and YJ Ji and WY Hu and BW Huang, FUSION ENGINEERING AND DESIGN, 194, 113901 (2023). (DOI: 10.1016/j.fusengdes.2023.113901) (abstract)
Thermal conductivity of hydrogenated h-BN nanosheets: a reactive force field study, JFN Dethan, SOFT MATERIALS, 21, 271-279 (2023). (DOI: 10.1080/1539445X.2023.2232773) (abstract)
Aqueous Stability of Metal-Organic Frameworks Using ReaxFF-Based Metadynamics Simulations, YJ Yang and YK Shin and H Ooe and XY Yin and XY Zhang and ACT van Duin and Y Murase and JC Mauro, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 6374-6384 (2023). (DOI: 10.1021/acs.jpcb.3c00563) (abstract)
Manipulating the Thermal Conductivity of the Graphene/Poly(vinyl alcohol) Composite via Surface Functionalization: A Multiscale Simulation, SD Yang and WF Zhang and RB Ma and HX Li and YL Lu and XY Zhao and LQ Zhang and YY Gao, LANGMUIR, 39, 9703-9714 (2023). (DOI: 10.1021/acs.langmuir.3c00677) (abstract)
Enhanced Pulley Effect for Translocation: The Interplay of Electrostatic and Hydrodynamic Forces, N Afrasiabian and MT Wei and C Denniston, BIOMACROMOLECULES, 24, 4103-4112 (2023). (DOI: 10.1021/acs.biomac.3c00473) (abstract)
Programmable Synthesis of High-Entropy Nanoalloys for Efficient Ethanol Oxidation Reaction, MF Li and CM Huang and H Yang and Y Wang and XC Song and T Cheng and JT Jiang and YF Lu and MC Liu and Q Yuan and ZZ Ye and Z Hu and HW Huang, ACS NANO, 17, 13659-13671 (2023). (DOI: 10.1021/acsnano.3c02762) (abstract)
Increase in Charge and Density Improves the Strength and Toughness of Mussel Foot Protein 5 Inspired Protein Materials, JJ Graham and S Keten, ACS BIOMATERIALS SCIENCE & ENGINEERING, 9, 4662-4672 (2023). (DOI: 10.1021/acsbiomaterials.3c00088) (abstract)
Exploring thermodynamic and structural properties of carbon nanotube/thermoplastic polyurethane nanocomposites from atomistic molecular dynamics simulations, JX Shen and X Li and P Li and B Shentu, RSC ADVANCES, 13, 21080-21087 (2023). (DOI: 10.1039/d3ra03000h) (abstract)
On the Active Components in Crystalline Li-Nb-O and Li-Ta-O Coatings from First Principles, HN Chen and ZY Deng and YH Li and P Canepa, CHEMISTRY OF MATERIALS, 35, 5657-5670 (2023). (DOI: 10.1021/acs.chemmater.3c01197) (abstract)
Anharmonicity and the emergence of diffusive behavior in a lattice- solute model solid-state electrolyte, C Beg and J Kieffer, COMPUTATIONAL MATERIALS SCIENCE, 228, 112359 (2023). (DOI: 10.1016/j.commatsci.2023.112359) (abstract)
Plasticity in cyclic indentation of a Cu-Zr-based bulk metallic glass after tensile loading: An experimental and molecular dynamics simulation study, KE Avila and VH Vardanyan and T Zhu and S Küchemann and M Smaga and HM Urbassek, JOURNAL OF NON-CRYSTALLINE SOLIDS, 617, 122486 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122486) (abstract)
Micromechanical mechanism of oil/brine/rock interfacial interactions based on first-principles calculations, FL Cui and X Jin and J Xia and H Liu and HA Wu and FC Wang, JOURNAL OF MOLECULAR LIQUIDS, 386, 122502 (2023). (DOI: 10.1016/j.molliq.2023.122502) (abstract)
Active dynamics of linear chains and rings in porous media, L Theeyancheri and S Chaki and T Bhattacharjee and R Chakrabarti, JOURNAL OF CHEMICAL PHYSICS, 159, 014902 (2023). (DOI: 10.1063/5.0148744) (abstract)
MATILDA.FT: A mesoscale simulation package for inhomogeneous soft matter, ZM Jedlinska and C Tabedzki and C Gillespie and N Hess and A Yang and RA Riggleman, JOURNAL OF CHEMICAL PHYSICS, 159, 014108 (2023). (DOI: 10.1063/5.0145006) (abstract)
Mode-coupling theory for mixtures of athermal self-propelled particles, VE Debets and LMC Janssen, JOURNAL OF CHEMICAL PHYSICS, 159, 014502 (2023). (DOI: 10.1063/5.0155142) (abstract)
Revisiting the effect of shear stress on the γ→α phase transition of cerium under shock loading, K Zhao and YJ Gu and F Zhao and QF Chen, MECHANICS OF MATERIALS, 184, 104743 (2023). (DOI: 10.1016/j.mechmat.2023.104743) (abstract)
Superior strength-ductility synergy in three-dimensional heterogeneous- nanostructured metals, GD Li and JX Jiang and HC Ma and RX Zheng and S Gao and ST Zhao and CL Ma and K Ameyama and B Ding and XY Li, ACTA MATERIALIA, 256, 119143 (2023). (DOI: 10.1016/j.actamat.2023.119143) (abstract)
Icosahedron-dominated tension-compression asymmetry and brittle-ductile transition of metallic glass, JG Yu and CL Han and FP Yu and C Dong and G Zhao and CY Gong and MC Wang and QX Zhang, JOURNAL OF MATERIALS RESEARCH, 38, 3901-3912 (2023). (DOI: 10.1557/s43578-023-01107-5) (abstract)
Transport properties of ZIF-8 nanocrystals for hydrogen adsorption: Molecular dynamics study, HS He and DL Feng and XX Zhang and YH Feng, JOURNAL OF ENERGY STORAGE, 72, 108270 (2023). (DOI: 10.1016/j.est.2023.108270) (abstract)
Simulation study of the effects of polymer network dynamics and mesh confinement on the diffusion and structural relaxation of penetrants, TW Lin and BC Mei and KS Schweizer and CE Sing, JOURNAL OF CHEMICAL PHYSICS, 159, 014904 (2023). (DOI: 10.1063/5.0148247) (abstract)
Quantifying disorder one atom at a time using an interpretable graph neural network paradigm, J Chapman and TM Hsu and X Chen and TW Heo and BC Wood, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-39755-0) (abstract)
Molecular dynamic simulations of the heat transfer in double-layered graphene/silicene nanosheets, H Pourmirzaagha and S Rouhi, PHYSICA B-CONDENSED MATTER, 666, 415079 (2023). (DOI: 10.1016/j.physb.2023.415079) (abstract)
Physics-Informed Multistage Machine Learning Strategy for the Nanomachining-Induced Plastic Deformation Behavior, BB Xie and SY Peng and J Li and QH Fang and PK Liaw, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202300146) (abstract)
Irradiation Resistance of CoCrCuFeNi High Entropy Alloy under Successive Bombardment, R Li and L Guo and Y Liu and QS Xu and Q Peng, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 36, 1482-1492 (2023). (DOI: 10.1007/s40195-023-01577-w) (abstract)
Application of computational approaches in biomembranes: From structure to function, JJ Guo and YQ Bao and MR Li and S Li and LL Xi and PY Xin and L Wu and HX Liu and YG Mu, WILEY INTERDISCIPLINARY REVIEWS- COMPUTATIONAL MOLECULAR SCIENCE, 13 (2023). (DOI: 10.1002/wcms.1679) (abstract)
Electric-field frictional effects in confined zwitterionic molecules, MM Gianetti and R Guerra and A Vanossi and M Urbakh and N Manini, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 19037-19045 (2023). (DOI: 10.1039/d3cp00914a) (abstract)
Simulations of Glass Transition and Mechanical Behavior of Off- Stoichiometric Crosslinked Polymers, CT Bezik and EM Redline and JC Foster and AL Frischknecht, MACROMOLECULES, 56, 5268-5277 (2023). (DOI: 10.1021/acs.macromol.3c00924) (abstract)
Sintering Behavior and Activation Energy of Fe2O3 Nanoparticles: A Molecular Dynamics Research, LL Niu and ZJ Liu and JL Zhang and JQ Huang and YZ Wang and Q Cheng and LY Hao, JOM, 75, 3827-3835 (2023). (DOI: 10.1007/s11837-023-05969-2) (abstract)
Coarse-grained modeling for predicting the piezoresistive response of CNT-elastomer nanocomposite, J Yeo and JY Jung and S Ryu, FRONTIERS IN MATERIALS, 10, 1219688 (2023). (DOI: 10.3389/fmats.2023.1219688) (abstract)
Study of Nanoscale Microprotrusions on Metal Electrode Surfaces Under High Electric Fields, YY Zhang and H Yu and ZK Yuan and MS Gu and FP Deng and XJ Qian and CL Lang, IEEE TRANSACTIONS ON PLASMA SCIENCE, 51, 2428-2435 (2023). (DOI: 10.1109/TPS.2023.3288900) (abstract)
Effect of graphene on solid-liquid coexistence in Cu nanodroplets, Q Zheng and ZA Tian and TH Gao and YC Liang and Q Chen and Q Xie, APPLIED SURFACE SCIENCE, 637, 157952 (2023). (DOI: 10.1016/j.apsusc.2023.157952) (abstract)
Structure and dynamics of an active polymer chain inside a nanochannel grafted with polymers, R Sahoo and R Chakrabarti, SOFT MATTER, 19, 5978-5988 (2023). (DOI: 10.1039/d3sm00618b) (abstract)
Roles of MnO and MgO on structural and thermophysical properties of SiO2-MnO-MgO-B2O3 welding Fluxes: A molecular dynamics study, H Yuan and ZJ Wang and YY Zhang and C Wang, JOURNAL OF MOLECULAR LIQUIDS, 386, 122501 (2023). (DOI: 10.1016/j.molliq.2023.122501) (abstract)
Elastic energy and interactions between twin boundaries in nanotwinned gold, YF Woguem and P Godard and J Durinck and S Brochard, COMPUTATIONAL MATERIALS SCIENCE, 228, 112355 (2023). (DOI: 10.1016/j.commatsci.2023.112355) (abstract)
Analysis of the structure and viscosity of iron melts containing titanium at various concentration, XY Fan and SC Gao and JL Zhang and KX Jiao, JOURNAL OF MOLECULAR LIQUIDS, 386, 122519 (2023). (DOI: 10.1016/j.molliq.2023.122519) (abstract)
Understanding hydrogen electrocatalysis by probing the hydrogen-bond network of water at the electrified Pt-solution interface, Q Sun and NJ Oliveira and S Kwon and S Tyukhtenko and JJ Guo and N Myrthil and SA Lopez and I Kendrick and S Mukerjee and L Ma and SN Ehrlich and JK Li and WA Goddard and YS Yan and QY Jia, NATURE ENERGY, 8, 859-869 (2023). (DOI: 10.1038/s41560-023-01302-y) (abstract)
Unusual thermal transport in molecular crystals, ZY Liu and PW Chung, MATERIALS TODAY PHYSICS, 36, 101163 (2023). (DOI: 10.1016/j.mtphys.2023.101163) (abstract)
Effects of chemical randomness on strength contributors and dislocation behaviors in a bcc multiprincipal element alloy, S Lyu and W Li and YH Xia and Y Chen and AHW Ngan, PHYSICAL REVIEW MATERIALS, 7, 073602 (2023). (DOI: 10.1103/PhysRevMaterials.7.073602) (abstract)
Mobility percolation as a source of Johari-Goldstein relaxation in glasses, L Gao and Y Sun and HB Yu, PHYSICAL REVIEW B, 108, 014201 (2023). (DOI: 10.1103/PhysRevB.108.014201) (abstract)
Bayesian coarsening: rapid tuning of polymer model parameters, H Weeratunge and D Robe and A Menzel and AW Phillips and M Kirley and K Smith-Miles and E Hajizadeh, RHEOLOGICA ACTA, 62, 477-490 (2023). (DOI: 10.1007/s00397-023-01397-w) (abstract)
Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal, BI Armstrong and A Silvestri and MD De La Pierre and P Raiteri and JD Gale, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 13958-13968 (2023). (DOI: 10.1021/acs.jpcc.3c02864) (abstract)
Understanding Mass Dependence of Glass Formation in Ring Polymers, XY Song and ZY Yang and QL Yuan and SW Li and ZQ Tang and YT Dong and SC Jiang and WS Xu, CHINESE JOURNAL OF POLYMER SCIENCE, 41, 1447-1461 (2023). (DOI: 10.1007/s10118-023-3004-5) (abstract)
Nanoparticles Surface Energy Effect on Mechanical Properties and Microscopic Deformation of 3D Heterogeneous Nanostructures, MB Khan and MM Azeem and MQ Zafar and G Hussain, NANO, 18, 2350053 (2023). (DOI: 10.1142/S1793292023500534) (abstract)
Machine learning of atomic dynamics and statistical surface identities in gold nanoparticles, D Rapetti and M Delle Piane and M Cioni and D Polino and R Ferrando and GM Pavan, COMMUNICATIONS CHEMISTRY, 6, 143 (2023). (DOI: 10.1038/s42004-023-00936-z) (abstract)
The effect of glycerol additive on high value-added chemicals from tobacco waste pyrolysis, JH Wang and XJ Zhang and Q Xia and SY Fang and AF Hu and J Wen and SJ Zhou and WX Chen and GL Zhuang, JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 11, 110489 (2023). (DOI: 10.1016/j.jece.2023.110489) (abstract)
Defect engineering of porous aromatic frameworks via end capping improves dioxane removal from water, AN Yang and BC Bukowski and DM Anstine and CM Colina and RQ Snurr and WR Dichtel, MATTER, 6, 2263-2273 (2023). (DOI: 10.1016/j.matt.2023.06.013) (abstract)
Estimation of different calculation models for evaluating heavy ion- induced damage in plasma facing materials, F Sun and DY Chen and C Hao and Y Oya and J Zhu and D Li and L Luo and Y Wu, FUSION ENGINEERING AND DESIGN, 194, 113910 (2023). (DOI: 10.1016/j.fusengdes.2023.113910) (abstract)
Atomistic study of the impact response of bicontinuous nanoporous gold as a protection medium: Effect of porous-nonporous interface on failure evolution, MH Saffarini and T Sewell and YC Su and Z Chen, COMPUTATIONAL MATERIALS SCIENCE, 228, 112363 (2023). (DOI: 10.1016/j.commatsci.2023.112363) (abstract)
Sequential hydrogen storage in phosphorene nanotubes: A molecular dynamics study, W Zhang and Y Cui and CH Zhu and BY Huang and SB Yan and YL Lou and P Zhang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 23909-23916 (2023). (DOI: 10.1016/j.ijhydene.2023.03.212) (abstract)
Local molecular asymmetry mediated self-adaptive pinning force on the contact line, X Huang and JC Fan and HA Wu and FC Wang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 674, 131987 (2023). (DOI: 10.1016/j.colsurfa.2023.131987) (abstract)
Inhibiting gas generation to achieve ultralong-lifespan lithium-ion batteries at low temperatures, ZH Li and N Yao and LG Yu and YX Yao and CB Jin and Y Yang and Y Xiao and XY Yue and WL Cai and L Xu and P Wu and C Yan and Q Zhang, MATTER, 6, 2274-2292 (2023). (DOI: 10.1016/j.matt.2023.04.012) (abstract)
Real-Time In Situ Observation of CsPbBr3 Perovskite Nanoplatelets Transforming into Nanosheets, A Prabhakaran and ZY Dang and R Dhall and F Camerin and S Marín-Aguilar and B Dhanabalan and A Castelli and R Brescia and L Manna and M Dijkstra and MP Arciniegas, ACS NANO, 17, 13648-13658 (2023). (DOI: 10.1021/acsnano.3c02477) (abstract)
Atomic dynamics in fluids: Normal mode analysis revisited, J Moon and L Lindsay and T Egami, PHYSICAL REVIEW E, 108, 014601 (2023). (DOI: 10.1103/PhysRevE.108.014601) (abstract)
Accurate force-field methodology capturing atomic reconstructions in transition metal dichalcogenide moiré system, CEM Nielsen and M da Cruz and A Torche and G Bester, PHYSICAL REVIEW B, 108, 045402 (2023). (DOI: 10.1103/PhysRevB.108.045402) (abstract)
Molecular dynamics simulations of GaAs crystal growth under different strains, YK Yuan and Q Chen and TH Gao and YC Liang and Q Xie and ZA Tian and Q Zheng and F Lu, ACTA PHYSICA SINICA, 72, 136801 (2023). (DOI: 10.7498/aps.72.20221860) (abstract)
Compositionally complex perovskite oxides: Discovering a new class of solid electrolytes with interface-enabled conductivity improvements, ST Ko and T Lee and J Qi and DW Zhang and WT Peng and X Wang and WC Tsai and SK Sun and ZK Wang and WJ Bowman and SP Ong and XQ Pan and J Luo, MATTER, 6, 2395-2418 (2023). (DOI: 10.1016/j.matt.2023.05.035) (abstract)
Molecular dynamics simulations of GaAs crystal growth under different strains br, YK Yuan and C Qian and TH Gad and YC Liang and X Quan and ZA Tian and Z Quan and L Fei, ACTA PHYSICA SINICA, 72, 136801 (2023). (DOI: 10.7498/ape.72.20221660) (abstract)
Changing of the Interfacial Contacts and Shear Behaviors between a-C Films Caused by Si Doping, SF Lu and FL Duan, LANGMUIR, 39, 9725-9733 (2023). (DOI: 10.1021/acs.langmuir.3c00764) (abstract)
Effect of Achiral Glycine Residue on the Handedness of Surfactant-Like Short Peptide Self-Assembly Nanofibers, JQ Wang and DB Yang and K Qi and SK Lai and XH Li and XF Ju and WL Liu and CY He and D Wang and YR Zhao and YB Ke and H Xu, LANGMUIR, 39, 9932-9941 (2023). (DOI: 10.1021/acs.langmuir.3c01165) (abstract)
Layered Threshold Pressure of Tight Oil in Nanopores: A Molecular Dynamics Simulation Study, S Wang and J Wang and HQ Zhang and S Chen and SY Yin and HQ Liu and ZS Wang, ENERGY & FUELS, 37, 10235-10247 (2023). (DOI: 10.1021/acs.energyfuels.3c01255) (abstract)
Oxidation Rate and Crystallinity Dynamics of Silver Nanoparticles at High Temperatures, D Chaparro and E Goudeli, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 13389-13397 (2023). (DOI: 10.1021/acs.jpcc.3c03163) (abstract)
TribChem: A Software for the First-Principles, High-Throughput Study of Solid Interfaces and Their Tribological Properties, G Losi and O Chehaimi and MC Righi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5231-5241 (2023). (DOI: 10.1021/acs.jctc.3c00459) (abstract)
A review of numerical investigation on pool boiling, HT Jiang and YW Liu and HQ Chu, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 148, 8697-8745 (2023). (DOI: 10.1007/s10973-023-12292-0) (abstract)
Atomistic understanding of rough surface on the interfacial friction behavior during the chemical mechanical polishing process of diamond, S Yuan and XG Guo and H Wang and RK Kang and S Gao, FRICTION (2023). (DOI: 10.1007/s40544-023-0760-8) (abstract)
Grain size and scratching depth dependent tribological characteristics of CrCoNi medium-entropy alloy coatings: A molecular dynamics simulation study, J Zhang and GY Deng and WY Li and SW Li and Y Yan and XJ Liu and TB Ma and L Gao, SURFACE & COATINGS TECHNOLOGY, 468, 129772 (2023). (DOI: 10.1016/j.surfcoat.2023.129772) (abstract)
Atomic study on the deformation behavior of nanotwinned CoCrCuFeNi high entropy alloy during nanoscratching, B Zhu and D Zhao and YH Niu and ZQ Zhang and HW Zhao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 25, 4020-4035 (2023). (DOI: 10.1016/j.jmrt.2023.06.166) (abstract)
Structural, spectral, and dynamical behaviors of biodegradable choline- based ionic liquids (CBILs) confined inside neutral and charged mxene nanopores for supercapacitor applications, A Nikpour and M Moosavi and M Torkzadeh, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 674, 131968 (2023). (DOI: 10.1016/j.colsurfa.2023.131968) (abstract)
An ab initio simulation on electron beam physical vapor deposition of Gd2Zr2O7 coating by density functional theory and kinetic Monte Carlo, HL Fan and XD He and J Gao and GP Song and YT Zheng and CC Zhu and YL Bai, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 6413-6424 (2023). (DOI: 10.1111/jace.19275) (abstract)
Amorphous shear bands in crystalline materials as drivers of plasticity, XX Hu and NH Liu and V Jambur and S Attarian and RR Su and HL Zhang and JQ Xi and HB Luo and J Perepezko and I Szlufarska, NATURE MATERIALS, 22, 1071-+ (2023). (DOI: 10.1038/s41563-023-01597-y) (abstract)
Nanobubble-Induced Aggregation of Ultrafine Particles: A Molecular Dynamics Study, E Bird and Z Liang, LANGMUIR, 39, 9744-9756 (2023). (DOI: 10.1021/acs.langmuir.3c00787) (abstract)
Does the Sign of Charge Affect the Surface Affinity of Simple Ions?, G Hantal and M Klfma and L McFegan and J Kolafa and P Jedlovszky, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 6205-6216 (2023). (DOI: 10.1021/acs.jpcb.3c02641) (abstract)
Discrete element model for powder grain interactions under high compressive stress, SA Silling, INTERNATIONAL JOURNAL OF FRACTURE, 244, 149-162 (2023). (DOI: 10.1007/s10704-023-00724-9) (abstract)
Two-dimensional non-linear hydrodynamics and nanofluidics, M Trushin and A Carvalho and AHC Neto, COMMUNICATIONS PHYSICS, 6, 162 (2023). (DOI: 10.1038/s42005-023-01274-1) (abstract)
Automated extraction of interfacial dislocations and disconnections from atomistic data, N Deka and A Stukowski and RB Sills, ACTA MATERIALIA, 256, 119096 (2023). (DOI: 10.1016/j.actamat.2023.119096) (abstract)
Early Stage Growth Process of Dinaphtho2,3-b:2',3'-fthieno3,2-bthiophene (DNTT) Thin Film, N Hiroshiba and Y Kawano and R Ongko and R Matsubara and A Kubono and H Kojima and K Koike, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 220 (2023). (DOI: 10.1002/pssa.202300252) (abstract)
Modeling and simulation of coverage and film properties in deposition process on large-scale pattern using statistical ensemble method, N Kuboi and H Matsugai and T Tatsumi and S Kobayashi and Y Hagimoto and H Iwamoto, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, SI1006 (2023). (DOI: 10.35848/1347-4065/acbebb) (abstract)
A computational building block approach towards multiscale architected materials analysis and design with application to hierarchical metal metamaterials, MJ Buehler, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 054001 (2023). (DOI: 10.1088/1361-651X/accfb5) (abstract)
Parallel simulation via SPPARKS of on-lattice kinetic and Metropolis Monte Carlo models for materials processing, JA Mitchell and F Abdeljawad and C Battaile and C Garcia-Cardona and EA Holm and ER Homer and J Madison and TM Rodgers and AP Thompson and V Tikare and E Webb and SJ Plimpton, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 055001 (2023). (DOI: 10.1088/1361-651X/accc4b) (abstract)
An improved grand-potential phase-field model of solid-state sintering for many particles, M Seiz and H Hierl and B Nestler, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 055006 (2023). (DOI: 10.1088/1361-651X/acd56d) (abstract)
Shear behavior of SiCf/SiC interface under the thermo-chemo- mechanical influence and machine-learning-based interfacial microstructure design, SH Chen and N Xu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 055005 (2023). (DOI: 10.1088/1361-651X/acd4d5) (abstract)
Hydrogen-Induced Attractive Force Between Two Partials of Edge Dislocation in Nickel, JJ Guo and Y Zhang and DK Chen, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 90, 071007 (2023). (DOI: 10.1115/1.4057049) (abstract)
Molecular dynamics studies of the effect of intermediate Fe layer thickness on the enhanced strength and ductility of Cu/Fe/Ni multilayer, WW Pang and XT Feng and RB Chen and AS Liu and K Xin, PHYSICA SCRIPTA, 98, 075942 (2023). (DOI: 10.1088/1402-4896/acdf91) (abstract)
Modeling the Interaction and Uptake of Cd-As(V) Mixture to Wheat Roots Affected by Humic Acids, in Terms of root cell Membrane Surface Potential (ψ0), B Xu and YY Zhou and MY Huang and PX Cui and TL Wu and DM Zhou and C Liu and YJ Wang, BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY, 111, 10 (2023). (DOI: 10.1007/s00128-023-03765-x) (abstract)
A Theoretical and Experimental Study on High-Efficiency and Ultra-Low Damage Machining of Diamond, S Yuan and XG Guo and H Wang and S Gao, JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING-TRANSACTIONS OF THE ASME, 145, 071006 (2023). (DOI: 10.1115/1.4057008) (abstract)
Interatomic potential optimization to determine phase transitions in PbTiO3 based on phonon dispersion, K Tanaka and Y Sakai and S Taniguchi and K Shimomai and Y Iwazaki, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 131, 252-257 (2023). (DOI: 10.2109/jcersj2.22165) (abstract)
Compositional design for SrTiO3 crystal precipitation from spinodal- type borosilicate glass containing large amounts of TiO2, K Hattori and M Shimizu and Y Daiko, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 131, 313-319 (2023). (DOI: 10.2109/jcersj2.23010) (abstract)
Effects of inclusion type and inclusion radius on deformation characteristic and failure mechanism inside monocrystalline NiFeCr alloy, TX Bui and TH Fang and CI Lee, JOURNAL OF ALLOYS AND COMPOUNDS, 962, 171062 (2023). (DOI: 10.1016/j.jallcom.2023.171062) (abstract)
An Atomistic Study of the Tensile Deformation of Carbon Nanotube- Polymethylmethacrylate Composites, A Raj and SMAA Alvi and K Islam and M Motalab and SZ Xu, POLYMERS, 15, 2956 (2023). (DOI: 10.3390/polym15132956) (abstract)
Strength and Electrical Properties of Cementitious Composite with Integrated Carbon Nanotubes, A Lushnikova and O Plé and YD Gomes and XH Jia and W Yang, MATERIALS, 16, 4771 (2023). (DOI: 10.3390/ma16134771) (abstract)
Molecular Dynamics Simulation of High Temperature Mechanical Properties of Nano-Polycrystalline Beryllium Oxide and Relevant Experimental Verification, MD Hou and XW Zhou and ML Liu and B Liu, ENERGIES, 16, 4927 (2023). (DOI: 10.3390/en16134927) (abstract)
Mechanical Properties and Deformation Mechanisms of Nanocrystalline U-10Mo Alloys by Molecular Dynamics Simulation, XL Ou and YX Shen and Y Yang and ZJ You and P Wang and YX Yang and XF Tian, MATERIALS, 16, 4618 (2023). (DOI: 10.3390/ma16134618) (abstract)
Size- and Chirality-Dependent Structural and Mechanical Properties of Single-Walled Phenine Nanotubes, YJ Liu and RJ Wang and LY Wang and J Xia and CY Wang and C Tang, MATERIALS, 16, 4706 (2023). (DOI: 10.3390/ma16134706) (abstract)
Molecular dynamics simulation study of nano-cutting interaction mechanisms in grain boundary affect zone segregated Cu alloys, HS Han and WL Ye and F Zhang and DS Zhu and YF Shen and XS Xiong, JOURNAL OF NANOPARTICLE RESEARCH, 25, 139 (2023). (DOI: 10.1007/s11051-023-05774-7) (abstract)
Molecular simulation of water permeation and salt rejection for MoS2 nanoslit membranes, XM Yang and XN Yang, DESALINATION, 564, 116787 (2023). (DOI: 10.1016/j.desal.2023.116787) (abstract)
Enhancing the Mechanical Stability of 2D Fullerene with a Graphene Substrate and Encapsulation, TT Yu and JY Li and MJ Han and YH Zhang and HP Li and Q Peng and HK Tang, NANOMATERIALS, 13, 1936 (2023). (DOI: 10.3390/nano13131936) (abstract)
The Role of Polymer Chain Stiffness and Guest Nanoparticle Loading in Improving the Glass Transition Temperature of Polymer Nanocomposites, RAA Khan and MB Luo and AM Alsaad and IA Qattan and S Abedrabbo and DY Hua and A Zulfqar, NANOMATERIALS, 13, 1896 (2023). (DOI: 10.3390/nano13131896) (abstract)
Boundaries; kink versus ripplocation in graphite, MAX phases and other layered solids, K Sudhakar and G Plummer and GJ Tucker and MW Barsoum, CARBON, 213, 118221 (2023). (DOI: 10.1016/j.carbon.2023.118221) (abstract)
Multi-Theory Comparisons of Molecular Simulation Approaches to TiO2/H2O Interfacial Systems, D O'Carroll and NJ English, CRYSTALS, 13, 1122 (2023). (DOI: 10.3390/cryst13071122) (abstract)
Atomic structure of ZrO2-doped Li2O-SiO2-based multi-component glasses revealed by molecular dynamics-reverse Monte Carlo modeling, R Toyoda and K Usui and T Hirota and K Kimura and Y Onodera and MR Cicconi and R Belli and M Brehl and J Lubauer and U Lohbauer and H Tajiri and K Ikeda and T Hayakawa and D de Ligny and S Kohara and K Hayashi, JOURNAL OF NON-CRYSTALLINE SOLIDS, 616, 122472 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122472) (abstract)
Computer Simulation Insight into the Adsorption and Diffusion of Polyelectrolytes on Oppositely Charged Surface, AA Glagoleva and AA Yaroslavov and VV Vasilevskaya, POLYMERS, 15, 2845 (2023). (DOI: 10.3390/polym15132845) (abstract)
Effect of Void Defects on the Indentation Behavior of Ni/Ni3Al Crystal, LL Yang and K Sun and HY Wu, NANOMATERIALS, 13, 1969 (2023). (DOI: 10.3390/nano13131969) (abstract)
Prediction and evaluation of thermal conductivity in nanomaterial- reinforced cementitious composites, Y Yang and YX Wang and J Cao, CEMENT AND CONCRETE RESEARCH, 172, 107240 (2023). (DOI: 10.1016/j.cemconres.2023.107240) (abstract)
Colloidal stability of graphene in aqueous medium: a theoretical approach through molecular dynamics, I Montes-Zavala and EO Castrejón- González and JA González-Calderón and V Rico-Ramírez, JOURNAL OF MOLECULAR MODELING, 29, 220 (2023). (DOI: 10.1007/s00894-023-05613-5) (abstract)
Structural Characterization and Molecular Model Construction of High- Ash Coal from Northern China, BK Zhu and XS Dong and YP Fan and XM Ma and SL Yao and YP Fu and RX Chen and M Chang, MOLECULES, 28, 5593 (2023). (DOI: 10.3390/molecules28145593) (abstract)
Puzzles of Surface Segregation in Binary Pt-Pd Nanoparticles: Molecular Dynamics and Thermodynamic Simulations, V Samsonov and A Romanov and I Talyzin and A Lutsay and D Zhigunov and V Puytov, METALS, 13, 1269 (2023). (DOI: 10.3390/met13071269) (abstract)
Mechano-Chemical Properties and Tribological Performance of Thin Perfluoropolyether (PFPE) Lubricant Film under Environmental Contaminants, YJ Jung and CD Yeo, LUBRICANTS, 11, 306 (2023). (DOI: 10.3390/lubricants11070306) (abstract)
Molecular Dynamics Modeling for the Determination of Elastic Moduli of Polymer-Single-Walled Carbon Nanotube Composites, A Shamsieva and A Evseev and I Piyanzina and O Nedopekin and D Tayurskii, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 11807 (2023). (DOI: 10.3390/ijms241411807) (abstract)
Atomistic to Mesoscopic Modelling of Thermophysical Properties of Graphene-Reinforced Epoxy Nanocomposites, A Muhammad and CS Ezquerro and R Srivastava and P Asinari and M Laspalas and A Chiminelli and M Fasano, NANOMATERIALS, 13, 1960 (2023). (DOI: 10.3390/nano13131960) (abstract)
Chemical Feedback in Templated Reaction-Assembly of Polyelectrolyte Complex Micelles: A Molecular Simulation Study of the Kinetics and Clustering, C Gioldasis and A Gkamas and OA Moultos and CH Vlahos, POLYMERS, 15, 3024 (2023). (DOI: 10.3390/polym15143024) (abstract)
Grain Size-Dependent Thermal Expansion of Nanocrystalline Metals, PAT Olsson and I Awala and J Holmberg-Kasa and AM Krause and M Tidefelt and O Vigstrand and D Music, MATERIALS, 16, 5032 (2023). (DOI: 10.3390/ma16145032) (abstract)
Atomic-scale investigation of Pt composition on deformation mechanism of AuPt alloy during nano-scratching process, CL Liu and ZX Zhuang and J Chen and WS Yip and S To, SURFACES AND INTERFACES, 40, 103126 (2023). (DOI: 10.1016/j.surfin.2023.103126) (abstract)
Interaction of Nitrite Ions with Hydrated Portlandite Surfaces: Atomistic Computer Simulation Study, EV Tararushkin and VV Pisarev and AG Kalinichev, MATERIALS, 16, 5026 (2023). (DOI: 10.3390/ma16145026) (abstract)
Dynamical scattering in ice-embedded proteins in conventional and scanning transmission electron microscopy, ML Leidl and C Sachse and K Müller-Caspary, IUCRJ, 10, 475-486 (2023). (DOI: 10.1107/S2052252523004505) (abstract)
Enhanced mechanical and thermal properties of two-dimensional SiC and GeC with temperature and size dependence, L Huang and K Ren and HP Zhang and HS Qin, CHINESE PHYSICS B, 32, 076103 (2023). (DOI: 10.1088/1674-1056/acc78f) (abstract)
Elastic softening and hardening at intersections between twin walls and surfaces in ferroelastic materials, XM He and XD Ding and J Sun and GF Nataf and EKH Salje, APL MATERIALS, 11, 071114 (2023). (DOI: 10.1063/5.0159836) (abstract)
The Effect of Mechanical Elongation on the Thermal Conductivity of Amorphous and Semicrystalline Thermoplastic Polyimides: Atomistic Simulations, VM Nazarychev and SV Lyulin, POLYMERS, 15, 2926 (2023). (DOI: 10.3390/polym15132926) (abstract)
Studying the influences of mono-vacancy defect and strain rate on the unusual tensile behavior of phosphorene NTs, H Esfandyaria and A Setoodeh and H Farahmand and H Badjian and G Wheatley, ADVANCES IN NANO RESEARCH, 15, 59-65 (2023). (DOI: 10.12989/anr.2023.15.1.059) (abstract)
Melting Scenarios of Two-Dimensional Systems: Possibilities of Computer Simulation, VN Ryzhov and EA Gaiduk and EE Tareeva and YD Fomin and EN Tsiok, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 137, 125-150 (2023). (DOI: 10.1134/S1063776123070129) (abstract)
Effects of interfacial energy on interfacial strength and work of adhesion in bcc-Fe tilt interfaces: A molecular dynamic study, S Liu and S Nambu, MATERIALS TODAY COMMUNICATIONS, 36, 106512 (2023). (DOI: 10.1016/j.mtcomm.2023.106512) (abstract)
Fluctuation-driven instability of nanoscale liquid films on chemically heterogeneous substrates, CX Zhao and Z Zhang and T Si, PHYSICS OF FLUIDS, 35, 072016 (2023). (DOI: 10.1063/5.0159155) (abstract)
A Molecular Dynamics Study of Ag-Ni Nanometric Multilayers: Thermal Behavior and Stability, F Baras and O Politano and YW Li and V Turlo and S Zharkov, NANOMATERIALS, 13, 2134 (2023). (DOI: 10.3390/nano13142134) (abstract)
Fracture of Fe95Ni5 Alloys with Gradient-Grained Structure under Uniaxial Tension, A Korchuganov and D Kryzhevich and K Zolnikov, METALS, 13, 1308 (2023). (DOI: 10.3390/met13071308) (abstract)
Achieving gradient heterogeneous structure in Mg alloy for excellent strength-ductility synergy, J Han and JP Sun and YM Song and BQ Xu and ZQ Yang and SS Xu and Y Han and GS Wu and JY Zhao, JOURNAL OF MAGNESIUM AND ALLOYS, 11, 2392-2403 (2023). (DOI: 10.1016/j.jma.2021.09.021) (abstract)
Unusual F 3 stacking fault in magnesium, Y Yue and SL Yang and CC Wu and JF Nie, JOURNAL OF MAGNESIUM AND ALLOYS, 11, 2404-2428 (2023). (DOI: 10.1016/j.jma.2023.06.005) (abstract)
Atomistic Insight into Grain Boundary Deformation Induced Strengthening in Layer-Grained Nanocrystalline Al, P Jing and Y Wang and YK Zhou and WC Shi, LANGMUIR, 39, 9963-9971 (2023). (DOI: 10.1021/acs.langmuir.3c01342) (abstract)
Reactivity of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane, RJ Bunting and F Wodaczek and T Torabi and BQ Cheng, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 14894-14902 (2023). (DOI: 10.1021/jacs.3c04030) (abstract)
Cumulative effects of primary radiation damage in alloy 800H: An atomistic simulation study, IC Njifon and E Torres, JOURNAL OF NUCLEAR MATERIALS, 585, 154559 (2023). (DOI: 10.1016/j.jnucmat.2023.154559) (abstract)
Superhardness in nanotwinned boron carbide: a molecular dynamics study, LP Shi and HC Zhang and XL Ma and L Yang and YS Zhong and XD He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 19585-19595 (2023). (DOI: 10.1039/d3cp02023a) (abstract)
Dislocation patterning in the TiZrVTa refractory high-entropy alloy under tribological loading, XR Liu and DP Hua and YR Shi and ZB Huang and Q Zhou and S Li and HF Wang, TRIBOLOGY INTERNATIONAL, 187, 108740 (2023). (DOI: 10.1016/j.triboint.2023.108740) (abstract)
Observation of Rydberg moire excitons, QY Hu and Z Zhan and HY Cui and YL Zhang and F Jin and X Zhao and MJ Zhang and ZC Wang and QM Zhang and K Watanabe and T Taniguchi and XW Cao and WM Liu and FC Wu and SJ Yuan and Y Xu, SCIENCE, 380, 1367-1372 (2023). (DOI: 10.1126/science.adh1506) (abstract)
Reaction Network of Ammonium Perchlorate (AP) Decomposition: The Missing Piece from Atomic Simulations, QZ Chu and MJ Wen and XL Fu and A Eslami and DP Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 12976-12982 (2023). (DOI: 10.1021/acs.jpcc.3c01666) (abstract)
Influence of crystallographic effect on tool wear, cutting stress, cutting temperature, cutting force and subsurface damage in nano cutting of single crystal silicon carbide, DJ Chen and YZ He and R Pan and K Sun, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE (2023). (DOI: 10.1177/09544062231184391) (abstract)
Machine Learning Methods for Small Data Challenges in Molecular Science, BZ Dou and ZL Zhu and E Merkurjev and L Ke and L Chen and J Jiang and YY Zhu and J Liu and BG Zhang and GW Wei, CHEMICAL REVIEWS, 123, 8736-8780 (2023). (DOI: 10.1021/acs.chemrev.3c00189) (abstract)
Molecular Dynamic Simulations of Proton and Water Transport Mechanism in a Nafion Pore, Y Zhao and G Wang and W Chen, ENERGY TECHNOLOGY, 11 (2023). (DOI: 10.1002/ente.202300328) (abstract)
Predicting Electronic Structure of Realistic Amorphous Surfaces, GM Repa and LA Fredin, ADVANCED THEORY AND SIMULATIONS (2023). (DOI: 10.1002/adts.202300292) (abstract)
Toward Data-Driven Many-Body Simulations of Biomolecules in Solution: N-Methyl Acetamide as a Proxy for the Protein Backbone, RH Zhou and M Riera and F Paesani, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4308-4321 (2023). (DOI: 10.1021/acs.jctc.3c00271) (abstract)
Shadow Molecular Dynamics and Atomic Cluster Expansions for Flexible Charge Models, J Goff and Y Zhang and C Negre and A Rohskopf and AMN Niklasson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4255-4272 (2023). (DOI: 10.1021/acs.jctc.3c00349) (abstract)
The atom sampling method for mesoscale molecular dynamics and its application to graphene assemblies, X Pan and HH Jin and XK Ku and JR Fan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 19727-19739 (2023). (DOI: 10.1039/d3cp02219f) (abstract)
nanoNET: machine learning platform for predicting nanoparticles distribution in a polymer matrix, K Ayush and A Seth and TK Patra, SOFT MATTER, 19, 5502-5512 (2023). (DOI: 10.1039/d3sm00567d) (abstract)
Molecularly imprinted polymers-isolated AuNP-enhanced CdTe QD fluorescence sensor for selective and sensitive oxytetracycline detection in real water samples, YY Yang and XH Liu and S Meng and S Mao and WQ Tao and Z Li, JOURNAL OF HAZARDOUS MATERIALS, 458, 131941 (2023). (DOI: 10.1016/j.jhazmat.2023.131941) (abstract)
Ordered and disordered microstructures of nanoconfined conducting polymers, S Das and P Venkatesh and S Ghosh and KS Narayan, SOFT MATTER, 19, 5641-5650 (2023). (DOI: 10.1039/d3sm00379e) (abstract)
Toward a 3D physical model of diffusive polymer chains, A Karsai and GJ Cassidy and AP Rajanala and LXH Yang and D Kerimoglu and JC Gumbart and HD Kim and DI Goldman, FRONTIERS IN PHYSICS, 11, 1142004 (2023). (DOI: 10.3389/fphy.2023.1142004) (abstract)
Insight into the influence of ether and ester electrolytes on the sodium-ion transportation kinetics for hard carbon, XP Yin and ZM Wang and Y Liu and ZX Lu and HL Long and T Liu and JJ Zhang and YF Zhao, NANO RESEARCH, 16, 10922-10930 (2023). (DOI: 10.1007/s12274-023-5793-9) (abstract)
In situ observation of the pseudoelasticity of twin boundary, JP Hou and KL Qiu and FS Li and ZY Yang and YH Yue and YJ Tian and ZC Wang and L Guo, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 166, 200-207 (2023). (DOI: 10.1016/j.jmst.2023.05.024) (abstract)
Oil-water receiving membrane with sub-10 nm surfactant layer for long- lasting oil-water separation, YJ Ding and NX Qiu and JQ Wang and Z Yang and F Liu and CY Tang, JOURNAL OF MEMBRANE SCIENCE, 684, 121820 (2023). (DOI: 10.1016/j.memsci.2023.121820) (abstract)
CO2-Induced Modulation of Si-O Bonds for Low Temperature Plastic Deformation of Amorphous Silica Nanoparticles with Enhanced Photoluminescence, K Huang and WZ Wu and S Xu and PF Yan and ZM Wei and Q Xu, ENERGY & ENVIRONMENTAL MATERIALS (2023). (DOI: 10.1002/eem2.12655) (abstract)
Deciphering the hierarchical structure of phosphate glasses using persistent homology with optimized input radii, YB Xiao and T Du and SS Sorensen and ZM Chen and CAN Biscio and L Fajstrup and M Bauchy and MM Smedskjaer, PHYSICAL REVIEW MATERIALS, 7, 065602 (2023). (DOI: 10.1103/PhysRevMaterials.7.065602) (abstract)
High-Throughput Condensed-Phase Hybrid Density Functional Theory for
Large-Scale Finite-Gap Systems: The
Linear, Star, Comb, and Ring Crystallizable Multiblock Copolymers Investigated by Molecular Dynamics Simulations, J Morthomas and V Viola and V Vallejo-Otero and GP Baeza, MACROMOLECULES, 56, 4800-4813 (2023). (DOI: 10.1021/acs.macromol.3c00619) (abstract)
Trapping Molecules in a Covalent Graphene-Nanotube Hybrid, Z Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 6227-6231 (2023). (DOI: 10.1021/acs.jpcb.3c03132) (abstract)
Investigating the Hydrogen Bond-Induced Self-Assembly of Polysulfamides Using Molecular Simulations and Experiments, ZJ Wu and JW Wu and Q Michaudel and A Jayaraman, MACROMOLECULES, 56, 5033-5049 (2023). (DOI: 10.1021/acs.macromol.3c01093) (abstract)
Nondestructive 3D Imaging of Microscale Damage inside Polymers-Based on the Discovery of Self-Excited Fluorescence Effect Induced by Electrical Field, WX Sima and XY Tang and PT Sun and ZK Sun and T Yuan and M Yang and C Zhu and ZY Shi and Q Deng, ADVANCED SCIENCE, 10 (2023). (DOI: 10.1002/advs.202302262) (abstract)
Top-Down Fabrication of Atomic Patterns in Twisted Bilayer Graphene, O Dyck and S Yeom and AR Lupini and JL Swett and D Hensley and M Yoon and S Jesse, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202302906) (abstract)
A deep learning approach to the measurement of long-lived memory kernels from generalized Langevin dynamics, MK Winter and I Pihlajamaa and VE Debets and LMC Janssen, JOURNAL OF CHEMICAL PHYSICS, 158, 244115 (2023). (DOI: 10.1063/5.0149764) (abstract)
Crystallization and melting of polymer chains on graphene and graphene oxide, A Ghasemi and YC Liao and ZF Li and WJ Xia and W Gao, NANOSCALE, 15, 12235-12244 (2023). (DOI: 10.1039/d3nr00817g) (abstract)
Surface properties of alkali silicate glasses: Influence of the modifiers, Z Zhang and S Ispas and W Kob, JOURNAL OF CHEMICAL PHYSICS, 158, 244504 (2023). (DOI: 10.1063/5.0155497) (abstract)
Evaluating approaches for on-the-fly machine learning interatomic potentials for activated mechanisms sampling with the activation- relaxation technique nouveau, E Sanscartier and F Saint-Denis and KE Bolduc and N Mousseau, JOURNAL OF CHEMICAL PHYSICS, 158, 244110 (2023). (DOI: 10.1063/5.0143211) (abstract)
Sliding behaviour of carbon nanothread within a bundle embedded in polymer matrix, CK Li and HF Zhan and JC Zhao and JS Bai and LZ Kou and YT Gu, CARBON, 213, 118256 (2023). (DOI: 10.1016/j.carbon.2023.118256) (abstract)
Combining particle and field-theoretic polymer models with multi- representation simulations, J Lequieu, JOURNAL OF CHEMICAL PHYSICS, 158, 244902 (2023). (DOI: 10.1063/5.0153104) (abstract)
Molecular simulations of sliding on SDS surfactant films, JL Hörmann and CX Liu and YG Meng and L Pastewka, JOURNAL OF CHEMICAL PHYSICS, 158, 244703 (2023). (DOI: 10.1063/5.0153397) (abstract)
Planar fault assisted dynamic recrystallization in copper during high- velocity impacts, JW Li and ZH Du and MC Wang and C Chen and C Deng, JOURNAL OF APPLIED PHYSICS, 133, 245101 (2023). (DOI: 10.1063/5.0151827) (abstract)
Development of pebble-based extruded carbon rods for extreme plasma heat flux environments, E Martinez-Loran and A Izadi and A Jain and BW Spencer and J Boedo and E Hollmann, JOURNAL OF APPLIED PHYSICS, 133, 245001 (2023). (DOI: 10.1063/5.0139921) (abstract)
MolTwister - a molecular systems construction, manipulation and statistical mechanical calculation tool, R Olsen, COMPUTER PHYSICS COMMUNICATIONS, 291, 108822 (2023). (DOI: 10.1016/j.cpc.2023.108822) (abstract)
Silicon surface characteristics in vibration-assisted machining process via molecular dynamics, V Nguyen and VTT Nhu and XT Vo, COMPUTATIONAL MATERIALS SCIENCE, 228, 112353 (2023). (DOI: 10.1016/j.commatsci.2023.112353) (abstract)
Plastic deformation response during crack propagation in Mg bicrystals with twin boundaries, X Lai and F Wang and SY Ran and GQ Xie and G Liu and RL Gan and XG Zeng, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 25, 3337-3349 (2023). (DOI: 10.1016/j.jmrt.2023.06.145) (abstract)
Parallel Emergence of Rigidity and Collective Motion in a Family of Simulated Glass-Forming Polymer Fluids, XL Xu and JF Douglas and WS Xu, MACROMOLECULES, 56, 4929-4951 (2023). (DOI: 10.1021/acs.macromol.3c00184) (abstract)
Microscopic Mechanism of Proton Transfer in Pure Water under Ambient Conditions, J Huo and JH Chen and P Liu and BK Hong and J Zhang and H Dong and SH Li, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4243-4254 (2023). (DOI: 10.1021/acs.jctc.3c00244) (abstract)
Effect of Al2O3 on the structure-property relationship of sodium aluminophosphate glasses: A combined study of experiments, MD simulations, and QSPR analysis, JP Yan and YJ Zhang and FM Wang and CJ Shi and FL Jiang and L Deng and TF Xue and MZ Ruan and ZD Li and SB Chen and LL Hu, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 6510-6526 (2023). (DOI: 10.1111/jace.19287) (abstract)
Molecular Alignment-Mediated Stick-Slip Poiseuille Flow of Oil in Graphene Nanochannels, SW Wu and ZH Xu and RD Jian and SY Tian and L Zhou and TF Luo and GP Xiong, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 6184-6190 (2023). (DOI: 10.1021/acs.jpcb.3c01805) (abstract)
HIV-1 immature virion network and icosahedral capsids self-assembly with patchy spheres, BI Machorro-Martínez and AB Gutiérrez and J Quintana and JC Armas-Pérez and P Mendoza-Espinosa and GA Chapela, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2023.2228422) (abstract)
The Riddle of Dark LLZO: Cobalt Diffusion in Garnet Separators of Solid-State Lithium Batteries, WS Scheld and K Kim and C Schwab and AC Moy and SK Jiang and M Mann and C Dellen and YJ Sohn and S Lobe and M Ihrig and MG Danner and CY Chang and S Uhlenbruck and ED Wachsman and BJ Hwang and J Sakamoto and LF Wan and BC Wood and M Finsterbusch and D Fattakhova-Rohlfing, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202302939) (abstract)
Predicting electronic structures at any length scale with machine learning, L Fiedler and NA Modine and S Schmerler and DJ Vogel and GA Popoola and AP Thompson and S Rajamanickam and A Cangi, NPJ COMPUTATIONAL MATERIALS, 9, 115 (2023). (DOI: 10.1038/s41524-023-01070-z) (abstract)
Molecular insight into minimum miscibility pressure estimation of shale oil/CO2 in organic nanopores using CO2 huff-n-puff, Q Sun and A Bhusal and N Zhang and K Adhikari, CHEMICAL ENGINEERING SCIENCE, 280, 119024 (2023). (DOI: 10.1016/j.ces.2023.119024) (abstract)
Novel study of perovskite materials and the use of biomaterials to further solar cell application in the built environment: A molecular dynamic study, CG Li and I Tlili, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 155, 425-431 (2023). (DOI: 10.1016/j.enganabound.2023.06.018) (abstract)
Cracking direction in graphene under mixed mode loading, YM Li and B Zhang, ENGINEERING FRACTURE MECHANICS, 289, 109434 (2023). (DOI: 10.1016/j.engfracmech.2023.109434) (abstract)
Tribological behavior and lubrication mechanism of h-BN/ceramic composites: Effects of h-BN platelet size and ceramic phase, QA Sun and JJ Song and SA Chen and JQ Shi and XY Zhang and YF Su and HZ Fan and LT Hu and YS Zhang, TRIBOLOGY INTERNATIONAL, 187, 108722 (2023). (DOI: 10.1016/j.triboint.2023.108722) (abstract)
Molecular dynamics simulation of the evaporation of thin liquid sodium film on the conical nanostructure surface, ZT Wang and TZ Ye and KL Guo and CL Wang and WX Tian and SZ Qiu and GH Su, PROGRESS IN NUCLEAR ENERGY, 162, 104795 (2023). (DOI: 10.1016/j.pnucene.2023.104795) (abstract)
Thermal and mechanical properties of polymeric materials for automotive applications using molecular dynamics simulation, D Kim and J Lim and D Jung and W Oh and J Kyeong and SH Kwon and SG Lee, MATERIALS TODAY COMMUNICATIONS, 36, 106529 (2023). (DOI: 10.1016/j.mtcomm.2023.106529) (abstract)
Modeling oxygen diffusion in barium titanate using molecular dynamics: Comparison between Mg and Sc dopants, W Preis, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 181, 111525 (2023). (DOI: 10.1016/j.jpcs.2023.111525) (abstract)
Structure and ion transport in super-concentrated water-in-salt electrolytes: Insights from molecular dynamics simulations, RC Dutta and SK Bhatia, ELECTROCHIMICA ACTA, 462, 142772 (2023). (DOI: 10.1016/j.electacta.2023.142772) (abstract)
Computational study of Na diffusion and conduction in P2-and O3-Na2xNixTi1-xO2 materials with machine-learning interatomic potentials, YN He and Q Chen and W Lai, SOLID STATE IONICS, 399, 116298 (2023). (DOI: 10.1016/j.ssi.2023.116298) (abstract)
Modelling of fracture strength and toughness of 2D and 3D composites, B Yang and Y Su and Q Wei and ZZ Li and M Fourmeau and LB Zhao and C Huang and N Hu and D Nelias, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 258, 108562 (2023). (DOI: 10.1016/j.ijmecsci.2023.108562) (abstract)
Dynamic interaction between dislocations and obstacles in bcc iron based on atomic potentials derived using neural networks, H Mori and T Tsuru and M Okumura and D Matsunaka and Y Shiihara and M Itakura, PHYSICAL REVIEW MATERIALS, 7, 063605 (2023). (DOI: 10.1103/PhysRevMaterials.7.063605) (abstract)
Modeling competitive adsorption and diffusion of CH4/CO2 mixtures confined in mature type-II kerogen: Insights from molecular dynamics simulations, PA Bonnaud and F Oulebsir and G Galliero and R Vermorel, FUEL, 352, 129020 (2023). (DOI: 10.1016/j.fuel.2023.129020) (abstract)
Multiple elastic shock waves in cubic single crystals, Q Liu and YF Xu and SC Hu and YX Li and Y Cai and SN Luo, SHOCK WAVES, 33, 337-355 (2023). (DOI: 10.1007/s00193-023-01137-2) (abstract)
Atomic simulation of crystal orientation and workpiece composition effect on nano-scratching of SiGe alloy, CL Liu and S To and XX Sheng and RX Wang and JF Xu, DISCOVER NANO, 18, 91 (2023). (DOI: 10.1186/s11671-023-03859-9) (abstract)
Anomalous Pressure-Resilient Thermal Conductivity in Hybrid Perovskites with Strong Lattice Anharmonicity and Small Bulk Modulus, J Yang and A Jain and LW Fan and YS Ang and HY Li and WL Ong, CHEMISTRY OF MATERIALS, 35, 5185-5192 (2023). (DOI: 10.1021/acs.chemmater.3c00935) (abstract)
Computational Insight into Phase Separation of a Thiol-Ene Photopolymer with Liquid Crystals for Holography by Dissipative Particle Dynamics Simulation, W Wei and GN Chen and S Li and XP Zhou and HY Peng and XL Xie and YW Mai, MACROMOLECULES, 56, 5457-5469 (2023). (DOI: 10.1021/acs.macromol.3c00251) (abstract)
Molecular Simulation of Argon Adsorption and Diffusion in a Microporous Carbon with Poroelastic Couplings, K Potier and K Ariskina and A Obliger and JM Leyssale, LANGMUIR, 39, 9384-9395 (2023). (DOI: 10.1021/acs.langmuir.3c00865) (abstract)
Artificial Intelligence Enhanced Molecular Simulations, J Zhang and DC Chen and YJ Xia and YP Huang and XH Lin and X Han and NX Ni and ZD Wang and F Yu and LJ Yang and YI Yang and YQ Gao, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4338-4350 (2023). (DOI: 10.1021/acs.jctc.3c00214) (abstract)
The crumpling transition of active tethered membranes, MC Gandikota and A Cacciuto, SOFT MATTER, 19, 5328-5335 (2023). (DOI: 10.1039/d3sm00403a) (abstract)
A coarse-grained molecular model of amyloid fibrils systems, SM Daghash and OMM Rivas and R Mezzenga and AD Rey, SOFT MATTER, 19, 5044-5049 (2023). (DOI: 10.1039/d3sm00408b) (abstract)
Revealing the reinforcing effect of a nanorod network on a polymer matrix through molecular dynamics simulations, X Li and B Huang and J Liu and XX Hu and ZJ Zheng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 18757-18765 (2023). (DOI: 10.1039/d3cp01437a) (abstract)
Sn-enhanced high-temperature reliability of Cu/Nano-Ag/Cu joint via transient-liquid-phase bonding, JX Liu and WS Lv and Y Mou and Y Peng and FL Zhu and MX Chen, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08702-1) (abstract)
Strengthening in gradient TiAl alloys, P Li and Y Chen and X Liu and XH Wang and FR Chen and ZX Qi and G Zheng and HG Xiang and G Chen, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 166, 98-105 (2023). (DOI: 10.1016/j.jmst.2023.04.067) (abstract)
Recent advances and challenges of carbon nano onions (CNOs) for application in supercapacitor devices (SCDs), S Kaur and A Krishnan and S Chakraborty, JOURNAL OF ENERGY STORAGE, 71, 107928 (2023). (DOI: 10.1016/j.est.2023.107928) (abstract)
Effect of Methyl Groups on Formation of Ordered or Layered Graphitic Materials from Aromatic Molecules, A Jana and LT Kearney and AK Naskar and JC Grossman and N Ferralis, SMALL, 19 (2023). (DOI: 10.1002/smll.202302985) (abstract)
Stacking and thickness effects on cross-plane thermal conductivity of hexagonal boron nitride, SG Wang and HF Feng and ZX Guo, COMPUTATIONAL MATERIALS SCIENCE, 228, 112345 (2023). (DOI: 10.1016/j.commatsci.2023.112345) (abstract)
Objective molecular dynamics study of cross slip under high-rate deformation, G Pahlani and AR Balakrishna and RD James, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 179, 105361 (2023). (DOI: 10.1016/j.jmps.2023.105361) (abstract)
The atomic structure of imogolite nanotubes: A 50 years old issue reinvestigated by X-ray scattering experiments and molecular dynamics simulations, A D'Angelo and E Paineau and S Rouzière and É Elkaim and C Goldmann and D Toquer and S Rols and P Launois, APPLIED CLAY SCIENCE, 242, 107043 (2023). (DOI: 10.1016/j.clay.2023.107043) (abstract)
Phonon transport across GaN-diamond interface: The nontrivial role of pre-interface vacancy-phonon scattering, C Yang and J Wang and DZ Ma and ZQ Li and ZY He and LH Liu and ZW Fu and JY Yang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 214, 124433 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124433) (abstract)
Scaling of nanoscale elastic and tensile failure properties of cementitious calcium-silicate-hydrate materials at cryogenic temperatures: A molecular simulation study, XP Zhu and L Brochard and M Vandamme and ZW Jiang, CEMENT AND CONCRETE RESEARCH, 172, 107242 (2023). (DOI: 10.1016/j.cemconres.2023.107242) (abstract)
CHARMM-GUI PDB Manipulator: Various PDB Structural Modifications for Biom-olecular Modeling and Simulation, SJ Park and N Kern and T Brown and J Lee and W Im, JOURNAL OF MOLECULAR BIOLOGY, 435, 167995 (2023). (DOI: 10.1016/j.jmb.2023.167995) (abstract)
Scaling up to macroscale superlubricity of sp2-dominated structural carbon films: Graphene and carbon onion, X Yang and YF Wang and JY Zhang, APPLIED SURFACE SCIENCE, 636, 157784 (2023). (DOI: 10.1016/j.apsusc.2023.157784) (abstract)
Effects of rejuvenation modes on the microstructures and mechanical properties of metallic glasses, S Li and Y Yu and PS Branicio and ZD Sha, MATERIALS TODAY COMMUNICATIONS, 36, 106493 (2023). (DOI: 10.1016/j.mtcomm.2023.106493) (abstract)
Structural mechanisms of enhanced mechanical property in ZrCu metallic glass at low temperatures, MF Li and YH Zhou and PW Wang and B Malomo and L Yang, INTERNATIONAL JOURNAL OF PLASTICITY, 167, 103680 (2023). (DOI: 10.1016/j.ijplas.2023.103680) (abstract)
Stability of binary precipitates in Cu-Ni-Si-Cr alloys investigated through active learning, AD Carral and X Xu and S Gravelle and A YazdanYar and S Schmauder and M Fyta, MATERIALS CHEMISTRY AND PHYSICS, 306, 128053 (2023). (DOI: 10.1016/j.matchemphys.2023.128053) (abstract)
Intervening liquid-vapor interface with atomically thin nanopore-film to manipulate kinetically limited evaporation, R Fu and JH Li and Z Huang, JOURNAL OF MOLECULAR LIQUIDS, 385, 122410 (2023). (DOI: 10.1016/j.molliq.2023.122410) (abstract)
Effect of Si segregation at grain boundaries on the mechanical behaviours of ageing Al metallization layer in insulated gate bipolar transistor module, T An and XX Chen and Q Wang and J Han and F Qin and YW Dai and P Chen and YP Gong, MOLECULAR SIMULATION, 49, 1281-1292 (2023). (DOI: 10.1080/08927022.2023.2225632) (abstract)
Halide Vacancies Create No Charge Traps on Lead Halide Perovskite Surfaces but Can Generate Deep Traps in the Bulk, JY Ran and BP Wang and YF Wu and DY Liu and CM Perez and AS Vasenko and OV Prezhdo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 6028-6036 (2023). (DOI: 10.1021/acs.jpclett.3c01231) (abstract)
Early Prediction of Ion Transport Properties in Solid Polymer Electrolytes Using Machine Learning and System Behavior-Based Descriptors of Molecular Dynamics Simulations, A Khajeh and D Schweigert and SB Torrisi and LD Hung and BD Storey and H Kwon, MACROMOLECULES, 56, 4787-4799 (2023). (DOI: 10.1021/acs.macromol.3c00416) (abstract)
Pore-Networked Gels: Permanently Porous Ionic Liquid Gels with Linked Metal-Organic Polyhedra Networks, ZM Wang and A Ozcan and GA Craig and F Haase and T Aoyama and D Poloneeva and K Horio and M Higuchi and MS Yao and CM Doherty and G Maurin and K Urayama and A Bavykina and S Horike and J Gascon and R Semino and S Furukawa, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 14456-14465 (2023). (DOI: 10.1021/jacs.3c03778) (abstract)
Effect of crystal orientation on the nanoindentation deformation behavior of TiN coating based on molecular dynamics, JY Li and SQ Yang and LG Dong and JR Zhang and ZX Zheng and JH Liu, SURFACE & COATINGS TECHNOLOGY, 467, 129721 (2023). (DOI: 10.1016/j.surfcoat.2023.129721) (abstract)
Hybrid molecular dynamic Monte Carlo simulation and experimental production of a multi-component Cu-Fe-Ni-Mo-W alloy, M Dias and PA Carvalho and AP Gonçalves and E Alves and JB Correia, INTERMETALLICS, 161, 107960 (2023). (DOI: 10.1016/j.intermet.2023.107960) (abstract)
Molecular dynamics simulations study on structure and properties of CaO-MgO-B2O3-Al2O3-SiO2 glasses with different B2O3/MgO, R Yang and Y Zhang and Q Zu and SX Huang and LZ Zhang and L Deng and HD Zeng, JOURNAL OF NON-CRYSTALLINE SOLIDS, 616, 122458 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122458) (abstract)
A reactive molecular dynamics simulation of the atomic oxygen impact on poly(p-phenylene-terephthalamide), L Liu and CQ Miao and D Song and JF Shi and WX Liu, COMPUTATIONAL MATERIALS SCIENCE, 228, 112341 (2023). (DOI: 10.1016/j.commatsci.2023.112341) (abstract)
Light-driven self-assembly of spiropyran-functionalized covalent organic framework, G Das and T Prakasam and N Alkhatib and RG AbdulHalim and F Chandra and SK Sharma and B Garai and S Varghese and MA Addicoat and F Ravaux and R Pasricha and R Jagannathan and N Saleh and S Kirmizialtin and MA Olson and A Trabolsi, NATURE COMMUNICATIONS, 14, 3765 (2023). (DOI: 10.1038/s41467-023-39402-8) (abstract)
Quantifying low-energy nitrogen ion channeling in α-titanium by molecular dynamics simulations, M Lebeda and J Drahokoupil and P Vertát and P Vlcák, MATERIALS CHEMISTRY AND PHYSICS, 306, 128098 (2023). (DOI: 10.1016/j.matchemphys.2023.128098) (abstract)
Filler-induced heterogeneous nucleation of polymer crystals investigated by molecular dynamics simulations, D Wadkin-Snaith and P Mulheran and K Johnston, POLYMER, 281, 126113 (2023). (DOI: 10.1016/j.polymer.2023.126113) (abstract)
Learning molecular dynamics: predicting the dynamics of glasses by a machine learning simulator, H Liu and ZJ Huang and SS Schoenholz and ED Cubuk and MM Smedskjaer and YZ Sun and W Wang and M Bauchy, MATERIALS HORIZONS, 10, 3416-3428 (2023). (DOI: 10.1039/d3mh00028a) (abstract)
Impacts of kerogen type and thermal maturity on methane and water adsorption isotherms: A molecular simulation approach, IS de Araujo and A Jagadisan and Z Heidari, FUEL, 352, 128944 (2023). (DOI: 10.1016/j.fuel.2023.128944) (abstract)
Segregation to α2/γ interfaces in TiAl alloys: A multiscale QM/MM study, D Gehringer and L Huber and J Neugebauer and D Holec, PHYSICAL REVIEW MATERIALS, 7, 063604 (2023). (DOI: 10.1103/PhysRevMaterials.7.063604) (abstract)
Atomistic response of monocrystalline boron carbide to dynamic triaxial tension, AA Cheenady and A Awasthi and G Subhash, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 101, 105061 (2023). (DOI: 10.1016/j.euromechsol.2023.105061) (abstract)
Repeated Microphase Separation and Heating-free Distillation-like Behavior of Miscible Binary Liquid Mixtures Using Nanoconfined Grafted Polymer Layers, SA Etha and S Das, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 5959-5966 (2023). (DOI: 10.1021/acs.jpcb.3c01353) (abstract)
Atomic Cluster Expansion for Quantum-Accurate Large-Scale Simulations of Carbon, M Qamar and M Mrovec and Y Lysogorskiy and A Bochkarev and R Drautz, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 5151-5167 (2023). (DOI: 10.1021/acs.jctc.2c01149) (abstract)
Effects of Cross-Linking Degree and Characteristic Components on Mechanical Properties of Highly Cross-Linked Phenolic Resins: A Molecular Dynamics Simulation Study, SL Liu and YS Yan and YX Xu and C Yang and YQ Fan and JB Xu, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 10069-10079 (2023). (DOI: 10.1021/acs.iecr.3c00652) (abstract)
Polydots, soft nanoparticles, at membrane interfaces, S Wijesinghe and C Junghans and D Perahia and GS Grest, RSC ADVANCES, 13, 19227-19234 (2023). (DOI: 10.1039/d3ra02085a) (abstract)
Adiabatic limit collapse and local interaction effects in non-linear active microrheology molecular simulations of two-dimensional fluids, J Munguia-Valadez and A Ledesma-Durán and JA Moreno-Razo and I Santamaria- Holek, SOFT MATTER, 19, 5288-5299 (2023). (DOI: 10.1039/d3sm00358b) (abstract)
Influence of water penetration on glass fiber-epoxy resin interface under electric field: A DFT and molecular dynamics study, J Xie and ZQ Liu and HN Tian and Z Zhou and Q Xie and FC Lü and L Cheng, JOURNAL OF MOLECULAR LIQUIDS, 385, 122346 (2023). (DOI: 10.1016/j.molliq.2023.122346) (abstract)
Influence of rhenium-decorated dislocation loops on edge dislocation gliding in tungsten, TR Yang and YH Li and QY Ren and D Terentyev and HX Xie and N Gao and HB Zhou and F Gao and GH Lu, SCRIPTA MATERIALIA, 235, 115624 (2023). (DOI: 10.1016/j.scriptamat.2023.115624) (abstract)
Evaluations of atomic-resolution strain fields using molecular dynamics simulations combined with corrected smoothed particle hydrodynamics, Y Kawagoe and T Okabe, COMPUTATIONAL MATERIALS SCIENCE, 228, 112333 (2023). (DOI: 10.1016/j.commatsci.2023.112333) (abstract)
From microemulsion phase diagrams to hydrophilicity and hydration controlled adsorption: a dissipative particle dynamics modelling study of phospholipid assembly in bio oils, M Vuorte and M Sammalkorpi, SOFT MATTER, 19, 5538-5550 (2023). (DOI: 10.1039/d3sm00508a) (abstract)
Development of bromine-related potentials for molecular dynamics simulations of the oxyhalide photo-thermo-refractive glass, YJ Zhang and JP Yan and ZY Zhu and FM Wang and L Deng and DB He and JC Du and LL Hu, CERAMICS INTERNATIONAL, 49, 26794-26802 (2023). (DOI: 10.1016/j.ceramint.2023.05.216) (abstract)
Surface morphology of polycrystalline cerium-lanthanum alloy in nanometric cutting, J Ren and M Lai and FZ Fang, JOURNAL OF MANUFACTURING PROCESSES, 101, 714-720 (2023). (DOI: 10.1016/j.jmapro.2023.05.111) (abstract)
Xenon ion implantation induced defects and amorphization in 4H-SiC: Insights from MD simulation and Raman spectroscopy characterization, YX Fan and ZW Xu and CJ Yang and Z Yang and K Zhang and SX Zheng, CERAMICS INTERNATIONAL, 49, 26654-26664 (2023). (DOI: 10.1016/j.ceramint.2023.05.200) (abstract)
Understanding of the effect of wear particles removal from the surface on grinding silicon carbide by molecular dynamics simulations, YH Huang and YQ Zhou and JM Li and FL Zhu, DIAMOND AND RELATED MATERIALS, 137, 110150 (2023). (DOI: 10.1016/j.diamond.2023.110150) (abstract)
Unrevealing grain boundary mobility in the precipitate hardening high entropy alloys, YK Wang and FS Tan and J Li and B Liu and QH Fang, JOURNAL OF ALLOYS AND COMPOUNDS, 960, 170952 (2023). (DOI: 10.1016/j.jallcom.2023.170952) (abstract)
Kinetic and thermodynamic property study of electrostatic-assisted porous liquids, nanofluids and nanoparticle organic hybrid materials by molecular dynamics simulation, LS Sheng and Y Wang and ZQ Chen, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 674, 131898 (2023). (DOI: 10.1016/j.colsurfa.2023.131898) (abstract)
Analyzing the strong influence of the cationic environment on the charge carrier's jumping in a superionic conductor, EIV Tulandy and AG Muriel and MA Frechero, MATERIALS TODAY COMMUNICATIONS, 36, 106501 (2023). (DOI: 10.1016/j.mtcomm.2023.106501) (abstract)
Toward Directional Motion on Graphene by Uniaxial Strain, SM Mofidi and HN Pishkenari and CJ Edelmaier, IRANIAN JOURNAL OF SCIENCE AND TECHNOLOGY-TRANSACTIONS OF MECHANICAL ENGINEERING (2023). (DOI: 10.1007/s40997-023-00676-4) (abstract)
Surface Effect on Phase Transformation of Single Crystal NiTi Shape Memory Alloys Studied by Molecular Dynamics Simulation, BF Liu and YY Wang and JC Li and WP Wu, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202300358) (abstract)
Microscopic Origin of Electrochemical Capacitance in Metal-Organic Frameworks, SJ Shin and JW Gittins and MJ Golomb and AC Forse and A Walsh, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 14529-14538 (2023). (DOI: 10.1021/jacs.3c04625) (abstract)
Anisotropic and Finite Effects on Intermolecular Vibration and Relaxation Dynamics: Low-Frequency Raman Spectroscopy of Water Film and Droplet on Graphene by Molecular Dynamics Simulations, T Inagaki and M Hatanaka and S Saito, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 5869-5880 (2023). (DOI: 10.1021/acs.jpcb.3c02109) (abstract)
Updates to the DScribe library: New descriptors and derivatives, J Laakso and L Himanen and H Homm and EV Morooka and MOJ Jäger and M Todorovic and P Rinke, JOURNAL OF CHEMICAL PHYSICS, 158, 234802 (2023). (DOI: 10.1063/5.0151031) (abstract)
Segregation of fluids with polymer additives at domain interfaces: a dissipative particle dynamics study, D Gogoi and A Chauhan and S Puri and A Singh, SOFT MATTER, 19, 6433-6445 (2023). (DOI: 10.1039/d3sm00504f) (abstract)
Molecular perspectives of interfacial properties of the hydrogen plus water mixture in contact with silica or kerogen, YF Yang and AKN Nair and WW Zhu and SX Sang and SY Sun, JOURNAL OF MOLECULAR LIQUIDS, 385, 122337 (2023). (DOI: 10.1016/j.molliq.2023.122337) (abstract)
Dynamic tensile fracture of iron: Molecular dynamics simulations and micromechanical model based on dislocation plasticity, VV Pogorelko and AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 167, 103678 (2023). (DOI: 10.1016/j.ijplas.2023.103678) (abstract)
Molecular dynamics simulations of interface structure and deformation mechanisms in metal/ceramic composites under tension, AQ Pan and WY Wang and JP Xie and H Zhang and SM Hao, MECHANICS OF MATERIALS, 184, 104688 (2023). (DOI: 10.1016/j.mechmat.2023.104688) (abstract)
The spectrum of interstitial solute energies in polycrystals, M Wagih and CA Schuh, SCRIPTA MATERIALIA, 235, 115631 (2023). (DOI: 10.1016/j.scriptamat.2023.115631) (abstract)
Enhanced nanocrystalline stability of BCC iron via copper segregation, FY Wang and LS Dong and HH Wu and PH Bai and SZ Wang and GL Wu and JH Gao and JM Zhu and XY Zhou and XP Mao, PROGRESS IN NATURAL SCIENCE- MATERIALS INTERNATIONAL, 33, 185-192 (2023). (DOI: 10.1016/j.pnsc.2023.05.001) (abstract)
Ultra-Tough Waterborne Polyurethane-Based Graft-Copolymerized Piezoresistive Composite Designed for Rehabilitation Training Monitoring Pressure Sensors, X Yu and H Yang and ZH Ye and KF Chen and T Yuan and YB Dong and R Xiao and ZR Wang, SMALL, 19 (2023). (DOI: 10.1002/smll.202303095) (abstract)
High-Throughput Screening and Prediction of High Modulus of Resilience Polymers Using Explainable Machine Learning, TL Yue and JL He and L Tao and Y Li, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4641-4653 (2023). (DOI: 10.1021/acs.jctc.3c00131) (abstract)
Computational Discovery of Stable Metal-Organic Frameworks for Methane- to-Methanol Catalysis, H Adamji and A Nandy and I Kevlishvili and Y Román-Leshkov and HJ Kulik, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 14365-14378 (2023). (DOI: 10.1021/jacs.3c03351) (abstract)
Deformation Coupled Moire Mapping of Superlubricity in Graphene, HZ Bai and GJ Zou and HW Bao and SZ Li and F Ma and HJ Gao, ACS NANO, 17, 12594-12602 (2023). (DOI: 10.1021/acsnano.3c02915) (abstract)
Molecular dynamics simulation of the mechanical and thermal properties of phagraphene nanosheets and nanotubes: a review, A Sharma and S Sharma and S Ajori, JOURNAL OF MATERIALS SCIENCE, 58, 10222-10260 (2023). (DOI: 10.1007/s10853-023-08672-4) (abstract)
Influence of surface burnishing process with single strain path and reciprocating strain path on copper wear behavior, ZY Zhou and QY Zheng and Y Li and ZG Jiang and ZP Yuan and JY Yan and ZY Piao, WEAR, 530, 205022 (2023). (DOI: 10.1016/j.wear.2023.205022) (abstract)
Competitive and synergistic mechanisms of adsorption-hydration during methane storage in the wet ZIF-8 fixed bed, Z Li and N Li and JY Kan and B Liu and GJ Chen, FUEL, 351, 129055 (2023). (DOI: 10.1016/j.fuel.2023.129055) (abstract)
Entropic contribution of ACE2 glycans to RBD binding, ML Mugnai and S Shin and D Thirumalai, BIOPHYSICAL JOURNAL, 122, 2506-2517 (2023). (DOI: 10.1016/j.bpj.2023.05.003) (abstract)
Tuning of lattice thermal conductivity of amorphous Fe0.85Zr0.15 by nanostructured voids, pressure and temperature, E Gürbüz and B Sanyal, JOURNAL OF NON-CRYSTALLINE SOLIDS, 616, 122430 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122430) (abstract)
A ReaxFF-based molecular dynamics study of the destruction of PFAS due to ultrasound*, BB de Souza and SA Hewage and JA Kewalramani and AC van Duin and JN Meegoda, ENVIRONMENTAL POLLUTION, 333, 122026 (2023). (DOI: 10.1016/j.envpol.2023.122026) (abstract)
Laser induced diamond/graphite structure for all-carbon deep- ultraviolet photodetector, F Li and H Bao and Y Li and F Ma and H Wang, APPLIED SURFACE SCIENCE, 636, 157818 (2023). (DOI: 10.1016/j.apsusc.2023.157818) (abstract)
High-entropy alloy nanocrystals with low-angle grain boundary for superb plastic deformability and recoverability, ZP Zhang and QS Huang and HF Zhou, INTERNATIONAL JOURNAL OF PLASTICITY, 167, 103679 (2023). (DOI: 10.1016/j.ijplas.2023.103679) (abstract)
The Fe addition as an effective treatment for improving the radiation resistance of fcc NixFe1-x single-crystal alloys, E Wyszkowska and C Mieszczynski and L Kurpaska and A Azarov and W Chrominski and Józwik and A Esfandiarpour and A Kosinska and D Kalita and R Diduszko and J Jagielski and ST Nori and M Alava, JOURNAL OF NUCLEAR MATERIALS, 584, 154565 (2023). (DOI: 10.1016/j.jnucmat.2023.154565) (abstract)
Mechanical and thermal properties of phosphorene under shear deformation, T Li and XY Bi and JW Kong, ACTA PHYSICA SINICA, 72, 126201 (2023). (DOI: 10.7498/aps.72.20230084) (abstract)
Phonon interference effects in graphene nanomesh, KB Shen and YG Liu and X Li and HX Li, ACTA PHYSICA SINICA, 72, 123102 (2023). (DOI: 10.7498/aps.72.20230361) (abstract)
Atomistic Understanding of the Competition between Dislocation and Twinning in Silver under Nanoindentation, YT Lin and SC Hsiao and IL Chang and JC Kuo, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202300320) (abstract)
3D-Printed Inherently Porous Structures with Tetrahedral Lattice Architecture: Experimental and Computational Study of Their Mechanical Behavior, MA Kuzina and CM Kurpiers and YY Tsai and R Schwaiger and SW Chang and P Levkin, MACROMOLECULAR MATERIALS AND ENGINEERING, 308 (2023). (DOI: 10.1002/mame.202300041) (abstract)
Complexation between Dendritic Polyelectrolytes and Amphiphilic Surfactants: The Impact of Surfactant Concentration and Hydrophobicity, JS Klos and J Paturej, MACROMOLECULES, 56, 5022-5032 (2023). (DOI: 10.1021/acs.macromol.3c00223) (abstract)
Modeling of polymer-enzyme conjugates formation: Thermodynamic perturbation theory and computer simulations, H Butovych and YV Kalyuzhnyi and T Patsahan and J Ilnytskyi, JOURNAL OF MOLECULAR LIQUIDS, 385, 122321 (2023). (DOI: 10.1016/j.molliq.2023.122321) (abstract)
Machine learning of twin/matrix interfaces from local stress field, JF Troncoso and Y Hu and NM della Ventura and A Sharma and X Maeder and V Turlo, COMPUTATIONAL MATERIALS SCIENCE, 228, 112322 (2023). (DOI: 10.1016/j.commatsci.2023.112322) (abstract)
Atomistic determination of Peierls barriers of dislocation glide in nickel, YP Si and Y Zhang and DK Chen and JL Wormald and BS Anglin and DL McDowell and T Zhu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 178, 105359 (2023). (DOI: 10.1016/j.jmps.2023.105359) (abstract)
Do dislocations always decrease thermal conductivity?, G Mora-Barzaga and EN Miranda and EM Bringa, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 193, 10874 (2023). (DOI: 10.1016/j.ijthermalsci.2023.108474) (abstract)
Effects of size on water vapour absorption and regeneration in lithium chloride nanocrystals, A Prakash and NK Katiyar and MY Suarez-Villagran and JH JR Miller and LD Machado and CS Tiwary and K Biswas and K Chattopadhyay, MATERIALS TODAY COMMUNICATIONS, 36, 106388 (2023). (DOI: 10.1016/j.mtcomm.2023.106388) (abstract)
Molecular dynamic study of oxygen ion diffusion and grain boundary in SrSc0.1Co0.9O3-8 perovskite solid oxide membrane, H Nagashima and R Falkenstein-Smith and J Ahn and T Tokumasu, SOLID STATE IONICS, 399, 116291 (2023). (DOI: 10.1016/j.ssi.2023.116291) (abstract)
Kinetics of substitutional Xe and self-interstitial Mo in γ U-10Mo: a molecular dynamic study, A Ullah and QY Wang and YS Song, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 178, 1147-1158 (2023). (DOI: 10.1080/10420150.2023.2223707) (abstract)
Machine learning molecular dynamics simulation identifying weakly negative effect of polyanion rotation on Li-ion migration, ZM Xu and HY Duan and Z Dou and MB Zheng and YX Lin and YH Xia and HT Zhao and YY Xia, NPJ COMPUTATIONAL MATERIALS, 9, 105 (2023). (DOI: 10.1038/s41524-023-01049-w) (abstract)
Understanding the desalination mechanism of a two-dimensional graphene- like membrane using data-driven design, K Meng and XY Zhao and YT Niu and S Ming and JJ Xu and HY Hou and XH Yu and J Rong, DIAMOND AND RELATED MATERIALS, 137, 110085 (2023). (DOI: 10.1016/j.diamond.2023.110085) (abstract)
Molecular dynamics simulation of argon pool boiling: A comparative study of employing nanoparticles and creating tree-root type nanostructures, H Hajebzadeh and E Abedini and P Adibi and M Hosseini, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 146, 106890 (2023). (DOI: 10.1016/j.icheatmasstransfer.2023.106890) (abstract)
Improving the adsorption strength of amine-based organic additives for reducing wear, PA Bonnaud and H Moritani and T Kinjo and N Sato and M Tohyama, TRIBOLOGY INTERNATIONAL, 187, 108675 (2023). (DOI: 10.1016/j.triboint.2023.108675) (abstract)
Peri-Net-Pro: the neural processes with quantified uncertainty for crack patterns, M Kim and G Lin, APPLIED MATHEMATICS AND MECHANICS- ENGLISH EDITION, 44, 1085-1100 (2023). (DOI: 10.1007/s10483-023-2991-9) (abstract)
Self-Assembly and the Properties of Micro-Mesoporous Carbon, C Ugwumadu and R Thapa and K Nepal and A Gautam and Y Al-Majali and J Trembly and DA Drabold, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1753-1762 (2023). (DOI: 10.1021/acs.jctc.3c00394) (abstract)
Mechanical, Electronic, and Optical Properties of 8-16-4 Graphyne: A 2D Carbon Allotrope with Dirac Cones, RM Tromer and ML Pereira and KAL Lima and AF Fonseca and LR da Silva and DS Galvao and LA Ribeiro, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 12226-12234 (2023). (DOI: 10.1021/acs.jpcc.3c01788) (abstract)
Molecular-Dynamic Study of the Interfacial Zone of Dissimilar Metals Under Compression and Shear, AI Dmitriev and AY Nikonov, RUSSIAN PHYSICS JOURNAL, 66, 191-198 (2023). (DOI: 10.1007/s11182-023-02926-z) (abstract)
Simulation study of shape memory polymer networks formed by free radical polymerization, CD Wick and AJ Peters and GQ Li, POLYMER, 281, 126114 (2023). (DOI: 10.1016/j.polymer.2023.126114) (abstract)
Prediction of sub-pyramid texturing as the next step towards high efficiency silicon heterojunction solar cells, FH Chu and XL Qu and YC He and WL Li and XQ Chen and ZL Zheng and M Yang and XN Ru and FG Peng and MH Qu and K Zheng and XX Xu and H Yan and YZ Zhang, NATURE COMMUNICATIONS, 14 (2023). (DOI: 10.1038/s41467-023-39342-3) (abstract)
Simulated nanoindentation into single-phase fcc FexNi1-x alloys predicts maximum hardness for equiatomic stoichiometry, I Alabd Alhafez and OR Deluigi and D Tramontina and CJ Ruestes and EM Bringa and HM Urbassek, SCIENTIFIC REPORTS, 13, 9806 (2023). (DOI: 10.1038/s41598-023-36899-3) (abstract)
Searching for iron nanoparticles with a general-purpose Gaussian approximation potential, R Jana and MA Caro, PHYSICAL REVIEW B, 107, 245421 (2023). (DOI: 10.1103/PhysRevB.107.245421) (abstract)
Low hydrogen solubility in clay interlayers limits gas loss in hydrogen geological storage, TA Ho and CF Jove-Colon and YF Wang, SUSTAINABLE ENERGY & FUELS, 7 (2023). (DOI: 10.1039/d3se00363a) (abstract)
Microtubule-binding-induced allostery triggers LIS1 dissociation from dynein prior to cargo transport, WD Ton and Y Wang and PX Chai and C Beauchamp-Perez and NT Flint and LG Lammers and H Xiong and K Zhang and SM Markus, NATURE STRUCTURAL & MOLECULAR BIOLOGY, 30, 1365-+ (2023). (DOI: 10.1038/s41594-023-01010-x) (abstract)
Uncertainty quantification for granular materials with a stochastic discrete element method, DY Liu and MZ Lyu, COMPUTERS AND GEOTECHNICS, 161, 105560 (2023). (DOI: 10.1016/j.compgeo.2023.105560) (abstract)
Microscopic molecular and experimental insights into multi-stage inhibition mechanisms of alkylated hydrate inhibitor, B Liao and JT Wang and MC Li and KH Lv and Q Wang and J Li and XB Huang and R Wang and XD Lv and ZX Chen and JS Sun, ENERGY, 279, 128045 (2023). (DOI: 10.1016/j.energy.2023.128045) (abstract)
Porosity effect on the thermal and mechanical properties of U-50Zr alloy: A molecular dynamics study, MK Cai and TL Cong and HK Tian and HY Gu, JOURNAL OF NUCLEAR MATERIALS, 584, 154578 (2023). (DOI: 10.1016/j.jnucmat.2023.154578) (abstract)
Dynamic growth mechanism of tin whisker driven by compressive stress under thermal-mechanic-electric-diffusion coupling, L Zhang and JF Li and DJ Xiong and MR Xu and LM Yin and HH Zhang and ZX Yao, VACUUM, 215, 112299 (2023). (DOI: 10.1016/j.vacuum.2023.112299) (abstract)
Effect of water on mechano-chemical reactions of perfluoropolyether lubricant films in heat-assisted magnetic recording: A reactive molecular dynamics study, XY Chen and K Inayoshi and HD Zhang and N Koga and K Fukuzawa and S Itoh and N Azuma, TRIBOLOGY INTERNATIONAL, 187, 108674 (2023). (DOI: 10.1016/j.triboint.2023.108674) (abstract)
A coherent atomic configuration model of Ni4Ti3 and its application to atomic-level characterization of precipitation induced strain fields in NiTi alloy, S Liu and CB Ke and S Cao and X Ma and QS Wang and XP Zhang, MATERIALS LETTERS, 349, 134756 (2023). (DOI: 10.1016/j.matlet.2023.134756) (abstract)
Encapsulation of catechin derivatives in single-walled carbon nanotubes, M Meran and H Emisoglu-Kulahli, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1226, 114206 (2023). (DOI: 10.1016/j.comptc.2023.114206) (abstract)
Insights into the interfacial thermal transport properties of in-plane graphene/h-BN heterostructure with grain boundary, F Liu and Y Zhu and RY Wu and R Zou and SB Zhou and HM Ning and N Hu and C Yan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 214, 124390 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124390) (abstract)
Modeling of dislocation properties in Fe40Cr25Ni35 and Fe50Cr20Ni30 systems, TP Kaloni and A Prudil and DE Spearot and E Torres, NUCLEAR ENGINEERING AND DESIGN, 411, 112422 (2023). (DOI: 10.1016/j.nucengdes.2023.112422) (abstract)
Poly(A)-binding protein is an ataxin-2 chaperone that regulates biomolecular condensates, S Boeynaems and Y Dorone and YR Zhuang and V Shabardina and GZ Huang and A Marian and G Kim and A Sanyal and NE Sen and D Griffith and R Docampo and K Lasker and I Ruiz-Trillo and G Auburger and AS Holehouse and E Kabashi and Y Lin and AD Gitler, MOLECULAR CELL, 83, 2020-+ (2023). (DOI: 10.1016/j.molcel.2023.05.025) (abstract)
Mechanism of phase transition from OLCs with different structures to nPCD at high temperature and high pressure, LF Dai and YG Li and Q Zou and WQ Luo and HB Ren and XH Ye and YA Luo and WT Fu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 25, 1322-1333 (2023). (DOI: 10.1016/j.jmrt.2023.05.277) (abstract)
Development and Application of a ReaxFF Reactive Force Field for Ni- Doped MoS2, K Mohammadtabar and E Guerrero and SR Garcia and YK Shin and ACT van Duin and DA Strubbe and A Martini, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 12171-12183 (2023). (DOI: 10.1021/acs.jpcc.3c00668) (abstract)
Water-Accelerated Transport: Vapor-Phase Nerve Agent Simulant Delivery within a Catalytic Zirconium Metal-Organic Framework as a Function of Relative Humidity, R Wang and KH Shi and J Liu and RQ Snurr and JT Hupp, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 13979-13988 (2023). (DOI: 10.1021/jacs.3c03708) (abstract)
Molecular Latent Space Simulators for Distributed and Multimolecular Trajectories, MS Jones and ZA McDargh and RP Wiewiora and JA Izaguirre and HF Xu and AL Ferguson, JOURNAL OF PHYSICAL CHEMISTRY A, 127, 5470-5490 (2023). (DOI: 10.1021/acs.jpca.3c01362) (abstract)
Ion transport in two-dimensional flexible nanoporous membranes, Y Noh and NR Aluru, NANOSCALE, 15, 11090-11098 (2023). (DOI: 10.1039/d3nr00875d) (abstract)
The largest fullerene, M Gatchell and H Zettergren and K Hansen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 16790-16795 (2023). (DOI: 10.1039/d3cp01716h) (abstract)
Intrinsic auxeticity and mechanical anisotropy of Si9C15 siligraphene, JL Zhou and J Li and J Zhang, NANOSCALE, 15, 11714-11726 (2023). (DOI: 10.1039/d3nr00026e) (abstract)
Getting over the hump with KAMEL-LOBE: Kernel-averaging method to eliminate length-of-bin effects in radial distribution functions, SA Ghaffarizadeh and GJ Wang, JOURNAL OF CHEMICAL PHYSICS, 158, 224112 (2023). (DOI: 10.1063/5.0138068) (abstract)
Montmorillonite swelling properties with various surfactants based on molecular simulation, Y Liu and GS Cao and QC Cheng and YJ Bai and N Zhang and SB Zhai, JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY (2023). (DOI: 10.1080/01932691.2023.2225587) (abstract)
Shock compression of reactive Al/Ni multilayers-Phase transformations and mechanical properties, F Schwarz and R Spolenak, JOURNAL OF APPLIED PHYSICS, 133, 225105 (2023). (DOI: 10.1063/5.0147880) (abstract)
Equilibrium versus non-equilibrium stacking fault widths in NiCoCr, C Baruffi and M Ghazisaeidi and D Rodney and WA Curtin, SCRIPTA MATERIALIA, 235, 115536 (2023). (DOI: 10.1016/j.scriptamat.2023.115536) (abstract)
Tuning topology towards stronger and tougher polymers inspired by semi- crystalline cellulose nanofibrils, XZ Zhang and SZ Zhu, EXTREME MECHANICS LETTERS, 62, 102035 (2023). (DOI: 10.1016/j.eml.2023.102035) (abstract)
Temperature-dependent microwave dielectric permittivity of gallium oxide: A deep potential molecular dynamics study, ZQ Li and XL Duan and LH Liu and JY Yang, JOURNAL OF APPLIED PHYSICS, 133, 224103 (2023). (DOI: 10.1063/5.0149447) (abstract)
Liquid metal for high-entropy alloy nanoparticles synthesis, GH Cao and JJ Liang and ZL Guo and KA Yang and G Wang and HL Wang and XH Wan and ZY Li and YJ Bai and YL Zhang and JL Liu and YP Feng and ZY Zheng and C Lu and GZ He and ZY Xiong and Z Liu and SL Chen and YZ Guo and MQ Zeng and JH Lin and L Fu, NATURE, 619, 73-+ (2023). (DOI: 10.1038/s41586-023-06082-9) (abstract)
Formation of nanoribbons by carbon atoms confined in a single-walled carbon nanotube-A molecular dynamics study, S Eskandari and J Koltai and I László and M Vaezi and J Kürti, JOURNAL OF CHEMICAL PHYSICS, 158, 224304 (2023). (DOI: 10.1063/5.0151276) (abstract)
Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation, KE Blow and GA Tribello and GC Sosso and D Quigley, JOURNAL OF CHEMICAL PHYSICS, 158, 224102 (2023). (DOI: 10.1063/5.0152343) (abstract)
Coarse-grained modeling of polymers with end-on and side-on liquid crystal moieties: Effect of architecture, D Becerra and PR Jois and LM Hall, JOURNAL OF CHEMICAL PHYSICS, 158, 224901 (2023). (DOI: 10.1063/5.0152817) (abstract)
Machine learning predictions of diffusion in bulk and confined ionic liquids using simple descriptors, NS Bobbitt and JP Allers and JA Harvey and D Poe and JD Wemhoner and J Keth and JA Greathouse, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 1257-1274 (2023). (DOI: 10.1039/d3me00033h) (abstract)
Predicting the Effect of Hardener Composition on the Mechanical and Fracture Properties of Epoxy Resins Using Molecular Modeling, S Pal and K Dansuk and A Giuntoli and TW Sirk and S Keten, MACROMOLECULES, 56, 4447-4456 (2023). (DOI: 10.1021/acs.macromol.2c02577) (abstract)
OFraMP: a fragment-based tool to facilitate the parametrization of large molecules, M Stroet and B Caron and MS Engler and J van der Woning and A Kauffmann and M van Dijk and M El-Kebir and KM Visscher and J Holownia and C Macfarlane and BJ Bennion and S Gelpi-Dominguez and FC Lightstone and T van der Storm and DP Geerke and AE Mark and GW Klau, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 37, 357-371 (2023). (DOI: 10.1007/s10822-023-00511-7) (abstract)
The role of aromatic residues in controlling the supramolecular chirality of short amphiphilic peptides, H Qi and K Qi and J Li and CY He and MR Liao and XZ Hu and YR Zhao and YB Ke and CQ Zhang and J Zhang and JQ Wang and JR Lu and H Xu, NANO RESEARCH, 16, 12230-12237 (2023). (DOI: 10.1007/s12274-023-5783-y) (abstract)
Influence of hierarchical structure on deformation characteristics and mechanical response of nanotwinned copper, XY Ding and Y Yang and TH Cui and XY Zhang and ZL Yang, MOLECULAR SIMULATION, 49, 1157-1164 (2023). (DOI: 10.1080/08927022.2023.2222183) (abstract)
Equation of state for He bubbles in W and model of He bubble growth and bursting near W{100} surfaces derived from molecular dynamics simulations, W Setyawan and D Dasgupta and S Blondel and G Nandipati and KD Hammond and D Maroudas and BD Wirth, SCIENTIFIC REPORTS, 13, 9601 (2023). (DOI: 10.1038/s41598-023-35803-3) (abstract)
Experimental and molecular dynamics simulation study of toluene absorption by nanofluids, Q Yi and MM Meng and CA Zhao and CB Lv and GH Wan and LY Sun, SEPARATION AND PURIFICATION TECHNOLOGY, 322, 124262 (2023). (DOI: 10.1016/j.seppur.2023.124262) (abstract)
Response of mechanical properties and subsurface damage in β-SiC to temperature and crystal plane during nanoindentation simulation, JJ Chen and H Wu and SH Bai and JL Huang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 165, 107651 (2023). (DOI: 10.1016/j.mssp.2023.107651) (abstract)
Microstructure evolution of iron precipitates in (Fe, He)-irradiated 6H-SiC: A combined TEM and multiscale modeling, N Daghbouj and AT AlMotasem and J Vesely and B Li and HS Sen and M Karlik and J Lorincik and F Ge and L Zhang and V Krsjak and O Laguta and M Callisti and T Polcar, JOURNAL OF NUCLEAR MATERIALS, 584, 154543 (2023). (DOI: 10.1016/j.jnucmat.2023.154543) (abstract)
Atomistic study of the properties and behavior under uniaxial tensile stress of some representative UO2 grain boundaries, ZA Manorosoa and A Chrysochoos and A Jelea and Y Monerie and F Perales, COMPUTATIONAL MATERIALS SCIENCE, 228, 112314 (2023). (DOI: 10.1016/j.commatsci.2023.112314) (abstract)
Atomic oxygen degradation of a fluorine-containing colorless polyimide, YF Zhang and B Liao, POLYMER DEGRADATION AND STABILITY, 215, 110443 (2023). (DOI: 10.1016/j.polymdegradstab.2023.110443) (abstract)
Stress corrosion phenomenon of BeO at room temperature and its mechanism: Experimental and molecular dynamics study, MD Hou and XW Zhou and B Liu, MATERIALS TODAY COMMUNICATIONS, 35, 106385 (2023). (DOI: 10.1016/j.mtcomm.2023.106385) (abstract)
Investigation of different nanoparticles properties on the thermal conductivity and viscosity of nanofluids by molecular dynamics simulation, RH Zhang and S Qing and XH Zhang and ZM Luo and YQ Liu, NANOTECHNOLOGY REVIEWS, 12, 20220562 (2023). (DOI: 10.1515/ntrev-2022-0562) (abstract)
Nonlinear Mechanical Properties of Polymorphic CsPbI3 Perovskite from Reactive Molecular Dynamics Simulations, CX Cui and JW Jiang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11760-11766 (2023). (DOI: 10.1021/acs.jpcc.3c02939) (abstract)
A Reactive Force Field for Molecular Dynamics Simulations of Glucose in Aqueous Solution, HQ Cui and R Lai and SW Yuan and CY Liao and AH Wang and GH Li, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4286-4298 (2023). (DOI: 10.1021/acs.jctc.3c00013) (abstract)
Tribochemistry of Diamond-like Carbon: Interplay between Hydrogen Content in the Film and Oxidative Gas in the Environment, S Jang and M Rabbani and AL Ogrinc and MT Wetherington and A Martini and SH Kim, ACS APPLIED MATERIALS & INTERFACES, 15, 37997-38007 (2023). (DOI: 10.1021/acsami.3c05316) (abstract)
Transient water wires mediate selective proton transport in designed channel proteins, HT Kratochvil and LC Watkins and M Mravic and JL Thomaston and JM Nicoludis and NH Somberg and LJ Liu and M Hong and GA Voth and WF DeGrado, NATURE CHEMISTRY, 15, 1012-+ (2023). (DOI: 10.1038/s41557-023-01210-4) (abstract)
Mesoscale Simulation of Polymer Pyrolysis by Coarse-Grained Molecular Dynamics: A Parametric Study, VP Nguyen and I Jeon and SH Yang and ST Choi, ACS APPLIED MATERIALS & INTERFACES, 15, 30742-30755 (2023). (DOI: 10.1021/acsami.3c04192) (abstract)
Homogeneous and mechanically stable solid-electrolyte interphase enabled by trioxane-modulated electrolytes for lithium metal batteries, QK Zhang and XQ Zhang and J Wan and N Yao and TL Song and J Xie and LP Hou and MY Zhou and X Chen and BQ Li and R Wen and HJ Peng and Q Zhang and JQ Huang, NATURE ENERGY, 8, 725-735 (2023). (DOI: 10.1038/s41560-023-01275-y) (abstract)
Rapid Prediction of a Liquid Structure from a Single Molecular Configuration Using Deep Learning, CH Li and B Gilbert and S Farrell and P Zarzycki, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 63, 3742-3750 (2023). (DOI: 10.1021/acs.jcim.3c00472) (abstract)
Molecular simulation of adsorption and diffusion behavior of CO2 in pyrophyllite, CQ Li and SQ Liu and HQ Tian and JX Liang and YB Li, FUEL, 351, 128917 (2023). (DOI: 10.1016/j.fuel.2023.128917) (abstract)
Exploring pressure-dependent inelastic deformation and failure in bonded granular composites: An energetic materials perspective, JT Clemmer and KN Long and JA Brown, MECHANICS OF MATERIALS, 184, 104693 (2023). (DOI: 10.1016/j.mechmat.2023.104693) (abstract)
Atomistic simulations of nano-fiber-confined metal plasticity, WQ Wu and BQ Wei and A Misra and J Wang, SCRIPTA MATERIALIA, 235, 115619 (2023). (DOI: 10.1016/j.scriptamat.2023.115619) (abstract)
Anisotropy and grain size dependence of the effects of hydrogen on the shock-induced spallation in iron, LX Feng and XQ Zhang and WH Li and MZ Xiang and XH Yao, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 256, 108536 (2023). (DOI: 10.1016/j.ijmecsci.2023.108536) (abstract)
Molecular dynamics simulation of the transformation of Fe-Co alloy by machine learning force field based on atomic cluster expansion, YL Li and F Xu and L Hou and LC Sun and HJ Su and X Li and W Ren, CHEMICAL PHYSICS LETTERS, 826, 140646 (2023). (DOI: 10.1016/j.cplett.2023.140646) (abstract)
The structure evolution of halloysite nanotubes during the acid leaching process: A molecular dynamics study, YC Hua and TS Guo and FJ Li and LJ Fu and HM Yang, APPLIED CLAY SCIENCE, 242, 107021 (2023). (DOI: 10.1016/j.clay.2023.107021) (abstract)
Effects of microstructure and vibration parameters on mechanical properties of nanoimprinted FeNiCrCoCu high-entropy alloys, V Pham and TN Vu and TH Fang and DB Luu and V Hoang and NH Tran and MS Tran and QB Tao, PHYSICA B-CONDENSED MATTER, 665, 415028 (2023). (DOI: 10.1016/j.physb.2023.415028) (abstract)
Designing (TiZrHf)100-xCux high entropy alloys with abnormal as-cast divorced eutectoid microstructure and balanced mechanical properties, D Gu and ZL Ma and XY Li and ZD Shen and SK Guo and HZ Zhang and XW Cheng and HN Cai, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 879, 145217 (2023). (DOI: 10.1016/j.msea.2023.145217) (abstract)
Solvation Structure of Conjugated Organosulfur Polymers for Lithium- Sulfur Battery Cathodes, D Gayen and Y Schutze and S Groh and J Dzubiella, ACS APPLIED POLYMER MATERIALS, 5, 4799-4810 (2023). (DOI: 10.1021/acsapm.3c00379) (abstract)
Structural impact of niobium oxide on lithium silicate glasses: Results from advanced interaction-selective solid-state nuclear magnetic resonance and Raman spectroscopy, H Bradtmüller and QJ Zheng and A Gaddam and H Eckert and ED Zanotto, ACTA MATERIALIA, 255, 119061 (2023). (DOI: 10.1016/j.actamat.2023.119061) (abstract)
Improvement of desalination performance by adjusting the arrangement of lamellar MXene membrane, T Si and XY Ma and TR Wang and ST Chu and J Fan, SEPARATION AND PURIFICATION TECHNOLOGY, 322, 124265 (2023). (DOI: 10.1016/j.seppur.2023.124265) (abstract)
Twin Proliferation and Prolongation under Kinetic Control: Pd-Au Janus Icosahedra versus Pd@Au Core-Shell Starfishes, XY Qiu and V Pawlik and S Zhou and J Tao and YA Xia, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 13400-13410 (2023). (DOI: 10.1021/jacs.3c03682) (abstract)
Accelerating Non-Empirical Structure Determination of Ziegler-Natta Catalysts with a High-Dimensional Neural Network Potential, H Chikuma and G Takasao and T Wada and P Chammingkwan and J Behler and T Taniike, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11683-11691 (2023). (DOI: 10.1021/acs.jpcc.3c01511) (abstract)
Defect Engineering of Graphene for Dynamic Reliability, B Kumral and PG Demingos and T Cui and P Serles and N Barri and CV Singh and T Filleter, SMALL, 19 (2023). (DOI: 10.1002/smll.202302145) (abstract)
Combined analytical and molecular dynamics model of electrocaloric effect in poly(VDF-co-TrFE) copolymer, VI Sultanov and VV Atrazhev and DV Dmitriev, JOURNAL OF POLYMER SCIENCE, 61, 2091-2102 (2023). (DOI: 10.1002/pol.20230153) (abstract)
Probing Confinement Effects on the Infrared Spectra of Water with Deep Potential Molecular Dynamics Simulations, MC Andrade and TA Pham, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 5560-5566 (2023). (DOI: 10.1021/acs.jpclett.3c01054) (abstract)
Poisoning of Copper Chabazite Catalyst by Biodiesel Metal Contaminants: Effect of Alkali and Alkaline Earth Metals, V Mesilov and BL Zhuang and SB Xi and SL Bernasek, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11490-11505 (2023). (DOI: 10.1021/acs.jpcc.3c00488) (abstract)
Development of the microstructure of 2D graphene sheets in the molecular dynamics simulation of irradiation damage cascades, WL Wang and K Wang and D Wenjuan, INTERNATIONAL JOURNAL OF MODERN PHYSICS B (2023). (DOI: 10.1142/S0217979224502199) (abstract)
Effects of solvent conditions on the self-assembly of heterotrimeric collagen-like peptide (CLP) triple helices: a coarse-grained simulation study, PA Taylor and S Kronenberger and AM Kloxin and A Jayaraman, SOFT MATTER, 19, 4939-4953 (2023). (DOI: 10.1039/d3sm00374d) (abstract)
Cyclic microstructure analysis, crack propagation and life prediction of Inconel 750H considering the slip fracture energy, KM Wang and K Song and RS Xin and L Zhao and LY Xu, INTERNATIONAL JOURNAL OF PLASTICITY, 167, 103660 (2023). (DOI: 10.1016/j.ijplas.2023.103660) (abstract)
Computational study of native defects and oxygen diffusion in the YTiO3±δ as cathode materials in SOFCs, NR Martins and DD Borges and PD Borges, JOURNAL OF SOLID STATE CHEMISTRY, 325, 124142 (2023). (DOI: 10.1016/j.jssc.2023.124142) (abstract)
Predicting Dynamic Heterogeneity in Glass-Forming Liquids by Physics- Inspired Machine Learning, G Jung and G Biroli and L Berthier, PHYSICAL REVIEW LETTERS, 130, 238202 (2023). (DOI: 10.1103/PhysRevLett.130.238202) (abstract)
Atomistic simulation and experimental verification of tribological behavior of high entropy alloy/graphene composite coatings, S Li and WT Ye and YR Shi and Q Zhou and YN Chen and T Guo and YX Liu and LC Zhang and HF Wang, SURFACE & COATINGS TECHNOLOGY, 467, 129683 (2023). (DOI: 10.1016/j.surfcoat.2023.129683) (abstract)
Anomalous growth of dislocation density in titanium during recovery, I Ivanov and JJG Moreno and K Emurlaev and D Lazurenko and I Bataev, MATERIALS TODAY COMMUNICATIONS, 35, 106298 (2023). (DOI: 10.1016/j.mtcomm.2023.106298) (abstract)
Microscopic dynamics at the Running of the Bulls (San Fermin Festival) in the context of the Social Force Model, FE Cornes and GA Frank and CO Dorso, SAFETY SCIENCE, 166, 106218 (2023). (DOI: 10.1016/j.ssci.2023.106218) (abstract)
Unraveling the Microstructure of Inorganic Halide Perovskites during Thermally Driven Phase Transition and Degradation, X Luo and RX Hao and H Wang and WB Zhai and ZY Wang and ZJ Ning and Y Yu, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11632-11640 (2023). (DOI: 10.1021/acs.jpcc.3c02319) (abstract)
Unveiling the effect of interface on torsional behavior of crystalline Al-Al90Sm10 metallic glass nanolaminates, S Mishra and S Pal, PHILOSOPHICAL MAGAZINE, 103, 1507-1530 (2023). (DOI: 10.1080/14786435.2023.2219463) (abstract)
Atomic Oxygen-Induced Surface Erosion Behavior and Mechanical Degradation of Polyether Ether Ketone via Reactive Molecular Dynamics Simulations, GX Li and JJ Wang and B Niu and Y Xing and XB Liang and YY Zhang and DH Long, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 5509-5520 (2023). (DOI: 10.1021/acs.jpcb.3c02074) (abstract)
Determining Ion Activity Coefficients in Ion-Exchange Membranes with Machine Learning and Molecular Dynamics Simulations, HKG Dona and T Olayiwola and LA Briceno-Mena and CG Arges and R Kumar and JA Romagnoli, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 9533-9548 (2023). (DOI: 10.1021/acs.iecr.3c00636) (abstract)
Effect of solvation shell structure on thermopower of liquid redox pairs, YC Chen and QQ Huang and TH Liu and X Qian and RG Yang, ECOMAT, 5, e12385 (2023). (DOI: 10.1002/eom2.12385) (abstract)
Short-range order and its impacts on the BCC MoNbTaW multi-principal element alloy by the machine-learning potential, PA Santos-Florez and SC Dai and Y Yao and H Yanxon and L Li and YJ Wang and Q Zhu and XX Yu, ACTA MATERIALIA, 255, 119041 (2023). (DOI: 10.1016/j.actamat.2023.119041) (abstract)
Atomistic insight into enhanced thermal decomposition of energetic material on graphene oxide, MY Feng and Y Wang and KH Luo, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 39, 5687-5695 (2023). (DOI: 10.1016/j.proci.2022.07.047) (abstract)
Deep-learning-assisted theoretical insights into the compatibility of environment friendly insulation medium with metal surface of power equipment, XH Wan and ZF Zhang and AY Wang and JH Su and WJ Zhou and J Robertson and Y Peng and Y Zheng and YZ Guo, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 648, 317-326 (2023). (DOI: 10.1016/j.jcis.2023.05.188) (abstract)
Nanoscale liquid-vapor phase change characteristics of binary mixtures from molecular dynamics perspective, D Chakraborty and SJ Esha and S Paul and MN Hasan, JOURNAL OF MOLECULAR LIQUIDS, 384, 122191 (2023). (DOI: 10.1016/j.molliq.2023.122191) (abstract)
Modular Software for Generating and Modeling Diverse Polymer Databases, A Santana-Bonilla and R Lopez-Rios de Castro and PK Sun and RM Ziolek and CD Lorenz, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 63, 3761-3771 (2023). (DOI: 10.1021/acs.jcim.3c00081) (abstract)
Investigation of the effect of iron nanoparticles on n-dodecane combustion under external electrostatic fields, EM Kritikos and A Giusti, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 39, 5667-5676 (2023). (DOI: 10.1016/j.proci.2022.07.003) (abstract)
Mechanical properties and deformation behavior of equiatomic CoCrFeMnNi high-entropy alloy foam: A molecular dynamics study, EE Nettey-Oppong and EE Mensah and E Effah and E Asare and MA Nartey, SOLID STATE COMMUNICATIONS, 371, 115236 (2023). (DOI: 10.1016/j.ssc.2023.115236) (abstract)
A reactive molecular dynamics study of NO removal by nitrogen- containing species in coal pyrolysis gas, ZZ Bai and XZ Jiang and KH Luo, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 39, 4573-4581 (2023). (DOI: 10.1016/j.proci.2022.07.154) (abstract)
Realistic phase diagram of water from "first principles" data-driven quantum simulations, SL Bore and F Paesani, NATURE COMMUNICATIONS, 14, 3349 (2023). (DOI: 10.1038/s41467-023-38855-1) (abstract)
Clustering of caffeine in water and its adsorption in activated carbon: Molecular simulations and experiments, H Ramézani and I Ellien and Z El Oufir and N Mathieu and S Delpeux and SK Bhatia, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 673, 131645 (2023). (DOI: 10.1016/j.colsurfa.2023.131645) (abstract)
Atomistic simulation of α-Al2O3 nanoparticle plastic anisotropy under compression, QQ Xu and J Chevalier and J Amodeo, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 5986-5999 (2023). (DOI: 10.1111/jace.19183) (abstract)
Elucidating solid electrolyte interphase formation in sodium-based batteries: key reductive reactions and inorganic composition, Y Liu and QT Sun and BT Yue and YY Zhang and T Cheng, JOURNAL OF MATERIALS CHEMISTRY A, 11, 14640-14645 (2023). (DOI: 10.1039/d3ta01878d) (abstract)
Exploring and Understanding the Multiscale Mechanical Degradation in Graphene Assemblies via Practical Microstructure Guided Modeling, HS Qin and WH Tong and QX Pei and ZQ Wang and GQ Zhang and Y Chen and P Li and JR Liu and Z Xu and YL Liu, ADVANCED FUNCTIONAL MATERIALS, 33, 2300210 (2023). (DOI: 10.1002/adfm.202300210) (abstract)
Failure to reproduce the results of "A new transferable interatomic potential for molecular dynamics simulations of borosilicate, FX Coudert, JOURNAL OF NON-CRYSTALLINE SOLIDS, 615, 122423 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122423) (abstract)
Coarse-grained molecular dynamic model for metallic materials, L Chalamet and D Rodney and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 228, 112306 (2023). (DOI: 10.1016/j.commatsci.2023.112306) (abstract)
InPc-modified gel electrolyte based on in situ polymerization in practical high-loading lithium-sulfur batteries, Y Guo and JH Lu and ZQ Jin and HR Chen and WK Wang and YQ Huang and AB Wang, CHEMICAL ENGINEERING JOURNAL, 469, 143714 (2023). (DOI: 10.1016/j.cej.2023.143714) (abstract)
Morse potential parameters of dissipative particle dynamics force fields for non-polarizable water models, R Ishizuka, JOURNAL OF MOLECULAR LIQUIDS, 384, 122246 (2023). (DOI: 10.1016/j.molliq.2023.122246) (abstract)
CNT-based nanogun triggered by an electric field, YY Kang and K Cai and J Shi and YJ Luo and YY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 228, 112305 (2023). (DOI: 10.1016/j.commatsci.2023.112305) (abstract)
Evaluation of water desalination performances of functionalized nanoporous graphene membranes by molecular dynamics simulation, MZ Dehaghani and AH Mashhadzadeh and N Vafa and B Firoozabadi and S Nouranian and B Golman and C Spitas, COMPUTATIONAL MATERIALS SCIENCE, 228, 112308 (2023). (DOI: 10.1016/j.commatsci.2023.112308) (abstract)
Effect of the shell thickness on the mechanical properties of arrays composed of hybrid core-shell Si/SiC nanoparticles with overlapped shells, KW Kayang and AN Volkov, CERAMICS INTERNATIONAL, 49, 24280-24292 (2023). (DOI: 10.1016/j.ceramint.2022.12.271) (abstract)
Evidence of twinning-induced plasticity (TWIP) and ultrahigh hardness in additively-manufactured near-eutectic Ni-Nb, MR Jones and NS Bobbitt and FW DelRio and MA Wilson and HC Howard and MA Endsley and JW Pegues and P Lu and AB Kustas and IJ Beyerlein and M Chandross and N Argibay, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08636-8) (abstract)
Bayesian optimization of metastable nickel formation during the spontaneous crystallization under extreme conditions, SM Estalaki and TF Luo and KV Manukyan, JOURNAL OF APPLIED PHYSICS, 133, 215901 (2023). (DOI: 10.1063/5.0150137) (abstract)
Microstructural evolution of periclase under irradiation by molecular dynamics simulations, A Chartier and P Fossati and L Van Brutzel and O Dorosh and J Jagielski, JOURNAL OF APPLIED PHYSICS, 133, 215902 (2023). (DOI: 10.1063/5.0144673) (abstract)
Revisiting thermal transport in single-layer graphene: On the applicability of thermal snapshot interatomic force constant extraction methodology for layered materials, S Alam and AG Gokhale and A Jain, JOURNAL OF APPLIED PHYSICS, 133, 215102 (2023). (DOI: 10.1063/5.0152112) (abstract)
Systematic modification of functionality in disordered elastic networks through free energy surface tailoring, D Mendels and F Byléhn and TW Sirk and JJ de Pablo, SCIENCE ADVANCES, 9, eadf7541 (2023). (DOI: 10.1126/sciadv.adf7541) (abstract)
TimeSOAP: Tracking high-dimensional fluctuations in complex molecular systems via time variations of SOAP spectra, C Caruso and A Cardellini and M Crippa and D Rapetti and GM Pavan, JOURNAL OF CHEMICAL PHYSICS, 158, 214302 (2023). (DOI: 10.1063/5.0147025) (abstract)
Anisotropic orientation dependent shock wave responses of monocrystalline molybdenum, YQ Hu and SH Ding and JF Xu and YH Zhang and WW Wu and R Xia, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 25, 285-296 (2023). (DOI: 10.1016/j.jmrt.2023.05.245) (abstract)
Data-driven models for predicting intrinsically disordered protein polymer physics directly from composition or sequence, TH Chao and S Rekhi and J Mittal and DP Tabor, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 1146-1155 (2023). (DOI: 10.1039/d3me00053b) (abstract)
Ice Nucleation in Semiconfined Space Enclosed Partially by Nanosized Surfaces, CB Zhang and MZ Shao and X Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11338-11345 (2023). (DOI: 10.1021/acs.jpcc.3c02129) (abstract)
A Consistent Thermodynamic Characterization of the Adsorption Process through the Calculation of Free Energy Contributions, J Devémy and A Dequidt and P Malfreyt, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 5360-5370 (2023). (DOI: 10.1021/acs.jpcb.3c01947) (abstract)
Spatial Separation of Enantiomers by Field-Modulated Surface Scattering, Y Chen and L Xu and M Urbakh and O Hod, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 10997-11004 (2023). (DOI: 10.1021/acs.jpcc.3c00502) (abstract)
Sequential self-propelled morphology transitions of nanoscale condensates enable a cascade jumping-droplet condensation, S Gao and J Qu and ZC Liu and WG Ma, NANO ENERGY, 113, 108558 (2023). (DOI: 10.1016/j.nanoen.2023.108558) (abstract)
Reliable machine learning potentials based on artificial neural network for graphene, A Singh and YM Li, COMPUTATIONAL MATERIALS SCIENCE, 227, 112272 (2023). (DOI: 10.1016/j.commatsci.2023.112272) (abstract)
Capillary nanowaves on surfactant-laden liquid films with surface viscosity and elasticity, YX Zhang and ZJ Ding, PHYSICAL REVIEW FLUIDS, 8, 064001 (2023). (DOI: 10.1103/PhysRevFluids.8.064001) (abstract)
A composite calcium silicate hydrate model of molecular dynamics simulations for mechanical properties, HT Wu and JW Pan and JT Wang, CHEMICAL PHYSICS LETTERS, 825, 140632 (2023). (DOI: 10.1016/j.cplett.2023.140632) (abstract)
On the surface chemisorption of oxidizing fine iron particles: Insights gained from molecular dynamics simulations, LC Thijs and EM Kritikos and A Giusti and G Ramaekers and JA van Oijen and P de Goey and XC Mi, COMBUSTION AND FLAME, 254, 112871 (2023). (DOI: 10.1016/j.combustflame.2023.112871) (abstract)
Molecular simulation on the desorption and extraction of methane in the slits with varying surface activity, CM Cui and DB Wang and L Zhang and ML Yang, CHEMICAL PHYSICS, 572, 111975 (2023). (DOI: 10.1016/j.chemphys.2023.111975) (abstract)
Impact of nanodroplets on cone-textured surfaces, HY Liu and J Zhang and J Luo and DS Wen, PHYSICAL REVIEW E, 107, 065101 (2023). (DOI: 10.1103/PhysRevE.107.065101) (abstract)
Investigation on liquid thermal conductivity of ethylene glycol (EG)/water mixtures: A comparative experimental and molecular dynamics simulation study, GL Jiang and Y Liu and C Liu, JOURNAL OF MOLECULAR LIQUIDS, 384, 122268 (2023). (DOI: 10.1016/j.molliq.2023.122268) (abstract)
Probing radiation resistance in simulated metallic core-shell nanoparticles, DR Tramontina and OR Deluigi and R Pinzón and J Rojas- Nunez and FJ Valencia and RC Pasianot and SE Baltazar and RI Gonzalez and EM Bringa, COMPUTATIONAL MATERIALS SCIENCE, 227, 112304 (2023). (DOI: 10.1016/j.commatsci.2023.112304) (abstract)
Thermally activated nature of synchro-Shockley dislocations in Laves phases, ZC Xie and D Chauraud and A Atila and E Bitzek and S Korte- Kerzel and J Guénolé, SCRIPTA MATERIALIA, 235, 115588 (2023). (DOI: 10.1016/j.scriptamat.2023.115588) (abstract)
Unveiling the complexity of nanodiamond structures, Q Zheng and X Shi and JY Jiang and HY Mao and N Montes and N Kateris and JA Reimer and H Wang and HM Zheng, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2301981120 (2023). (DOI: 10.1073/pnas.2301981120) (abstract)
Proximity to criticality predicts surface properties of biomolecular condensates, AGT Pyo and YJ Zhang and NS Wingreen, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2220014120 (2023). (DOI: 10.1073/pnas.2220014120) (abstract)
Influence of temperature and size of the projectile on perforation of graphene sheet under transverse impact using molecular dynamics, B Sardar and SP Singh and P Mahajan, MATERIALS TODAY COMMUNICATIONS, 35, 106332 (2023). (DOI: 10.1016/j.mtcomm.2023.106332) (abstract)
Hardening-softening of Al0.3CoCrFeNi high-entropy alloy under nanoindentation, QW Guo and H Hou and Y Pan and XL Pei and Z Song and PK Liaw and YH Zhao, MATERIALS & DESIGN, 231, 112050 (2023). (DOI: 10.1016/j.matdes.2023.112050) (abstract)
Mussel-Inspired Polydopamine Composite Mesoporous Bioactive Glass Nanoparticles: An Exploration of Potential Metal-Ion Loading Platform and In Vitro Bioactivity, BY Sui and ZY Xu and ZY Xue and Y Xiang and T Zhou and AM Beltrán and K Zheng and X Liu and AR Boccaccini, ACS APPLIED MATERIALS & INTERFACES, 15, 29550-29560 (2023). (DOI: 10.1021/acsami.3c03680) (abstract)
Theory of chromatin organization maintained by active loop extrusion, B Chan and M Rubinstein, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2222078120 (2023). (DOI: 10.1073/pnas.2222078120) (abstract)
Molecular dynamics study on defect evolution during the plastic deformation of nickel-based superalloy GH4169 single crystal under different rolling temperatures, F Yu and X Luo and JC Li, RSC ADVANCES, 13, 16880-16888 (2023). (DOI: 10.1039/d3ra02369a) (abstract)
Simulating dense, rate-independent suspension rheology using LAMMPS, C Ness, COMPUTATIONAL PARTICLE MECHANICS, 10, 2031-2037 (2023). (DOI: 10.1007/s40571-023-00605-x) (abstract)
Molecular dynamics study on the surface tension of succinic acid-water nano-aerosol droplets, C Zhang and LX Bu and ZC Zhang and ZX Fan and FX Fan, ACTA PHYSICA SINICA, 72, 114701 (2023). (DOI: 10.7498/aps.72.20222371) (abstract)
Qiu Yu-Jun, YJ Qiu and HX Li and YT Li and CP Huang and WH Li and XT Zhang and YG Liu, ACTA PHYSICA SINICA, 72, 113102 (2023). (DOI: 10.7498/aps.72.20230314) (abstract)
Stable Strain State of Single-Twinned AgPdF Nanoalloys under Formate Oxidation Reaction, Q Tang and LF Guo and T Jin and S Shan and Q Wang and JP Wang and BW Pan and Z Li and YH Chai and FY Chen, SMALL STRUCTURES, 4 (2023). (DOI: 10.1002/sstr.202300110) (abstract)
Molecular dynamics simulation of nanoindentation on nano-twinned FeCoCrNiCu high entropy alloy, YW Sun and H Xin and WD Song and D Zhao and SG Ma, MOLECULAR SIMULATION, 49, 1125-1134 (2023). (DOI: 10.1080/08927022.2023.2219761) (abstract)
Reversible densification and cooperative atomic movement induced "compaction" in vitreous silica: a new sight from deep neural network interatomic potentials, YN Qi and XG Guo and H Wang and SH Zhang and M Li and P Zhou and DM Guo, JOURNAL OF MATERIALS SCIENCE, 58, 9515-9532 (2023). (DOI: 10.1007/s10853-023-08599-w) (abstract)
Three-Dimensional Printing of Ag Nanoparticle Meshes for Antibacterial Activity, DS Song and JH Song and SH Ahn, ACS APPLIED NANO MATERIALS, 6, 10845-10852 (2023). (DOI: 10.1021/acsanm.3c02226) (abstract)
Modeling and investigation of fluid flow affecting thermal boundary conductance at the solid-fluid interface, SC Li and CC Lu and C Zhang and ZH Li and JH Zhao and JG Chen and N Wei, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 213, 124333 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124333) (abstract)
An interatomic potential for ternary NiTiHf shape memory alloys based on modified embedded atom method, S Ataollahi and MJ Mahtabi, COMPUTATIONAL MATERIALS SCIENCE, 227, 112278 (2023). (DOI: 10.1016/j.commatsci.2023.112278) (abstract)
Exceptional fatigue strength of a microstructurally stable bulk nanocrystalline alloy, C Kale and S Srinivasan and S Sharma and BC Hornbuckle and RK Koju and S Grendahl and K Darling and Y Mishin and K Solanki, ACTA MATERIALIA, 255, 119049 (2023). (DOI: 10.1016/j.actamat.2023.119049) (abstract)
On the role of history-dependent adsorbate distribution and metastable states in switchable mesoporous metal-organic frameworks, F Walenszus and V Bon and JD Evans and S Krause and J Getzschmann and S Kaskel and M Dvoyashkin, NATURE COMMUNICATIONS, 14, 3223 (2023). (DOI: 10.1038/s41467-023-38737-6) (abstract)
Molecular Simulation Study on the Wettability of a Surface Texturized with Hierarchical Pillars, K Kim and S Choi and ZQ Zhang and J Jang, MOLECULES, 28, 4513 (2023). (DOI: 10.3390/molecules28114513) (abstract)
Molecular dynamics simulation of Fe-Si alloys using a neural network machine learning potential, HJ Sun and C Zhang and L Tang and RH Wang and WY Xia and CZ Wang, PHYSICAL REVIEW B, 107, 224301 (2023). (DOI: 10.1103/PhysRevB.107.224301) (abstract)
Calculation of Self, Corrected, and Transport Diffusivities of Isopropyl Alcohol in UiO-66, CV Mhatre and JJ Wardzala and PB Shukla and M Agrawal and JK Johnson, NANOMATERIALS, 13, 1793 (2023). (DOI: 10.3390/nano13111793) (abstract)
High-Temperature Pyrolysis of N-Tetracosane Based on ReaxFF Molecular Dynamics Simulation, XW Yu and CH Zhang and HW Wang and YY Li and YJ Kang and K Yang, ACS OMEGA, 8, 20823-20833 (2023). (DOI: 10.1021/acsomega.3c01525) (abstract)
High-Throughput Computational Screening and Machine Learning Model for Accelerated Metal-Organic Frameworks Discovery in Toluene Vapor Adsorption, XH Liu and RH Wang and X Wang and DG Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11268-11282 (2023). (DOI: 10.1021/acs.jpcc.3c01749) (abstract)
Effect of Interfacial Regions and Surface Functional Groups on Chemical Transport in Polymer-Particle Composites, AR Hinkle and MA Browe and IO Iordanov and BA Mantooth and TP Pearl and MJ Varady, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11231-11239 (2023). (DOI: 10.1021/acs.jpcc.3c01379) (abstract)
Molecular dynamics simulation and nonlinear analysis of density fluctuations in Lennard-Jones fluid system near the critical point, Y Wang and JL Xu and QY Wang, CHINESE JOURNAL OF PHYSICS, 84, 132-151 (2023). (DOI: 10.1016/j.cjph.2022.12.012) (abstract)
Cluster-size distribution of ions in concentrated aqueous NaCl solutions: Molecular dynamics simulations, K Komori and T Terao, CHEMICAL PHYSICS LETTERS, 825, 140627 (2023). (DOI: 10.1016/j.cplett.2023.140627) (abstract)
Engineering the Electronic and Thermal Properties of Two-Dimensional Covalent Organic Frameworks, MA Rahman and S Thakur and PE Hopkins and A Giri, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11157-11166 (2023). (DOI: 10.1021/acs.jpcc.3c00652) (abstract)
Autonomous alignment and healing in multilayer soft electronics using immiscible dynamic polymers, CB Cooper and SE Root and L Michalek and S Wu and JC Lai and M Khatib and ST Oyakhire and R Zhao and J Qin and ZA Bao, SCIENCE, 380, 935-941 (2023). (DOI: 10.1126/science.adh0619) (abstract)
Nanoparticles induced intragranular and dislocation substructures in powder bed fusion for strengthening of high-entropy-alloy, T Shu and N Hu and F Liu and GJ Cheng, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 878, 145110 (2023). (DOI: 10.1016/j.msea.2023.145110) (abstract)
Development of a neuroevolution machine learning potential of Pd-Cu- Ni-P alloys, R Zhao and SC Wang and ZZ Kong and YL Xu and K Fu and P Peng and CL Wu, MATERIALS & DESIGN, 231, 112012 (2023). (DOI: 10.1016/j.matdes.2023.112012) (abstract)
The role of graphene in Graphene-Filled carbon nanotube foam under compression and the corresponding microscopic deformation mechanism, S Wang and C Wang and LH Liang and SH Chen, MATERIALS & DESIGN, 231, 112043 (2023). (DOI: 10.1016/j.matdes.2023.112043) (abstract)
Tribochemistry of 1-Octene on Three Transition Metal Surfaces: Fe(100), Pt(111) and Ni(111), Y Wang and FL Duan, TRIBOLOGY LETTERS, 71, 37 (2023). (DOI: 10.1007/s11249-023-01709-4) (abstract)
Multiple Scratching: An Atomistic Study, IA Alhafez and M Kopnarski and HM Urbassek, TRIBOLOGY LETTERS, 71, 46 (2023). (DOI: 10.1007/s11249-023-01718-3) (abstract)
Molecular Structure and Environment Dependence of Shear-Driven Chemical Reactions: Tribopolymerization of Methylcyclopentane, Cyclohexane and Cyclohexene on Stainless Steel, YS Li and S Jang and FH Bhuiyan and A Martini and SH Kim, TRIBOLOGY LETTERS, 71, 49 (2023). (DOI: 10.1007/s11249-023-01703-w) (abstract)
n-Pentanol Lubrication of Silica Layers Passivated with Hydroxyl Groups Under Constant Shear Stress and Load and Isothermal Conditions, R Guerra-Gonzalez and VM Bastida-Silva and JL Rivera and FI Ramirez- Zavaleta and E Lima, TRIBOLOGY LETTERS, 71, 59 (2023). (DOI: 10.1007/s11249-023-01731-6) (abstract)
Determination of thermal conductivity of eutectic Al-Cu compounds utilizing experiments, molecular dynamics simulations and machine learning, A Nazarahari and AC Fromm and HC Ozdemir and C Klose and HJ Maier and D Canadinc, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 045001 (2023). (DOI: 10.1088/1361-651X/acc960) (abstract)
Atomistic simulation of the effect of porosity on shock response of nanoporous gold, CD Wu and GW Hong, JOURNAL OF MOLECULAR MODELING, 29, 173 (2023). (DOI: 10.1007/s00894-023-05581-w) (abstract)
Formation of Wear-Protective Tribofilms on Different Steel Surfaces During Lubricated Sliding, AM Khan and J Ahmed and SB Liu and T Martin and S Berkebile and YW Chung and QJ Wang, TRIBOLOGY LETTERS, 71, 63 (2023). (DOI: 10.1007/s11249-023-01735-2) (abstract)
On the Uniqueness of Wear Coefficient for Abrasive Wear at Nanoscale, L Ma and R Aghababaei, JOURNAL OF TRIBOLOGY-TRANSACTIONS OF THE ASME, 145, 062101 (2023). (DOI: 10.1115/1.4062099) (abstract)
On surface pre-melting of metallic nanoparticles: molecular dynamics study, VM Samsonov and IV Talyzin and SA Vasilyev and VV Puytov and AA Romanov, JOURNAL OF NANOPARTICLE RESEARCH, 25, 105 (2023). (DOI: 10.1007/s11051-023-05743-0) (abstract)
An Approach for Quantitative EHD Friction Prediction Based on Rheological Experiments and Molecular Dynamics Simulations, RB Xu and L Martinie and P Vergne and L Joly and N Fillot, TRIBOLOGY LETTERS, 71, 69 (2023). (DOI: 10.1007/s11249-023-01740-5) (abstract)
Molecular Dynamics Modeling of Thermal Conductivity of Several Hydrocarbon Base Oils, J Ahmed and QJ Wang and O Balogun and N Ren and R England and F Lockwood, TRIBOLOGY LETTERS, 71, 70 (2023). (DOI: 10.1007/s11249-023-01738-z) (abstract)
Theoretical study on the thermal transport and its tunability of a-plane trilayer GaN, YX Xu and GQ Sun and ZJ Wan and DW Xu and XB Luo, PHYSICA SCRIPTA, 98, 065944 (2023). (DOI: 10.1088/1402-4896/acd30b) (abstract)
Dynamic characteristics of rectangular single-layered black phosphorus- based mass sensor, XQ Ling and YQ Zhang and F Xu, PHYSICA SCRIPTA, 98, 065945 (2023). (DOI: 10.1088/1402-4896/acd30a) (abstract)
Computer simulation of phosphate-silicate and calcium phosphate- silicate systems, N Van Hong and NH Anh and T Iitaka and MT Lan, PHYSICA SCRIPTA, 98, 065704 (2023). (DOI: 10.1088/1402-4896/acd4fb) (abstract)
Guide of selecting substitutional elements for lower thermal conductive ceramics applied to thermal barrier coatings, P Zhang and W Ma and YY Li and CN Zhang and YW Qi and Y Bai and HY Dong and L Liu and ZC Xu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 444 (2023). (DOI: 10.1007/s00339-023-06725-8) (abstract)
Molecular dynamics investigation on nanoindentation mechanical response of graphene/nanotwinned aluminum matrix composites, JW Li and JG Guo and CY Qu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 456 (2023). (DOI: 10.1007/s00339-023-06739-2) (abstract)
Molecular dynamics study on the dependence of thermal conductivity on size and strain in GaN nanofilms, Y Tang and JK Liu and ZH Yu and LG Sun and LL Zhu, CHINESE PHYSICS B, 32, 066502 (2023). (DOI: 10.1088/1674-1056/acbf26) (abstract)
Dislocation mechanism of Ni47Co53 alloy during rapid solidification, YC Liu and YC Liang and Q Chen and L Zhang and JJ Ma and B Wang and TH Gao and Q Xie, CHINESE PHYSICS B, 32, 066104 (2023). (DOI: 10.1088/1674-1056/aca7ea) (abstract)
Square ice formation in CrOCl and graphene confinement, YJ Wang and JG Chen, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2023, 063203 (2023). (DOI: 10.1088/1742-5468/acd693) (abstract)
Investigating the Hydroxyl Reorientation in Hydroxyapatite Using Machine Learning Potentials, J Wang and X Wang and H Zhu and DG Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11369-11377 (2023). (DOI: 10.1021/acs.jpcc.3c02426) (abstract)
Collision-sticking rates of acid-base clusters in the gas phase determined from atomistic simulation and a novel analytical interacting hard-sphere model, H Yang and I Neefjes and V Tikkanen and J Kubecka and T Kurtén and H Vehkamäki and B Reischl, ATMOSPHERIC CHEMISTRY AND PHYSICS, 23, 5993-6009 (2023). (DOI: 10.5194/acp-23-5993-2023) (abstract)
Effect of DLVO interactions on the rheology and microstructure of non- Brownian suspensions, JH Wang and DY Pan, ACTA MECHANICA SINICA, 39, 322469 (2023). (DOI: 10.1007/s10409-023-22469-x) (abstract)
Phase distribution in nanochannels of supercritical fluid with different fluid-wall interactions, Y Wang and JL Xu and M Dong and J Xie and QH Wang, PHYSICS OF FLUIDS, 35, 062002 (2023). (DOI: 10.1063/5.0146928) (abstract)
Water-aluminum reaction by MD simulations and its interpretation defect formation, A Tigli and D Dispinar, COMPUTATIONAL MATERIALS SCIENCE, 227, 112301 (2023). (DOI: 10.1016/j.commatsci.2023.112301) (abstract)
Hydrostatic pressure-induced transition in grain boundary segregation tendency in nanocrystalline metals, ZY Zhang and C Deng, SCRIPTA MATERIALIA, 234, 115576 (2023). (DOI: 10.1016/j.scriptamat.2023.115576) (abstract)
Weak interaction engineering on thermal transport in metal-organic semiconductor nanocomposites with self-assembled monolayers, WT Wang and C Yang and SY Xiong and XY Wang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 213, 124326 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124326) (abstract)
Electric field modulation effect and mechanism on n-alkanes fuel pyrolysis: A ReaxFF MD and DFT study, WJ Zhou and WX Zhou and L Yang and ZJ Jia, FUEL, 350, 128759 (2023). (DOI: 10.1016/j.fuel.2023.128759) (abstract)
Prediction of Temperature-Dependent Mechanical Properties for SWCNT/Cu Nanocomposite Metamaterials: A Molecular Dynamics Study, HN Zhang and Y Fan and HS Shen, NANOMATERIALS, 13, 1885 (2023). (DOI: 10.3390/nano13121885) (abstract)
On the Microcrystal Structure of Sputtered Cu Films Deposited on Si(100) Surfaces: Experiment and Integrated Multiscale Simulation, G Zhu and MX Han and BJ Xiao and ZY Gan, MOLECULES, 28, 4786 (2023). (DOI: 10.3390/molecules28124786) (abstract)
Molecular Simulation of Methane Adsorption in Deep Shale Nanopores: Effect of Rock Constituents and Water, JF Wu and XF Yang and S Huang and SX Zhao and DL Zhang and J Zhang and CY Ren and CL Zhang and R Jiang and DC Liu and Q Yang and L Huang, MINERALS, 13, 756 (2023). (DOI: 10.3390/min13060756) (abstract)
Aluminum Bronze Crystallization on Deformed Base during Electron Beam Additive Manufacturing, AY Nikonov and DV Lychagin and AA Bibko and OS Novitskaya, METALS, 13, 1012 (2023). (DOI: 10.3390/met13061012) (abstract)
The Evolution of Structural Defects under Irradiation in W by Molecular Dynamics Simulation, RX Zheng and WJ Xuan and JJ Xie and SS Chen and LQ Yang and L Zhang, MATERIALS, 16, 4414 (2023). (DOI: 10.3390/ma16124414) (abstract)
Effect of Cross-Linking Density on Non-Linear Viscoelasticity of Vulcanized SBR: A MD Simulation and Experimental Study, T Yan and KJ Wang and XY Zhao and YY Gao, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 9970 (2023). (DOI: 10.3390/ijms24129970) (abstract)
Ultra-Fast Heating Process of Cu-Pd Bimetallic Nanoparticles Unraveled by Molecular Dynamics Simulation, ZK Zhou and X Guo and HL Jia and GX Li and X Fan and SL Ding, COATINGS, 13, 1078 (2023). (DOI: 10.3390/coatings13061078) (abstract)
Influence of Sputtering Pressure on the Micro-Topography of Sputtered Cu/Si Films: Integrated Multiscale Simulation, G Zhu and MX Han and BJ Xiao and ZY Gan, PROCESSES, 11, 1649 (2023). (DOI: 10.3390/pr11061649) (abstract)
Diffusion and Interdiffusion Study at Al- and O-Terminated Al2O3/AlSi12 Interface Using Molecular Dynamics Simulations, M Tahani and E Postek and T Sadowski, MATERIALS, 16, 4324 (2023). (DOI: 10.3390/ma16124324) (abstract)
The Primary Irradiation Damage of Hydrogen-Accumulated Nickel: An Atomistic Study, XT Yuan and H Huang and YH Zhong and B Cai and ZX Liu and Q Peng, MATERIALS, 16, 4296 (2023). (DOI: 10.3390/ma16124296) (abstract)
Cellulose-Hemicellulose-Lignin Interaction in the Secondary Cell Wall of Coconut Endocarp, S Mazumder and N Zhang, BIOMIMETICS, 8, 188 (2023). (DOI: 10.3390/biomimetics8020188) (abstract)
A Buoyancy-Assisted Mechanism of Scalable Colloidal Crystallization, ME Torki and VS Deshpande, ADVANCED POWDER TECHNOLOGY, 34, 104099 (2023). (DOI: 10.1016/j.apt.2023.104099) (abstract)
Modelling of dislocations, twins and crack-tips in HCP and BCC Ti, TQ Wen and AW Liu and R Wang and LF Zhang and J Han and H Wang and DJ Srolovitz and ZX Wu, INTERNATIONAL JOURNAL OF PLASTICITY, 166, 103644 (2023). (DOI: 10.1016/j.ijplas.2023.103644) (abstract)
Study of Speciation and Transport Properties for Different Compositions of Carbonates in Li2CO3 -Na2CO3 and Li2CO3 -K2CO3 Binary Systems at High Temperature in Molten State, A Zhadan and A Carof and V Sarou-Kanian and L del Campo and L Cosson and R Vuilleumier and M Malki and C Bessada, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 11186-11194 (2023). (DOI: 10.1021/acs.jpcc.3c01226) (abstract)
Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes, PM Blanco and CF Narambuena and S Madurga and F Mas and JL Garcés, POLYMERS, 15, 2680 (2023). (DOI: 10.3390/polym15122680) (abstract)
Structural Disorder of CuO, ZnO, and CuO/ZnO Nanowires and Their Effect on Thermal Conductivity, HA Giraldo-Daza and JD Agudelo-Giraldo and CL Londoño-Calderón and H Reyes-Pineda, CRYSTALS, 13, 953 (2023). (DOI: 10.3390/cryst13060953) (abstract)
Leaflet Tensions Control the Spatio-Temporal Remodeling of Lipid Bilayers and Nanovesicles, R Lipowsky and R Ghosh and V Satarifard and A Sreekumari and M Zamaletdinov and B Rózycki and M Miettinen and A Grafmüller, BIOMOLECULES, 13, 926 (2023). (DOI: 10.3390/biom13060926) (abstract)
Evaluation of Machine Learning Interatomic Potentials for Gold Nanoparticles-Transferability towards Bulk, M Fronzi and RD Amos and R Kobayashi, NANOMATERIALS, 13, 1832 (2023). (DOI: 10.3390/nano13121832) (abstract)
Investigation of the Anomalous Behavior of the Density and Thermal Expansion in a Two-Dimensional System with the Hertz Potential, EA Gaiduk and YD Fomin and EN Tsiok and VN Ryzhov, PHYSICS OF WAVE PHENOMENA, 31, 135-140 (2023). (DOI: 10.3103/S1541308X23030044) (abstract)
Yielding in multicomponent metallic glasses: Universal signatures of elastic modulus heterogeneities, K Karimi and MJ Alava and S Papanikolaou, PHYSICAL REVIEW MATERIALS, 7, 063601 (2023). (DOI: 10.1103/PhysRevMaterials.7.063601) (abstract)
Effects of orientation on fatigue crack propagation of Ni3Al under super-gravity by molecular dynamics simulation, L Ma and LQ Zeng and CS Li and WY Hu, AIP ADVANCES, 13, 065118 (2023). (DOI: 10.1063/5.0153183) (abstract)
Molecular Dynamics Simulation of Femtosecond Laser Ablation of Cu50Zr50 Metallic Glass Based on Two-Temperature Model, JX Xu and DK Xue and O Gaidai and Y Wang and SL Xu, PROCESSES, 11, 1704 (2023). (DOI: 10.3390/pr11061704) (abstract)
Coalescence of surfactant-laden droplets, S Arbabi and P Deuar and M Denys and R Bennacer and ZZ Che and PE Theodorakis, PHYSICS OF FLUIDS, 35, 063329 (2023). (DOI: 10.1063/5.0153676) (abstract)
Investigations of void collapse in nanoporous Cu by molecular dynamics simulations, X Tian and H Zhang and MZ Xiang and JZ Cui, AIP ADVANCES, 13, 065027 (2023). (DOI: 10.1063/5.0153661) (abstract)
Atomistic model of the anisotropic response of ortho-Mo2C to indentation, IMP Espinosa and Y Karaaslan and C Sevik and A Martini, AIP ADVANCES, 13, 065125 (2023). (DOI: 10.1063/5.0150030) (abstract)
Toward new liquid crystal phases of DNA mesogens, K Gallagher and JM Yu and DA King and R Liu and E Eiser, APL MATERIALS, 11, 061129 (2023). (DOI: 10.1063/5.0145570) (abstract)
Dynamics of semiflexible ring polymer in chiral Brownian particles bath, XL Zhou and YZ Wang and BJ Xu and YP Liu and D Lu and J Luo and ZY Yang, AIP ADVANCES, 13, 065332 (2023). (DOI: 10.1063/5.0151885) (abstract)
Highly cross-linked carbon tube aerogels with enhanced elasticity and fatigue resistance, L Zhuang and D Lu and JJ Zhang and PF Guo and L Su and YB Qin and P Zhang and L Xu and M Niu and K Peng and HJ Wang, NATURE COMMUNICATIONS, 14, 3178 (2023). (DOI: 10.1038/s41467-023-38664-6) (abstract)
Approach to hyperuniformity in a metallic glass-forming material exhibiting a fragile to strong glass transition, H Zhang and XY Wang and JR Zhang and HB Yu and JF Douglas, EUROPEAN PHYSICAL JOURNAL E, 46, 50 (2023). (DOI: 10.1140/epje/s10189-023-00308-4) (abstract)
Molecular dynamics simulation of a new inhomogeneous concentration distribution model based on frictional behavior of FeNiCrCoCu high- entropy alloy, JZ Qiu and ZH Xu and JR Song and CX Hu and LL Miao and XD He, MATERIALS TODAY COMMUNICATIONS, 35, 106337 (2023). (DOI: 10.1016/j.mtcomm.2023.106337) (abstract)
Anti-sintering behavior and combustion process of aluminum nano particles coated with PTFE: A molecular dynamics study, JP Liu and HR Zhang and QL Yan, DEFENCE TECHNOLOGY, 24, 46-57 (2023). (DOI: 10.1016/j.dt.2022.03.010) (abstract)
Molecular Dynamics Simulation of Single Crystal Ni3Al Alloy During Laser Shock Peening, YZ Sun and HZ Zheng and YX Geng and GF Li and YX Xiao, RARE METAL MATERIALS AND ENGINEERING, 52, 2118-2125 (2023). (abstract)
Investigation of Kinetics of Formation of Methane plus Propane Hydrates by Molecular Dynamics Method in the Presence of Hydrate Seed and Sea Salt, RK Zhdanov and KV Gets and YY Bozhko and OO Subboting and VR Belosludov, JOURNAL OF ENGINEERING THERMOPHYSICS, 32, 312-320 (2023). (DOI: 10.1134/S181023282302008X) (abstract)
Molecular Dynamics Approach to Processes in Bulk Au Materials, VC Long and DN Trong, ACTA PHYSICA POLONICA A, 143, S191-S199 (2023). (DOI: 10.12693/APhysPolA.143.S191) (abstract)
Facile mechanochemical cycloreversion of polymer cross-linkers enhances tear resistance, S Wang and YX Hu and TB Kouznetsova and L Sapir and D Chen and A Herzog-Arbeitman and JA Johnson and M Rubinstein and SL Craig, SCIENCE, 380, 1248-1252 (2023). (DOI: 10.1126/science.adg3229) (abstract)
Correlated missing linker defects increase thermal conductivity in metal-organic framework UiO-66, M Islamov and P Boone and H Babaei and AJH McGaughey and CE Wilmer, CHEMICAL SCIENCE, 14, 6592-6600 (2023). (DOI: 10.1039/d2sc06120a) (abstract)
Theoretical assessments of Pd-PdO phase transformation and its impacts on H2O2 synthesis and decomposition pathways, M Vyas and F Fajardo-Rojas and DA Gómez-Gualdrón and S Kwon, CATALYSIS SCIENCE & TECHNOLOGY, 13, 3828-3848 (2023). (DOI: 10.1039/d3cy00404j) (abstract)
Ultrahigh-Density Double-Atom Catalyst with Spin Moment as an Activity Descriptor for the Oxygen-Reduction Reaction, P Lv and WJ Lv and DH Wu and G Tang and XW Yan and ZS Lu and DW Ma, PHYSICAL REVIEW APPLIED, 19, 054094 (2023). (DOI: 10.1103/PhysRevApplied.19.054094) (abstract)
Unwrapping NPT Simulations to Calculate Diffusion Coefficients, JT Bullerjahn and S von Bülow and M Heidari and J Hénin and G Hummer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 3406-3417 (2023). (DOI: 10.1021/acs.jctc.3c00308) (abstract)
A hybrid CFD-RMD multiscale coupling framework for interfacial heat and mass simulation under hyperthermal ablative conditions, ZF Ye and J Zhao and BJ Zhu and Z Jing and XC Sun and C Stemmer and NA Adams and DS Wen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 213, 124341 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124341) (abstract)
Molecular-scale insight into improved waterproofing of cement paste by protective epoxy resins nano-coating, XD Zhu and A Zaoui and W Sekkal, POWDER TECHNOLOGY, 426, 118679 (2023). (DOI: 10.1016/j.powtec.2023.118679) (abstract)
First-principles and reactive molecular dynamics study of the elastic properties of pentahexoctite-based nanotubes, WHS Brandao and JM De Sousa and AL Aguiar and DS Galvao and LA Ribeiro and AF Fonseca, MECHANICS OF MATERIALS, 183, 104694 (2023). (DOI: 10.1016/j.mechmat.2023.104694) (abstract)
Interactions between displacement cascades and grain boundaries in NiFe single-phase concentrated solid solution alloys, J Li and XH Yang and P Wang and Q Qian, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 541, 322-332 (2023). (DOI: 10.1016/j.nimb.2023.05.070) (abstract)
Effects of lattice and mass mismatch on primary radiation damage in W-Ta and W-Mo binary alloys, GY Wei and J Byggmästar and JZ Cui and K Nordlund and JL Ren and F Djurabekova, JOURNAL OF NUCLEAR MATERIALS, 583, 154534 (2023). (DOI: 10.1016/j.jnucmat.2023.154534) (abstract)
Dynamics of Associative Polymers with High Density of Reversible Bonds, SF Nian and S Patil and ST Zhang and M Kim and Q Chen and M Zhernenkov and T Ge and SW Cheng and LH Cai, PHYSICAL REVIEW LETTERS, 130, 228101 (2023). (DOI: 10.1103/PhysRevLett.130.228101) (abstract)
Graphene foam membranes with tunable pore size for next-generation reverse osmosis water desalination, DT Ho and TPN Nguyen and A Jangir and U Schwingenschlögl, NANOSCALE HORIZONS, 8, 1082-1089 (2023). (DOI: 10.1039/d2nh00475e) (abstract)
Cobalt diffusion during the initial stage of CVD diamond growth on cemented carbide - A molecular dynamics and experimental study, Y Qiao and SY Nie and WH Li and EZ Liu and XC Wang, APPLIED SURFACE SCIENCE, 633, 157589 (2023). (DOI: 10.1016/j.apsusc.2023.157589) (abstract)
Multi-scale investigation of short-range order and dislocation glide in MoNbTi and TaNbTi multi-principal element alloys, H Zheng and LTW Fey and XG Li and YJ Hu and L Qi and C Chen and SZ Xu and IJ Beyerlein and SP Ong, NPJ COMPUTATIONAL MATERIALS, 9, 89 (2023). (DOI: 10.1038/s41524-023-01046-z) (abstract)
Molecular Dynamics Simulation of Pore-Size Effects on Gas Adsorption Kinetics in Zeolites, JA Greathouse and MJ Paul and GP Xu and MD Powell, CLAYS AND CLAY MINERALS, 71, 54-73 (2023). (DOI: 10.1007/s42860-023-00231-x) (abstract)
Electron transparent nanotubes reveal crystallization pathways in confinement, JM Galloway and ZP Aslam and SR Yeandel and A Kulak and MA Ilett and YY Kim and A Bejarano-Villafuerte and B Pokroy and RM Drummond-Brydson and CL Freeman and JH Harding and N Kapur and FC Meldrum, CHEMICAL SCIENCE, 14, 6705-6715 (2023). (DOI: 10.1039/d3sc00869j) (abstract)
MB-pol(2023): Sub-chemical Accuracy for Water Simulations from the Gas to the Liquid Phase, XY Zhu and M Riera and EF Bull-Vulpe and F Paesani, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 3551-3566 (2023). (DOI: 10.1021/acs.jctc.3c00326) (abstract)
Understanding the Correlation Between Structure and Entangled Photon Pair Properties with Metal-Organic Frameworks, S Raj and RA Fritz and F Herrera and YJ Colón, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 10987-10996 (2023). (DOI: 10.1021/acs.jpcc.3c00355) (abstract)
Atomistic modeling of surface nucleation in anorthite-based glasses, E Maeda and RS Welch and CJ Wilkinson and JC Mauro, JOURNAL OF NON- CRYSTALLINE SOLIDS, 615, 122411 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122411) (abstract)
Physical characteristics of nickel thin-films and nickel thin-film foams as Li-air batteries anode and cathode current collectors, S Rezaee and H Araghi and H Noshad and Z Zabihi, JOURNAL OF MOLECULAR LIQUIDS, 383, 122171 (2023). (DOI: 10.1016/j.molliq.2023.122171) (abstract)
Experimental and simulative insight into graphite-coated Ti substrate with high physicochemical stability, WS Yang and Y Gao and Q Xie and TH Gao and YC Liang and Q Chen and Z Tian and YJ Ruan, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 9240-9248 (2023). (DOI: 10.1016/j.jmrt.2023.05.168) (abstract)
Phonon instability of a multi-principal element alloy, XS Wang and YJ Wang, PHYSICAL REVIEW B, 107, 184116 (2023). (DOI: 10.1103/PhysRevB.107.184116) (abstract)
Enhancing the stability of the ω phase of zirconium alloys via local interlayer twists, HJ Li and L Zhao and HX Zong and XD Ding and T Lookman and J Sun and GJ Ackland, PHYSICAL REVIEW B, 107, 184117 (2023). (DOI: 10.1103/PhysRevB.107.184117) (abstract)
Yielding under compression and the polyamorphic transition in silicon, J Griesser and G Moras and L Pastewka, PHYSICAL REVIEW MATERIALS, 7, 055601 (2023). (DOI: 10.1103/PhysRevMaterials.7.055601) (abstract)
Revealing the Effects of Strain and Alloying on Primary Irradiation Defects Evolution in Tantalum Through Atomistic Simulations, MB Salman and M Park and MJ Banisalman, METALS AND MATERIALS INTERNATIONAL, 29, 3618-3629 (2023). (DOI: 10.1007/s12540-023-01459-x) (abstract)
Investigating structure and dynamics of unentangled poly(dimethyl-co-diphenyl)siloxane via molecular dynamics simulation, WK Xian and JL He and A Maiti and AP Saab and Y Li, SOFT MATTER, 19, 4265-4276 (2023). (DOI: 10.1039/d3sm00509g) (abstract)
Janus Ligand-Tethered Nanoparticles at Liquid-Liquid Interfaces, M Borówko and T Staszewski and J Tomasik, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 5150-5161 (2023). (DOI: 10.1021/acs.jpcb.3c01943) (abstract)
Composition Design and Tensile Properties of Additive Manufactured Low Density Hf-Nb-Ta-Ti-Zr High Entropy Alloys Based on Atomic Simulations, ZH Liang and YM Wu and Y Miao and W Pan and YZ Zhang, MATERIALS, 16, 4039 (2023). (DOI: 10.3390/ma16114039) (abstract)
Effect of aluminum nanoparticle size on phase transitions: a molecular dynamics study, ID Arellano-Ramírez and EAH Ladino and E Restrepo- Parra, INDIAN JOURNAL OF PHYSICS, 97, 4247-4252 (2023). (DOI: 10.1007/s12648-023-02759-z) (abstract)
Wettability of Tetrahexcarbon: MD, DFT, and AIMD Approaches, MT Rad and M Foroutan, LANGMUIR, 39, 8279-8296 (2023). (DOI: 10.1021/acs.langmuir.3c00750) (abstract)
Atomic strain and catalytic properties of formate oxidation and dehydrogenation in AgPd nanoalloys, T Jin and LF Guo and Q Tang and JP Wang and BW Pan and Z Li and CY Wang and S Shan and FY Chen, NANOSCALE, 15, 11131-11140 (2023). (DOI: 10.1039/d3nr01221b) (abstract)
Shape optimization of a meniscus-adherent nanotip, SH Tian and XD Chen and QZ Yuan, NANOSCALE, 15, 11099-11106 (2023). (DOI: 10.1039/d3nr00857f) (abstract)
Molecular mechanics and failure mechanisms in B. mori Silk Fibroin-hydroxyapatite composite interfaces: Effect of crystal thickness and surface characteristics, M Patel and DK Dubey and SP Singh, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 143, 105910 (2023). (DOI: 10.1016/j.jmbbm.2023.105910) (abstract)
Molecular dynamics simulations of flavour molecules in Scotch whisky, EE Shuttleworth and RFG Apóstolo and PJ Camp and JM Conner and B Harrison and F Jack and J Clark-Nicolas, JOURNAL OF MOLECULAR LIQUIDS, 383, 122152 (2023). (DOI: 10.1016/j.molliq.2023.122152) (abstract)
Atomistic analyses of fracture in α, β and lamellar α - β Ti single crystals, S Rawat and A Alankar, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 177, 105313 (2023). (DOI: 10.1016/j.jmps.2023.105313) (abstract)
Strain-induced anisotropic ion migration in single-crystal cesium lead halide perovskites, AA Cheenady and K Rajan, JOURNAL OF APPLIED PHYSICS, 133, 205105 (2023). (DOI: 10.1063/5.0150020) (abstract)
A fully quantum-mechanical treatment for kaolinite, S Shepherd and GA Tribello and DM Wilkins, JOURNAL OF CHEMICAL PHYSICS, 158, 204704 (2023). (DOI: 10.1063/5.0152361) (abstract)
Molecular dynamics of interfacial crystallization of dodecane on hydroxylated silica surface impacted by H2O and CO2, C Chen and J Xia and Q Martinez and X Jiang and H Bahai, JOURNAL OF CHEMICAL PHYSICS, 158, 204708 (2023). (DOI: 10.1063/5.0145211) (abstract)
Finite-size excess-entropy scaling for simple liquids, M Sevilla and A Banerjee and R Cortes-Huerto, JOURNAL OF CHEMICAL PHYSICS, 158, 204502 (2023). (DOI: 10.1063/5.0142912) (abstract)
Accurate prediction of heat conductivity of water by a neuroevolution potential, K Xu and YC Hao and T Liang and PH Ying and JB Xu and JY Wu and ZY Fan, JOURNAL OF CHEMICAL PHYSICS, 158, 204114 (2023). (DOI: 10.1063/5.0147039) (abstract)
The kinetics of the ice-water interface from ab initio machine learning simulations, PM de Hijes and S Romano and A Gorfer and C Dellago, JOURNAL OF CHEMICAL PHYSICS, 158, 204706 (2023). (DOI: 10.1063/5.0151011) (abstract)
Universality in conformations and transverse fluctuations of a semi- flexible polymer in a crowded environment, J Bair and S Seth and A Bhattacharya, JOURNAL OF CHEMICAL PHYSICS, 158, 204902 (2023). (DOI: 10.1063/5.0143814) (abstract)
An accurate interatomic potential for the TiAlNb ternary alloy developed by deep neural network learning method, JJ Lu and JK Wang and KW Wan and Y Chen and H Wang and XH Shi, JOURNAL OF CHEMICAL PHYSICS, 158, 204702 (2023). (DOI: 10.1063/5.0147720) (abstract)
An interpretable deep learning approach for designing nanoporous silicon nitride membranes with tunable mechanical properties, AK Shargh and N Abdolrahim, NPJ COMPUTATIONAL MATERIALS, 9, 82 (2023). (DOI: 10.1038/s41524-023-01037-0) (abstract)
Enabling selective zinc-ion intercalation by a eutectic electrolyte for practical anodeless zinc batteries, C Li and R Kingsbury and AS Thind and A Shyamsunder and TT Fister and RF Klie and KA Persson and LF Nazar, NATURE COMMUNICATIONS, 14, 3067 (2023). (DOI: 10.1038/s41467-023-38460-2) (abstract)
Incoherent nonadiabatic to coherent adiabatic transition of electron transfer in colloidal quantum dot molecules, BK Hou and M Thoss and U Banin and E Rabani, NATURE COMMUNICATIONS, 14, 3073 (2023). (DOI: 10.1038/s41467-023-38470-0) (abstract)
DDP-functionalized UiO-67 nanoparticles as lubricating oil additives for friction and wear reduction, JX Liu and HW Luo and Y Qian and FF Li and W Wu and XB Yi and JQ Shi and YL Tian and SM Zhang, TRIBOLOGY INTERNATIONAL, 186, 108627 (2023). (DOI: 10.1016/j.triboint.2023.108627) (abstract)
A better prediction of the contact angle for nanodroplets on chemically patterned surfaces by considering varied contact line width, YS Wen and YS Liu and Z Yuan, SURFACES AND INTERFACES, 39, 102931 (2023). (DOI: 10.1016/j.surfin.2023.102931) (abstract)
Layer structure and intermolecular vibrations of water confined within graphite nanoslits, YW Kuo and CW Wang and PH Tang and TM Wu, CHEMICAL PHYSICS LETTERS, 825, 140612 (2023). (DOI: 10.1016/j.cplett.2023.140612) (abstract)
Tailoring mechanical properties of MXenes by composition ratio control of surface terminations: Reactive molecular dynamics simulation, YI Jhon and JH Lee, COMPUTATIONAL MATERIALS SCIENCE, 227, 112268 (2023). (DOI: 10.1016/j.commatsci.2023.112268) (abstract)
Designing architected materials for mechanical compression via simulation, deep learning, and experimentation, AJ Lew and K Jin and MJ Buehler, NPJ COMPUTATIONAL MATERIALS, 9, 80 (2023). (DOI: 10.1038/s41524-023-01036-1) (abstract)
Origin of Ultralow Thermal Conductivity in Metal Halide Perovskites, S Thakur and A Giri, ACS APPLIED MATERIALS & INTERFACES, 15, 26755-26765 (2023). (DOI: 10.1021/acsami.3c03499) (abstract)
Grain-size effects of TiC on mechanical properties in diamond/TiC combinations: A molecular dynamics exploration, JH Zhou and WJ Chen and XS Shi and CY Lu and HX Li and WJ Zheng and YH Ma and ZL Gao and JG Yang and YM He, DIAMOND AND RELATED MATERIALS, 136, 110051 (2023). (DOI: 10.1016/j.diamond.2023.110051) (abstract)
Unveiling deformation twin nucleation and growth mechanisms in BCC transition metals and alloys, JW Xiao and LY Zhu and R Wang and C Deng and ZX Wu and YT Zhu, MATERIALS TODAY, 65, 90-99 (2023). (DOI: 10.1016/j.mattod.2023.03.028) (abstract)
Microstructure and defect evolution in oxygen ion-irradiated pure nickel-Insights from experimental probes and molecular dynamics simulations, U Saha and A Dutta and C Konkati and S Chakraborty and S Dey and A Chauhan and S Srivastava and N Gayathri and P Mukherjee, MATERIALS CHEMISTRY AND PHYSICS, 305, 127916 (2023). (DOI: 10.1016/j.matchemphys.2023.127916) (abstract)
Reactive Force Field Molecular Dynamics Study of the Effects of Gaseous Species on the Composition and Crystallinity of Silicon-Germanium Thin Films, N Uene and T Mabuchi and M Zaitsu and S Yasuhara and T Tokumasu, CRYSTAL GROWTH & DESIGN, 23, 4990-5000 (2023). (DOI: 10.1021/acs.cgd.3c00240) (abstract)
Atomistic simulation of local chemical order in NbTiZrMoV high entropy alloy based on a newly-developed interatomic potential, XB Duan and JY Guo and LQ Chen and ZP Zhang and XS Huang and LH Liu and B Shan, COMPUTATIONAL MATERIALS SCIENCE, 227, 112269 (2023). (DOI: 10.1016/j.commatsci.2023.112269) (abstract)
Modeling Carbon Nanotube Entanglement Load Transfer: Implications for Lightweight Aerospace Structures, BD Jensen and JW Kim and G Sauti and KE Wise and JM Gardner and JG Smith and RA Wincheski and RJ Cano and EJ Siochi, ACS APPLIED NANO MATERIALS, 6, 9558-9568 (2023). (DOI: 10.1021/acsanm.3c01255) (abstract)
Efficient numerical and ANN models for optimization of filler gradation of particulate-filled composites, XQ Fu and YH Mao and N Wang and G Li and R Sun and JB Lu, POWDER TECHNOLOGY, 426, 118669 (2023). (DOI: 10.1016/j.powtec.2023.118669) (abstract)
A comprehensive diffusion-induced stress coupled multiscale modeling and analysis in hard-carbon electrodes of Li-ion batteries, PP Kumar and A Agrawal and D Nayak and K Biswas and S Ghosh and TK Kundu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 20462-20472 (2023). (DOI: 10.1039/d3cp01967e) (abstract)
Short-range ordering alters the dislocation nucleation and propagation in refractory high-entropy alloys, S Chen and ZH Aitken and S Pattamatta and ZX Wu and ZG Yu and DJ Srolovitz and PK Liaw and YW Zhang, MATERIALS TODAY, 65, 14-25 (2023). (DOI: 10.1016/j.mattod.2023.03.009) (abstract)
Insights into the solubility of H2 in various polyethylene matrices at high pressure: A coarse-grained MC/MD study, JW Zhao and XF Li and XG Wang and Q Zhang and QQ Yang and H Yin and SJ Zhang and CJ Wu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 19619-19632 (2023). (DOI: 10.1016/j.ijhydene.2023.02.026) (abstract)
Molecular dynamics study of primary damage in the near-surface region in nickel, M Fullarton and G Nandipati and DJ Senor and AM Casella and R Devanathan, JOURNAL OF NUCLEAR MATERIALS, 583, 154514 (2023). (DOI: 10.1016/j.jnucmat.2023.154514) (abstract)
Characterization and Simulation of Nanoscale Catastrophic Failure of Metal/Ceramic Interfaces, XQ Fu and LH Liang and YG Wei, ACS OMEGA, 8, 20313-20322 (2023). (DOI: 10.1021/acsomega.2c07953) (abstract)
Mechanism of structural colors in binary mixtures of nanoparticle-based supraballs, CM Heil and A Patil and B Vanthournout and S Singla and M Bleuel and JJ Song and ZY Hu and NC Gianneschi and MD Shawkey and SK Sinha and A Jayaraman and A Dhinojwala, SCIENCE ADVANCES, 9, eadf2859 (2023). (DOI: 10.1126/sciadv.adf2859) (abstract)
Electrons Surf Phason Waves in Moire Bilayers, I Maity and AA Mostofi and J Lischner, NANO LETTERS, 23, 4870-4875 (2023). (DOI: 10.1021/acs.nanolett.3c00490) (abstract)
Molecular Dynamics Simulation of Solution Strengthening of Si and Cu Atoms in Aluminum Alloy, SN Kong and JY Li and Z Zhang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 260 (2023). (DOI: 10.1002/pssb.202300108) (abstract)
Nanostars planarity modulates the rheology of DNA hydrogels, YAG Fosado, SOFT MATTER, 19, 4820-4828 (2023). (DOI: 10.1039/d2sm00221c) (abstract)
Neural-Network Potential Simulation of Defect Formation Induced by Knock-On Irradiation Damage in GaN, CZ Song and LL Jiang and YN Wu and SY Chen, ADVANCED ELECTRONIC MATERIALS, 9 (2023). (DOI: 10.1002/aelm.202300158) (abstract)
Fabricating strong and tough aramid fibers by small addition of carbon nanotubes, JJ Luo and YY Wen and XZ Jia and XD Lei and ZF Gao and MQ Jian and ZH Xiao and LY Li and JW Zhang and T Li and HL Dong and XQ Wu and EL Gao and K Jiao and J Zhang, NATURE COMMUNICATIONS, 14, 3019 (2023). (DOI: 10.1038/s41467-023-38701-4) (abstract)
Compact A15 Frank-Kasper nano-phases at the origin of dislocation loops in face-centred cubic metals, AM Goryaeva and C Domain and A Chartier and A Dezaphie and TD Swinburne and K Ma and M Loyer-Prost and J Creuze and MC Marinica, NATURE COMMUNICATIONS, 14, 3003 (2023). (DOI: 10.1038/s41467-023-38729-6) (abstract)
The Effect of Oxygen Vacancies on the Diffusion Characteristics of Zn(II) Ions in the Perovskite SrTiO3 Layer: A Computational Study, YN Ahn, MATERIALS, 16, 3957 (2023). (DOI: 10.3390/ma16113957) (abstract)
Effect of composition and temperature on microstructure and thermophysical properties of LiCl-CaCl2 molten salt based on machine learning potentials, Y Xie and M Bu and Y Zhang and GM Lu, JOURNAL OF MOLECULAR LIQUIDS, 383, 122112 (2023). (DOI: 10.1016/j.molliq.2023.122112) (abstract)
Carbon honeycomb structure with high axial thermal transport and strong robustness, WJ Ren and S Lu and CQ Yu and J He and J Chen, RARE METALS, 42, 2679-2687 (2023). (DOI: 10.1007/s12598-023-02314-z) (abstract)
Role of Mutual Diffusion in the Dissolution Behavior of One Primary Bulk Gas Nanobubble in Liquid: A Molecular Dynamics Study, YH Li and LW Zhang and BL Wang, LANGMUIR, 39, 7684-7693 (2023). (DOI: 10.1021/acs.langmuir.3c00484) (abstract)
Molecular dynamics simulation of dislocation network formation and tensile properties of graphene/TiAl-layered composites, TH Gao and H He and YT Liu and ZT Bian and Q Chen and Q Xie and YC Liang and QQ Xiao, SURFACES AND INTERFACES, 39, 102983 (2023). (DOI: 10.1016/j.surfin.2023.102983) (abstract)
Scaling Perspective on Dynamics of Nanoparticles in Polymers: Length- and Time-Scale Dependent Nanoparticle-Polymer Coupling, T Ge, MACROMOLECULES, 56, 3809-3837 (2023). (DOI: 10.1021/acs.macromol.3c00260) (abstract)
Configuration defects-induced energy loss of a self-shrinking nanonetwork under cyclic biaxial stretching-shrinking, ZX Zhang and K Cai and L Wang, COMPUTATIONAL MATERIALS SCIENCE, 227, 112280 (2023). (DOI: 10.1016/j.commatsci.2023.112280) (abstract)
A combined experimental and molecular dynamic studies of curing of shape memory lignin-liquid crystalline elastomeric composites, P Prathumrat and M Nikzad and Z Shireen and E Hajizadeh and I Sbarski, COMPOSITES SCIENCE AND TECHNOLOGY, 240, 110099 (2023). (DOI: 10.1016/j.compscitech.2023.110099) (abstract)
Flexible solar cells based on foldable silicon wafers with blunted edges, WZ Liu and YJ Liu and ZQ Yang and CQ Xu and XD Li and SL Huang and JH Shi and JL Du and AJ Han and YH Yang and GN Xu and J Yu and JJ Ling and J Peng and LP Yu and B Ding and Y Gao and K Jiang and ZF Li and YC Yang and ZJ Li and SH Lan and HX Fu and B Fan and YY Fu and W He and FR Li and X Song and YN Zhou and Q Shi and GY Wang and L Guo and JX Kang and XB Yang and DD Li and ZC Wang and J Li and S Thoroddsen and R Cai and FH Wei and GQ Xing and Y Xie and XC Liu and LP Zhang and FY Meng and ZF Di and ZX Liu, NATURE, 617, 717-+ (2023). (DOI: 10.1038/s41586-023-05921-z) (abstract)
A molecular investigation on the mechanism of co-pyrolysis of ammonia and biodiesel surrogates, ZH Xing and C Chen and X Jiang, ENERGY CONVERSION AND MANAGEMENT, 289, 117164 (2023). (DOI: 10.1016/j.enconman.2023.117164) (abstract)
mdapy: A flexible and efficient analysis software for molecular dynamics simulations, YC Wu and JL Shao, COMPUTER PHYSICS COMMUNICATIONS, 290, 108764 (2023). (DOI: 10.1016/j.cpc.2023.108764) (abstract)
Probing neck growth mechanisms and tensile properties of sintered multi-nanoparticle Al-Cu systems via MD simulation, A Abedini and A Malti and A Kardani and A Montazeri, ADVANCED POWDER TECHNOLOGY, 34, 104084 (2023). (DOI: 10.1016/j.apt.2023.104084) (abstract)
The strong hardening effect of Re segregation on edge dislocation lines in W, MI Pascuet and JR Fernández and N Castin and G Bonny, COMPUTATIONAL MATERIALS SCIENCE, 227, 112267 (2023). (DOI: 10.1016/j.commatsci.2023.112267) (abstract)
Local structural power exponent as an indicator of elastic heterogeneity in glasses, XR Wei and WH Wang and PF Guan, PHYSICAL REVIEW B, 107, 174207 (2023). (DOI: 10.1103/PhysRevB.107.174207) (abstract)
Study of wetting promotion mechanism of Sn/Cu interface assisted by ultrasonic vibration from molecular dynamics simulation and experiments, WS Bian and XG Chen and WB Guo and HT Xue and CX Chen and C Fan and AH Li and YR Hu, MATERIALS TODAY COMMUNICATIONS, 35, 106285 (2023). (DOI: 10.1016/j.mtcomm.2023.106285) (abstract)
Effect of surface wettability on specific heat capacity of nano- confined liquid, AKMM Morshed and P Das and ZAR Bhuiyan, JOURNAL OF MOLECULAR LIQUIDS, 383, 122115 (2023). (DOI: 10.1016/j.molliq.2023.122115) (abstract)
Solid-liquid phase transition inside van der Waals nanobubbles: an atomistic perspective, M Korneva and P Zhilyaev, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 18788-18796 (2023). (DOI: 10.1039/d3cp01285a) (abstract)
Molecular dynamics study on the adsorption of radioactive ions by geopolymers, YM Tu and TF Wang and RJ Wen and J Cao and MX Fang and C Wang and G Sas and L Elfgren, ADVANCES IN CEMENT RESEARCH (2023). (DOI: 10.1680/jadcr.22.00085) (abstract)
Molecular dynamics study on the transport of water molecules and chloride ions in graphene oxide-modified cement composites, Y Chen and WJ Zhang and LL Zhen and GH Li, COMPOSITE INTERFACES, 30, 1343-1361 (2023). (DOI: 10.1080/09276440.2023.2215627) (abstract)
Unraveling the Atomic-scale Mechanism of Phase Transformations and Structural Evolutions during (de)Lithiation in Si Anodes, FJ Fu and XX Wang and LF Zhang and JH Chen and B Xu and CY Ouyang and SZ Xu and FZ Dai and E Weinan, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202303936) (abstract)
Design single-stranded DNA aptamer of cluster of differentiation 47 protein by stochastic tunnelling-basin hopping-discrete molecular dynamics method, HW Yang and SP Ju and YT Hsieh and YC Yang, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023). (DOI: 10.1080/07391102.2023.2217511) (abstract)
Structure formation by electrostatic interactions in strongly coupled medium, M Yadav and P Deshwal and S Maity and A Das, PHYSICAL REVIEW E, 107, 055214 (2023). (DOI: 10.1103/PhysRevE.107.055214) (abstract)
Nuclear spin relaxation in aqueous paramagnetic ion solutions, DA Faux and Ö Istók and AA Rahaman and PJ McDonald and E McKiernan and DF Brougham, PHYSICAL REVIEW E, 107, 054605 (2023). (DOI: 10.1103/PhysRevE.107.054605) (abstract)
Atomistic Simulation of Physical Vapor Deposition of Optical Thin Films, FV Grigoriev and VB Sulimov, NANOMATERIALS, 13, 1717 (2023). (DOI: 10.3390/nano13111717) (abstract)
Lithium crystallization at solid interfaces, MH Yang and YS Liu and YF Mo, NATURE COMMUNICATIONS, 14, 2986 (2023). (DOI: 10.1038/s41467-023-38757-2) (abstract)
Atomistic simulation study of the structure, segregation and stability of grain boundaries in the U-Zr metallic fuel, IC Njifon and E Torres, JOURNAL OF NUCLEAR MATERIALS, 583, 154505 (2023). (DOI: 10.1016/j.jnucmat.2023.154505) (abstract)
MultiSOM: Multi-layer Self Organizing Maps for local structure identification in crystalline structures, F Aquistapace and N Amigo and JF Troncoso and O Deluigi and EM Bringa, COMPUTATIONAL MATERIALS SCIENCE, 227, 112263 (2023). (DOI: 10.1016/j.commatsci.2023.112263) (abstract)
Temperature dependence of mechanical properties and defect formation mechanisms in 3C-SiC: A molecular dynamics study, K Nishimura and K Saitoh, COMPUTATIONAL MATERIALS SCIENCE, 227, 112281 (2023). (DOI: 10.1016/j.commatsci.2023.112281) (abstract)
DNA Nanopore-Tethered Gold Needle Electrodes for Channel Current Recording, S Ikarashi and H Akai and H Koiwa and Y Izawa and J Takahashi and T Mabuchi and K Shoji, ACS NANO, 17, 10598-10607 (2023). (DOI: 10.1021/acsnano.3c01565) (abstract)
Development of a Reactive Force Field for Simulating Photoinitiated Acrylate Polymerization, YH Huang and JJ Karnes and M Shusteff and R Faller, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 5094-5101 (2023). (DOI: 10.1021/acs.jpcb.2c09117) (abstract)
Deep insights into interaction behaviour and material removal of β-SiC wafer in nanoscale polishing, TT Do and TH Fang, TRIBOLOGY INTERNATIONAL, 186, 108639 (2023). (DOI: 10.1016/j.triboint.2023.108639) (abstract)
A multiscale framework for atomistic-continuum transition in nano- powder compaction process using a cap plasticity model, AR Khoei and H Mofatteh and AR Sameti, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 255, 108482 (2023). (DOI: 10.1016/j.ijmecsci.2023.108482) (abstract)
Coalescence of Sessile Polymer Droplets: A Molecular Dynamics Study, S Arbabi and PE Theodorakis, MACROMOLECULAR THEORY AND SIMULATIONS, 32 (2023). (DOI: 10.1002/mats.202300017) (abstract)
Crystallographic-orientation-dependent unconventional twinning pathway at the crack tip of body-centered cubic tantalum, GB Wei and HX Xie and GH Lu, PHILOSOPHICAL MAGAZINE, 103, 1442-1452 (2023). (DOI: 10.1080/14786435.2023.2215549) (abstract)
Thermal conductivity tensor of β-HMX as a function of pressure and temperature from equilibrium molecular dynamics simulations, A Pereverzev and T Sewell, PROPELLANTS EXPLOSIVES PYROTECHNICS, 48 (2023). (DOI: 10.1002/prep.202200345) (abstract)
Model for Humidity-Mediated Diffusion on Aluminum Surfaces and Its Role in Accelerating Atmospheric Aluminum Corrosion, JA Scher and SE Weitzner and Y Hao and TW Heo and ST Castonguay and S Aubry and SA Carroll and MP Kroonblawd, ACS APPLIED MATERIALS & INTERFACES, 15, 28716-28730 (2023). (DOI: 10.1021/acsami.3c02327) (abstract)
Water Adsorption on Kaolinite Basal and Edge Surfaces, HH Zhang and J Wu and C Zhang and Y Dong, LANGMUIR, 39, 7539-7547 (2023). (DOI: 10.1021/acs.langmuir.2c03282) (abstract)
Code modernization strategies for short-range non-bonded molecular dynamics simulations, J Vance and ZH Xu and N Tretyakov and T Stuehn and M Rampp and S Eibl and C Junghans and A Brinkmann, COMPUTER PHYSICS COMMUNICATIONS, 290, 108760 (2023). (DOI: 10.1016/j.cpc.2023.108760) (abstract)
Multi-scale simulation study on the evolution of stress waves and dislocations in Ti alloy during laser shock peening processing, C Gu and MH Su and ZH Tian and JH Zhao and YJ Wang, OPTICS AND LASER TECHNOLOGY, 165, 109629 (2023). (DOI: 10.1016/j.optlastec.2023.109629) (abstract)
Deciphering the Anomalous Acidic Tendency of Terminal Water at Rutile(110)-Water Interfaces, YB Zhuang and J Cheng, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 10532-10540 (2023). (DOI: 10.1021/acs.jpcc.3c01870) (abstract)
Asphaltene aggregation under the influence of structural features and interaction energies: Combination of quantum mechanical and molecular dynamics approaches, MV Dastjerdi and H Sayahi and A Koochaki and Z Jamshidi, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 671, 131660 (2023). (DOI: 10.1016/j.colsurfa.2023.131660) (abstract)
Could an amorphous binder Co phase improve the mechanical properties of WC-Co? A study of molecular dynamics simulation, DM Peng and N Jin and EG Leng and Y Liu and JW Ye and PT Li, RSC ADVANCES, 13, 15737-15746 (2023). (DOI: 10.1039/d3ra01484c) (abstract)
Solid solution softening in single crystalline metal nanowires studied by atomistic simulations, ZY Zhang and C Deng, PHYSICAL REVIEW MATERIALS, 7, 053611 (2023). (DOI: 10.1103/PhysRevMaterials.7.053611) (abstract)
Globular Proteins and Where to Find Them within a Polymer Brush-A Case Study, AA Galata and M Kröger, POLYMERS, 15, 2407 (2023). (DOI: 10.3390/polym15102407) (abstract)
The Interaction between Mg17Al12 Precipitate and {10-12} Twin in Mg-Al Alloy: A Molecular Dynamics Simulation Study, CL Xu and L Yuan and HD Fan, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2023). (DOI: 10.1007/s11665-023-08314-5) (abstract)
Molecular dynamics simulation on phase transition behaviors of R410A liquid film over solid copper surface, XW Lin and XG Zhu and ZF Zhou and H Zhu and NY Ben and XD Wang and WW Xu, JOURNAL OF MOLECULAR LIQUIDS, 383, 122044 (2023). (DOI: 10.1016/j.molliq.2023.122044) (abstract)
Molecular dynamics studies of sluggish grain boundary diffusion in equiatomic FeNiCrCoCu high-entropy alloy, A Seoane and D Farkas and XM Bai, JOURNAL OF MATERIALS SCIENCE, 58, 8845-8861 (2023). (DOI: 10.1007/s10853-023-08568-3) (abstract)
Nano-level insights on the interfacial wettability of graphene oxide- coated carbon fiber/epoxy composite, MH Zhang and B Liu and YH Luan and HLZ Zhou and ZG Huang and LY Gong and XQ Peng and HM Zhou, JOURNAL OF MATERIALS SCIENCE, 58, 8815-8832 (2023). (DOI: 10.1007/s10853-023-08589-y) (abstract)
Machine learning quantum-chemical bond scission in thermosets under extreme deformation, Z Yu and NE Jackson, APPLIED PHYSICS LETTERS, 122, 211906 (2023). (DOI: 10.1063/5.0150085) (abstract)
The Local Electronic Structure of Supercritical CO2 from X-ray Raman Spectroscopy and Atomistic-Scale Modeling, P Muhunthan and OP Mellone and T Kroll and D Sokaras and M Ihme, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 4955-4961 (2023). (DOI: 10.1021/acs.jpclett.3c00668) (abstract)
Importance of surface morphology on secondary electron emission: a case study of Cu covered with carbon, carbon pairs, or graphitic-like layers, L Diaz and A Karkash and S Alsharari and RP Joshi and E Schamiloglu and M Sanati, SCIENTIFIC REPORTS, 13, 8260 (2023). (DOI: 10.1038/s41598-023-34721-8) (abstract)
Data-driven prediction of complex crystal structures of dense lithium, XY Wang and ZY Wang and PY Gao and CQ Zhang and J Lv and H Wang and HF Liu and YC Wang and YM Ma, NATURE COMMUNICATIONS, 14, 2924 (2023). (DOI: 10.1038/s41467-023-38650-y) (abstract)
Robust microscale structural superlubricity between graphite and nanostructured surface, XY Huang and TF Li and J Wang and K Xia and ZP Tan and DL Peng and XJ Xiang and B Liu and M Ma and QS Zheng, NATURE COMMUNICATIONS, 14, 2931 (2023). (DOI: 10.1038/s41467-023-38680-6) (abstract)
Decoding the phonon transport of structural lubrication at silicon/silicon interface, Y Dong and YS Ding and ZY Rui and FM Lian and Y Tao and WB Hui and R Fu, NANOTECHNOLOGY, 34, 215704 (2023). (DOI: 10.1088/1361-6528/acbe48) (abstract)
Micron-Thick Interlocked Carbon Nanotube Films with Excellent Impact Resistance via Micro-Ballistic Impact, KL Xiao and PF Zhang and DM Hu and CG Huang and XQ Wu, SMALL, 19 (2023). (DOI: 10.1002/smll.202302403) (abstract)
High energy vibrational excitations of nitromethane in liquid water, AJ Romero and C Calero and EL Sibert and R Rey, JOURNAL OF CHEMICAL PHYSICS, 158, 194501 (2023). (DOI: 10.1063/5.0147459) (abstract)
Diffusion of knots in nanochannel-confined DNA molecules, RF Mao and KD Dorfman, JOURNAL OF CHEMICAL PHYSICS, 158, 194901 (2023). (DOI: 10.1063/5.0151025) (abstract)
On the equivalence of the hybrid particle-field and Gaussian core models, M Ledum and S Sen and SL Bore and M Cascella, JOURNAL OF CHEMICAL PHYSICS, 158, 194902 (2023). (DOI: 10.1063/5.0145142) (abstract)
Further cautionary tales on thermostatting in molecular dynamics: Energy equipartitioning and non-equilibrium processes in gas-phase simulations, R Halonen and I Neefjes and B Reischl, JOURNAL OF CHEMICAL PHYSICS, 158, 194301 (2023). (DOI: 10.1063/5.0148013) (abstract)
Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fields, CMS Alvares and G Maurin and R Semino, JOURNAL OF CHEMICAL PHYSICS, 158, 194107 (2023). (DOI: 10.1063/5.0145924) (abstract)
Grain boundary serration tuning and its effect on hot workability of a wrought superalloy, TW Chen and PT Wang and YC Kang and BC Wu and NT Tsou and U Glatzel and S Gorsse and AC Yeh, JOURNAL OF ALLOYS AND COMPOUNDS, 960, 170620 (2023). (DOI: 10.1016/j.jallcom.2023.170620) (abstract)
Reactive molecular dynamics simulations of lysozyme desorption under Ar cluster impact, S Bertolini and A Delcorte, APPLIED SURFACE SCIENCE, 631, 157487 (2023). (DOI: 10.1016/j.apsusc.2023.157487) (abstract)
Rapid boiling of ultra-thin liquid argon film on patterned wettability surface with nanostructure: A molecular dynamics investigation, ZY Liu and ZY Liu and RK Liu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 192, 108424 (2023). (DOI: 10.1016/j.ijthermalsci.2023.108424) (abstract)
The morphology of dryout nanofluid droplet and underlying mechanisms based on coarse-grained molecular dynamic simulations, X Jin and RJ Wang and LZ Huang and C Shao, JOURNAL OF MOLECULAR LIQUIDS, 383, 122064 (2023). (DOI: 10.1016/j.molliq.2023.122064) (abstract)
Developing a variable charge potential for Hf/Nb/Ta/Ti/Zr/O system via machine learning global optimization, YH Wu and WS Yu and SP Shen, MATERIALS & DESIGN, 230, 111999 (2023). (DOI: 10.1016/j.matdes.2023.111999) (abstract)
Uncovering stress fields and defects distributions in graphene using deep neural networks, MAN Dewapriya and RKND Rajapakse and WPS Dias, INTERNATIONAL JOURNAL OF FRACTURE, 242, 107-127 (2023). (DOI: 10.1007/s10704-023-00704-z) (abstract)
Generalizability of functional forms for interatomic potential models discovered by symbolic regression, A Hernandez and T Mueller, PHYSICAL REVIEW MATERIALS, 7, 053804 (2023). (DOI: 10.1103/PhysRevMaterials.7.053804) (abstract)
Atomistic investigation on radiation-induced segregation in W-Re alloy under cumulative flux irradiation: A hybrid simulation with MD and VC- SGC-MC, ML Zhang and Y Huang and ZX Liu and JY Sun and F Gao and HB Zhou and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 583, 154520 (2023). (DOI: 10.1016/j.jnucmat.2023.154520) (abstract)
Structuring thermal transport in pristine graphene with h-BN nanorings, D Tan and M Willatzen and J Christensen, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 180, 111414 (2023). (DOI: 10.1016/j.jpcs.2023.111414) (abstract)
Uniaxial deformation of nanowires in 16 refractory multi-principal element alloys, SZ Xu and A Al Mamun and S Mu and YQ Su, JOURNAL OF ALLOYS AND COMPOUNDS, 959, 170556 (2023). (DOI: 10.1016/j.jallcom.2023.170556) (abstract)
Mechanism of CO2 enhanced oil recovery in kerogen pores and CO2 sequestration in shale: A molecular dynamics simulation study, HG Sui and FY Zhang and L Zhang and ZQ Wang and SL Yuan and DS Wang and YD Wang, FUEL, 349, 128692 (2023). (DOI: 10.1016/j.fuel.2023.128692) (abstract)
Atomistic simulation for initiation of crystal slip deformation from surface of nanoscale copper single-crystal nanowires, E Kawai and A Kubo and Y Umeno, COMPUTATIONAL MATERIALS SCIENCE, 226, 112246 (2023). (DOI: 10.1016/j.commatsci.2023.112246) (abstract)
Pursuing colloidal diamonds, L Baran and D Tarasewicz and DM Kaminski and W Rzysko, NANOSCALE, 15, 10623-10633 (2023). (DOI: 10.1039/d3nr01771k) (abstract)
Engineering twin boundaries for enhancing strength and ductility of thermoelectric semiconductor PbTe, M Huang and PC Zhai and SI Morozov and WA Goddard and GD Li and QJ Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 959, 170429 (2023). (DOI: 10.1016/j.jallcom.2023.170429) (abstract)
Molecular dynamics simulation of twin nucleation and growth in Ni-based superalloys, VV Borovikov and MI Mendelev and TM Smith and JW Lawson, INTERNATIONAL JOURNAL OF PLASTICITY, 166, 103645 (2023). (DOI: 10.1016/j.ijplas.2023.103645) (abstract)
The size effect on filling and phase change behavior of paraffin within carbon nanotube, SY Wu and XY Ma and DQ Peng, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 212, 124266 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124266) (abstract)
Atomistic simulations of defect accumulation and evolution in heavily irradiated titanium for nuclear-powered spacecraft, H Huang and XT Yuan and LJR Ma and JW Lin and GP Zhang and B Cai, NUCLEAR ENGINEERING AND TECHNOLOGY, 55, 2298-2304 (2023). (DOI: 10.1016/j.net.2023.02.033) (abstract)
Molecular Dynamics Investigation of the Pressure Dependence of Glass Formation in a Charged Polymer Melt, ZY Yang and XL Xu and JF Douglas and WS Xu, MACROMOLECULES, 56, 4049-4064 (2023). (DOI: 10.1021/acs.macromol.3c00317) (abstract)
Metal-Organic Frameworks for Water Harvesting: Machine Learning-Based Prediction and Rapid Screening, ZM Zhang and HJ Tang and M Wang and B Lyu and ZY Jiang and JW Jiang, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 11, 8148-8160 (2023). (DOI: 10.1021/acssuschemeng.3c01233) (abstract)
Molecular dynamics simulation of the nano-cutting mechanism of a high- phosphorus NiP coating, H Li and XQ Peng and CL Guan and H Hu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 8109-8120 (2023). (DOI: 10.1016/j.jmrt.2023.04.257) (abstract)
Effect of indenter radius on mechanical properties of B3-GaN in nanoindentation based on molecular dynamics, YL Li and XJ Yang and JY Deng and NJ Peng, MATERIALS TODAY COMMUNICATIONS, 35, 106134 (2023). (DOI: 10.1016/j.mtcomm.2023.106134) (abstract)
Influence of spin-orbit coupling on the gamma-ray induced attenuation in high-OH silica fibers, CN Singh and XY Liu and BP Uberuaga and SJ Tobin, MATERIALS TODAY COMMUNICATIONS, 35, 106085 (2023). (DOI: 10.1016/j.mtcomm.2023.106085) (abstract)
Dielectric response and polarization mechanism of alkali silicate glasses in gigahertz to terahertz frequency range, K Kanehara and S Urata and S Yasuhara and T Tsurumi and T Hoshina, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 5341-5350 (2023). (DOI: 10.1111/jace.19189) (abstract)
Extreme phonon anharmonicity underpins superionic diffusion and ultralow thermal conductivity in argyrodite Ag8SnSe6, QY Ren and MK Gupta and M Jin and JX Ding and JT Wu and ZW Chen and SQ Lin and O Fabelo and JA Rodríguez- Velamazán and M Kofu and K Nakajima and M Wolf and FF Zhu and JL Wang and ZX Cheng and GH Wang and X Tong and YZ Pei and O Delaire and J Ma, NATURE MATERIALS, 22, 999-+ (2023). (DOI: 10.1038/s41563-023-01560-x) (abstract)
Competition between Hydration Shell and Ordered Water Chain Induces Thickness-Dependent Desalination Performance in Carbon Nanotube Membrane, SY Liu and LY Wang and J Xia and RJ Wang and C Tang and CY Wang, MEMBRANES, 13, 525 (2023). (DOI: 10.3390/membranes13050525) (abstract)
Sustainability-driven atomistic model for exploring the mechanical properties of low carbon limestone calcined clay cement (LC3), B Yin and G Li and Y Zhang and KM Liew, JOURNAL OF CLEANER PRODUCTION, 412, 137394 (2023). (DOI: 10.1016/j.jclepro.2023.137394) (abstract)
Atomic insight into the combustion behavior of aluminum nanoparticles under mixed atmosphere of H2O, CO2 and O2, ZM Fan and WC Zhang and Y Shu and PJ Liu and AM Pang and W Ao, ACTA ASTRONAUTICA, 210, 151-161 (2023). (DOI: 10.1016/j.actaastro.2023.05.024) (abstract)
Simulations on the oxidation of Al-Mg alloy nanoparticles using the ReaxFF reactive force field, L Song and TC Zhang and Y Zhang and BC Chen and M Wu and SQ Zhou and Z Mei, MATERIALS TODAY COMMUNICATIONS, 35, 106180 (2023). (DOI: 10.1016/j.mtcomm.2023.106180) (abstract)
Deformation and failure processes of Na-montmorillonite under uniaxial compressive strain condition via molecular dynamic method, DB Li and GZ Li and ZT Bai and ZF Han and W Lu, MATERIALS TODAY COMMUNICATIONS, 35, 106132 (2023). (DOI: 10.1016/j.mtcomm.2023.106132) (abstract)
Mechanical behavior of monolayer MoS2 films with arrayed dislocation defects, PS Zhao and J Wang and ZQ Wang and M Nie, RESULTS IN PHYSICS, 49, 106514 (2023). (DOI: 10.1016/j.rinp.2023.106514) (abstract)
RETRACTION: Ordered self-assembly of DNA-modified nanoparticles in salt solutions (Retraction of Vol 382, Pg 607, 1996), QY Yu and JW Chen and DJ Shi and MQ Chen, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 671, 131669 (2023). (DOI: 10.1016/j.colsurfa.2023.131669) (abstract)
Tuning the lattice thermal conductivity of Sb2Te3 by Cr doping: a deep potential molecular dynamics study, P Zhang and WK Liao and ZY Zhu and M Qin and ZH Zhang and D Jin and Y Liu and ZY Wang and ZH Lu and R Xiong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 15422-15432 (2023). (DOI: 10.1039/d3cp00999h) (abstract)
Anisotropic rheology and friction of suspended graphene, A Mescola and A Silva and A Khosravi and A Vanossi and E Tosatti and S Valeri and G Paolicelli, PHYSICAL REVIEW MATERIALS, 7, 054007 (2023). (DOI: 10.1103/PhysRevMaterials.7.054007) (abstract)
Asymmetry in core structure and mobility of basal dislocations in a Ti3SiC2 MAX phase: An atomistic study with machine-learned force fields, R Hossain and H Kimizuka and S Ogata, PHYSICAL REVIEW MATERIALS, 7, 053608 (2023). (DOI: 10.1103/PhysRevMaterials.7.053608) (abstract)
Evolution of shear amorphization in superhard cubic silicon carbide, B Jeong and YD Shen and XD Wang and Q An and KM Reddy, SCRIPTA MATERIALIA, 234, 115561 (2023). (DOI: 10.1016/j.scriptamat.2023.115561) (abstract)
Investigating the thermal behavior of aluminum-oxygen mixture in the presence of Cu walls by molecular dynamics simulation, HH Cheng and MM Razzaghi and E Akhondi, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 153, 146-151 (2023). (DOI: 10.1016/j.enganabound.2023.05.021) (abstract)
Degradation of fiber/matrix interface under various environmental and loading conditions: Insights from molecular simulations, RD Wu and XQ Wang and DY Zhao and JA Hou and C Wu and D Lau and LH Tam, CONSTRUCTION AND BUILDING MATERIALS, 390, 131101 (2023). (DOI: 10.1016/j.conbuildmat.2023.131101) (abstract)
Electric field-facilitated dehumidification of natural gas through nanochannels, YX Xu and YS Yan and SL Liu and JB Xu and C Yang, CHEMICAL ENGINEERING SCIENCE, 277, 118867 (2023). (DOI: 10.1016/j.ces.2023.118867) (abstract)
Adsorption behavior of long-chain perfluoroalkyl substances on hydrophobic surface: A combined molecular characterization and simulation study, TM Mohona and ZJ Ye and N Dai and PC Nalam, WATER RESEARCH, 239, 120074 (2023). (DOI: 10.1016/j.watres.2023.120074) (abstract)
The nature of dynamic local order in CH3NH3PbI3 and CH3NH3PbBr3, NJ Weadock and TC Hemamala and JA Vigil and A Gold-Parker and IC Smith and B Ahammed and MJ Krogstad and F Ye and D Voneshen and PM Gehring and AM Rappe and HG Steinrück and E Ertekin and HI Karunadasa and D Reznik and MF Toney, JOULE, 7 (2023). (DOI: 10.1016/j.joule.2023.03.017) (abstract)
Horizontally Asymmetric Nanochannels of Graphene Oxide Membranes for Efficient Osmotic Energy Harvesting, KR Bang and C Kwon and H Lee and S Kim and ES Cho, ACS NANO, 17, 10000-10009 (2023). (DOI: 10.1021/acsnano.2c11975) (abstract)
First-Principles-Based Machine Learning Models for Phase Behavior and Transport Properties of CO2, R Mathur and MC Muniz and SW Yue and R Car and AZ Panagiotopoulos, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4562-4569 (2023). (DOI: 10.1021/acs.jpcb.3c00610) (abstract)
An experimental and computational design low-modulus (HfNbTa)1-xTix multiprinciple elemental alloys with super formability for biomedical applications, ZP Sun and K Xiong and CC Jin and SM Zhang and L Guo and HJ Wu and JJ He and L Wu and KC Wang and YW Wang and Y Mao, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 876, 145137 (2023). (DOI: 10.1016/j.msea.2023.145137) (abstract)
Time-Dependent Material Properties of Aging Biomolecular Condensates from Different Viscoelasticity Measurements in Molecular Dynamics Simulations, AR Tejedor and R Collepardo-Guevara and J Ramírez and JR Espínosa, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4441-4459 (2023). (DOI: 10.1021/acs.jpcb.3c01292) (abstract)
Miscibility and exchange chemical potential of ring polymers in symmetric ring-ring blends, T Ohkuma and K Hagita and T Murashima and T Deguchi, SOFT MATTER, 19, 3818-3827 (2023). (DOI: 10.1039/d3sm00108c) (abstract)
Nano-Biotechnology and Challenges of Drug Delivery System in Cancer Treatment Pathway: Review Article, E Asadipour and M Asgari and P Mousavi and T Piri-Gharaghie and G Ghajari and A Mirzaie, CHEMISTRY & BIODIVERSITY, 20 (2023). (DOI: 10.1002/cbdv.202201072) (abstract)
Scratching a soft layer above a hard substrate, IA Alhafez and M Kopnarski and HM Urbassek, PHILOSOPHICAL MAGAZINE, 103, 1411-1422 (2023). (DOI: 10.1080/14786435.2023.2212983) (abstract)
Insights into the carbonization mechanism of PAN-derived carbon precursor fibers and establishment of a kinetics-driven accelerated reaction template for atomistic simulation, PC Shi and YD Zhu and HB Xu and C Yan and D Liu and LY Yue and G Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 13946-13965 (2023). (DOI: 10.1039/d2cp05196f) (abstract)
Quadruple H-Bonding and Polyrotaxanes Dual Cross-linking Supramolecular Elastomer for High Toughness and Self-healing Conductors, Q Jin and RC Du and H Tang and Y Zhao and WS Peng and YY Li and J Zhang and TS Zhu and XX Huang and DS Kong and YC He and TW Bao and DS Kong and XL Wang and R Wang and QH Zhang and XD Jia, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 62 (2023). (DOI: 10.1002/anie.202305282) (abstract)
Ring structural transitions in strongly coupled dusty plasmas, V Dharodi and E Kostadinova, PHYSICAL REVIEW E, 107, 055208 (2023). (DOI: 10.1103/PhysRevE.107.055208) (abstract)
Effect of texture on 4H-SiC substrate surface on film growth: A molecular dynamics study, LH Xue and G Feng and G Wu and B Gao and R Li and S Liu, VACUUM, 214, 112180 (2023). (DOI: 10.1016/j.vacuum.2023.112180) (abstract)
Fatigue tolerance of nanostructured Cu/interlayer bilayers: Tuned by heterogeneous interface, Y Xia and ZC Xie and JD Zuo and K Wu and XH Yao and G Liu and J Sun, SCRIPTA MATERIALIA, 234, 115563 (2023). (DOI: 10.1016/j.scriptamat.2023.115563) (abstract)
Short- and medium-range structure synergistically control fracture toughness of densified aluminoborate glasses, EJ Pedersen and T To and SS Sorensen and R Christensen and JFS Christensen and LR Jensen and M Bockowski and OV Magdysyuk and M Diaz-Lopez and YZ Yue and MM Smedskjaer, PHYSICAL REVIEW MATERIALS, 7, 053607 (2023). (DOI: 10.1103/PhysRevMaterials.7.053607) (abstract)
Temperature-dependent anomalous viscosity of aqueous solutions of imidazolium-based ionic liquids, D Kaushik and P Hitaishi and A Kumar and D Sen and SM Kamil and SK Ghosh, SOFT MATTER, 19, 5674-5683 (2023). (DOI: 10.1039/d3sm00333g) (abstract)
Single-shot forward and inverse hierarchical architected materials design for nonlinear mechanical properties using an Attention-Diffusion model, AJ Lew and MJ Buehler, MATERIALS TODAY, 64, 10-20 (2023). (DOI: 10.1016/j.mattod.2023.03.007) (abstract)
Cylindrical droplet of aqueous ionic liquids on smooth and pillared graphite surface: A molecular dynamics study, D Chakraborty and S Bhattacharjee and S Khan, CHEMICAL ENGINEERING SCIENCE, 277, 118812 (2023). (DOI: 10.1016/j.ces.2023.118812) (abstract)
Shear viscosity coefficient of dilute gases via the ANC2s interaction potential, JA Moreno-Razo and J Munguía-Valadez and EJ Sambriski and J López-Lemus and B Ibarra-Tandi, JOURNAL OF MOLECULAR LIQUIDS, 383, 122012 (2023). (DOI: 10.1016/j.molliq.2023.122012) (abstract)
Can homogeneous nucleation resolve the inner core nucleation paradox?, AJ Wilson and D Alfè and AM Walker and CJ Davies, EARTH AND PLANETARY SCIENCE LETTERS, 614, 118176 (2023). (DOI: 10.1016/j.epsl.2023.118176) (abstract)
Thermal Conductivity Enhancement of Graphene/Epoxy Nanocomposites by Reducing Interfacial Thermal Resistance, BC Wang and W Shao and Q Cao and Z Cui, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 10282-10290 (2023). (DOI: 10.1021/acs.jpcc.3c00764) (abstract)
Effect of Intragranular Solute Atom Segregation on the Mechanical Properties of the Ni-Co Alloy, XF Lu and X Yang and W Zhang and X Guo and JQ Ren and HT Xue and FL Tang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9717-9724 (2023). (DOI: 10.1021/acs.jpcc.3c01720) (abstract)
Machine Learning Predictions of Simulated Self-Diffusion Coefficients for Bulk and Confined Pure Liquids, CJ Leverant and JA Greathouse and JA Harvey and TM Alam, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 3054-3062 (2023). (DOI: 10.1021/acs.jctc.2c01040) (abstract)
Prediction of Adsorption and Diffusion of Shale Gas in Composite Pores Consisting of Kaolinite and Kerogen using Molecular Simulation, N Dawass and M Vasileiadis and LD Peristeras and KD Papavasileiou and IG Economou, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9452-9462 (2023). (DOI: 10.1021/acs.jpcc.3c00499) (abstract)
Subclass Effects on Self-Association and Viscosity of Monoclonal Antibodies at High Concentrations, AA Chowdhury and N Manohar and MA Witek and MA Woldeyes and R Majumdar and KK Qian and WD Kimball and SF Xu and A Lanzaro and TM Truskett and KP Johnston, MOLECULAR PHARMACEUTICS, 20, 2991-3008 (2023). (DOI: 10.1021/acs.molpharmaceut.3c00023) (abstract)
Molecular Dynamics Simulation of the Influence of External Electric Fields on the Glass Transition Temperature of the Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide, FC Esteva and Y Zhang and Y Colón and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4623-4632 (2023). (DOI: 10.1021/acs.jpcb.3c00936) (abstract)
Elastemp-A workflow to compute the quasi-harmonic temperature dependent elastic constants of materials, K Balasubramanian and S Manna and SKRS Sankaranarayanan, COMPUTATIONAL MATERIALS SCIENCE, 226, 112223 (2023). (DOI: 10.1016/j.commatsci.2023.112223) (abstract)
Using Raman Spectroscopy and Molecular Dynamics to Study Conformation Changes of Sodium Lauryl Ether Sulfate Molecules, RL Hendrikse and AE Bayly and PK Jimack and XJ Lai, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4676-4686 (2023). (DOI: 10.1021/acs.jpcb.3c02022) (abstract)
Thermal transport in kinked nanowires through simulation, AN Robillard and GW Gibson and R Meyer, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 14, 586-602 (2023). (DOI: 10.3762/bjnano.14.49) (abstract)
Thermal Expansion and Thermal Conductivity of Ni/Graphene Composite: Molecular Dynamics Simulation, RT Murzaev and KA Krylova and JA Baimova, MATERIALS, 16, 3747 (2023). (DOI: 10.3390/ma16103747) (abstract)
Anomalous elasticity and emergent dipole screening in three-dimensional amorphous solids, H Charan and M Moshe and I Procaccia, PHYSICAL REVIEW E, 107, 055005 (2023). (DOI: 10.1103/PhysRevE.107.055005) (abstract)
Crystal structure prediction of quasi-two-dimensional lead halide perovskites, J Ovcar and L Grisanti and B Mladineo and AB Djurisic and J Popovic and I Loncaric, PHYSICAL REVIEW B, 107, 174109 (2023). (DOI: 10.1103/PhysRevB.107.174109) (abstract)
Conductive heat transfer through nanoconfined argon gas: From continuum to free-molecular regime, R Rabani and S Merabia and A Pishevar, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 192, 108391 (2023). (DOI: 10.1016/j.ijthermalsci.2023.108391) (abstract)
On/off switchable interfacial thermal resistance in graphene/fullerene/graphene heterostructures, YX Xue and HS Park and JW Jiang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 212, 124222 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124222) (abstract)
The deep-learning-based evolutionary framework trained by high- throughput molecular dynamics simulations for composite microstructure design, SH Chen and N Xu, COMPOSITE STRUCTURES, 318, 117118 (2023). (DOI: 10.1016/j.compstruct.2023.117118) (abstract)
Effects of neutron irradiation on densities and elastic properties of aggregate-forming minerals in concrete, WP Zhang and H Liu and Y Zhou and KX Liao and Y Huang, NUCLEAR ENGINEERING AND TECHNOLOGY, 55, 2147-2157 (2023). (DOI: 10.1016/j.net.2023.03.021) (abstract)
Predicting evaporation/condensation mass fluxes using a chemical kinetics framework: Pseudo-chemical potential as the activation energy, ZY Song and YS Zhou and LQ Ai and M Chen and M Ma, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 212, 124244 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124244) (abstract)
Colloidal gelation with non-sticky particles, YJ Jiang and R Seto, NATURE COMMUNICATIONS, 14, 2773 (2023). (DOI: 10.1038/s41467-023-38461-1) (abstract)
Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole, MA Codescu and T Kunze and M Weiss and M Brehm and O Kornilov and D Sebastiani and ETJ Nibbering, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 4775-4785 (2023). (DOI: 10.1021/acs.jpclett.3c00595) (abstract)
Characterizing Structure-Dependent TiS2/Water Interfaces Using Deep-Neural-Network-Assisted Molecular Dynamics, LS Li and MFC Andrade and R Car and A Selloni and EA Carter, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9750-9758 (2023). (DOI: 10.1021/acs.jpcc.2c08581) (abstract)
Power Dependence of the Magnetic Field Effect on Triplet Fusion: A Quantitative Model, R Forecast and EM Gholizadeh and SKK Prasad and S Blacket and PC Tapping and DR McCamey and MJY Tayebjee and DM Huang and JH Cole and TW Schmidt, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 4742-4747 (2023). (DOI: 10.1021/acs.jpclett.3c00919) (abstract)
Molecular Dynamics Simulation of Acetylene Pyrolysis into Fullerenes, ZY Liu and LH Gan, ACTA CHIMICA SINICA, 81, 502-510 (2023). (DOI: 10.6023/A23020026) (abstract)
Fast generation of reliable primary radiation damage of BCC tungsten by sampling molecular dynamics databases, CG Zhang and QR Zheng and YG Li and LM Wei and F Cheng and Z Zeng, NUCLEAR MATERIALS AND ENERGY, 35, 101443 (2023). (DOI: 10.1016/j.nme.2023.101443) (abstract)
Effects of different concentrations of methanol on the decomposition of methane hydrate: insights from molecular dynamics simulations, ZL Liu and D Shi and YX Hei and XL Sun and JQ Chen and QC Lv and X Li and XA Hou and YF Xiao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 7283-7290 (2023). (DOI: 10.1016/j.jmrt.2023.05.045) (abstract)
Development of thermodynamically consistent machine-learning equations of state: Application to the Mie fluid, G Chaparro and EA Müller, JOURNAL OF CHEMICAL PHYSICS, 158, 184505 (2023). (DOI: 10.1063/5.0146634) (abstract)
A Deep Potential model for liquid-vapor equilibrium and cavitation rates of water, I Sanchez-Burgos and MC Muniz and JR Espinosa and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 158, 184504 (2023). (DOI: 10.1063/5.0144500) (abstract)
Lightweight and effective tensor sensitivity for atomistic neural networks, M Chigaev and JS Smith and S Anaya and B Nebgen and M Bettencourt and K Barros and N Lubbers, JOURNAL OF CHEMICAL PHYSICS, 158, 184108 (2023). (DOI: 10.1063/5.0142127) (abstract)
Thermal dissipation induced by fast-moving edge dislocations, QL Xiong and T Shimada and T Kitamura, JOURNAL OF APPLIED PHYSICS, 133, 185902 (2023). (DOI: 10.1063/5.0144016) (abstract)
Dynamic surface stress field of the pure liquid-vapor interface subjected to the cyclic loads, ZY Yu and ST Lv and X Zhang and HT Liang and W Xie and Y Yang, JOURNAL OF CHEMICAL PHYSICS, 158, 184701 (2023). (DOI: 10.1063/5.0147044) (abstract)
Anomalous Diffusion of Polyelectrolyte Segments on Supported Charged Lipid Bilayers, S Yu and JQ Zhao and RZ Chu and X Li and GG Wu and XL Meng, ENTROPY, 25, 796 (2023). (DOI: 10.3390/e25050796) (abstract)
Intercalated water-induced hysteretic friction behavior of graphene, h-BN, and MoS2, CC Xu and ZJ Ye and P Egberts, APPLIED SURFACE SCIENCE, 630, 157442 (2023). (DOI: 10.1016/j.apsusc.2023.157442) (abstract)
Mesoscale simulation investigation of droplet impacting behaviors on cylindrical surfaces, CX Xie and J Shi and Y Luo and GW Chu and H Li, CHEMICAL ENGINEERING SCIENCE, 277, 118848 (2023). (DOI: 10.1016/j.ces.2023.118848) (abstract)
Complex phase transitions and phase engineering in the aqueous solution of an isopolyoxometalate cluster, ZD Wang and S Liang and YQ Yang and ZN Liu and XZ Duan and XP Li and TB Liu and HY Zang, NATURE COMMUNICATIONS, 14, 2767 (2023). (DOI: 10.1038/s41467-023-38455-z) (abstract)
Disclose effect and mechanism of external electric field on RP-1 fuel pyrolysis, WJ Zhou and JY Tan and CW Wu and XD Zhao and WX Zhou and L Yang and ZJ Jia, FUEL, 349, 128567 (2023). (DOI: 10.1016/j.fuel.2023.128567) (abstract)
Transition in helium bubble strengthening of copper from quasi-static to dynamic deformation, CR Lear and MR Chancey and R Flanagan and JG Gigax and MT Hoang and DR Jones and H Kim and DT Martinez and BM Morrow and N Mathew and Y Wang and N Li and JR Payton and MB Prime and SJ Fensin, ACTA MATERIALIA, 254, 118987 (2023). (DOI: 10.1016/j.actamat.2023.118987) (abstract)
Understanding the role of surface mechanical properties in SiC surface machining, YH Huang and YQ Zhou and JM Li and FL Zhu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 163, 107594 (2023). (DOI: 10.1016/j.mssp.2023.107594) (abstract)
Atomistic simulation of tribology behaviors of Ti-based FeCoNiTi high entropy alloy coating during nanoscratching, JQ Ren and W Li and Q Wang and R Yang and Q Gao and JC Li and HT Xue and XF Lu and FL Tang, VACUUM, 213, 112124 (2023). (DOI: 10.1016/j.vacuum.2023.112124) (abstract)
Structural Signatures of Ultrastability in a Deposited Glassformer, F Leoni and F Martelli and CP Royall and J Russo, PHYSICAL REVIEW LETTERS, 130, 198201 (2023). (DOI: 10.1103/PhysRevLett.130.198201) (abstract)
Synergism Effect between Nanofibrillation and Interface Tuning on the Stiffness-Toughness Balance of Rubber-Toughened Polymer Nanocomposites: A Multiscale Analysis, M Zeidi and CB Park and CI Kim, ACS APPLIED MATERIALS & INTERFACES, 15, 24948-24967 (2023). (DOI: 10.1021/acsami.3c04017) (abstract)
Influence of Pore Surface Structure and Contents on Shock-Induced Collapse and Energy Localization, BW Hamilton and TC Germann, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9887-9895 (2023). (DOI: 10.1021/acs.jpcc.3c01556) (abstract)
Unveiling the mechanisms of motion of synchro-Shockley dislocations in Laves phases, ZC Xie and D Chauraud and A Atila and E Bitzek and S Korte-Kerzel and J Guenole, PHYSICAL REVIEW MATERIALS, 7, 053605 (2023). (DOI: 10.1103/PhysRevMaterials.7.053605) (abstract)
Molecular dynamics study of the effect of rolling process on subsurface strengthening of nickel-based superalloy GH4169 plastic deformation, F Yu and JC Li, MATERIALS TODAY COMMUNICATIONS, 35, 106187 (2023). (DOI: 10.1016/j.mtcomm.2023.106187) (abstract)
Physics-separating artificial neural networks for predicting sputtering and thin film deposition of AlN in Ar/N2 discharges on experimental timescales, T Gergs and T Mussenbrock and J Trieschmann, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 194001 (2023). (DOI: 10.1088/1361-6463/acc07e) (abstract)
Theoretical study of the void collapse and shear band formation mechanism for β-HMX, Y Long and J Chen, PROPELLANTS EXPLOSIVES PYROTECHNICS, 48 (2023). (DOI: 10.1002/prep.202200326) (abstract)
Modeling the high-pressure solid and liquid phases of tin from deep potentials with ab initio accuracy, T Chen and FB Yuan and JC Liu and HY Geng and LF Zhang and H Wang and MH Chen, PHYSICAL REVIEW MATERIALS, 7, 053603 (2023). (DOI: 10.1103/PhysRevMaterials.7.053603) (abstract)
Effects of lattice distortion and chemical short-range ordering on the incipient behavior of Ti-based multi-principal element alloys: MD simulations and DFT calculations, XK Zhang and J Yan and YH Chen and R Kevorkyants and TQ Wen and X Sun and ALC Hu and J Huang, INTERNATIONAL JOURNAL OF PLASTICITY, 166, 103643 (2023). (DOI: 10.1016/j.ijplas.2023.103643) (abstract)
Extra-ductile and strong tin bronze alloy via high-density intragranular ultra-nano precipitation with minimal lattice misfit, KX Chen and JX Shen and ZX Li and XK Chen and KS Ming and YZ Zhu and XH Chen and TX Weng and ZD Wang, SCRIPTA MATERIALIA, 234, 115535 (2023). (DOI: 10.1016/j.scriptamat.2023.115535) (abstract)
Molecular insight into toughening induced by core-shell structure formation in starch-blended bioplastic composites, A Yamaguchi and S Arai and N Arai, CARBOHYDRATE POLYMERS, 315, 120974 (2023). (DOI: 10.1016/j.carbpol.2023.120974) (abstract)
Modeling and prediction of structural/thermophysical properties of sintered NiO/YSZ anode for SOFC by molecular dynamics method, X Zhao and LS Xiao and BW Pan and JL Yuan, JOURNAL OF ALLOYS AND COMPOUNDS, 958, 170502 (2023). (DOI: 10.1016/j.jallcom.2023.170502) (abstract)
Plastic behavior of a nanoporous high-entropy alloy under compression, O Deluigi and N Amingo and FJ Valencia and F Aquistapace and DR Tramontina and RI Gonzalez and EM Bringa, COMPUTATIONAL MATERIALS SCIENCE, 226, 112241 (2023). (DOI: 10.1016/j.commatsci.2023.112241) (abstract)
Thermomechanical Properties of Nontoxic Plasticizers for Polyvinyl Chloride Predicted from Molecular Dynamics Simulations, SS Jagarlapudi and HS Cross and T Das and WA Goddard, ACS APPLIED MATERIALS & INTERFACES, 15, 24858-24867 (2023). (DOI: 10.1021/acsami.3c02354) (abstract)
Intergranular Hotspots: A Molecular Dynamics Study on the Influence of Compressive and Shear Work, BW Hamilton and MP Kroonblawd and J Macatangay and HK Springer and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9858-9870 (2023). (DOI: 10.1021/acs.jpcc.3c01197) (abstract)
Irradiation performance of concentrated solid-solution alloys: Insight into defect behaviors, Y Zhao and YJ Li and F Yang and Z Xie and XY Wu and YX Wang, JOURNAL OF NUCLEAR MATERIALS, 583, 154510 (2023). (DOI: 10.1016/j.jnucmat.2023.154510) (abstract)
Twin thickness-dependent tensile deformation mechanism on strengthening-softening of Si nanowires, MM Yimer and DA Wubeshet and XG Qin, HELIYON, 9, e16039 (2023). (DOI: 10.1016/j.heliyon.2023.e16039) (abstract)
Consequences of solute partitioning on hardness in stabilized nanocrystalline alloys, I Bikmukhametov and A Gupta and TR Koenig and GJ Tucker and GB Thompson, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 875, 145113 (2023). (DOI: 10.1016/j.msea.2023.145113) (abstract)
The Colloidal Stability of Apolar Nanoparticles in Solvent Mixtures, MR Hasan and BJ Niebuur and M Siebrecht and B Kuttich and R Schweins and A Widmer-Cooper and T Kraus, ACS NANO, 17, 9302-9312 (2023). (DOI: 10.1021/acsnano.3c00812) (abstract)
Semiconductor Thermal and Electrical Properties Decoupled by Localized Phonon Resonances, BT Spann and JC Weber and MD Brubaker and TE Harvey and LA Yang and H Honarvar and CN Tsai and AC Treglia and M Lee and MI Hussein and KA Bertness, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202209779) (abstract)
Computation of Finite Temperature Mechanical Properties of Zeolitic Imidazolate Framework Glasses by Molecular Dynamics, N Castel and FX Coudert, CHEMISTRY OF MATERIALS, 35, 4038-4047 (2023). (DOI: 10.1021/acs.chemmater.3c00392) (abstract)
In Situ Lignin Modification Enabling Enhanced Interfibrillar Interactions in Lignocellulosic Nanomaterials toward Structural Applications, S Jiang and XY Liu and ZH Wang and L Zhou and ZQ Meng and XY Wang and GN Chen and SF Wang and Y Jiang, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 11, 7705-7718 (2023). (DOI: 10.1021/acssuschemeng.2c07748) (abstract)
Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials, AKA Kandy and K Rossi and A Raulin-Foissac and G Laurens and J Lam, PHYSICAL REVIEW B, 107, 174106 (2023). (DOI: 10.1103/PhysRevB.107.174106) (abstract)
Nanoscale friction and wear behavior of a CVD-grown aged WS2 monolayer: the role of wrinkles and surface chemistry, H Rai and D Thakur and A Gadal and ZJ Ye and V Balakrishnan and NN Gosvami, NANOSCALE, 15, 10079-10088 (2023). (DOI: 10.1039/d3nr01261a) (abstract)
Monoclinic-to-tetragonal transition in HfO2 induced by swift heavy ions: Effects of thermal spike and oxygen defects, ZH Zhao and LQ Yang and Y Feng and DM Min and PF Zhai and J Liu and ST Li, ACTA MATERIALIA, 254, 118992 (2023). (DOI: 10.1016/j.actamat.2023.118992) (abstract)
Critical contact angle for triggering dynamic Leidenfrost phenomenon at different surface wettability: A molecular dynamics study, XN Huang and LP Zhou and XZ Du, JOURNAL OF MOLECULAR LIQUIDS, 382, 121982 (2023). (DOI: 10.1016/j.molliq.2023.121982) (abstract)
Optimization of the wetting-drying characteristics of hydrophobic metal organic frameworks via crystallite size: The role of hydrogen bonding between intruded and bulk liquid, LJW Johnson and G Paulo and L Bartolomé and E Amayuelas and A Gubbiotti and D Mirani and A Le Donne and GA López and G Grancini and P Zajdel and S Meloni and A Giacomello and Y Grosu, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 645, 775-783 (2023). (DOI: 10.1016/j.jcis.2023.04.059) (abstract)
Imperfect bodies sink imperfectly when settling in granular matter, M Espinosa and L Martínez-Ortíz and L Alonso-Llanes and LA Rodriguez-de- Torner and O Chávez-Linares and E Altshuler, SCIENCE ADVANCES, 9, eadf6243 (2023). (DOI: 10.1126/sciadv.adf6243) (abstract)
Effect of interface structure and layer thickness on the mechanical properties and deformation behavior of Cu/Ag nanolaminates, YX Liang and AB Luo and LW Yang and JF Zhao and LB Wang and Q Wan, PHYSICA B-CONDENSED MATTER, 661, 414933 (2023). (DOI: 10.1016/j.physb.2023.414933) (abstract)
Water Diffusion in Carbon Nanotubes for Rigid and Flexible Models, BHS Mendonça and EE de Moraes and RJC Batista and AB de Oliveira and MC Barbosa and H Chacham, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9769-9778 (2023). (DOI: 10.1021/acs.jpcc.3c00490) (abstract)
Intrinsic Interface Adsorption Drives Selectivity in Atomically Smooth Nanofluidic Channels, P Helms and AR Poggioli and DT Limmer, NANO LETTERS, 23, 4226-4233 (2023). (DOI: 10.1021/acs.nanolett.3c00207) (abstract)
Are Coarse-Grained Structures as Good as Atomistic Ones for Calculating the Electronic Properties of Organic Semiconductors?, OM Roscioni and M Ricci and C Zannoni and G D'Avino, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9225-9235 (2023). (DOI: 10.1021/acs.jpcc.2c08862) (abstract)
Screening of Ionic Liquid-Based Electrolytes for Al Dual-Ion Batteries: Thermodynamic Cycle and Combined MD-DFT Approaches, SS Manna and B Pathak, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8913-8924 (2023). (DOI: 10.1021/acs.jpcc.3c00587) (abstract)
Multiscale Mechanics of Thermal Gradient Coupled Graphene Fracture: A Molecular Dynamics Study, HF Zhai and JJ Yeo, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 15 (2023). (DOI: 10.1142/S1758825123500448) (abstract)
Coacervation-Induced Remodeling of Nanovesicles, S Mondal and Q Cui, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 4532-4540 (2023). (DOI: 10.1021/acs.jpclett.3c00705) (abstract)
Compressive strain engineering of strong and sensitive pseudomagnetic fields in buckled graphene nanobubbles, XY Yuan and SZ Zhu, PHYSICAL REVIEW B, 107, 195417 (2023). (DOI: 10.1103/PhysRevB.107.195417) (abstract)
Reunderstanding aqueous Zn electrochemistry from interfacial specific adsorption of solvation structures, H Yang and D Chen and RZ Zhao and GY Li and H Xu and L Li and X Liu and GS Li and DL Chao and W Han, ENERGY & ENVIRONMENTAL SCIENCE, 16, 2910-2923 (2023). (DOI: 10.1039/d3ee00658a) (abstract)
Molecular Dynamics Simulations on Epoxy/Silica Interfaces Using Stable Atomic Models of Silica Surfaces, K Hagita and T Miyata and H Jinnai, LANGMUIR, 39, 7063-7078 (2023). (DOI: 10.1021/acs.langmuir.3c00306) (abstract)
Detection of Water Vapor by Chemiluminescence, T Shimada and H Nishimoto and H Hayakawa and H Ichikawa and Y Nakacho, CHEMOSENSORS, 11, 284 (2023). (DOI: 10.3390/chemosensors11050284) (abstract)
Strengthening and failure of iron-graphene composites: A molecular dynamics study, D Rapp and S Hocker and H Lipp and S Schmauder, COMPUTATIONAL MATERIALS SCIENCE, 226, 112247 (2023). (DOI: 10.1016/j.commatsci.2023.112247) (abstract)
Molecular Dynamics Study of Aluminum Bronze Nanograin Surfacing, AY Nikonov and DV Lychagin and AA Bibko and OS Novitskaya, RUSSIAN PHYSICS JOURNAL, 66, 43-49 (2023). (DOI: 10.1007/s11182-023-02903-6) (abstract)
Mechanism study on structural and mechanical properties of triblock copolymer hydrogels by coarse-grained molecular dynamics simulations, F Liu and D Wu and W Hong, JOURNAL OF MOLECULAR LIQUIDS, 382, 121910 (2023). (DOI: 10.1016/j.molliq.2023.121910) (abstract)
Tuning the potential drop at graphene/protic ionic liquid interface by molecular structure engineering, F Raffone and A Lamberti and G Cicero, ELECTROCHIMICA ACTA, 458, 142344 (2023). (DOI: 10.1016/j.electacta.2023.142344) (abstract)
Lattice Thermal Conductivity of Monolayer InSe Calculated by Machine Learning Potential, JS Han and QY Zeng and K Chen and XX Yu and JY Dai, NANOMATERIALS, 13, 1576 (2023). (DOI: 10.3390/nano13091576) (abstract)
Transferability of interatomic potentials for silicene, M Mazdziarz, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 14, 574-585 (2023). (DOI: 10.3762/bjnano.14.48) (abstract)
Study of the effect of phase state on the interfacial thermal conductance between PCMs and ceramic skeletons, T Zhang and FY Sun and LB Zheng and DZ Wang and YH Feng, COMPOSITE INTERFACES, 30, 1269-1287 (2023). (DOI: 10.1080/09276440.2023.2210878) (abstract)
Structure and Thermodynamics of Linear, Ring, and Catenane Polymers in Solutions and at Liquid-Liquid Interfaces, SA Shandiz and GM Leuty and H Guo and AH Mokarizadeh and JM Maia and M Tsige, LANGMUIR, 39, 7154-7166 (2023). (DOI: 10.1021/acs.langmuir.3c00589) (abstract)
Hierarchical triphase diffusion photoelectrodes for photoelectrochemical gas/liquid flow conversion, XY Meng and CT Zhu and X Wang and ZH Liu and MM Zhu and KB Yin and R Long and LN Gu and XX Shao and LT Sun and YM Sun and YQ Dai and YJ Xiong, NATURE COMMUNICATIONS, 14, 2643 (2023). (DOI: 10.1038/s41467-023-38138-9) (abstract)
Carbon vacancy-assisted stabilization of individual Cu5 clusters on graphene. Insights from ab initio molecular dynamics, LL Carroll and LV Moskaleva and MP de Lara-Castells, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 15729-15743 (2023). (DOI: 10.1039/d2cp05843j) (abstract)
Probing the molecular-level energy absorption mechanism and strategic sequencing of graphene/Al composite laminates under high-velocity ballistic impact of nano-projectiles, KK Gupta and T Mukhopadhyay and S Dey, APPLIED SURFACE SCIENCE, 629, 156502 (2023). (DOI: 10.1016/j.apsusc.2023.156502) (abstract)
Periodic surface structure of 4H-SiC by 46.9 nm laser, HJ An and JS Wang and HY Cui and FZ Fang, OPTICS EXPRESS, 31, 15438-15448 (2023). (DOI: 10.1364/OE.487761) (abstract)
Phosphorylation sites are evolutionary checkpoints against liquid-solid transition in protein condensates, S Ranganathan and P Dasmeh and S Furniss and E Shakhnovich, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2215828120 (2023). (DOI: 10.1073/pnas.2215828120) (abstract)
Molecular dynamics simulation of mechanical response of Cu50Zr50 metallic glass under double shock loading, JC Rong and PZ Zhu and YM Xu, JOURNAL OF APPLIED PHYSICS, 133, 175104 (2023). (DOI: 10.1063/5.0145229) (abstract)
Inferring electrospray emission characteristics from molecular dynamics and simulated retarding potential analysis, M Schroeder and X Gallud and E Petro and O Jia-Richards and PC Lozano, JOURNAL OF APPLIED PHYSICS, 133, 173303 (2023). (DOI: 10.1063/5.0146830) (abstract)
Sapphire crystal growth and solid-liquid interface structure: An investigation by molecular dynamic simulation and Czochralski growth, F Liu and KF Chen and C Peng and DF Xue, JOURNAL OF APPLIED PHYSICS, 133, 175301 (2023). (DOI: 10.1063/5.0137352) (abstract)
Effect of model flexibility on the behavior of supercritical water in molecular dynamics simulation, ZH Jiao and MM Song and Y Liu and LJ Guo, JOURNAL OF MOLECULAR LIQUIDS, 382, 121997 (2023). (DOI: 10.1016/j.molliq.2023.121997) (abstract)
Nonlinear multiscale model for interstitial structures of densely ordered multi-walled carbon nanotube bundles, B Goh and J Choi, CARBON, 210, 118091 (2023). (DOI: 10.1016/j.carbon.2023.118091) (abstract)
The influence of AGEs and enzymatic cross-links on the mechanical properties of collagen fibrils, J Kamml and CY Ke and C Acevedo and DS Kammer, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 143, 105870 (2023). (DOI: 10.1016/j.jmbbm.2023.105870) (abstract)
High intrinsic thermal conductive polymer films by engineered interchain hydrogen bond interactions, HT Zheng and K Wu and YJ Zhan and KX Wang and J Shi, JOURNAL OF POLYMER SCIENCE, 61, 1622-1633 (2023). (DOI: 10.1002/pol.20230105) (abstract)
Accurate Interaction Energies of CO2 with the 20 Naturally Occurring Amino Acids, AG Sylvanus and KD Vogiatzis, CHEMPHYSCHEM, 24 (2023). (DOI: 10.1002/cphc.202300027) (abstract)
Effect of Fluorinated Carboxylic Acid Ester on Lithium Solvation as an Additive in Electrolyte and Low-Temperature Insight on Battery Performance, JH Han and XH Yang and ZP Liu, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 7682-7692 (2023). (DOI: 10.1021/acs.iecr.3c00417) (abstract)
Atomistic Insights into the Deposition of Corrosion Products on the Surfaces of Steels and Passivation Films, M Wang and HW Sun and XM Zhou and P Wang and Y Zhang and XP Wang and XL Zhang and DS Hou and MH Wang, LANGMUIR, 39, 6812-6822 (2023). (DOI: 10.1021/acs.langmuir.3c00363) (abstract)
Hierarchical toughening mechanisms in face centered cubic CoCrFeMnNi high-entropy alloy at room temperature and cryogenic temperatures, C Huang and Y Yao and B Yang and SH Chen, PHYSICAL REVIEW B, 107, 174103 (2023). (DOI: 10.1103/PhysRevB.107.174103) (abstract)
Efficient and Broadband Emission in Dy3+-Doped Glass-Ceramic Fibers for Tunable Yellow Fiber Laser, QY Chen and MB Wu and PX Xiong and YJ Zhao and SH Tian and Y Xiao and YS Sun and DD Chen and SH Xu and ZM Yang, NANOMATERIALS, 13, 1558 (2023). (DOI: 10.3390/nano13091558) (abstract)
A molecular dynamics study of thermal conductivity and viscosity in colloidal suspensions: From well-dispersed nanoparticles to nanoparticle aggregates, C Somarathna and N Samaraweera and S Jayasekara and K Perera, APPLIED THERMAL ENGINEERING, 229, 120651 (2023). (DOI: 10.1016/j.applthermaleng.2023.120651) (abstract)
Atomic study on deformation behavior and anisotropy effect of 4C-SiC during nanoindentation, B Zhu and D Zhao and YH Niu and HW Zhao, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 163, 107580 (2023). (DOI: 10.1016/j.mssp.2023.107580) (abstract)
Acceleration of generalized replica exchange with solute tempering simulations of large biological systems on massively parallel supercomputer, J Jung and C Kobayashi and Y Sugita, JOURNAL OF COMPUTATIONAL CHEMISTRY, 44, 1740-1749 (2023). (DOI: 10.1002/jcc.27124) (abstract)
Analysis of Mechanical Behavior and Nanostructural Evolution of the Au/AuAl Alloy Interface, B Li and ZY Zhang and XL Zhou and MM Liu and Y Jie, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2023). (DOI: 10.1007/s11665-023-08214-8) (abstract)
Selective Reduction of CO2 to Methanol via Hydrosilylation Boosted by a Porphyrinic Metal-Organic Framework, CY Chen and QJ Mo and YS Huang and L Zhang, ACS CATALYSIS, 13, 6837-6845 (2023). (DOI: 10.1021/acscatal.3c01161) (abstract)
Molecular Dynamics Study on the Effects of Substrate Grain Boundaries on the Adsorption State of Graphene: Implications for Nanoscale Lubrication, WM Guo and QS Bai and YH Dou and HF Wang and SD Chen, ACS APPLIED NANO MATERIALS, 6, 8093-8104 (2023). (DOI: 10.1021/acsanm.3c01666) (abstract)
The hidden hierarchical nature of soft particulate gels, M Bantawa and B Keshavarz and M Geri and M Bouzid and T Divoux and GH McKinley and E Del Gado, NATURE PHYSICS, 19, 1178-+ (2023). (DOI: 10.1038/s41567-023-01988-7) (abstract)
Hybrid Machine Learning-Enabled Potential Energy Model for Atomistic Simulation of Lithium Intercalation into Graphite from Plating to Overlithiation, PY Yang and YH Chiang and CW Pao and CC Chang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4533-4545 (2023). (DOI: 10.1021/acs.jctc.3c00050) (abstract)
Origin of the elastic anisotropy of silica particles: Insights from first-principles calculations and nanoindentation molecular dynamic simulations, XY Ma and X Kang and JW Cao, COMPUTERS AND GEOTECHNICS, 159, 105489 (2023). (DOI: 10.1016/j.compgeo.2023.105489) (abstract)
A Regulation Method of the Wettability of Solid Surfaces: Oil-Water Wettability Alteration by Replacing Adsorbed Polar Molecules via Salt Ions, CZ Sun and KT Tang and SH Zhu, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 62, 16958-16967 (2023). (DOI: 10.1021/acs.iecr.3c00174) (abstract)
Real-time atomic deformation behavior of nano CoCrCuFeNi high-entropy alloy, YG Tong and N Tian and H Chen and XC Zhang and YL Hu and XX Ji and MJ Zhang and CJ Zhao, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 33, 1156-1163 (2023). (DOI: 10.1016/S1003-6326(23)66172-2) (abstract)
Achieving superelasticity in additively manufactured Ni-lean NiTi by crystallographic design, JN Zhu and K Liu and T Riemslag and FD Tichelaar and E Borisov and XY Yao and A Popovich and R Huizenga and M Hermans and V Popovich, MATERIALS & DESIGN, 230, 111949 (2023). (DOI: 10.1016/j.matdes.2023.111949) (abstract)
Modelling the impact of configurational entropy on the stability of amorphous SiO2, MW Owen and MJD Rushton and MWD Cooper and EM Ghardi and A Claisse and WE Lee and SC Middleburgh, SCRIPTA MATERIALIA, 233, 115507 (2023). (DOI: 10.1016/j.scriptamat.2023.115507) (abstract)
Effect of twin grain boundary on the diffusion of Cu in bulk β-Sn, SG Hao and HL Li, COMPUTATIONAL MATERIALS SCIENCE, 226, 112200 (2023). (DOI: 10.1016/j.commatsci.2023.112200) (abstract)
Effect of rare earth element yttrium on migration behavior of twin boundary in magnesium alloys: a molecular dynamics study, S Li and HY Song and L Han and W Su, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 24, 5991-5999 (2023). (DOI: 10.1016/j.jmrt.2023.04.202) (abstract)
Unsupervised learning of representative local atomic arrangements in molecular dynamics data, F Roncoroni and A Sanz-Matias and S Sundararaman and D Prendergast, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023). (DOI: 10.1039/d3cp00525a) (abstract)
Analytic bond order potential for indium gallium zinc oxide, YH Lee and SH Park and BD Kong, JOURNAL OF MATERIALS CHEMISTRY C, 11, 7595-7602 (2023). (DOI: 10.1039/d3tc00753g) (abstract)
Nanoscale Insight into the Effect of Calcium on Early-Age Polymerization of CNASH Gels, CB Huang and Q Wang and C Zhao and W Zhou and XL Chang and XH Liu and WX Tian and SF Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4338-4350 (2023). (DOI: 10.1021/acs.jpcb.3c01953) (abstract)
Molecular Weight Segregation and Thermal Conductivity of Polydisperse Wax-Graphene Nanocomposites, M Boomstra and B Geurts and A Lyulin, POLYMERS, 15, 2175 (2023). (DOI: 10.3390/polym15092175) (abstract)
The growth and coalescence of helium bubbles in bicrystal copper under tension, Q Zhu and JL Shao and P Wang, JOURNAL OF NUCLEAR MATERIALS, 582, 154489 (2023). (DOI: 10.1016/j.jnucmat.2023.154489) (abstract)
Fatigue failure of amorphous alloys under cyclic shear deformation, NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 226, 112230 (2023). (DOI: 10.1016/j.commatsci.2023.112230) (abstract)
Deformation and failure of the CrCoNi medium-entropy alloy subjected to extreme shock loading, ST Zhao and S Yin and X Liang and FH Cao and Q Yu and RP Zhang and LH Dai and CJ Ruestes and RO Ritchie and AM Minor, SCIENCE ADVANCES, 9, eadf8602 (2023). (DOI: 10.1126/sciadv.adf8602) (abstract)
Physisorption of biodegradable choline-based ionic liquids (CBILs) and their aqueous solutions on 2D titanium carbide (MXene) nanosheets as promising media in energy storage systems, M Moosavi and M Torkzadeh and A Nikpour, JOURNAL OF MOLECULAR LIQUIDS, 382, 121768 (2023). (DOI: 10.1016/j.molliq.2023.121768) (abstract)
Local structures and of Zr-Ti melts, C Zhang and Y Feng and HS Liu and S Szabó and D Holland-Moritz and Z Evenson and F Yang and HL Peng, JOURNAL OF NON-CRYSTALLINE SOLIDS, 613, 122348 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122348) (abstract)
Discrete element simulation of Pebble Bed Reactors on graphics processing units, D Reger and E Merzari and P Balestra and R Stewart and G Strydom, ANNALS OF NUCLEAR ENERGY, 190, 109896 (2023). (DOI: 10.1016/j.anucene.2023.109896) (abstract)
A database of ultrastable MOFs reassembled from stable fragments with machine learning models, A Nandy and SW Yue and C Oh and CR Duan and GG Terrones and YG Chung and HJ Kulik, MATTER, 6, 1585-1603 (2023). (DOI: 10.1016/j.matt.2023.03.009) (abstract)
Absorbing stress via molecular crumple zones: Strain engineering flexibility into the rigid UiO-66 material, SMJ Rogge and S Borgmans and V Van Speybroeck, MATTER, 6, 1435-1462 (2023). (DOI: 10.1016/j.matt.2023.02.009) (abstract)
On the Application of Non-Gaussian Noise in Stochastic Langevin Simulations, N Gronbech-Jensen, JOURNAL OF STATISTICAL PHYSICS, 190, 96 (2023). (DOI: 10.1007/s10955-023-03104-8) (abstract)
Symmetrized Drude Oscillator Force Fields Improve Numerical Performance of Polarizable Molecular Dynamics, A Dodin and PL Geissler, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 2906-2917 (2023). (DOI: 10.1021/acs.jctc.3c00278) (abstract)
RSeeds: Rigid Seeding Method for Studying Heterogeneous Crystal Nucleation, TM Yuan and RS DeFever and JR Zhou and EC Cortes-Morales and S Sarupria, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4112-4125 (2023). (DOI: 10.1021/acs.jpcb.3c00910) (abstract)
Statistical modeling of the effect of chemical inhomogeneity on incipient plasticity in complex concentrated alloys, AMZ Tan and Z Li and HJ Gao, PHYSICAL REVIEW MATERIALS, 7, 053601 (2023). (DOI: 10.1103/PhysRevMaterials.7.053601) (abstract)
Optimum substrate stiffness in coalescence-induced droplet jumping, LF Qiu and S Qian and YF Ni and Q Tong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 14368-14373 (2023). (DOI: 10.1039/d3cp00835e) (abstract)
Rheological Properties of Small-Molecular Liquids at High Shear Strain Rates, WH Li and JCS Kadupitiya and V Jadhao, POLYMERS, 15, 2166 (2023). (DOI: 10.3390/polym15092166) (abstract)
Passive particle transport using a transversely propelling polymer "sweeper", KR Prathyusha, SOFT MATTER, 19, 4001-4010 (2023). (DOI: 10.1039/d2sm01708c) (abstract)
Lattice thermal conductivity of cubic GeTe with vacancy defects, M Ghim and YJ Choi and SH Jhi, PHYSICAL REVIEW B, 107, 184301 (2023). (DOI: 10.1103/PhysRevB.107.184301) (abstract)
Ionic Conductivity of Lithium Phosphides, AP Maltsev and IV Chepkasov and AG Kvashnin and AR Oganov, CRYSTALS, 13, 756 (2023). (DOI: 10.3390/cryst13050756) (abstract)
Atomistically-informed hardening and kinetics models of helium bubble in irradiated tungsten, CQ Ji and JQ Hu and Z Zhuang and YA Cui, INTERNATIONAL JOURNAL OF PLASTICITY, 165, 103620 (2023). (DOI: 10.1016/j.ijplas.2023.103620) (abstract)
Dislocation evolution and induced precipitation on corrosion resistance of a novel Al-Mg-Zn-Er-Zr alloy during hot compression, D Xue and W Wei and W Shi and XR Zhou and SP Wen and XL Wu and KY Gao and L Rong and P Qi and H Huang and ZR Nie, RARE METALS, 42, 2371-2380 (2023). (DOI: 10.1007/s12598-022-02258-w) (abstract)
Defects identifier based on coarse grained equivalent stiffness gradient in 2D metallic glasses, RH Shi, MATERIALS TODAY COMMUNICATIONS, 35, 106100 (2023). (DOI: 10.1016/j.mtcomm.2023.106100) (abstract)
Tensile deformation behavior and strengthening mechanism of a Fe2.5Ni2.5CrAl multi-principal element alloy, L Qiao and RV Ramanujan and JC Zhu, MATERIALS & DESIGN, 230, 111963 (2023). (DOI: 10.1016/j.matdes.2023.111963) (abstract)
Inhibition mechanisms of HAIB on Q235 rebar in the simulated concrete pore solution, FJ Wang and ZY Xin and YC Wang and SY Sui and Q Zheng and JY Jiang, JOURNAL OF BUILDING ENGINEERING, 72, 106565 (2023). (DOI: 10.1016/j.jobe.2023.106565) (abstract)
Effect of morphology on the phonon thermal conductivity in Si/Ge superlattice nanowires, II Khaliava and AL Khamets and IV Safronov and AB Filonov and T Suemasu and DB Migas, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, SD1013 (2023). (DOI: 10.35848/1347-4065/aca912) (abstract)
Orientation and size effects on phonon thermal conductivity in silicon/germanium multilayer structures, AL Khamets and II Khaliava and IV Safronov and AB Filonov and DB Migas, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, SD0804 (2023). (DOI: 10.35848/1347-4065/acad0c) (abstract)
Atomistic study on high temperature creep of nanocrystalline 316L austenitic stainless steels, B Wang and Q Wang and R Luo and QH Kan and B Gu, ACTA MECHANICA SINICA, 39, 122470 (2023). (DOI: 10.1007/s10409-022-22470-x) (abstract)
Two-temperature molecular dynamics simulation study of copper thin film irradiation with femtosecond and picosecond laser pulses, MP Hazarika and A Tripathi and SN Chakraborty, JOURNAL OF LASER APPLICATIONS, 35, 022005 (2023). (DOI: 10.2351/7.0000948) (abstract)
Linking the macro-scale response of granular materials during drained cyclic loading to the evolution of micro-structure, contact network and energy components, TS Sassel and F Patino-Ramirez and KJ Hanley and C O'Sullivan, GRANULAR MATTER, 25, 23 (2023). (DOI: 10.1007/s10035-023-01308-z) (abstract)
Percolating contacts network and force chains during interface shear in granular media, F Patino-Ramirez and C O'Sullivan and D Dini, GRANULAR MATTER, 25, 31 (2023). (DOI: 10.1007/s10035-023-01314-1) (abstract)
Molecular dynamics simulation of mechanical properties of carbon nanotube reinforced cellulose, KC Li and DW Qi, JOURNAL OF MOLECULAR MODELING, 29, 127 (2023). (DOI: 10.1007/s00894-023-05542-3) (abstract)
Amorphization Toughening Induced by Microcracks in SiO2 Thin Films, YX Gao and YX Gao and YY Zhang and SX Du, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8825-8832 (2023). (DOI: 10.1021/acs.jpcc.3c01189) (abstract)
Thermal rectification induced by Wenzel-Cassie wetting state transition on nano-structured solid-liquid interfaces, HY Li and J Wang and GD Xia, CHINESE PHYSICS B, 32, 054401 (2023). (DOI: 10.1088/1674-1056/aca9c1) (abstract)
Crystal effects in the vibrational spectra of one-dimensional molecular spin crossover crystals using molecular dynamics simulations, J Herz and R Meyer and JA Wolny and V Schünemann and HM Urbassek, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 345 (2023). (DOI: 10.1007/s00339-023-06594-1) (abstract)
Comparing oxidation of aluminum by oxygen and ozone using reactive force field molecular dynamics simulations, F Saidinik and H Behnejad, JOURNAL OF NANOPARTICLE RESEARCH, 25, 95 (2023). (DOI: 10.1007/s11051-023-05739-w) (abstract)
Fabrication and Sintering Behavior of Nano Cu-Ag Composite Paste for High-Power Device, WS Lv and JX Liu and Y Mou and YJ Ding and MX Chen and FL Zhu, IEEE TRANSACTIONS ON ELECTRON DEVICES (2023). (DOI: 10.1109/TED.2023.3268252) (abstract)
Predicting partner fitness based on spatial structuring in a light- driven microbial community, JK Sakkos and M Santos-Merino and EJ Kokarakis and BW Li and M Fuentes-Cabrera and P Zuliani and DC Ducat, PLOS COMPUTATIONAL BIOLOGY, 19, e1011045 (2023). (DOI: 10.1371/journal.pcbi.1011045) (abstract)
A layout-dependent formula for the critical separation size of parallelogram-type deterministic lateral displacement arrays, JC Zhang and HL Liu and HX Tang and JL Zhang and ZM Zhang, PHYSICS OF FLUIDS, 35, 052007 (2023). (DOI: 10.1063/5.0149106) (abstract)
Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields, J Huang and SJ Shin and K Tolborg and A Ganose and G Krenzer and A Walsh, MATERIALS HORIZONS, 10, 2883-2891 (2023). (DOI: 10.1039/d3mh00314k) (abstract)
Two Different Ways of Stress Release in Supercoiled DNA Minicircles under DNA Nick, YP Qiao and CL Ren and YQ Ma, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4015-4021 (2023). (DOI: 10.1021/acs.jpcb.2c08618) (abstract)
Effects of linking group on the desalination performance of three- dimensional covalent organic framework membranes, MJ Guan and QZ Liu and HT Zhang and Q Li and JA Xu and MM Cai and WK Lin and WA Li and DF Yang, DESALINATION, 559, 116644 (2023). (DOI: 10.1016/j.desal.2023.116644) (abstract)
Microscopic Analysis of the Mechanical Stability of an SEI Layer Structure Depending on the FEC Additive Concentration in Na-Ion Batteries: Maximum Appearance in Vickers Hardness at Lower FEC Concentrations, A Bouibes and N Sakaki and M Nagaoka, ACS OMEGA, 8, 16570-16578 (2023). (DOI: 10.1021/acsomega.2c06224) (abstract)
Friction behavior of diamond-like carbon coatings with different sp3 contents by atomistic-scale friction dynamics, LJ Wang and ZL Zhang and H Chen and HY Wang and Y Liu and JX Wang and MC Wang, SURFACE & COATINGS TECHNOLOGY, 464, 129580 (2023). (DOI: 10.1016/j.surfcoat.2023.129580) (abstract)
Effect of the kinetic energy on particle ejection process from carbon nanotubes bombarded by kilo-electron-volt C60, S Hrabar and M Kanski and S Louerdi and Z Postawa, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, 41, 032803 (2023). (DOI: 10.1116/6.0002575) (abstract)
Directional self-motion of nanodroplets driven by controlled surface wetting gradients, LJ Sun and DW Jing, PHYSICS OF FLUIDS, 35, 052009 (2023). (DOI: 10.1063/5.0149862) (abstract)
Investigation of structural and transport properties of highly oxygen- permeable ionomer in polymer electrolyte membrane fuel cells using molecular dynamics simulations, JH Lee and SH Kwon and HS Kang and JH Lee and SG Lee, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 123, 418-427 (2023). (DOI: 10.1016/j.jiec.2023.03.059) (abstract)
Layer thickness dependent plastic deformation mechanism in Ti/TiCu dual-phase nano-laminates, MR An and YF Lei and MJ Su and LT Liu and Q Deng and HY Song and Y Shang and C Wang, CHINESE PHYSICS B, 32, 066201 (2023). (DOI: 10.1088/1674-1056/acb48f) (abstract)
Mesoscale, long-time mixing of chromosomes and its connection to polymer dynamics, G Bajpai and S Safran, PLOS COMPUTATIONAL BIOLOGY, 19, e1011142 (2023). (DOI: 10.1371/journal.pcbi.1011142) (abstract)
Asymmetric and symmetric spreading for a nanodroplet on an isothermally heated surface in the presence of a parallel electric field, BX Zhang and JH Xu and KQ Zhu and YY Zhang and YR Yang and XD Wang, PHYSICS OF FLUIDS, 35, 052102 (2023). (DOI: 10.1063/5.0149066) (abstract)
Enhancement of metal surface micro-jet by nanoscale helium bubbles under supported and unsupported shocks, XX Wang and JL Shao and B Wu and SN Yan and AM He and P Wang, PHYSICS OF FLUIDS, 35, 052112 (2023). (DOI: 10.1063/5.0147095) (abstract)
Molecular dynamics study of graphene-coated reinforced tribomechanical properties: Hard versus soft substrates, JY Zhou and Y Lu and C Wang and DH Feng and H Zhang and YF Li, COMPUTATIONAL MATERIALS SCIENCE, 226, 112209 (2023). (DOI: 10.1016/j.commatsci.2023.112209) (abstract)
Evaluation of adsorption and mechanical strength of 13X zeolite mixtures with phyllosilicate binders using molecular dynamics simulation and positron annihilation spectroscopy, ML Lau and N Linton and J Urban-Klaehn and DP Guillen and M Long, CHEMICAL ENGINEERING SCIENCE, 276, 118744 (2023). (DOI: 10.1016/j.ces.2023.118744) (abstract)
Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems, Q Mao and MY Feng and XZ Jiang and YH Ren and KH Luo and ACT van Duin, PROGRESS IN ENERGY AND COMBUSTION SCIENCE, 97, 101084 (2023). (DOI: 10.1016/j.pecs.2023.101084) (abstract)
Enhancing boron rejection in low-pressure reverse osmosis systems using a cellulose fiber-carbon nanotube nanocomposite polyamide membrane: A study on chemical structure and surface morphology, JL Fajardo-Diaz and K Takeuchi and A Morelos-Gomez and R Cruz-Silva and A Yamanaka and S Tejima and K Izu and S Saito and I Ito and J Maeda and M Endo, JOURNAL OF MEMBRANE SCIENCE, 679, 121691 (2023). (DOI: 10.1016/j.memsci.2023.121691) (abstract)
Investigating the microplastic behavior of hierarchical polycrystalline γ-TiAl microstructures, S Motahari and A Chauniyal and R Janisch, COMPUTATIONAL MATERIALS SCIENCE, 226, 112197 (2023). (DOI: 10.1016/j.commatsci.2023.112197) (abstract)
Origins of strengthening and toughening effects in twinned nanocrystalline alloys of low stacking fault energy with heterogeneous grain structure, KF Gan and DS Yan and Y Zhang and ZM Li, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 176, 105305 (2023). (DOI: 10.1016/j.jmps.2023.105305) (abstract)
Thin film liquid-vapor phase change phenomena over nano-porous substrates: A molecular dynamics perspective, MA Islam and MD Rony and MN Hasan, HELIYON, 9, e15714 (2023). (DOI: 10.1016/j.heliyon.2023.e15714) (abstract)
The Crystallization of Disordered Materials under Shock Is Governed by Their Network Topology, LW Tang and P Srivastava and V Gupta and M Bauchy, ADVANCED SCIENCE, 10 (2023). (DOI: 10.1002/advs.202300131) (abstract)
How Coherent and Semi-Coherent Interfaces Govern Dislocation Nucleation in Lamellar TiAl Alloys, A Chauniyal and R Janisch, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202300121) (abstract)
Competing Heat Carriers Leading to Distinctive Cation Concentration Dependent Thermal Conductivity of Amorphous LixS (x=0-2) Batteries, YF Gao and HZ Fan and YG Zhou and M Hu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202214501) (abstract)
Annealing coatings of graphene on silicon and application to tribology, L Tuan and LV Sang, TRIBOLOGY INTERNATIONAL, 185, 108539 (2023). (DOI: 10.1016/j.triboint.2023.108539) (abstract)
Phase separation kinetics of block copolymer melts confined under moving parallel walls: A DPD study, AK Singh and A Singh, COMPUTATIONAL MATERIALS SCIENCE, 226, 112224 (2023). (DOI: 10.1016/j.commatsci.2023.112224) (abstract)
The effects of the shape of a capsid on the ejection rate of a single polymer chain through a nanopore, CB Park and BJ Sung, JOURNAL OF CHEMICAL PHYSICS, 158, 164904 (2023). (DOI: 10.1063/5.0145382) (abstract)
aenet-PyTorch: A GPU-supported implementation for machine learning atomic potentials training, J López-Zorrilla and XM Aretxabaleta and IW Yeu and I Etxebarria and H Manzano and N Artrith, JOURNAL OF CHEMICAL PHYSICS, 158, 164105 (2023). (DOI: 10.1063/5.0146803) (abstract)
Molecular dynamics simulation for radiation response of Nb bicrystal having S 13, S 29, and S 85 grain boundary, M Manna and S Pal, JOURNAL OF APPLIED PHYSICS, 133, 165902 (2023). (DOI: 10.1063/5.0135371) (abstract)
Numerical investigation of ejecta mass of twice-shocked liquid Sn, B Wu and AM He and XX Wang and HQ Sun and P Wang, JOURNAL OF APPLIED PHYSICS, 133, 165903 (2023). (DOI: 10.1063/5.0137691) (abstract)
Atomic Understanding of the Plastic Deformation Mechanism of 4H-SiC Under Different Grain Depth-of-cut During Nano-Grinding, HX Wang and S Gao and XG Guo and YL Ding and RK Kang, JOURNAL OF ELECTRONIC MATERIALS, 52, 4865-4877 (2023). (DOI: 10.1007/s11664-023-10457-z) (abstract)
Impact dynamics of droplets on the well-designed wrinkled surfaces: Enhancement of bounding ability, T Li, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 669, 131521 (2023). (DOI: 10.1016/j.colsurfa.2023.131521) (abstract)
Multiscale evolution mechanism of sandstone under wet-dry cycles of deionized water: From molecular scale to macroscopic scale, J Meng and CD Li and JQ Zhou and ZH Zhang and SY Yan and YH Zhang and DW Huang and GH Wang, JOURNAL OF ROCK MECHANICS AND GEOTECHNICAL ENGINEERING, 15, 1171-1185 (2023). (DOI: 10.1016/j.jrmge.2022.10.008) (abstract)
Unified description for the temperature dependence of mobility in liquids, JC Yungbluth and GA Medvedev and BM Savoie and JM Caruthers, JOURNAL OF CHEMICAL PHYSICS, 158, 164503 (2023). (DOI: 10.1063/5.0145794) (abstract)
Computing chemical potentials of adsorbed or confined fluids, R Schmid and BQ Cheng, JOURNAL OF CHEMICAL PHYSICS, 158, 161101 (2023). (DOI: 10.1063/5.0146711) (abstract)
Scaling behavior for the detachment of a self-propelling filament from an attractive surface, GQ Feng and WD Tian, JOURNAL OF CHEMICAL PHYSICS, 158, 164901 (2023). (DOI: 10.1063/5.0145868) (abstract)
Diffusion growth mechanism of penta-twinned Ag nanocrystals from decahedral seeds, JM Cui and S Phul and KA Fichthorn, JOURNAL OF CHEMICAL PHYSICS, 158, 164707 (2023). (DOI: 10.1063/5.0146305) (abstract)
Enabling large-scale quantum path integral molecular dynamics simulations through the integration of Dcdftbmd and i-PI codes, Y Nishimura and H Nakai, JOURNAL OF CHEMICAL PHYSICS, 158, 164101 (2023). (DOI: 10.1063/5.0147535) (abstract)
Molecular modelling of the thermophysical properties of fluids: expectations, limitations, gaps and opportunities, MJ Tillotson and NI Diamantonis and C Buda and LW Bolton and EA Müller, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12607-12628 (2023). (DOI: 10.1039/d2cp05423j) (abstract)
Unexpected Behavior in Thermal Conductivity of Confined Monolayer Water, ZX Zhao and YH Jin and RF Zhou and CZ Sun and X Huang, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4090-4098 (2023). (DOI: 10.1021/acs.jpcb.2c07506) (abstract)
Compact aerosol aggregate model (CA2M): A fast tool to estimate the aerosol properties of fractal-like aggregates, C Jourdain and JPR Symonds and AM Boies, AEROSOL SCIENCE AND TECHNOLOGY, 57, 797-809 (2023). (DOI: 10.1080/02786826.2023.2206442) (abstract)
Roles of Hydrogen Bonds and Alignment in Oriented Attachment of Gibbsite Nanoparticles: Insights from Molecular Dynamics, TV Vu and TA Ho and LJ Criscenti, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8695-8703 (2023). (DOI: 10.1021/acs.jpcc.2c08157) (abstract)
Characteristics of distinct thermal transport behaviors in single-layer and multilayer graphene, CQ Yu and SY Shan and S Lu and ZW Zhang and J Chen, PHYSICAL REVIEW B, 107, 165424 (2023). (DOI: 10.1103/PhysRevB.107.165424) (abstract)
Molecular dynamics simulation of hexagonal boron nitride slit membranes for wastewater treatment, N Vafa and AH Mashhadzadeh and MZ Dehaghani and B Firoozabadi and S Nouranian and C Spitas, JOURNAL OF MOLECULAR LIQUIDS, 382, 121842 (2023). (DOI: 10.1016/j.molliq.2023.121842) (abstract)
Molecular dynamics simulation of interfacial tension of the CO2-CH4-water and H2-CH4-water systems at the temperature of 300 K and 323 K and pressure up to 70 MPa, QT Doan and A Keshavarz and CR Miranda and P Behrenbruch and S Iglauer, JOURNAL OF ENERGY STORAGE, 66, 107470 (2023). (DOI: 10.1016/j.est.2023.107470) (abstract)
The three-dimensional elastodynamic solution for dislocation plasticity and its implementation in discrete dislocation dynamics simulations, JJ Yang and A Rida and YJ Gu and D Magagnosc and TA Zaki and JA El-Awady, ACTA MATERIALIA, 253, 118945 (2023). (DOI: 10.1016/j.actamat.2023.118945) (abstract)
Viscosity of Fe2O3-water nanofluids by molecular dynamics simulations: Effects of nanoparticle content, temperature and size, SS Sadeghi and A Hadi and MM Mashhadi, JOURNAL OF MOLECULAR LIQUIDS, 382, 121859 (2023). (DOI: 10.1016/j.molliq.2023.121859) (abstract)
Mechanisms for mechanical responses of asphalt under uniaxial tension with computational simulation, ZY Han and PL Cong, CONSTRUCTION AND BUILDING MATERIALS, 385, 131497 (2023). (DOI: 10.1016/j.conbuildmat.2023.131497) (abstract)
Dynamic crosslinking compatibilizes immiscible mixed plastics, RW Clarke and T Sandmeier and KA Franklin and D Reich and X Zhang and N Vengallur and TK Patra and RJ Tannenbaum and S Adhikari and SK Kumar and T Rovis and EYX Chen, NATURE, 616, 731-+ (2023). (DOI: 10.1038/s41586-023-05858-3) (abstract)
Dynamic shock response of high-entropy alloy with elemental anomaly distribution, SW Song and HT Li and PW Liu and MY Duan and XH Peng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 253, 108408 (2023). (DOI: 10.1016/j.ijmecsci.2023.108408) (abstract)
Molecular dynamics simulation of bubble nucleation and growth during CO2 Huff-n-Puff process in a CO2-heavy oil system, Y Zhang and L Yuan and SZ Liu and JR Zhang and MJ Yang and YC Song, GEOENERGY SCIENCE AND ENGINEERING, 227, 211852 (2023). (DOI: 10.1016/j.geoen.2023.211852) (abstract)
Unraveling Thermal Transport Correlated with Atomistic Structures in Amorphous Gallium Oxide via Machine Learning Combined with Experiments, YB Liu and HL Liang and L Yang and G Yang and HA Yang and S Song and ZX Mei and G Csányi and BY Cao, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202210873) (abstract)
Registry-Dependent Potential for Interfaces of Water with Graphene, ZC Feng and YP Yao and JX Liu and BZ Wu and Z Liu and WE Ouyang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8704-8713 (2023). (DOI: 10.1021/acs.jpcc.2c08464) (abstract)
DNA Detection Using a Single-Layer Phosphorene Nanopore, JA Boyd and ZL Cao and P Yadav and AB Farimani, ACS APPLIED NANO MATERIALS, 6, 7814-7820 (2023). (DOI: 10.1021/acsanm.3c00937) (abstract)
Revisiting particle dynamics in the NPT ensemble under the extended Lagrangian approach, R Santamaria and J Soullard, MOLECULAR SIMULATION, 49, 855-866 (2023). (DOI: 10.1080/08927022.2023.2195010) (abstract)
QM-MM Approach to the Accurate Description of Slow Diffusion in Porous Materials, M Trachta and T Volny and M Rubes and R Bulánek and O Bludsky, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8856-8863 (2023). (DOI: 10.1021/acs.jpcc.3c01340) (abstract)
Thermal Conductivities of Uniform and Random Sulfur Crosslinking in Polybutadiene by Molecular Dynamic Simulation, T Alamfard and T Lorenz and C Breitkopf, POLYMERS, 15, 2058 (2023). (DOI: 10.3390/polym15092058) (abstract)
Polymers of intrinsic microporosity containing aryl-phthalimide moieties: synthesis, modeling, and membrane gas transport properties, FE Rodríguez-González and C Soto and L Palacio and AL Montero-Alejo and N Escalona and E Schott and B Comesaña-Gándara and CA Terraza and A Tundidor-Camba, POLYMER CHEMISTRY, 14, 2363-2373 (2023). (DOI: 10.1039/d2py01584f) (abstract)
Dissipative solitary waves in a two-dimensional complex plasma: Amorphous versus crystalline, H Huang and AV Ivlev and V Nosenko and W Yang and CR Du, PHYSICAL REVIEW E, 107, 045205 (2023). (DOI: 10.1103/PhysRevE.107.045205) (abstract)
Unraveling the deformation behavior of the Fe45Co25Ni10V20 high entropy alloy, Y Li and RK Nutor and Q Zhao and X Zhang and Q Cao and X Wang and SS Sohn and D Zhang and S Ding and H Zhou and J Wang and J Jiang, INTERNATIONAL JOURNAL OF PLASTICITY, 165, 103619 (2023). (DOI: 10.1016/j.ijplas.2023.103619) (abstract)
Surface water in C-S-H: Effect of the temperature on (de)sorption, T Honorio and F Masara and S Poyet and F Benboudjema, CEMENT AND CONCRETE RESEARCH, 169, 107179 (2023). (DOI: 10.1016/j.cemconres.2023.107179) (abstract)
Regulating the dislocation-nanocluster interactions by electrical pulses to alleviate material hardening, BQ Li and R Ma and SY Qin and XF Zhang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 874, 145064 (2023). (DOI: 10.1016/j.msea.2023.145064) (abstract)
Visualizing the disordered nuclear transport machinery in situ, M Yu and M Heidari and S Mikhaleva and PS Tan and S Mingu and H Ruan and CD Reinkemeier and A Obarska-Kosinska and M Siggel and M Beck and G Hummer and EA Lemke, NATURE, 617, 162-+ (2023). (DOI: 10.1038/s41586-023-05990-0) (abstract)
Atomistic Simulations of the Crystalline-to-Amorphous Transformation of ?-Al2O3 Nanoparticles: Delicate Interplay between Lattice Distortions, Stresses, and Space Charges, S Gramatte and LPH Jeurgens and O Politano and JAS Greminger and F Baras and A Xomalis and V Turlo, LANGMUIR, 39, 6301-6315 (2023). (DOI: 10.1021/acs.langmuir.2c03292) (abstract)
A Maxwell relation for dynamical timescales with application to the pressure and temperature dependence of water self-diffusion and shear viscosity, ZA Piskulich and AK Borkowski and WH Thompson, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12820-12832 (2023). (DOI: 10.1039/d3cp01386c) (abstract)
Frictional properties of MoS2 on a multi-level rough wall under starved lubrication, CL Yi and CZ Hu and L Shi and ML Bai and YB Li and DW Tang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 14348-14358 (2023). (DOI: 10.1039/d3cp01288c) (abstract)
The biomechanical role of the functionally graded microfibrils in the wood cell wall, MY Chen and C Zhang and LL Ke, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 175, 105296 (2023). (DOI: 10.1016/j.jmps.2023.105296) (abstract)
Thermal transport properties and lattice vibration modes in crystalline and amorphous LaMgAl11O19, WJ Huang and JW Che and XZ Wang and NC Peng, JOURNAL OF ALLOYS AND COMPOUNDS, 955, 170245 (2023). (DOI: 10.1016/j.jallcom.2023.170245) (abstract)
Investigation of the effect of stainless-steel grain size on the continuity of graphene frictional behavior using molecular dynamics (MD) simulation, WM Guo and QS Bai and YH Dou and HF Wang and SD Chen, COMPUTATIONAL MATERIALS SCIENCE, 226, 112210 (2023). (DOI: 10.1016/j.commatsci.2023.112210) (abstract)
Size-Pore-Dependent Methanol Sequestration from Water-Methanol Mixtures by an Embedded Graphene Slit, R Bellido-Peralta and F Leoni and C Calero and G Franzese, MOLECULES, 28, 3697 (2023). (DOI: 10.3390/molecules28093697) (abstract)
Insights into solvent and surface charge effects on Volmer step kinetics on Pt (111), JC Wilson and S Caratzoulas and DG Vlachos and YS Yan, NATURE COMMUNICATIONS, 14, 2384 (2023). (DOI: 10.1038/s41467-023-37935-6) (abstract)
Solvent-derived defects suppress adsorption in MOF-74, Y Fu and YF Yao and AC Forse and JH Li and K Mochizuki and JR Long and JA Reimer and G De Paëpe and XQ Kong, NATURE COMMUNICATIONS, 14, 2386 (2023). (DOI: 10.1038/s41467-023-38155-8) (abstract)
Morphological transformations of vesicles with confined flexible filaments, C Shi and GJ Zou and ZM Wu and M Wang and XY Zhang and HJ Gao and X Yi, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2300380120 (2023). (DOI: 10.1073/pnas.2300380120) (abstract)
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics, Y Suganuma and JA Elliott, MACROMOLECULAR THEORY AND SIMULATIONS, 32 (2023). (DOI: 10.1002/mats.202300014) (abstract)
Interlayer structure and dynamic properties of CTMAB-montmorillonite: experiment and molecular dynamics, W Yang and XH Xia and XY Liu and SQ Zhang, RSC ADVANCES, 13, 13324-13336 (2023). (DOI: 10.1039/d3ra01834b) (abstract)
Site-Averaged Ab Initio Kinetics: Importance Learning for Multistep Reactions on Amorphous Supports, AS Zadeh and SA Khan and C Vandervelden and B Peters, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 2873-2886 (2023). (DOI: 10.1021/acs.jctc.3c00160) (abstract)
Nonadditive Interactions Unlock Small-Particle Mobility in Binary Colloidal Monolayers, JG Raybin and RB Wai and NS Ginsberg, ACS NANO, 17, 8303-8314 (2023). (DOI: 10.1021/acsnano.2c12668) (abstract)
Probing Accuracy-Speedup Tradeoff in Machine Learning Surrogates for Molecular Dynamics Simulations, FB Sun and JCS Kadupitiya and V Jadhao, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4606-4618 (2023). (DOI: 10.1021/acs.jctc.2c01282) (abstract)
On the Friction Behavior of SiO2 Tip Sliding on the Au(111) Surface: How Does an Amorphous SiO2 Tip Produce Regular Stick-Slip Friction and Friction Duality?, RG Xu and GA Zhang and Y Xiang and YS Leng, LANGMUIR, 39, 6425-6432 (2023). (DOI: 10.1021/acs.langmuir.3c00237) (abstract)
Investigating the influence of pull-out speed on the interfacial properties and the pull-out behavior of CNT/polymer nanocomposites, R Yazdanparast and R Rafiee, COMPOSITE STRUCTURES, 316, 117049 (2023). (DOI: 10.1016/j.compstruct.2023.117049) (abstract)
Nanoindentation of tungsten: From interatomic potentials to dislocation plasticity mechanisms, FJ Domínguez-Gutiérrez and P Grigorev and A Naghdi and J Byggmästar and GY Wei and TD Swinburne and S Papanikolaou and MJ Alava, PHYSICAL REVIEW MATERIALS, 7, 043603 (2023). (DOI: 10.1103/PhysRevMaterials.7.043603) (abstract)
Structure and dynamics of dynamic covalent cross-linked PEOs and PEO/LiPF6 electrolytes: a coarse-grained simulation study, TF Wu and P Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 14530-14537 (2023). (DOI: 10.1039/d3cp00905j) (abstract)
Molecular Dynamics Study of SiC Nanoparticle Effect on Crack Growth in Ti-6Al-4V Alloy, BP Asadollahi and MP Panah and R Sabetvand, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2023). (DOI: 10.1007/s11665-023-08217-5) (abstract)
Effect of solute distribution on the screw dislocation motion in bcc Fe-based systems, RK Barik and S Biswal and A Dutta and D Chakrabarti and A Ghosh, COMPUTATIONAL MATERIALS SCIENCE, 226, 112211 (2023). (DOI: 10.1016/j.commatsci.2023.112211) (abstract)
Carbon layers on Pt/TiO2 induced dramatic promotion of photocatalytic H2 production: a combined experimental and computation study, M Zhou and ST Xue and Q Feng and X Liang and WC Wu and YL Zhou and MM Ni and XD Zheng and S Xu and J Zhao and ZY Li, MATERIALS TODAY ENERGY, 34, 101294 (2023). (DOI: 10.1016/j.mtener.2023.101294) (abstract)
Effect of hydrogen on plasticity of a-Fe: A multi-scale assessment, P Kumar and MM Ludhwani and S Das and V Gavini and A Kanjarla and I Adlakha, INTERNATIONAL JOURNAL OF PLASTICITY, 165, 103613 (2023). (DOI: 10.1016/j.ijplas.2023.103613) (abstract)
Programmed Self-Assembly of DNA Nanosheets with Discrete Single- Molecule Thickness and Interfacial Mechanics: Design, Simulation, and Characterization, K Cervantes-Salguero and YAG Fosado and W Megone and JE Gautrot and M Palma, MOLECULES, 28, 3686 (2023). (DOI: 10.3390/molecules28093686) (abstract)
Assessing phonon coherence using spectroscopy, ZW Zhang and YY Guo and M Bescond and M Nomura and S Volz and J Chen, PHYSICAL REVIEW B, 107, 155426 (2023). (DOI: 10.1103/PhysRevB.107.155426) (abstract)
Autonomous identification of Lindemann atoms based on deep learning, YK Peng and Z Tian and LL Liu and Q Zheng, MATERIALS TODAY COMMUNICATIONS, 35, 106053 (2023). (DOI: 10.1016/j.mtcomm.2023.106053) (abstract)
An atomistic study of plastic deformation of SmCo5 by amorphous shear bands, NN Wang and HB Luo and L Liu and Y Ding and RJ Chen and XY Zhang and XH Yao and I Szlufarska and AR Yan, MATERIALS TODAY COMMUNICATIONS, 35, 106002 (2023). (DOI: 10.1016/j.mtcomm.2023.106002) (abstract)
Imaging the strain evolution of a platinum nanoparticle under electrochemical control, C Atlan and C Chatelier and I Martens and M Dupraz and A Viola and N Li and L Gao and SJ Leake and TU Schülli and J Eymery and F Maillard and MI Richard, NATURE MATERIALS, 22, 754-+ (2023). (DOI: 10.1038/s41563-023-01528-x) (abstract)
Influences of C, Si and Mn on the wear resistance of coiled tubing steel, YQ Tang and DY Li, WEAR, 524, 204854 (2023). (DOI: 10.1016/j.wear.2023.204854) (abstract)
Vapor Deposition Growth of SiC Crystal on 4H-SiC Substrate by Molecular Dynamics Simulation, KL Wu and QS Mei and HW Liu and SJ Zhou and B Gao and CL Li and S Liu and L Wan, CRYSTALS, 13, 715 (2023). (DOI: 10.3390/cryst13050715) (abstract)
Ordered and amorphous phases of polyacrylonitrile: Effect of tensile deformation of structure on relaxation and glass transition, SK Yao and CY Li and M Jackson and A Strachan, POLYMER, 277, 125969 (2023). (DOI: 10.1016/j.polymer.2023.125969) (abstract)
Shock-induced reactive molecular dynamics simulation in sodium aluminosilicate hydrate: Wave propagation, mechanical response, and structural deformation, YM Tu and MX Fang and T Guo and TF Wang and L Yuan and P Shi and G Sas and L Elfgren, JOURNAL OF NON-CRYSTALLINE SOLIDS, 612, 122350 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122350) (abstract)
Development of a Ni-Al reactive force field for Ni-based superalloy: revealing electrostatic effects on mechanical deformation, W Du and X Fan and H Li and D Zhai and Y Liu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 4454-4467 (2023). (DOI: 10.1016/j.jmrt.2023.04.038) (abstract)
De Novo Evolution of an Antibody-Mimicking Multivalent Aptamer via a DNA Framework, LL Tang and MJ Huang and MJ Zhang and YF Pei and Y Liu and Y Wei and CY Yang and T Xie and D Zhang and RH Zhou and YL Song and J Song, SMALL METHODS, 7 (2023). (DOI: 10.1002/smtd.202300327) (abstract)
Inhibition of electric field on inception soot formation: A ReaxFF MD and DFT study, WJ Zhou and X Pan and MH Wai and ZJ Jia and WX Zhou and L Yang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 15695-15708 (2023). (DOI: 10.1016/j.ijhydene.2022.12.347) (abstract)
Breathable MOFs Layer on Atomically Grown 2D SnS2 for Stable and Selective Surface Activation, GS Kim and Y Lim and J Shin and J Yim and S Hur and HC Song and SH Baek and SK Kim and J Kim and CY Kang and JS Jang, ADVANCED SCIENCE, 10 (2023). (DOI: 10.1002/advs.202301002) (abstract)
Lattice thermal conductivity and Young's modulus of XN4 (X = Be, Mg and Pt) 2D materials using machine learning interatomic potentials, K Ghorbani and P Mirchi and S Arabha and A Rajabpour and S Volz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12923-12933 (2023). (DOI: 10.1039/d3cp00746d) (abstract)
Phase behavior and dynamics in a colloid-polymer mixture under spherical confinement, A Bera and K Binder and SA Egorov and SK Das, SOFT MATTER, 19, 3386-3397 (2023). (DOI: 10.1039/d3sm00362k) (abstract)
Effect of Pressure on the Dynamics of Iodide Defects in Methylammonium Lead Iodide: An Atomistic Simulation, RE Brophy and M Kateb and K Torfason and GA Nemnes and HG Svavarsson and I Pintilie and A Manolescu, JOURNAL OF PHYSICAL CHEMISTRY C (2023). (DOI: 10.1021/acs.jpcc.3c00657) (abstract)
Enhanced antimony removal within lamellar nanoconfined interspaces through a self-cleaning MXene@CNF@FeOOH water purification membrane, KM Wan and TM Fang and WL Zhang and GM Ren and X Tang and ZZ Ding and Y Wang and PF Qi and XM Liu, CHEMICAL ENGINEERING JOURNAL, 465, 143018 (2023). (DOI: 10.1016/j.cej.2023.143018) (abstract)
Crystal Polymorph Selection Mechanism of Hard Spheres Hidden in the Fluid, W Gispen and GM Coli and R van Damme and CP Royall and M Dijkstra, ACS NANO, 17, 8807-8814 (2023). (DOI: 10.1021/acsnano.3c02182) (abstract)
Graphullerite: A Thermally Conductive and Remarkably Ductile Allotrope of Polymerized Carbon, CJ Dionne and MA Rahman and A Giri, ACS OMEGA, 8, 15751-15758 (2023). (DOI: 10.1021/acsomega.3c01412) (abstract)
Molecular insights into enhanced water evaporation from a hybrid nanostructured surface with hydrophilic and hydrophobic domains, ZQ Wang and M An and DS Chen and YJ Yuan and XT Xu and SW Sharshir and B Yuliarto and FB Zhu and XH Sun and S Gao and Y Yamauchi, CHEMICAL ENGINEERING JOURNAL, 465, 142838 (2023). (DOI: 10.1016/j.cej.2023.142838) (abstract)
Effects of structure and strain rate on deformation mechanism of twin lamellar Al0.3CoCrFeNi alloys, TN Vu and VT Pham and TH Fang, JOURNAL OF ALLOYS AND COMPOUNDS, 954, 170174 (2023). (DOI: 10.1016/j.jallcom.2023.170174) (abstract)
Percolation transitions of confinement-induced layering and intralayer structural orders in three-dimensional Yukawa liquids, YC Zhao and HW Hu and I Lin, PHYSICAL REVIEW E, 107, 044119 (2023). (DOI: 10.1103/PhysRevE.107.044119) (abstract)
Field-driven cluster formation in two-dimensional colloidal binary mixtures, DW Qian and MO de la Cruz, PHYSICAL REVIEW E, 107, 044605 (2023). (DOI: 10.1103/PhysRevE.107.044605) (abstract)
Hydrodynamic effects in kinetics of phase separation in binary fluids: Critical versus off-critical compositions, K Das and SK Das, PHYSICAL REVIEW E, 107, e044116 (2023). (DOI: 10.1103/PhysRevE.107.044116) (abstract)
Improvement in CO2 geo-sequestration in saline aquifers by viscosification: From molecular scale to core scale, S Afra and M Alhosani and A Firoozabadi, INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL, 125, 103888 (2023). (DOI: 10.1016/j.ijggc.2023.103888) (abstract)
Noble gas (He, Ne, and Ar) solubilities in high-pressure silicate melts calculated based on deep-potential modeling, K Wang and XC Lu and XD Liu and K Yin, GEOCHIMICA ET COSMOCHIMICA ACTA, 350, 57-68 (2023). (DOI: 10.1016/j.gca.2023.03.032) (abstract)
Conformability of flexible sheets on spherical surfaces, SY Liu and JL He and YF Rao and ZH Dai and HL Ye and JC Tanir and Y Li and NS Lu, SCIENCE ADVANCES, 9, eadf2709 (2023). (DOI: 10.1126/sciadv.adf2709) (abstract)
Ultraslow Settling Kinetics of Frictional Cohesive Powders, K Nan and RS Hoy, PHYSICAL REVIEW LETTERS, 130, 166102 (2023). (DOI: 10.1103/PhysRevLett.130.166102) (abstract)
Laser assisted fabrication of mechanochemically robust Ti3Au intermetallic at Au-Ti interface, O Bialas and ANS Appiah and M Wala and A Kunwar and A Wozniak and PM Nuckowski and W Simka and P Raback and M Adamiak, ENGINEERING SCIENCE AND TECHNOLOGY-AN INTERNATIONAL JOURNAL- JESTECH, 42, 101413 (2023). (DOI: 10.1016/j.jestch.2023.101413) (abstract)
Effects of void shape and location on the fracture and plastic deformation of Cu (crystalline) /Cu64Zr36 (amorphous) composites, YL Li and WP Wu and D Sopu and J Eckert, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24 (2023). (DOI: 10.1016/j.jmrt.2023.04.057) (abstract)
Nano-tribological behavior of CuCoCrFeNi high-entropy alloys at cryogenic temperature: A molecular dynamics study, G Lei and Y Zhang and HT Gao and XH Cui and HL Yu, JOURNAL OF APPLIED PHYSICS, 133, 155901 (2023). (DOI: 10.1063/5.0142135) (abstract)
Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling, B Minisini and A Soldera, MACROMOLECULAR THEORY AND SIMULATIONS, 32 (2023). (DOI: 10.1002/mats.202300008) (abstract)
Thermal Conductivities of PtX2 (X = S, Se, and Te) Monolayers: A Comprehensive Molecular Dynamics Study, HS Qin and GQ Zhang and K Ren and QX Pei, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8411-8417 (2023). (DOI: 10.1021/acs.jpcc.3c02396) (abstract)
Quantitative tests revealing hydrogen-enhanced dislocation motion in α-iron, LC Huang and DK Chen and DG Xie and SZ Li and Y Zhang and T Zhu and D Raabe and E Ma and J Li and ZW Shan, NATURE MATERIALS, 22, 710-+ (2023). (DOI: 10.1038/s41563-023-01537-w) (abstract)
App-Free Method for Visualization of Polymers in 3D and Augmented Reality, H Roshandel and M Shammami and SY Lin and YP Wong and PL Diaconescu, JOURNAL OF CHEMICAL EDUCATION, 100, 2039-2044 (2023). (DOI: 10.1021/acs.jchemed.2c01131) (abstract)
Analysis of the effect of tool geometry on the cutting process of polycrystalline Fe-Cr-W alloy based on molecular dynamics simulation, TW Zhou and QT Wu and GF Zhao and ZZ Wang and B Guo and H Wu, JOURNAL OF MANUFACTURING PROCESSES, 95, 405-414 (2023). (DOI: 10.1016/j.jmapro.2023.04.029) (abstract)
Semi-hollow LTA zeolite membrane for water permeation in simulated CO2 hydrogenation to methanol, GQ Song and WJ Zhou and C Li and ZG Wang and FY Hu and TC Wang and ZW Li and AJ Tang and MP Harold and SM Liu and S Kawi, JOURNAL OF MEMBRANE SCIENCE, 678, 121666 (2023). (DOI: 10.1016/j.memsci.2023.121666) (abstract)
Transition between a nano-sized prismatic dislocation loop and vacancy cluster in α-iron: An atomic scale study, M Vijendran and R Matsumoto, COMPUTATIONAL MATERIALS SCIENCE, 225, 112195 (2023). (DOI: 10.1016/j.commatsci.2023.112195) (abstract)
Compositional effects on dislocation properties in NiCo and NiFe alloys using atomistic simulations, S Hayakawa and JT Li and J Bommidi and HX Xu, COMPUTATIONAL MATERIALS SCIENCE, 225, 112191 (2023). (DOI: 10.1016/j.commatsci.2023.112191) (abstract)
Atomic-resolution observations of silver segregation in a 111 tilt grain boundary in copper, L Langenohl and T Brink and G Richter and G Dehm and CH Liebscher, PHYSICAL REVIEW B, 107, 134112 (2023). (DOI: 10.1103/PhysRevB.107.134112) (abstract)
Amorphous Zirconia-doped Tantala modeling and simulations using explicit multi-element spectral neighbor analysis machine learning potentials (EME-SNAP), J Jiang and XG Li and AS Mishkin and R Zhang and R Bassiri and JN Fry and MM Fejer and HP Cheng, PHYSICAL REVIEW MATERIALS, 7, 045602 (2023). (DOI: 10.1103/PhysRevMaterials.7.045602) (abstract)
Mechanisms of nucleation and defect growth in undercooled melt containing oxide clusters, S Kavousi and MA Zaeem, ACTA MATERIALIA, 252, 118942 (2023). (DOI: 10.1016/j.actamat.2023.118942) (abstract)
Depolymerization of plastics by means of electrified spatiotemporal heating, Q Dong and AD Lele and XP Zhao and SK Li and SC Cheng and YQ Wang and MJ Cui and M Guo and AH Brozena and Y Lin and TY Li and L Xu and AL Qi and IG Kevrekidis and JG Mei and XJ Pan and DX Liu and YG Ju and LB Hu, NATURE, 616, 488-+ (2023). (DOI: 10.1038/s41586-023-05845-8) (abstract)
Synthesis and mechanical properties of highly structure-controlled Zr- based metallic glasses by thermal rejuvenation technique, W Guo and T Niiyama and R Yamada and M Wakeda and J Saida, JOURNAL OF PHYSICS- CONDENSED MATTER, 35, 154004 (2023). (DOI: 10.1088/1361-648X/acb8a0) (abstract)
Cooperative diffusion in body-centered cubic iron in Earth and super- Earths' inner core conditions, M Ghosh and S Zhang and LM Hu and SX Hu, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 154002 (2023). (DOI: 10.1088/1361-648X/acba71) (abstract)
Effects of location and size of Kirkendall voids on mechanical response of Cu/Sn solder joint under tension, CD Wu and KW Liu, MOLECULAR SIMULATION, 49, 885-892 (2023). (DOI: 10.1080/08927022.2023.2202754) (abstract)
Interfacial thermal resistance calculations for weak solid-liquid atom interactions using equilibrium molecular dynamics, XY Zhang and K Fujiwara and M Shibahara, MOLECULAR SIMULATION, 49, 954-965 (2023). (DOI: 10.1080/08927022.2023.2202763) (abstract)
Insights into the role of water concentrations on nanomechanical behavior of type I collagen-hyaluronan interfaces in annulus fibrosus: A molecular dynamics investigation, S Bhattacharya and DK Dubey, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN BIOMEDICAL ENGINEERING, 39, e3713 (2023). (DOI: 10.1002/cnm.3713) (abstract)
Single-Molecule Structure and Topology of Kinetoplast DNA Networks, PY He and AJ Katan and L Tubiana and C Dekker and D Michieletto, PHYSICAL REVIEW X, 13, 021010 (2023). (DOI: 10.1103/PhysRevX.13.021010) (abstract)
Thermal Conductivity of a Two-Dimensional Diamondene Sheet: A Molecular Study, Y Yang and SC Li and JH Zhao and C Zhang and N Wei, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8247-8255 (2023). (DOI: 10.1021/acs.jpcc.3c00016) (abstract)
The effect of grain boundary on irradiation resistance of CoCrCuFeNi high entropy alloy, R Li and YD Li and Y Liu and Q Peng, COMPUTATIONAL MATERIALS SCIENCE, 225, 112185 (2023). (DOI: 10.1016/j.commatsci.2023.112185) (abstract)
Grain boundary softening from stress assisted helium cavity coalescence in ultrafine-grained tungsten, WS Cunningham and Y Zhang and SL Thomas and O El-Atwani and YQ Wang and JR Trelewicz, ACTA MATERIALIA, 252, 118948 (2023). (DOI: 10.1016/j.actamat.2023.118948) (abstract)
Gaussian approximation potentials for accurate thermal properties of two-dimensional materials, T Kocabas and M Keçeli and A Vázquez- Mayagoitia and C Sevik, NANOSCALE, 15, 8772-8780 (2023). (DOI: 10.1039/d3nr00399j) (abstract)
Computational simulation of self-cleaning carbon-based membranes with zeolite porous structure for desalination, YT Niu and K Meng and S Ming and H Chen and XH Yu and J Rong and XY Li, DIAMOND AND RELATED MATERIALS, 136, 109925 (2023). (DOI: 10.1016/j.diamond.2023.109925) (abstract)
Achieving superb strength in single-phase FCC alloys via maximizing volume misfit, ZT Li and SH Ma and SJ Zhao and WD Zhang and F Peng and Q Li and T Yang and CY Wu and DX Wei and YC Chou and PK Liaw and YF Gao and ZG Wu, MATERIALS TODAY, 63, 108-119 (2023). (DOI: 10.1016/j.mattod.2023.02.012) (abstract)
The critical role of the donor polymer in the stability of high- performance non-fullerene acceptor organic solar cells, YW Wang and J Luke and A Privitera and N Rolland and C Labanti and G Londi and V Lemaur and DTW Toolan and AJ Sneyd and S Jeong and DP Qian and Y Olivier and L Sorace and JS Kim and D Beljonne and Z Li and AJ Gillett, JOULE, 7, 810-829 (2023). (DOI: 10.1016/j.joule.2023.03.002) (abstract)
Collaborative mechanisms boost the nanoscale boiling heat transfer at functionalized gold surfaces, YX Xu and YG Zhou, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 210, 124179 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124179) (abstract)
Restricted CO2/CH4 diffusion in nanopores: A quantitative framework to characterize nanoconfinement effect of shale organic pore, KC Zeng and PX Jiang and RA Xu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 210, 124178 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124178) (abstract)
Mechanism of sluggish diffusion under rough energy landscape, B Xu and J Zhang and YX Xiong and SH Ma and Y Osetsky and SJ Zhao, CELL REPORTS PHYSICAL SCIENCE, 4, 101337 (2023). (DOI: 10.1016/j.xcrp.2023.101337) (abstract)
Molecular Dynamics Simulations of Stretch-Induced Crystal Changes in Crystallized Polyethylene/Carbon Nanotubes Nanocomposites, YH Zhou and J Yang and ZP Zhou and TF Hao and YJ Nie, CHINESE JOURNAL OF POLYMER SCIENCE, 41, 1425-1438 (2023). (DOI: 10.1007/s10118-023-2974-7) (abstract)
Insight into Oxygen Transport in Solid and High-Surface-Area Carbon Supports of Proton Exchange Membrane Fuel Cells, JB You and ZF Zheng and XJ Cheng and HY Li and CH Fu and LX Luo and GH Wei and SY Shen and XH Yan and JL Zhang, ACS APPLIED MATERIALS & INTERFACES, 15, 21457-21466 (2023). (DOI: 10.1021/acsami.3c01631) (abstract)
Liquid-Phase Friction of Two-Dimensional Molybdenum Disulfide at the Atomic Scale, DL Zhang and MZ Huang and LH Klausen and Q Li and SZ Li and MD Dong, ACS APPLIED MATERIALS & INTERFACES, 15, 21595-21601 (2023). (DOI: 10.1021/acsami.3c00221) (abstract)
SiCO Ceramics as Storage Materials for Alkali Metals/Ions: Insights on Structure Moieties from Solid-State NMR and DFT Calculations, E Sic and J Rohrer and E Ricohermoso and K Albe and E Ionescu and R Riedel and H Breitzke and T Gutmann and G Buntkowsky, CHEMSUSCHEM, 16, e202202241 (2023). (DOI: 10.1002/cssc.202202241) (abstract)
Rapid activation of non-oriented mechanophores via shock loading and spallation, BW Hamilton and A Strachan, PHYSICAL REVIEW MATERIALS, 7, 045601 (2023). (DOI: 10.1103/PhysRevMaterials.7.045601) (abstract)
Influence of Curing Agents Molecular Structures on Interfacial Characteristics of Graphene/Epoxy Nanocomposites: A Molecular Dynamics Framework, S Siahtiri and AA Sahraei and AH Mokarizadeh and M Baghani and M Bodaghi and M Baniassadi, MACROMOLECULAR MATERIALS AND ENGINEERING, 308 (2023). (DOI: 10.1002/mame.202300030) (abstract)
A Deep Neural Network Potential to Study the Thermal Conductivity of MnBi2Te4 and Bi2Te3/MnBi2Te4 Superlattice, RJ Qu and YW Lv and ZH Lu, JOURNAL OF ELECTRONIC MATERIALS, 52, 4475-4483 (2023). (DOI: 10.1007/s11664-023-10403-z) (abstract)
Aluminum nanotubes as an efficient catalyst for hydrogen production via thermochemical water splitting: a reactive molecular dynamics simulation, S Kumar and RK Sahu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 13487-13497 (2023). (DOI: 10.1039/d3cp00890h) (abstract)
Insights into the 3D permeable pore structure within novel monodisperse mesoporous silica nanoparticles by cryogenic electron tomography, YD Xia and JF Liu and R Kancharla and JY Li and SM Hatamlee and G Ren and V Semeykina and A Hamed and JJ Kane, NANOSCALE ADVANCES, 5, 2879-2886 (2023). (DOI: 10.1039/d3na00145h) (abstract)
Superior strength-plasticity synergy in a heterogeneous lamellar Ti 2 AlC/TiAl composite with unique interfacial microstructure, P Liu and B Hou and AQ Wang and JP Xie and ZB Wang and F Ye, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 159, 21-32 (2023). (DOI: 10.1016/j.jmst.2023.03.011) (abstract)
Unveiling load carriers between nanoparticles capable of passing through a glassy disordered phase: A theoretical multiscale analysis, Y Kim and J Choi, ACTA MATERIALIA, 252, 118950 (2023). (DOI: 10.1016/j.actamat.2023.118950) (abstract)
Insights into nanoparticle shape transformation by energetic ions, AA Leino and VE Jantunen and P Mota-Santiago and P Kluth and F Djurabekova, SCIENTIFIC REPORTS, 13 (2023). (DOI: 10.1038/s41598-023-33152-9) (abstract)
Graph theory-based structural analysis on density anomaly of silica glass, AR Tan and S Urata and M Yamada and R Gómez-Bombarelli, COMPUTATIONAL MATERIALS SCIENCE, 225, 112190 (2023). (DOI: 10.1016/j.commatsci.2023.112190) (abstract)
Diffusion behavior determined by the new n-body potential in highly immiscible W/Cu system through molecular dynamics simulations, K Wang and X Chen and SY Huang and XY Chen and ZM Wang and Y Huang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 3731-3745 (2023). (DOI: 10.1016/j.jmrt.2023.04.068) (abstract)
Chemical short range order and deformation mechanism of a refractory high entropy alloy HfNbTaZr under nanoindentation: An atomistic study, Y Chen and SW Reng and J Peng and XB Liu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 3588-3598 (2023). (DOI: 10.1016/j.jmrt.2023.04.074) (abstract)
Molecular dynamics study of the tensile properties of gold nanocrystalline films irradiated by gallium Ions, S Xu and XF Fan and CZ Gu and WT Zheng and DJ Singh, JOURNAL OF NUCLEAR MATERIALS, 581, 154448 (2023). (DOI: 10.1016/j.jnucmat.2023.154448) (abstract)
Atomistic insights into bias-induced oxidation on passivated silicon surface through ReaxFF MD simulation, J Gao and XC Luo and WK Xie and Y Qin and RMM Hasan and PF Fan, APPLIED SURFACE SCIENCE, 626, 157253 (2023). (DOI: 10.1016/j.apsusc.2023.157253) (abstract)
Ultraflexible two-dimensional Janus heterostructure superlattice: a novel intrinsic wrinkled structure, K Ren and GQ Zhang and LF Zhang and HS Qin and G Zhang, NANOSCALE, 15, 8654-8661 (2023). (DOI: 10.1039/d3nr00429e) (abstract)
Development of a coarse-grained model for surface-functionalized gold nanoparticles: towards an accurate description of their aggregation behavior, E Petretto and P Campomanes and S Vanni, SOFT MATTER, 19, 3290-3300 (2023). (DOI: 10.1039/d3sm00094j) (abstract)
Super Proton Conductivity Through Control of Hydrogen-Bonding Networks in Flexible Metal-Organic Frameworks, NH Kwon and SH Han and J Kim and ES Cho, SMALL, 19, 2301122 (2023). (DOI: 10.1002/smll.202301122) (abstract)
Optimization of interfacial mixing for thermal transport along Si/Ge heterostructures: A molecular dynamics study, RK Kelayeh and A Rajabpour and E Taheran and Y Bahari, APPLIED SURFACE SCIENCE, 626, 157236 (2023). (DOI: 10.1016/j.apsusc.2023.157236) (abstract)
Quantum mechanical and classical calculation of the transport and relaxation properties of HeMIDLINE HORIZONTAL ELLIPSISCO2 complex using a new PES, E Nemati-Kande and F Aghababaei and S Sadeghi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 13521-13532 (2023). (DOI: 10.1039/d2cp05924j) (abstract)
Transfer Learning Facilitates the Prediction of Polymer-Surface Adhesion Strength, JL Shi and F Albreiki and YJ Colón and S Srivastava and JK Whitmer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4631-4640 (2023). (DOI: 10.1021/acs.jctc.2c01314) (abstract)
Molecular dynamics simulation of thermomechanical fatigue properties of Ni-based single crystal superalloys, WP Wu and ZJ Ding and YL Li and C Yu and GZ Kang, INTERNATIONAL JOURNAL OF FATIGUE, 173, 107667 (2023). (DOI: 10.1016/j.ijfatigue.2023.107667) (abstract)
Dielectric permittivity of C-S-H, SA Hamadouche and T Honorio and T Bore and F Benboudjema and F Daout and E Vourch, CEMENT AND CONCRETE RESEARCH, 169, 107178 (2023). (DOI: 10.1016/j.cemconres.2023.107178) (abstract)
Research on pore closure behavior and microstructure evolution during hot isostatic pressing of Ti6Al4V alloy casting, W Li and Q Xu and YJ Yin and JX Zhou and H Nan, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 24, 3628-3642 (2023). (DOI: 10.1016/j.jmrt.2023.04.027) (abstract)
Analysis of grain-boundary segregation of hydrogen in bcc-Fe polycrystals via a nano-polycrystalline grain-boundary model, K Ito and Y Tanaka and K Tsutsui and H Sawada, COMPUTATIONAL MATERIALS SCIENCE, 225, 112196 (2023). (DOI: 10.1016/j.commatsci.2023.112196) (abstract)
Strain driven anomalous anisotropic enhancement in the thermoelectric performance of monolayer MoS2, S Chaudhuri and A Bhattacharya and AK Das and GP Das and BN Dev, APPLIED SURFACE SCIENCE, 626, 157139 (2023). (DOI: 10.1016/j.apsusc.2023.157139) (abstract)
Microstructure evolution during sintering: discrete element method approach, L Engelke and L Brendel and DE Wolf, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 5022-5032 (2023). (DOI: 10.1111/jace.19131) (abstract)
Shear Responsive Gelation of Aqueous Polyacrylic Acid-co- polyacrylamide: Molecular Mechanism and Tribological Applications, WH Cao and P Ding and Q Ding and CB Liu and W Yu and LL Hu, ACS APPLIED POLYMER MATERIALS, 5, 3247-3255 (2023). (DOI: 10.1021/acsapm.2c02021) (abstract)
The structure and energy of symmetric tilt grain boundaries in tungsten, XR Zheng and XS Kong and XL Li and XY Li and YE Zhang and C Liu, JOURNAL OF NUCLEAR MATERIALS, 581, 154442 (2023). (DOI: 10.1016/j.jnucmat.2023.154442) (abstract)
Structure and thermodynamics of water adsorption in NU-1500-Cr, CH Ho and ML Valentine and ZJ Chen and HM Xie and O Farha and W Xiong and F Paesani, COMMUNICATIONS CHEMISTRY, 6, 70 (2023). (DOI: 10.1038/s42004-023-00870-0) (abstract)
Decoupling effects of C3H3/C4H5/i-C4H5/CN radicals on the formation and growth of aromatics: A ReaxFF molecular dynamics study, P Zhang and H Wu and K Zhang and XL Lv and XB Cheng, JOURNAL OF AEROSOL SCIENCE, 171, 106185 (2023). (DOI: 10.1016/j.jaerosci.2023.106185) (abstract)
Composition effects on thermodynamic properties and interfacial structure in styrene-butadiene rubber: A combined experimental and simulation study, RF Shi and J Ma and XY Song and BC Zhan and XF Xu and SL Zhao and JH He, CHEMICAL ENGINEERING SCIENCE, 275, 118750 (2023). (DOI: 10.1016/j.ces.2023.118750) (abstract)
A nanoscroll robustly formed by self-folding a γ-graphyne ribbon on a CNT, B Song and K Cai and P Jia and QH Qin, COMPUTATIONAL MATERIALS SCIENCE, 225, 112163 (2023). (DOI: 10.1016/j.commatsci.2023.112163) (abstract)
Combining MD-LAMMPS and MC-McChasy2 codes for dislocation simulations of Ni single crystal structure, C Mieszczynski and P Jozwik and K Skrobas and K Stefanska-Skrobas and R Ratajczak and J Jagielski and F Garrido and E Wyszkowska and A Azarov and K Lorenz and E Alves, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 540, 38-44 (2023). (DOI: 10.1016/j.nimb.2023.04.010) (abstract)
Pyro-layered heterostructured nanosheet membrane for hydrogen separation, RX Wang and JH Qian and XF Chen and ZX Low and Y Chen and HY Ma and HA Wu and CM Doherty and D Acharya and ZL Xie and MR Hill and W Shen and FC Wang and HT Wang, NATURE COMMUNICATIONS, 14, 2161 (2023). (DOI: 10.1038/s41467-023-37932-9) (abstract)
Simple and efficient algorithms based on Volterra equations to compute memory kernels and projected cross-correlation functions from molecular dynamics, A Obliger, JOURNAL OF CHEMICAL PHYSICS, 158, 144101 (2023). (DOI: 10.1063/5.0143707) (abstract)
Kinetic reconstruction of free energies as a function of multiple order parameters, Y Goswami and S Sastry, JOURNAL OF CHEMICAL PHYSICS, 158, 144502 (2023). (DOI: 10.1063/5.0144338) (abstract)
Constant Potential and Constrained Charge Ensembles for Simulations of Conductive Electrodes, SR Tee and DJ Searles, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 2758-2768 (2023). (DOI: 10.1021/acs.jctc.3c00153) (abstract)
Effects of Structure Defects on Thermal Transport at the Graphene-Water Interface, XL Zhang and H Chen and DG Qiao and M Yang, ADVANCED MATERIALS INTERFACES, 10, 2202518 (2023). (DOI: 10.1002/admi.202202518) (abstract)
Influence of the twin boundary and Cr segregation on the spalling of Ni-base alloys by large-scale molecular dynamic simulations, HW Zhu and K Wang and SF Xiao and XF Li and WY Hu, JOURNAL OF APPLIED PHYSICS, 133, 145901 (2023). (DOI: 10.1063/5.0140793) (abstract)
Topological Data analysis of Ion Migration Mechanism, R Sato and K Akagi and S Takagi and K Sau and K Kisu and H Li and SI Orimo, JOURNAL OF CHEMICAL PHYSICS, 158, 144116 (2023). (DOI: 10.1063/5.0143387) (abstract)
Multifunctional hyperbranched prepolymers with tailored degree of methylation and methacrylation, N Neumann and S Thinius and G Abels and A Hartwig and K Koschek and L Boskamp, POLYMER, 276, 125886 (2023). (DOI: 10.1016/j.polymer.2023.125886) (abstract)
Water transport in reverse osmosis membranes is governed by pore flow, not a solution-diffusion mechanism, L Wang and JL He and M Heiranian and HQ Fan and LF Song and Y Li and M Elimelech, SCIENCE ADVANCES, 9, eadf8488 (2023). (DOI: 10.1126/sciadv.adf8488) (abstract)
Investigation of the atomic-level microstructural evolution of quadruple-fused α/β titanium particles during sintering, Y Gao and Q Xie and TH Gao and WS Yang and LX Li and YT Liu and YC Liang and Q Chen and Z Tian, JOURNAL OF MOLECULAR LIQUIDS, 381, 121753 (2023). (DOI: 10.1016/j.molliq.2023.121753) (abstract)
Spall damage of solution-treated hot-rolled Inconel 718 superalloy under plate impact, J Xu and S Guo and XY Liu and S Hu and N Zhang and L Lu and B Li and S Luo, JOURNAL OF ALLOYS AND COMPOUNDS, 952, 170090 (2023). (DOI: 10.1016/j.jallcom.2023.170090) (abstract)
Multiscale modeling of irradiation-induced defect evolution in BCC multi principal element alloys, YX Xiong and J Zhang and SH Ma and SS Huang and B Xu and SJ Zhao, JOURNAL OF ALLOYS AND COMPOUNDS, 953, 170084 (2023). (DOI: 10.1016/j.jallcom.2023.170084) (abstract)
A molecular investigation on the effects of OMEX addition on soot inception of diesel pyrolysis, ZH Xing and MW Yu and C Chen and X Jiang, FUEL, 346, 128357 (2023). (DOI: 10.1016/j.fuel.2023.128357) (abstract)
Interactions between Rigid Polyelectrolytes Mediated by Ordering and Orientation of Multivalent Nonspherical Ions in Salt Solutions, H Vahid and A Scacchi and M Sammalkorpi and T Ala-Nissila, PHYSICAL REVIEW LETTERS, 130, 158202 (2023). (DOI: 10.1103/PhysRevLett.130.158202) (abstract)
Helium focused ion beam induced subsurface damage on Si and SiC substrates: experiments and generative deep neural network modeling via position-dependent input, QH Chen and MA Gosalvez and Q Li and Y Xing, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 3363-3382 (2023). (DOI: 10.1016/j.jmrt.2023.03.229) (abstract)
SchNetPack 2.0: A neural network toolbox for atomistic machine learning, KT Schuett and SSP Hessmann and NWA Gebauer and J Lederer and M Gastegger, JOURNAL OF CHEMICAL PHYSICS, 158, 144801 (2023). (DOI: 10.1063/5.0138367) (abstract)
Understanding How Metal-Ligand Coordination Enables Solvent Free Ionic Conductivity in PDMS, XY Zhang and JY Dai and M Tepermeister and Y Deng and JJ Yeo and MN Silberstein, MACROMOLECULES, 56, 3119-3131 (2023). (DOI: 10.1021/acs.macromol.2c02519) (abstract)
Pressure-Controlled Layer-by-Layer to Continuous Oxidation of ZrS2(001) Surface, LQ Yang and R Jaramillo and RK Kalia and A Nakano and P Vashishta, ACS NANO, 17, 7576-7583 (2023). (DOI: 10.1021/acsnano.2c12724) (abstract)
Detecting Liquid-Liquid Phase Separations Using Molecular Dynamics Simulations and Spectral Clustering, M Farshad and MJ DelloStritto and A Sum and V Carneval, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 3682-3689 (2023). (DOI: 10.1021/acs.jpcb.3c00805) (abstract)
Phase behaviour of mixtures of charged soft disks and spheres, V Mazzilli and K Satoh and G Saielli, SOFT MATTER, 19, 3311-3324 (2023). (DOI: 10.1039/d3sm00223c) (abstract)
Buckling and Interfacial Deformation of Fluorescent Poly(N-isopropylacrylamide) Microgel Capsules, F Hagemans and F Camerin and N Hazra and J Lammertz and F Dux and G Del Monte and OV Laukkanen and JJ Crassous and E Zaccarelli and W Richtering, ACS NANO, 17, 7257-7271 (2023). (DOI: 10.1021/acsnano.2c10164) (abstract)
A machine learning methodology to investigate the lattice thermal conductivity of defected PbTe, M Qin and XM Zhang and JB Zhu and YM Yang and ZY Ti and YL Shen and XL Wang and XB Liu and YS Zhang, JOURNAL OF MATERIALS CHEMISTRY A, 11, 10612-10627 (2023). (DOI: 10.1039/d3ta00845b) (abstract)
Dislocation-assisted diffusion-mediated atomic reshuffling in the Kolbe mechanism for micro-twinning in Ni-based superalloys from molecular dynamics simulation, VV Borovikov and MI Mendelev and TM Smith and JW Lawson, SCRIPTA MATERIALIA, 232, 115475 (2023). (DOI: 10.1016/j.scriptamat.2023.115475) (abstract)
Phonon thermal transport in two-dimensional PbTe monolayers via extensive molecular dynamics simulations with a neuroevolution potential, WH Sha and X Dai and SY Chen and BL Yin and FL Guo, MATERIALS TODAY PHYSICS, 34, 101066 (2023). (DOI: 10.1016/j.mtphys.2023.101066) (abstract)
Tetra-penta-deca-hexagonal-graphene (TPDH-graphene) hydrogenation patterns: dynamics and electronic structure, CC Oliveira and M Medina and DS Galvao and PAS Autreto, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 13088-13093 (2023). (DOI: 10.1039/d3cp00186e) (abstract)
A physically-based constitutive model for a novel heat resistant martensitic steel under different cyclic loading modes: Microstructural strengthening mechanisms, K Song and KM Wang and L Zhao and LY Xu and NS Ma and YD Han and KD Hao and LB Zhang and YL Gao, INTERNATIONAL JOURNAL OF PLASTICITY, 165, 103611 (2023). (DOI: 10.1016/j.ijplas.2023.103611) (abstract)
A neural network model for high entropy alloy design, J Wang and H Kwon and HS Kim and BJ Lee, NPJ COMPUTATIONAL MATERIALS, 9, 60 (2023). (DOI: 10.1038/s41524-023-01010-x) (abstract)
Orientation order of a nonpolar molecular fluid compressed into a nanosmall space, D Wang and M Lippmann and J Gaeding and A Ehnes and D Novikov and R Meissner and OH Seeck, NANOSCALE, 15, 8019-8028 (2023). (DOI: 10.1039/d2nr06330a) (abstract)
Molecular dynamics simulation of phase transformation and wear behavior of Ni35Al30Co35 high temperature shape memory alloy, GT Li and TY Yu and P Wu and MJ Chen, WEAR, 522, 204849 (2023). (DOI: 10.1016/j.wear.2023.204849) (abstract)
Active learning strategies for atomic cluster expansion models, Y Lysogorskiy and A Bochkarev and M Mrovec and R Drautz, PHYSICAL REVIEW MATERIALS, 7, 043801 (2023). (DOI: 10.1103/PhysRevMaterials.7.043801) (abstract)
Automated calculations of exchange magnetostriction, P Nieves and S Arapan and S Zhang and AP Kadzielawa and R Zhang and D Legut, COMPUTATIONAL MATERIALS SCIENCE, 224, 112158 (2023). (DOI: 10.1016/j.commatsci.2023.112158) (abstract)
Modular development of deep potential for complex solid solutions, J Wu and JY Yang and LY Ma and LF Zhang and S Liu, PHYSICAL REVIEW B, 107, 144102 (2023). (DOI: 10.1103/PhysRevB.107.144102) (abstract)
Ring compaction as a mechanism of densification in amorphous silica, PS Salmon and A Zeidler and M Shiga and Y Onodera and S Kohara, PHYSICAL REVIEW B, 107, 144203 (2023). (DOI: 10.1103/PhysRevB.107.144203) (abstract)
Fast proper orthogonal descriptors for many-body interatomic potentials, NC Nguyen, PHYSICAL REVIEW B, 107, 144103 (2023). (DOI: 10.1103/PhysRevB.107.144103) (abstract)
Molecular dynamics investigation of the effect of ammonia on coal pyrolysis and the nitrogen transformation, MW Yu and X Yu and DX Yu and X Jiang, ENERGY CONVERSION AND MANAGEMENT, 285, 117006 (2023). (DOI: 10.1016/j.enconman.2023.117006) (abstract)
On ionic transport through pores in a borophene-graphene membrane, A Kochaev and K Katin and M Maslov, MATERIALS TODAY CHEMISTRY, 30, 101512 (2023). (DOI: 10.1016/j.mtchem.2023.101512) (abstract)
Fundamental abrasive contact at high speeds: Scratch testing in experiment and simulation, M Varga and AMV Cervellón and S Leroch and SJ Eder and H Rojacz and MR Ripoll, WEAR, 522, 204696 (2023). (DOI: 10.1016/j.wear.2023.204696) (abstract)
Bauschinger effect on wear of cold-worked Cu and Mg-A study combining molecular dynamics modeling and experimental investigation, Y Tang and A Kumar and DL Chen and DY Li and QY Li and W Li, WEAR, 522, 204726 (2023). (DOI: 10.1016/j.wear.2023.204726) (abstract)
?ngstrom-Depth Resolution with Chemical Specificity at the Liquid-Vapor Interface, R Dupuy and J Filser and C Richter and T Buttersack and F Trinter and S Gholami and R Seidel and C Nicolas and J Bozek and D Egger and H Oberhofer and S Thürmer and U Hergenhahn and K Reuter and B Winter and H Bluhm, PHYSICAL REVIEW LETTERS, 130, 156901 (2023). (DOI: 10.1103/PhysRevLett.130.156901) (abstract)
Piezoelectric and dielectric constants of topologically defected boron nitride nanotubes, SH Yang, DALTON TRANSACTIONS, 52, 5895-5908 (2023). (DOI: 10.1039/d3dt00678f) (abstract)
Graph Neural Network Guided Evolutionary Search of Grain Boundaries in 2D Materials, JA Zhang and A Koneru and SKRS Sankaranarayanan and CM Liffey, ACS APPLIED MATERIALS & INTERFACES, 15, 20520-20530 (2023). (DOI: 10.1021/acsami.3c01161) (abstract)
Li ion diffusion behavior of Li3OCl solid-state electrolytes with different defect structures: insights from the deep potential model, Z Zhang and ZY Ma and Y Pei, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 13297-13307 (2023). (DOI: 10.1039/d2cp06073f) (abstract)
Effects of temperature on the deformation of 6H-SiC during nanoscratching, ZH Wu and LC Zhang and SY Yang and CH Wu and KM Xu and DZ Zheng, WEAR, 523, 204843 (2023). (DOI: 10.1016/j.wear.2023.204843) (abstract)
Superior mechanical properties of multilayer covalent-organic frameworks enabled by rationally tuning molecular interlayer interactions, QY Fang and ZQ Pang and Q Ai and YF Liu and TS Zhai and D Steinbach and GH Gao and YF Zhu and T Li and J Lou, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2208676120 (2023). (DOI: 10.1073/pnas.2208676120) (abstract)
Effect of local chemical order on the irradiation- induced defect evolution in CrCoNi medium- entropy alloy, Z Zhang and ZX Su and BZ Zhang and Q Yu and J Ding and T Shi and CY Lu and RO Ritchie and E Ma, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2218673120 (2023). (DOI: 10.1073/pnas.2218673120) (abstract)
Supercritical fluids behave as complex networks, F Simeski and M Ihme, NATURE COMMUNICATIONS, 14, 1996 (2023). (DOI: 10.1038/s41467-023-37645-z) (abstract)
Influence of Host-Framework Flexibility on Gas Transport Properties of Nanosheets and Finite-Size Nanomaterials, CC Zuluaga-Bedoya and SK Bhatia, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 7445-7460 (2023). (DOI: 10.1021/acs.jpcc.2c08833) (abstract)
Constraints on Knot Insertion, Not Internal Jamming, Control Polycatenane Translocation Dynamics through Crystalline Pores, ZF Wang and RM Ziolek and M Tsige, MACROMOLECULES, 56, 3238-3245 (2023). (DOI: 10.1021/acs.macromol.2c02565) (abstract)
Peripherally "tertiary butyl ester" functionalized bipyridine cored dendrons: from synthesis and characterization to molecular dynamic simulation study, L Raju and SJ Nikkhah and M Vandichel and E Rajkumar, NEW JOURNAL OF CHEMISTRY, 47, 8913-8924 (2023). (DOI: 10.1039/d3nj00335c) (abstract)
Tailoring planar slip to achieve pure metal-like ductility in body- centred-cubic multi-principal element alloys, L Wang and J Ding and SS Chen and K Jin and QH Zhang and JX Cui and BP Wang and B Chen and TY Li and Y Ren and SJ Zheng and KS Ming and WJ Lu and JH Hou and G Sha and J Liang and L Wang and YF Xue and E Ma, NATURE MATERIALS, 22, 950-+ (2023). (DOI: 10.1038/s41563-023-01517-0) (abstract)
Monitoring the melting behavior of boron nanoparticles using a neural network potential, XY Chang and QZ Chu and DP Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12841-12853 (2023). (DOI: 10.1039/d3cp00571b) (abstract)
Initial stage of titanium oxidation in Ti/CuO thermites: a molecular dynamics study using ReaxFF forcefields, H Jabraoui and A Esteve and SW Hong and C Rossi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 11268-11277 (2023). (DOI: 10.1039/d3cp00032j) (abstract)
An in silico osmotic pressure approach allows characterization of pressure-area isotherms of lipid monolayers at low molecular areas, J Prabhu and AP Singh and S Vanni, SOFT MATTER, 19, 3377-3385 (2023). (DOI: 10.1039/d2sm01419j) (abstract)
Competition between phonon-vacancy and four-phonon scattering in cubic boron arsenide by machine learning interatomic potential, JL Tang and GT Li and Q Wang and JZ Zheng and L Cheng and RQ Guo, PHYSICAL REVIEW MATERIALS, 7, 044601 (2023). (DOI: 10.1103/PhysRevMaterials.7.044601) (abstract)
Role of rejuvenator properties in determining the activation effects on aged asphalt based on molecular simulations, CH Bao and CF Zheng and Y Xu and L Nie and YH Wang, JOURNAL OF CLEANER PRODUCTION, 405, 136970 (2023). (DOI: 10.1016/j.jclepro.2023.136970) (abstract)
Sputtering of coinage metals with bismuth cluster ions: Experiment and computer simulation, A Tolstoguzov and AE Ieshkin and IK Gainullin and P Mazarov, VACUUM, 213, 112070 (2023). (DOI: 10.1016/j.vacuum.2023.112070) (abstract)
Evaluation of the BET and GAB models for interpretation of soil water isotherms: A molecular simulation study, YJ Wang and LM Hu, COMPUTERS AND GEOTECHNICS, 159, 105454 (2023). (DOI: 10.1016/j.compgeo.2023.105454) (abstract)
Integrated effect of bulk cations on nano-confined reactivity of clay- intercalated subnanoscale zero-valent iron in water-tetrahydrofuran mixtures, K Yu and YN Lv and HW Jiang and HM Li and PH Shao and LM Yang and H Shi and Z Ren and C Liu and XB Luo, JOURNAL OF HAZARDOUS MATERIALS, 453, 131347 (2023). (DOI: 10.1016/j.jhazmat.2023.131347) (abstract)
The selective heating effect of microwave irradiation on a binary mixture of water and polyethylene oxide: a molecular dynamics simulation approach, JH Chen and MJ Warner and B Sikora and D Kiddle and D Coverdell and O Allam and PA Kohl and SS Jang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12522-12531 (2023). (DOI: 10.1039/d3cp00349c) (abstract)
Complex strengthening mechanisms in nanocrystalline Ni-Mo alloys revealed by a machine-learning interatomic potential, XG Li and Q Zhang and SH Liu and J Shuai, JOURNAL OF ALLOYS AND COMPOUNDS, 952, 169964 (2023). (DOI: 10.1016/j.jallcom.2023.169964) (abstract)
Nanostructure-property relation of σ5 grain boundary in HfNbZrTi high- entropy alloy under shear, JY Li and YH Wu and ZW Bai and WS Yu and SP Shen, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08443-1) (abstract)
Multi-scale simulation of the fracture behavior of non-stoichiometric gadolinia-doped ceria solid electrolytes under the coupled mechanical and electrochemical field, WF Guo and TY Guan and ZQ Yang and JY Liu and RZ Huang and Y Sun, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 100, 104989 (2023). (DOI: 10.1016/j.euromechsol.2023.104989) (abstract)
Engineering Peculiar Cathode Electrolyte Interphase toward Sustainable and High-Rate Li-S Batteries, CD Qiu and YC Hu and KW Cao and XJ Wu and BH Huang and J Liu and YX Wang and LB Luo and D Gu and XP Ai and YL Cao and SL Chen and FS Ke, ADVANCED ENERGY MATERIALS, 13 (2023). (DOI: 10.1002/aenm.202300229) (abstract)
Dynamic Observation of the Coulomb Explosion and Field Evaporation of a Few-Layer Graphene Nanoribbon, JK Wei and QH Xu and Z Xu and WL Wang and S Meng and XD Bai, SMALL, 19 (2023). (DOI: 10.1002/smll.202300226) (abstract)
New Atomistic Insights on the Chemical Mechanical Polishing of Silica Glass with Ceria Nanoparticles, L Brugnoli and K Miyatani and M Akaji and S Urata and A Pedone, LANGMUIR, 39, 5527-5541 (2023). (DOI: 10.1021/acs.langmuir.3c00304) (abstract)
ρ-CP: Open source dislocation density based crystal plasticity framework for simulating temperature- and strain rate-dependent deformation, A Patra and S Chaudhary and N Pai and T Ramgopal and S Khandelwal and A Rao and DL McDowell, COMPUTATIONAL MATERIALS SCIENCE, 224, 112182 (2023). (DOI: 10.1016/j.commatsci.2023.112182) (abstract)
Morphology engineering of biomass-derived porous carbon from 3D to 2D towards boosting capacitive charge storage capability, BC Xue and JH Xu and Y Feng and MY Ma and R Xiao and XF Wang, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 642, 736-746 (2023). (DOI: 10.1016/j.jcis.2023.03.200) (abstract)
Dislocation reactions dominated pop-in events in nanoindentation of Ni- based single crystal superalloys, ZW Zhang and W Cai and YH Feng and GH Duan and J Wang and J Wang and R Yang and P Xiao and FJ Ke and CS Lu, MATERIALS CHARACTERIZATION, 200, 112883 (2023). (DOI: 10.1016/j.matchar.2023.112883) (abstract)
Effect of molecular aspect ratio on structure, dynamics and phase stability of thermotropic liquid crystals studied by molecular dynamics simulation, SS Hoseini and L Separdar and H Izadneshan, SOLID STATE COMMUNICATIONS, 366, 115147 (2023). (DOI: 10.1016/j.ssc.2023.115147) (abstract)
Stability and structure of multiply occupied sII CO2 clathrate hydrates: A possibility for carbon capturing, MJ Li and BB Chen and KH Li and YC Song and MJ Yang, JOURNAL OF MOLECULAR LIQUIDS, 380, 121746 (2023). (DOI: 10.1016/j.molliq.2023.121746) (abstract)
Subcontinuum scale analysis of diamond lattice films through spatial multi-level coarsening method, B Goh and J Choi, THIN-WALLED STRUCTURES, 187, 110738 (2023). (DOI: 10.1016/j.tws.2023.110738) (abstract)
Wide-Humidity Range Applicable, Anti-Freezing, and Healable Zwitterionic Hydrogels for Ion-Leakage-Free Iontronic Sensors, YQ Zhao and N Yang and X Chu and FC Sun and MU Ali and Y Zhang and B Yang and YL Cai and MY Liu and N Gasparini and JX Zheng and CH Zhang and CF Guo and H Meng, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202211617) (abstract)
Uncovering the bridging role of slow atoms in unusual caged dynamics and β-relaxation of binary metallic glasses, YX Chen and SD Feng and XQ Lu and SP Pan and CQ Xia and LM Wang, JOURNAL OF CHEMICAL PHYSICS, 158, 134511 (2023). (DOI: 10.1063/5.0146108) (abstract)
Improving the prediction of glassy dynamics by pinpointing the local cage, RM Alkemade and F Smallenburg and L Filion, JOURNAL OF CHEMICAL PHYSICS, 158, 134512 (2023). (DOI: 10.1063/5.0144822) (abstract)
Small bimetallic clusters Agn-1M (M = Au, Co, Cu, Ni, Pd, Pt; n=3, 9, 15): Density functional theory and genetic algorithm*, N Zaman and G Roberts and J von der Heyde and A Kara, SURFACE SCIENCE, 733, 122290 (2023). (DOI: 10.1016/j.susc.2023.122290) (abstract)
Theoretical and mechanistic insights into control factor-assisted CO2 mineralization with olivine, JH Lee and JC Kim and J Lee and SH Oh and SW Lee and BY Choi and SK Kwak, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 122, 241-250 (2023). (DOI: 10.1016/j.jiec.2023.02.025) (abstract)
A molecular dynamics study on the influence of vacancies and interstitial helium on mechanical properties of tungsten, CLM Petersson and A Fredriksson and S Melin and A Ahadi and P Hansson, JOURNAL OF NUCLEAR MATERIALS, 580, 154378 (2023). (DOI: 10.1016/j.jnucmat.2023.154378) (abstract)
Exploring the effect of intra-chain rigidity on mixed-gas separation performance of a Triptycene-Tro?ger?s base ladder polymer (PIM-Trip-TB) by atomistic simulations, M Balcik and YG Wang and I Pinnau, JOURNAL OF MEMBRANE SCIENCE, 677, 121614 (2023). (DOI: 10.1016/j.memsci.2023.121614) (abstract)
A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces, and nanoparticles, J Kloppenburg and LB Pártay and H Jónsson and MA Caro, JOURNAL OF CHEMICAL PHYSICS, 158, 134704 (2023). (DOI: 10.1063/5.0143891) (abstract)
A comprehensive modeling approach for polymorph selection in Lennard- Jones crystallization, PS Bulutoglu and AS Zalte and NK Nere and D Ramkrishna and DS Corti, JOURNAL OF CHEMICAL PHYSICS, 158, 134505 (2023). (DOI: 10.1063/5.0139476) (abstract)
Self-Ordering of Buckling, Bending, and Bumping Beams, A Guerra and AC Slim and DP Holmes and O Kodio, PHYSICAL REVIEW LETTERS, 130, 148201 (2023). (DOI: 10.1103/PhysRevLett.130.148201) (abstract)
High-efficiency stretchable light-emitting polymers from thermally activated delayed fluorescence, W Liu and C Zhang and R Alessandri and BT Diroll and Y Li and HY Liang and XC Fan and K Wang and HM Cho and YD Liu and YH Dai and Q Su and N Li and SS Li and S Wai and Q Li and SY Shao and LX Wang and J Xu and XH Zhang and DV Talapin and JJ de Pablo and SH Wang, NATURE MATERIALS, 22, 737-+ (2023). (DOI: 10.1038/s41563-023-01529-w) (abstract)
A Systematic Approach to Understanding and Optimizing the CO2 Capture Performance of Triamine-Functionalized Mesoporous Silica with Amine Blends Molecular Simulations, H Al Araj and D Bahamon and KSK Reddy and LF Vega and GN Karanikolos, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 7410-7424 (2023). (DOI: 10.1021/acs.jpcc.2c08453) (abstract)
Displacement cascades database from molecular dynamics simulations in tungsten, LX Liu and RY Qiu and YC Chen and MX Jiang and N Gao and BW Huang and F Gao and WY Hu and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 580, 154415 (2023). (DOI: 10.1016/j.jnucmat.2023.154415) (abstract)
Phononic origin of strain-controlled friction force, Y Dong and WB Hui and FM Lian and YS Ding, TRIBOLOGY INTERNATIONAL, 184, 108474 (2023). (DOI: 10.1016/j.triboint.2023.108474) (abstract)
Development of multiscale ultra-coarse-grained models for the SARS- CoV-2 virion from cryo-electron microscopy data, FY Li and YW Zhang and F Xia and X Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12882-12890 (2023). (DOI: 10.1039/d3cp00093a) (abstract)
Multiscale Acoustic Properties of Nanoporous Materials: From Microscopic Dynamics to Mechanics and Wave Propagation, A Sam and MB Alvarez and R Venegas and B Coasne, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 7471-7483 (2023). (DOI: 10.1021/acs.jpcc.3c00060) (abstract)
Performance enhancement of nanoscale heat pipe with hydrophilic/hydrophobic pattern, W Deng and TQ Wang and JT Chen and SH He and KJ Dong and JY Zhao, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 144, 106767 (2023). (DOI: 10.1016/j.icheatmasstransfer.2023.106767) (abstract)
Twisting Dynamics of Large Lattice-Mismatch van der Waals Heterostructures, MZ Liao and A Silva and LJ Du and P Nicolini and VEP Claerbout and D Kramer and R Yang and DX Shi and T Polcar and GY Zhang, ACS APPLIED MATERIALS & INTERFACES, 15, 19616-19623 (2023). (DOI: 10.1021/acsami.3c00558) (abstract)
Atomistic investigation of the mechanical and tribological responses of the ferrite-cementite interface with a Bagaryatskii orientation, DP Hua and QS Xia and YR Shi and Q Zhou and S Li and XT Deng and HF Wang and ZD Wang, TRIBOLOGY INTERNATIONAL, 184, 108480 (2023). (DOI: 10.1016/j.triboint.2023.108480) (abstract)
Multiscale analysis of nano-powder compaction process using the FEM-MD technique, AR Khoei and AR Sameti and H Mofatteh, POWDER TECHNOLOGY, 423, 118507 (2023). (DOI: 10.1016/j.powtec.2023.118507) (abstract)
Complex Strain Scapes in Reconstructed Transition-Metal Dichalcogenide Moire Superlattices, A Rodríguez and J Varillas and G Haider and M Kalbác and O Frank, ACS NANO, 17, 7787-7796 (2023). (DOI: 10.1021/acsnano.3c00609) (abstract)
Tensile and Compressive Behavior of CHC-Reinforced Copper using Molecular Dynamics, B Faria and N Silvestre and JNC Lopes, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202300147) (abstract)
Interfacial properties of square-well chains from molecular dynamics simulation, J Algaba and A Morales-Aragon and C Romero-Guzman and P Gomez-alvarez and FJ Blas, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2023.2195022) (abstract)
Analyzing and Predicting the Viscosity of Polymer Nanocomposites in the Conditions of Temperature, Shear Rate, and Nanoparticle Loading with Molecular Dynamics Simulations and Machine Learning, H Tian and YY Gao and LQ Zhang and HX Li and YW Chen and S Xiao and XY Zhao, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 3596-3605 (2023). (DOI: 10.1021/acs.jpcb.3c01697) (abstract)
Pressure-Induced Stability of Methane Hydrate from Machine Learning Force Field Simulations, K Luo and YD Shen and J Li and Q An, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 7071-7077 (2023). (DOI: 10.1021/acs.jpcc.2c09121) (abstract)
Energetic and Structural Characterizations of the PET-Water Interface as a Key Step in Understanding Its Depolymerization, P Fayon and J Devemy and C Emeriau-Viard and K Ballerat-Busserolles and F Goujon and A Dequidt and A Marty and P Hauret and P Malfreyt, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 3543-3555 (2023). (DOI: 10.1021/acs.jpcb.3c00600) (abstract)
Effect of amorphous complexions on plastic deformation of nanolayered composites, Z Yan and ZR Liu and BA Yao and Q An and RF Zhang and SJ Zheng, SCRIPTA MATERIALIA, 231, 115470 (2023). (DOI: 10.1016/j.scriptamat.2023.115470) (abstract)
Hierarchical lath colonies induced by dislocation rearrangement improve thermal cyclic stability of NiTi shape memory alloy, KF Xu and J Luo and ZS Yang and MQ Li, SCRIPTA MATERIALIA, 231, 115469 (2023). (DOI: 10.1016/j.scriptamat.2023.115469) (abstract)
Investigation of the heat transport in intersected graphene, BC Wang and W Shao and Q Cao and Z Cui, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 209, 124162 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124162) (abstract)
Thermomechanical characteristics of green nanofibers made from polylactic acid: An insight into tensile behavior via molecular dynamics simulation, R Izadi and M Tuna and P Trovalusci and N Fantuzzi, MECHANICS OF MATERIALS, 181, 104640 (2023). (DOI: 10.1016/j.mechmat.2023.104640) (abstract)
Role of temperature and preexisting dislocation network on the shock compression of copper crystals, IA Bryukhanov, INTERNATIONAL JOURNAL OF PLASTICITY, 165, 103599 (2023). (DOI: 10.1016/j.ijplas.2023.103599) (abstract)
Molecular dynamics simulation of CO2-oil miscible fluid distribution and flow within nanopores, L Yuan and Y Zhang and SZ Liu and JR Zhang and YC Song, JOURNAL OF MOLECULAR LIQUIDS, 380, 121769 (2023). (DOI: 10.1016/j.molliq.2023.121769) (abstract)
Separation of ion component from solid hydrocarbon materials laser ablation, L Yun-Jie and T Tao and Z Bin and Z Jian, ACTA PHYSICA SINICA, 72, 075201 (2023). (DOI: 10.7498/aps.72.20230013) (abstract)
Elastogranular sheets, A Guerra and DP Holmes, MATTER, 6, 1217-1230 (2023). (DOI: 10.1016/j.matt.2023.01.029) (abstract)
Mesoscale modeling to study isolated asphaltene agglomerates, FH Nie and W Jian and ZC Yu and CL Chow and D Lau, CONSTRUCTION AND BUILDING MATERIALS, 379, 131249 (2023). (DOI: 10.1016/j.conbuildmat.2023.131249) (abstract)
Colloidal superionic conductors, YE Lin and MO de la Cruz, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2300257120 (2023). (DOI: 10.1073/pnas.2300257120) (abstract)
Investigation of physio-mechanical properties of cross-linked Bis- GMA/TEGDMA dental resins: A molecular dynamics study, QQ Tan and B Li and ZZ Wang and QB Chen, MATERIALS TODAY COMMUNICATIONS, 35, 105926 (2023). (DOI: 10.1016/j.mtcomm.2023.105926) (abstract)
Atomistic modeling of the mechanical properties: the rise of machine learning interatomic potentials, B Mortazavi and XY Zhuang and T Rabczuk and AV Shapeev, MATERIALS HORIZONS, 10, 1956-1968 (2023). (DOI: 10.1039/d3mh00125c) (abstract)
Surface Tension of Organophosphorus Compounds: Sarin and its Surrogates, EV Ivanova and A Vasudevan and EI Senyurt and M Schoenitz and AF Khalizov and EL Dreizin and GY Gor, LANGMUIR, 39, 5569-5578 (2023). (DOI: 10.1021/acs.langmuir.3c00460) (abstract)
Water-Structure-Specific Entropic Dominance in the Filling of Boron Nitride Nanotubes, BS Chava and GR Chandel and S Das, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 7009-7018 (2023). (DOI: 10.1021/acs.jpcc.3c01198) (abstract)
Variation of Spring Stiffness, Monomeric Friction, and Brownian Intensity in the Simulation System of Unentangled Melt under Steady Flow, NF Jiang and E van Ruymbeke, MACROMOLECULES, 56, 2911-2929 (2023). (DOI: 10.1021/acs.macromol.2c02458) (abstract)
Molecular Insights into the Effect of Crystal Planes on Droplet Wetting, S Chatterjee and A Singh and M Chakraborty, LANGMUIR, 39, 4789-4798 (2023). (DOI: 10.1021/acs.langmuir.3c00167) (abstract)
Molecular Dynamics Simulation Prediction of the Partitioning Constants (KH, Kiw, Kia) of 82 Legacy and Emerging Organic Contaminants at the Water-Air Interface, AC Lemay and EJ Sontarp and D Martinez and P Maruri and R Mohammed and R Neapole and M Wiese and JAR Willemsen and IC Bourg, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 57, 6296-6308 (2023). (DOI: 10.1021/acs.est.3c00267) (abstract)
How Regiochemistry Influences Aggregation Behavior and Charge Transport in Conjugated Organosulfur Polymer Cathodes for Lithium-Sulfur Batteries, Y Schütze and D Gayen and K Palczynski and RD Silva and Y Lu and M Tovar and P Partovi-Azar and A Bande and J Dzubiella, ACS NANO, 17, 7889-7900 (2023). (DOI: 10.1021/acsnano.3c01523) (abstract)
A localized stress field approach for calculating the critical stress intensity factor for an isotropic solid at atomistic scale, A Singh and G Singh, MECHANICS OF MATERIALS, 181, 104632 (2023). (DOI: 10.1016/j.mechmat.2023.104632) (abstract)
Origin of metallic-like behavior in disordered carbon nano-onions, K Cernevics and M Fuechsle and M Broome and M Choucair and OV Yazyev, CARBON, 208, 303-310 (2023). (DOI: 10.1016/j.carbon.2023.03.056) (abstract)
Compartmentalization with nuclear landmarks yields random, yet precise, genome organization, K Kamat and ZH Lao and YF Qi and YC Wang and J Ma and B Zhang, AUTOMATION IN CONSTRUCTION, 150, 1376-1389 (2023). (DOI: 10.1016/j.bpj.2023.03.003) (abstract)
Graph neural networks predict energetic and mechanical properties for models of solid solution metal alloy phases, ML Pasini and GS Jung and S Irle, COMPUTATIONAL MATERIALS SCIENCE, 224, 112141 (2023). (DOI: 10.1016/j.commatsci.2023.112141) (abstract)
Multiscale nanoindentation modelling of concentrated solid solutions: A continuum plasticity model, K Frydrych and FJ Dominguez-Gutierrez and MJ Alava and S Papanikolaou, MECHANICS OF MATERIALS, 181, 104644 (2023). (DOI: 10.1016/j.mechmat.2023.104644) (abstract)
Understanding the Effect of Oil-Based Lubricants on the Tribological Behavior of Fe-Cr Alloys from Reactive Molecular Dynamics, XH Zhu and YY Luo and YH Liu and XW Wang and H Zhang and X Zhao, LANGMUIR, 39, 5145-5155 (2023). (DOI: 10.1021/acs.langmuir.3c00217) (abstract)
Solvation Environments in Porous Ionic Liquids Determine Selectivity in CO2 Conversion to Cyclic Carbonates ?, R Clark and J Avila and MC Gomes and AAH Padua, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 3266-3277 (2023). (DOI: 10.1021/acs.jpcb.2c08788) (abstract)
Sintering Rate of Nickel Nanoparticles by Molecular Dynamics, H Rahbar and E Goudeli and MR Kholghy, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 6802-6812 (2023). (DOI: 10.1021/acs.jpcc.2c07776) (abstract)
Thermal effects on removal mechanism of monocrystal SiC during micro- laser assisted nanogrinding process, BB Meng and C Li, CERAMICS INTERNATIONAL, 49, 15349-15356 (2023). (DOI: 10.1016/j.ceramint.2023.01.119) (abstract)
Brittle-to-ductile transition and theoretical strength in a metal- organic framework glass, SH Yan and TD Bennett and WP Feng and ZY Zhu and DC Yang and Z Zhong and QH Qin, NANOSCALE, 15, 8235-8244 (2023). (DOI: 10.1039/d3nr01116j) (abstract)
Untangling the Interactions between Anionic Polystyrene Nanoparticles and Lipid Membranes Using Laurdan Fluorescence Spectroscopy and Molecular Simulations, LA Kesner and ZA Piskulich and Q Cui and Z Rosenzweig, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 7962-7973 (2023). (DOI: 10.1021/jacs.2c13403) (abstract)
Understanding the correlation of microscopic structure and macroscopic properties of multi-component glass through atomistic simulations, P Sahu and SKM Ali and KT Shenoy and A Arvind and D Banerjee and S Kumar and S Manohar and K Bhatt, JOURNAL OF CHEMICAL SCIENCES, 135, 31 (2023). (DOI: 10.1007/s12039-023-02143-8) (abstract)
Insight into the Binding Mechanisms of Quartz-Selective Peptides: Toward Greener Flotation Processes, AA Sahraei and BM Bohorquez and D Tremblay and S Moineau and A Garnier and F Larachi and P Lague, ACS APPLIED MATERIALS & INTERFACES (2023). (DOI: 10.1021/acsami.3c01275) (abstract)
A comprehensive experimental study and numerical analysis of coefficient of friction of nanocomposite coatings, MH Nazir and ZA Khan and MM Hussain and A Rahil and SZJ Zaidi, MATERIALS CHEMISTRY AND PHYSICS, 301, 127550 (2023). (DOI: 10.1016/j.matchemphys.2023.127550) (abstract)
Effect of natural zeolite on water distribution and migration in low water/binder cement-based composites (LW/B-CC) mixed with seawater: An experimental and computational investigation, R Yu and ZY Wang and MJ Sun and ZC Yu and EL Dong and DQ Fan, CONSTRUCTION AND BUILDING MATERIALS, 379, 131242 (2023). (DOI: 10.1016/j.conbuildmat.2023.131242) (abstract)
Hybrid interatomic potential for Sn, MS Nitol and K Dang and SJ Fensin and MI Baskes and DE Dickel and CD Barrett, PHYSICAL REVIEW MATERIALS, 7, 043601 (2023). (DOI: 10.1103/PhysRevMaterials.7.043601) (abstract)
Dipole alignment of water molecules flowing through a carbon nanotube, H Kumar and S Bera and S Dasgupta and AK Sood and C Dasgupta and PK Maiti, PHYSICAL REVIEW B, 107, 165402 (2023). (DOI: 10.1103/PhysRevB.107.165402) (abstract)
First-principles calculations of the viscosity in multicomponent metallic melts: Al-Cu-Ni as a test case, N Kondratyuk and R Ryltsev and V Ankudinov and N Chtchelkatchev, JOURNAL OF MOLECULAR LIQUIDS, 380, 121751 (2023). (DOI: 10.1016/j.molliq.2023.121751) (abstract)
Oxidization-Temperature-Triggered Rapid Preparation of Large-Area Single-Crystal Cu(111) Foil, H Chen and XT Liu and YF Huang and GL Li and F Yu and F Xiong and MQ Zhang and LZ Sun and Q Yang and KC Jia and RQ Zou and HX Li and S Meng and L Lin and JC Zhang and HL Peng and ZF Liu, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202209755) (abstract)
Simulation-ready graphene oxide structures with hierarchical complexity: a modular tiling strategy, NA Garcia and JB Awuah and CY Zhao and F Vukovic and TR Walsh, 2D MATERIALS, 10, 025007 (2023). (DOI: 10.1088/2053-1583/acb0e1) (abstract)
Synthesis of CA6/AlON composite with enhanced slag resistance, YS Liu and EH Wang and LC Xu and T Yang and ZJ He and TX Liang and XM Hou, INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS, 30, 756-765 (2023). (DOI: 10.1007/s12613-022-2435-2) (abstract)
Effect of Ni content and crystallographic orientation on mechanical properties of single-crystal (CoCr)100-x Ni x medium-entropy alloy, C Zhang and MX Shi, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 035003 (2023). (DOI: 10.1088/1361-651X/acba37) (abstract)
An atomistic study on tensile behaviors of nanocrystalline copper, YX Zhang and LL Li and LP Xiong and ZY He and RH Zhang and DQ Wan and C Tian and JH He, PHYSICA SCRIPTA, 98, 045902 (2023). (DOI: 10.1088/1402-4896/acc1ac) (abstract)
Physics of molecular deformation mechanism in 6H-SiC, N Mitra and KT Ramesh, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 035006 (2023). (DOI: 10.1088/1361-651X/acbfd4) (abstract)
Entropy-driven atomic activation in supercooled liquids and its link to the fragile-to-strong transition, W Chu and Z Wang and NN Ren and BS Dong and JH Yu and PF Guan and YH Liu and YZ Yue and LA Hu, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 66, 246112 (2023). (DOI: 10.1007/s11433-022-2061-2) (abstract)
Quantification of the atomic surfaces and volumes of a metal cluster based on the molecular surface model, YF Yu and JZ Cui, PHYSICA SCRIPTA, 98, 045704 (2023). (DOI: 10.1088/1402-4896/acbca8) (abstract)
Ultrasonic study and molecular dynamics simulation of propylene glycol at pressures up to 1.4 GPa, YD Fomin and IV Danilov and EL Gromnitskaya, PHYSICA SCRIPTA, 98, 045016 (2023). (DOI: 10.1088/1402-4896/acc1b5) (abstract)
Atomistic simulation of mechanical behavior of Cu/Cu3Sn solder interface with Kirkendall void under shear and tensile deformation, CD Wu and KW Liu and PC Cheng, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 255 (2023). (DOI: 10.1007/s00339-023-06558-5) (abstract)
Molecular dynamics study of nano-indentation deformation behavior of Al/Al90Sm10 nanolaminate, S Mishra and S Pal, JOURNAL OF MOLECULAR MODELING, 29, 112 (2023). (DOI: 10.1007/s00894-023-05518-3) (abstract)
The Dynamic Nature of Graphene Active Sites in the H2O Gasification process: A ReaxFF and DFT Study, Z Liang and KJ Li and F Guo and H Zhang and YS Bu and JL Zhang, JOURNAL OF MOLECULAR MODELING, 29, 116 (2023). (DOI: 10.1007/s00894-023-05527-2) (abstract)
Molecular dynamics study on the structural properties and phase transformation of Cu-Au nanoparticles, HW Cui and K Meng, MATERIALS RESEARCH EXPRESS, 10, 045001 (2023). (DOI: 10.1088/2053-1591/acc830) (abstract)
Parametric crystalline characterization of Anatase/Rutile polymorphic ceramic, A Radhi and V Iacobellis and K Behdinan, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 295 (2023). (DOI: 10.1007/s00339-023-06562-9) (abstract)
Mechanistic insights into the deformation and degradation of a 2D metal organic framework, H Sahabudeen and Q Zhang and Y Liu and M Heuchel and R Machatschek, NPJ 2D MATERIALS AND APPLICATIONS, 7, 25 (2023). (DOI: 10.1038/s41699-023-00391-3) (abstract)
Mechanical enhancement and weakening in Mo6S6 nanowire by twisting, K Xu and YW Lin and Q Shi and YQ Fu and Y Yang and ZS Zhang and JY Wu, CHINESE PHYSICS B, 32, 046204 (2023). (DOI: 10.1088/1674-1056/aca7e7) (abstract)
Mechanisms during Strain Rate-Dependent Crack Propagation of Copper Nanowires Containing Edge Cracks, JJ Zhou and FK Xian and JC Shen, NANOMATERIALS, 13, 1231 (2023). (DOI: 10.3390/nano13071231) (abstract)
Coalescence and Break-Up Behaviors of Nanodroplets under AC Electric Field, FH Song and RF Chen and G Wang and J Fan and H Niu, MOLECULES, 28, 3064 (2023). (DOI: 10.3390/molecules28073064) (abstract)
Ion Separation Together with Water Purification via a New Type of Nanotube: A Molecular Dynamics Study, J Shi and X Zhou and P Jia and K Cai, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 6677 (2023). (DOI: 10.3390/ijms24076677) (abstract)
Initial Response of Pentaerythritol Tetranitrate (PETN) under the Coupling Effect of Preheating, Shock and Defect via the Molecular Dynamics Simulations with the Multiscale Shock Technique Method, YP Zhang and T Wang and YH He, MOLECULES, 28, 2911 (2023). (DOI: 10.3390/molecules28072911) (abstract)
Molecular Dynamics Study of Clathrate-like Ordering of Water in Supersaturated Methane Solution at Low Pressure, RV Belosludov and KV Gets and RK Zhdanov and YY Bozhko and VR Belosludov and LJ Chen and Y Kawazoe, MOLECULES, 28, 2960 (2023). (DOI: 10.3390/molecules28072960) (abstract)
Effect of Temperatures and Graphene on the Mechanical Properties of the Aluminum Matrix: A Molecular Dynamics Study, JT Huang and MW Li and JY Chen and Y Cheng and ZH Lai and J Hu and F Zhou and N Qu and Y Liu and JC Zhu, MATERIALS, 16, 2722 (2023). (DOI: 10.3390/ma16072722) (abstract)
Atomic-scale study of the nano-cutting deformation mechanism of nickel- based single crystal superalloy containing Cr, Co, and γ/γ', ZX Zhu and DL Luo and M Zheng and WH Chen and XC Wei and DF Qu and JJ Zhang and J Chen, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 300 (2023). (DOI: 10.1007/s00339-023-06582-5) (abstract)
Transportation and deformation of high-speed aluminum nanoparticles in inert gas with molecular dynamics study, ZQ Hu and JL Shao and PW Chen and R Liu, PHYSICS OF FLUIDS, 35, 042004 (2023). (DOI: 10.1063/5.0141084) (abstract)
Lithium Trapping and Irreversible Atomic-Scale Structure Evolution during Delithiation of Silicon Oxides as Lithium-Ion Battery Anodes, M Oupatam and P Untarabut and K Banlusan, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 170, 040514 (2023). (DOI: 10.1149/1945-7111/accb72) (abstract)
Electro-osmotic flow in different phosphorus nanochannels, SMK Manzoorolajdad and H Hamzehpour and J Sarabadani, PHYSICS OF FLUIDS, 35, 042006 (2023). (DOI: 10.1063/5.0142011) (abstract)
Entrance loss of capillary flow in narrow slit nanochannels, RF Zhou and ZL Qiu and CZ Sun and BF Bai, PHYSICS OF FLUIDS, 35, 042005 (2023). (DOI: 10.1063/5.0144696) (abstract)
A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy, S Paul and D Schwen and MP Short and K Momeni, MATERIALS, 16, 2825 (2023). (DOI: 10.3390/ma16072825) (abstract)
Atomistic Simulation of Flow-Induced Microphase Separation and Crystallization of an Entangled Polyethylene Melt Undergoing Uniaxial Elongational Flow and the Role of Kuhn Segment Extension, MHN Sefiddashti and BJ Edwards and B Khomami, POLYMERS, 15, 1831 (2023). (DOI: 10.3390/polym15081831) (abstract)
Evaluation of Various Shear-Thinning Models for Squalane Using Traction Measurements, TEHD and NEMD Simulations, T Neupert and D Bartel, LUBRICANTS, 11, 178 (2023). (DOI: 10.3390/lubricants11040178) (abstract)
Effects of Crack Formation on the Mechanical Properties of Bilayer Graphene: A Comparative Analysis, TT Yu and JY Li and ZQ Yang and HP Li and Q Peng and HK Tang, CRYSTALS, 13, 584 (2023). (DOI: 10.3390/cryst13040584) (abstract)
Impeded thermal transport in aperiodic BN/C nanotube superlattices due to phonon Anderson localization, LY Sun and FY Zhai and ZQ Cao and XY Huang and CS Guo and HY Wang and YX Ni, CHINESE PHYSICS B, 32, 056301 (2023). (DOI: 10.1088/1674-1056/acb9e7) (abstract)
Atomistic-Continuum Constitutive Modeling Connection for Gold Foams under Compression at High Strain Rates: The Dislocation Density Effect, MH Saffarini and GZ Voyiadjis, METALS, 13, 652 (2023). (DOI: 10.3390/met13040652) (abstract)
Impact of Ad Hoc Post-Processing Parameters on the Lubricant Viscosity Calculated with Equilibrium Molecular Dynamics Simulations, G Toraman and T Verstraelen and D Fauconnier, LUBRICANTS, 11, 183 (2023). (DOI: 10.3390/lubricants11040183) (abstract)
High-Accuracy Neural Network Interatomic Potential for Silicon Nitride, H Xu and ZY Li and ZF Zhang and S Liu and SN Shen and YZ Guo, NANOMATERIALS, 13, 1352 (2023). (DOI: 10.3390/nano13081352) (abstract)
Efficient Non-Destructive Detection of Interface Adhesion State by Interfacial Thermal Conductance: A Molecular Dynamics Study, JH Guo and NP Ma and JL Chen and N Wei, PROCESSES, 11, 1032 (2023). (DOI: 10.3390/pr11041032) (abstract)
Effect of Copper Segregation at Low-Angle Grain Boundaries on the Mechanisms of Plastic Relaxation in Nanocrystalline Aluminum: An Atomistic Study, V Krasnikov and A Mayer and P Bezborodova and M Gazizov, MATERIALS, 16, 3091 (2023). (DOI: 10.3390/ma16083091) (abstract)
Thermal Stability and CO Permeability of C4C1PyrNTf2/Pd(111) Model SCILLs: from UHV to Ambient Pressure, R Eschenbacher and S Trzeciak and C Schuschke and S Schötz and C Hohner and D Blaumeiser and D Zahn and T Retzer and J Libuda, TOPICS IN CATALYSIS, 66, 1202-1216 (2023). (DOI: 10.1007/s11244-023-01798-4) (abstract)
Change in NbC Precipitates during Cold Rolling of Nb-added IF Steel Sheet, K Okuda and K Yamamitsu and X Xu and G Miyamoto, TETSU TO HAGANE-JOURNAL OF THE IRON AND STEEL INSTITUTE OF JAPAN, 109, 323-332 (2023). (DOI: 10.2355/tetsutohagane.TETSU-2022-106) (abstract)
Atomistic Insights on Surface Quality Control via Annealing Process in AlGaN Thin Film Growth, Q Peng and ZW Ma and SX Cai and S Zhao and XJ Chen and Q Cao, NANOMATERIALS, 13, 1382 (2023). (DOI: 10.3390/nano13081382) (abstract)
Nanoporous Amorphous Carbon with Exceptional Ultra-High Strength, D Castillo-Castro and F Correa and E Aparicio and N Amigo and A Prada and J Figueroa and RI Gonzalez and E Bringa and FJ Valencia, NANOMATERIALS, 13, 1429 (2023). (DOI: 10.3390/nano13081429) (abstract)
Sulfolane-containing aqueous electrolyte solutions for producing efficient ampere-hour-level zinc metal battery pouch cells, Y Wang and TR Wang and SY Bu and JX Zhu and YB Wang and R Zhang and H Hong and WJ Zhang and J Fan and CY Zhi, NATURE COMMUNICATIONS, 14, 1828 (2023). (DOI: 10.1038/s41467-023-37524-7) (abstract)
The highest melting point material: Searched by Bayesian global optimization with deep potential molecular dynamics, YN Wang and B Wen and XJ Jiao and Y Li and L Chen and YJ Wang and FZ Dai, JOURNAL OF ADVANCED CERAMICS, 12, 803-814 (2023). (DOI: 10.26599/JAC.2023.9220721) (abstract)
Methane Diffusion Through Nanopore- Throat Geometry: A Molecular Dynamics Simulation Study, RX Sun and K Xu and TJ Huang and DX Zhang, SPE JOURNAL, 28, 819-830 (2023). (DOI: 10.2118/212289-PA) (abstract)
Some Interfacial Properties of Water and CO2/H2S at Quasireservoir Conditions: A Molecular Dynamics Study, K Ofori and CM Phan and A Barifcani and S Iglauer, SPE JOURNAL, 28, 783-795 (2023). (abstract)
Effect of crystalline phase on deformation behaviors of amorphous matrix in a metallic glass composite, L Zhang and JF Sun and HB Fan and ZL Ning and YJ Huang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 872, 144957 (2023). (DOI: 10.1016/j.msea.2023.144957) (abstract)
Interaction of divalent cations and amino acids in bulk water: Molecular simulations with neural network potentials, Q Zhang and T Zhu, CHINESE JOURNAL OF CHEMICAL PHYSICS, 36, 162-168 (2023). (DOI: 10.1063/1674-0068/cjcp2203037) (abstract)
Microstructure and Thermophysical Property Prediction for Chloride Composite Phase Change Materials: A Deep Potential Molecular Dynamics Study, YB Tao and CY Zhao and Y He, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 6852-6860 (2023). (DOI: 10.1021/acs.jpcc.2c08589) (abstract)
Water desalination through FAU zeolite studied by using molecular dynamics simulations, JS Song and L Liu and SY Cai, JOURNAL OF MOLECULAR LIQUIDS, 380, 121683 (2023). (DOI: 10.1016/j.molliq.2023.121683) (abstract)
High-Precision Prediction of Thermal Conductivity of Metals by Molecular Dynamics Simulation in Combination with Machine Learning Approach, Q Kong and Y Shibuta, MATERIALS TRANSACTIONS, 64, 1241-1249 (2023). (DOI: 10.2320/matertrans.MT-M2022204) (abstract)
Topological Data Analysis for Revealing the Structural Origin of Density Anomalies in Silica Glass, A Tirelli and K Nakano, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 3302-3311 (2023). (DOI: 10.1021/acs.jpcb.2c09009) (abstract)
Lithium Ion Transport Environment by Molecular Vibrations in Ion- Conducting Glasses, H Yamada and K Ohara and S Hiroi and A Sakuda and K Ikeda and T Ohkubo and K Nakada and H Tsukasaki and H Nakajima and L Temleitner and L Pusztai and S Ariga and A Matsuo and J Ding and T Nakano and T Kimura and R Kobayashi and T Usuki and S Tahara and K Amezawa and Y Tateyama and S Mori and A Hayashi, ENERGY & ENVIRONMENTAL MATERIALS, e12612 (2023). (DOI: 10.1002/eem2.12612) (abstract)
Theoretical study of entropy-induced friction in graphene, Y Chen and YY Zhang and TC Chang and ZR Guo, THIN-WALLED STRUCTURES, 186, 110724 (2023). (DOI: 10.1016/j.tws.2023.110724) (abstract)
Disorder-order transition in multiprincipal element alloy: A free energy perspective, XS Wang and YJ Wang, PHYSICAL REVIEW MATERIALS, 7, 033606 (2023). (DOI: 10.1103/PhysRevMaterials.7.033606) (abstract)
An energy minimization strategy based on an improved nonlinear conjugate gradient method for accelerating the charged polymer dynamics simulation, H Lin and YW Shi and EL Shang and SY Dai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12290-12307 (2023). (DOI: 10.1039/d2cp05839a) (abstract)
Transfer or blockage: Unraveling the interaction between deformation twinning and grain boundary in tantalum under shock loading with molecular dynamics, ZC Meng and MM Yang and AH Feng and SJ Qu and F Zhao and L Yang and JH Yao and Y Yang and QB Fan and H Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 156, 118-128 (2023). (DOI: 10.1016/j.jmst.2023.01.039) (abstract)
Charge-optimized many-body interaction potential for AlN revisited to explore plasma-surface interactions, T Gergs and T Mussenbrock and J Trieschmann, SCIENTIFIC REPORTS, 13, 5287 (2023). (DOI: 10.1038/s41598-023-31862-8) (abstract)
The physicochemical properties of the CeF3 - FLiNaK molten mixture: an in silico study, D Zakiryanov, MOLECULAR SIMULATION, 49, 845-854 (2023). (DOI: 10.1080/08927022.2023.2193656) (abstract)
Beyond steric selectivity of ions using angstrom-scale capillaries, S Goutham and A Keerthi and A Ismail and A Bhardwaj and H Jalali and Y You and YH Li and N Hassani and HK Peng and MVS Martins and FC Wang and M Neek-Amal and B Radha, NATURE NANOTECHNOLOGY, 18, 596-+ (2023). (DOI: 10.1038/s41565-023-01337-y) (abstract)
Molecular simulation of confined ethaline-based deep eutectic solvents for separations of carbon dioxide from methane, JM Xu and FR Hung, AICHE JOURNAL, 69, e18093 (2023). (DOI: 10.1002/aic.18093) (abstract)
The Importance of Morphology on Ion Transport in Single-Ion, Comb- Branched Copolymer Electrolytes: Experiments and Simulations, S Kadulkar and ZW Brotherton and AL Lynch and G Pohlman and ZD Zhang and R Torres and A Manthiram and NA Lynd and TM Truskett and V Ganesan, MACROMOLECULES, 56, 2790-2800 (2023). (DOI: 10.1021/acs.macromol.2c02500) (abstract)
Fast general two- and three-body interatomic potential, S Pozdnyakov and AR Oganov and E Mazhnik and A Mazitov and I Kruglov, PHYSICAL REVIEW B, 107, 125160 (2023). (DOI: 10.1103/PhysRevB.107.125160) (abstract)
Influence of short-range order on diffusion in multiprincipal element alloys from long-time atomistic simulations, B Xu and SH Ma and SS Huang and J Zhang and YX Xiong and HJ Fu and XP Xiang and SJ Zhao, PHYSICAL REVIEW MATERIALS, 7, 033605 (2023). (DOI: 10.1103/PhysRevMaterials.7.033605) (abstract)
Phage Display Screening as a Rational Approach to Design Additives for Selective Crystallization Control in Construction Systems, B Madeja and P Wilke and E Schreiner and R Konradi and J Scheck and J Bizzozero and L Nicoleau and E Wagner and M Rueckel and H Coelfen and M Kellermeier, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202210015) (abstract)
Phase behavior of active and passive dumbbells, N Venkatareddy and ST Lin and PK Maiti, PHYSICAL REVIEW E, 107, 034607 (2023). (DOI: 10.1103/PhysRevE.107.034607) (abstract)
Morphological evolution of irregularly shaped Au nanoparticles during the sintering process and their mechanical performance, YO Yildiz, COMPUTATIONAL PARTICLE MECHANICS, 10, 1659-1667 (2023). (DOI: 10.1007/s40571-023-00580-3) (abstract)
Machine learning transferable atomic forces for large systems from underconverged molecular fragments, M Herbold and J Behler, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12979-12989 (2023). (DOI: 10.1039/d2cp05976b) (abstract)
Tracking cubic ice at molecular resolution, XD Huang and LF Wang and KY Liu and L Liao and HC Sun and JL Wang and XZ Tian and Z Xu and WL Wang and L Liu and Y Jiang and J Chen and EE Wang and XD Bai, NATURE, 617, 86-+ (2023). (DOI: 10.1038/s41586-023-05864-5) (abstract)
A Monte Carlo code for the collisional evolution of porous aggregates (CPA), EN Millán and MB Planes and HM Urbassek and EM Bringa, ASTRONOMY & ASTROPHYSICS, 672, A50 (2023). (DOI: 10.1051/0004-6361/202243069) (abstract)
Improving interface quality for 1-cm2 all-perovskite tandem solar cells, R He and WH Wang and ZJ Yi and F Lang and C Chen and JC Luo and JW Zhu and J Thiesbrummel and S Shah and K Wei and Y Luo and CL Wang and HG Lai and H Huang and J Zhou and BS Zou and XX Yin and SQ Ren and X Hao and LL Wu and JQ Zhang and JB Zhang and M Stolterfoht and F Fu and WH Tang and DW Zhao, NATURE, 618, 80-+ (2023). (DOI: 10.1038/s41586-023-05992-y) (abstract)
Thermal conductivity across transition metal dichalcogenide bilayers, IFD Vries and H Osthues and NL Doltsinis, ISCIENCE, 26, 106447 (2023). (DOI: 10.1016/j.isci.2023.106447) (abstract)
Real-time visualisation of ion exchange in molecularly confined spaces where electric double layers overlap, U Ramach and J Lee and F Altmann and M Schussek and M Olgiati and J Dziadkowiec and LLE Mears and AT Celebi and DW Lee and M Valtiner, FARADAY DISCUSSIONS, 246, 487-507 (2023). (DOI: 10.1039/d3fd00038a) (abstract)
Disruption of energetic and dynamic base pairing cooperativity in DNA duplexes by an abasic site, B Ashwood and MS Jones and AL Ferguson and A Tokmakoff, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2219124120 (2023). (DOI: 10.1073/pnas.2219124120) (abstract)
Effects of X (X = H2S, SO2 and N2O) mole fractions on adsorption behavior and phase equilibrium properties of CO2 + X mixed gas hydrate, NR Sun and YJ Li and NX Qiu and JS Francisco and SY Du, JOURNAL OF MOLECULAR LIQUIDS, 380, 121661 (2023). (DOI: 10.1016/j.molliq.2023.121661) (abstract)
Impact of Atomic Void Clusters on the Tensile Behavior and its Features of Silicon Carbide Polycrystal through Molecular Dynamics Analysis, S Gowthaman, SILICON, 15, 5221-5231 (2023). (DOI: 10.1007/s12633-023-02405-7) (abstract)
Capillary Filling of Polymer Chains in Nanopores, JW Zhang and JY Lei and WZ Tian and GZ Zhang and G Floudas and JJ Zhou, MACROMOLECULES, 56, 2258-2267 (2023). (DOI: 10.1021/acs.macromol.2c02157) (abstract)
Programmable Transport of C60 by Straining Graphene Substrate, M Vaezi and HN Pishkenari and MR Ejtehadi, LANGMUIR, 39, 4483-4494 (2023). (DOI: 10.1021/acs.langmuir.3c00180) (abstract)
Factors controlling heteroepitaxial phase formation at intermetallic- Al3Sc/liquid interfaces, H Wilkinson and B Boyd and JM O'Connell and R Knox and AJ Rinehart and BS Majumdar and D Choudhuri, JOURNAL OF APPLIED PHYSICS, 133, 124902 (2023). (DOI: 10.1063/5.0142117) (abstract)
Synergistic lubrication of organic friction modifiers in boundary lubrication regime by molecular dynamics simulations, JQ Shi and H Li and Y Lu and L Sun and SF Xu and XL Fan, APPLIED SURFACE SCIENCE, 623, 157087 (2023). (DOI: 10.1016/j.apsusc.2023.157087) (abstract)
Experiment and Simulation Reveal Residue Details for How Target Binding Tunes Calmodulin?s Calcium-Binding Properties, J Nde and PZ Zhang and MN Waxham and MS Cheung, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2900-2908 (2023). (DOI: 10.1021/acs.jpcb.2c08734) (abstract)
Mechanistic Insights on Permeation of Water over Iron Cations in Nanoporous Silicon Oxide Films for Selective H2 and O2 Evolution, F Aydin and MFC Andrade and RS Stinson and A Zagalskaya and D Schwalbe- Koda and ZJ Chen and S Sharma and A Maiti and DV Esposito and S Ardo and TA Pham and T Ogitsu, ACS APPLIED MATERIALS & INTERFACES, 15, 17814-17824 (2023). (DOI: 10.1021/acsami.2c22865) (abstract)
Size-dependent shape characteristics of 2D crystal blisters, YF Rao and E Kim and ZH Dai and JL He and Y Li and NS Lu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 175, 105286 (2023). (DOI: 10.1016/j.jmps.2023.105286) (abstract)
Spin-lattice relaxation time in water/graphene-oxide dispersion, G De Thomasis and A Galante and G Fioravanti and L Ottaviano and M Alecci and G Profeta, JOURNAL OF CHEMICAL PHYSICS, 158, 124709 (2023). (DOI: 10.1063/5.0134708) (abstract)
Simulating dielectric spectra: A demonstration of the direct electric field method and a new model for the nonlinear dielectric response, M Woodcox and A Mahata and A Hagerstrom and A Stelson and C Muzny and R Sundararaman and K Schwarz, JOURNAL OF CHEMICAL PHYSICS, 158, 124122 (2023). (DOI: 10.1063/5.0143425) (abstract)
Solvent effects determine the sign of the charges of maximum entropy and capacitance at silver electrodes, R Sundararaman and K Schwarz, JOURNAL OF CHEMICAL PHYSICS, 158, 121102 (2023). (DOI: 10.1063/5.0143307) (abstract)
Matrix transformation of lunar regolith and its use as a feedstock for additive manufacturing, NI Cool and S Perez-Beltran and JX Cheng and N Rivera-Gonzalez and D Bronner and EL Wang and U Zakira and M Farahbakhsh and KW Liu and JL Hsu and B Birgisson and S Banerjee, ISCIENCE, 26, 106382 (2023). (DOI: 10.1016/j.isci.2023.106382) (abstract)
Properties of Pluronic F68 and F127 micelles interacting furosemide from coarse-grained molecular simulations as validated by experiments, EA Dalgakiran and AD Ergin and G Kacar, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 666, 131352 (2023). (DOI: 10.1016/j.colsurfa.2023.131352) (abstract)
On the challenge of sampling multiple nucleation pathways: A case study of heterogeneous ice nucleation on FCC (211) surface, W Zhao and TS Li, JOURNAL OF CHEMICAL PHYSICS, 158, 124501 (2023). (DOI: 10.1063/5.0144712) (abstract)
Micro-mechanical insights into the stress transmission in strongly aggregating colloidal gel, YAG Man and DS Dagur and S Roy, JOURNAL OF CHEMICAL PHYSICS, 158, 124902 (2023). (DOI: 10.1063/5.0137851) (abstract)
Effect of surfactants on the elasticity of the liquid-liquid interface, S Kikuchi and H Watanabe, JOURNAL OF CHEMICAL PHYSICS, 158, 124901 (2023). (DOI: 10.1063/5.0138733) (abstract)
Innate dynamics and identity crisis of a metal surface unveiled by machine learning of atomic environments, M Cioni and D Polino and D Rapetti and L Pesce and M Delle Piane and GM Pavan, JOURNAL OF CHEMICAL PHYSICS, 158, 124701 (2023). (DOI: 10.1063/5.0139010) (abstract)
Self-ion irradiation effects on nanoindentation-induced plasticity of crystalline iron: A joint experimental and computational study, K Mulewska and F Rovaris and FJ Dominguez-Gutierrez and WY Huo and D Kalita and I Jozwik and S Papanikolaou and MJ Alava and L Kurpaska and J Jagielski, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 539, 55 (2023). (DOI: 10.1016/j.nimb.2023.03.004) (abstract)
Molecular dynamics study on the kinematic viscosity, density and structure of fuel blends containing n-decane and biofuel compound of ethyl decanoate or ethyl dodecanoate, XM Yang and Q Liu and YF Ma and JF Xie and BY Cao, JOURNAL OF MOLECULAR LIQUIDS, 379, 121680 (2023). (DOI: 10.1016/j.molliq.2023.121680) (abstract)
Research on CO2 capture by imidazolium and alkali metal salt hybrid ionic liquids, LY Wang and LS Li and YL Xu and Y Li and Y Wang and TX Chu, JOURNAL OF MOLECULAR LIQUIDS, 379, 121646 (2023). (DOI: 10.1016/j.molliq.2023.121646) (abstract)
Interplay Between Doping, Morphology, and Lattice Thermal Conductivity in PEDOT:PSS, PS Floris and C Melis and R Rurali, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202215125) (abstract)
Evolution, Stability, and Applicability of Surfactant Aggregates in Targeted Delivery, P Chowdhury and D Bhandary, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 3001-3009 (2023). (DOI: 10.1021/acs.jpcb.2c08625) (abstract)
Thermal conductivity of 2D diamond superstructures in interlayer-bonded twisted bilayer graphene, A Mostafa and A Ramasubramaniam and D Maroudas, APPLIED PHYSICS LETTERS, 122, 133101 (2023). (DOI: 10.1063/5.0140769) (abstract)
Surface Ligands Dictate the Mechanical Properties of Inorganic Nanomaterials, SM Rehn and TM Gerrard-Anderson and Y Chen and P Wang and T Robertson and TP Senftle and MR Jones, ACS NANO, 17, 6698-6707 (2023). (DOI: 10.1021/acsnano.2c12497) (abstract)
Linear Catenanes in Channel Confinement, P Chiarantoni and C Micheletti, MACROMOLECULES, 56, 2736-2746 (2023). (DOI: 10.1021/acs.macromol.3c00249) (abstract)
Performance of supercapacitors containing graphene oxide and ionic liquids by molecular dynamics simulations, GFL Pereira and EE Fileti and LJA Siqueira, CARBON, 208, 102-110 (2023). (DOI: 10.1016/j.carbon.2023.03.016) (abstract)
Study on nanometer cutting mechanism of single crystal silicon at different temperatures, GG Ye and P Zhang and JS Zhang and Y Zhang and XG Huang, JOURNAL OF MANUFACTURING PROCESSES, 93, 275-286 (2023). (DOI: 10.1016/j.jmapro.2023.03.026) (abstract)
Understanding the efficient seawater desalination performance of carbon honeycomb via reverse osmosis, WL Liu and LB Yang and LY Feng and B Liu, COMPUTATIONAL MATERIALS SCIENCE, 223, 112130 (2023). (DOI: 10.1016/j.commatsci.2023.112130) (abstract)
Crack tip enhanced phase-field model for crack evolution in crystalline Ti6Al from concurrent crystal plasticity FE-molecular dynamics simulations, KA Nair and S Ghosh, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 100, 104983 (2023). (DOI: 10.1016/j.euromechsol.2023.104983) (abstract)
Enhancing thermal transport across diamond/graphene heterostructure interface, YL Liu and L Qiu and JL Liu and YH Feng, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 209, 124123 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124123) (abstract)
Development of three-dimensional GPU DEM code-benchmarking, validation, and application in mineral processing, A Mittal and N Mangadoddy and R Banerjee, COMPUTATIONAL PARTICLE MECHANICS, 10, 1533-1556 (2023). (DOI: 10.1007/s40571-023-00571-4) (abstract)
The evaluation of density and diffusion properties in hydrogen/oxygen mixture modelled by Lennard-Jones fluid, T Ijichi and SI Tsuda and T Tokumasu and H Nagashima, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2023.2192836) (abstract)
Machine Learning Understands Knotted Polymers, A Braghetto and S Kundu and M Baiesi and E Orlandini, MACROMOLECULES, 56, 2899-2909 (2023). (DOI: 10.1021/acs.macromol.2c02555) (abstract)
The influence of gadolinium concentration on the twin propagation rate in magnesium alloys, K Mathis and A Farkas and M Knapek and A Ostapovets and G Farkas and G Nemeth and P Harcuba and D Drozdenko, JOURNAL OF ALLOYS AND COMPOUNDS, 948, 169635 (2023). (DOI: 10.1016/j.jallcom.2023.169635) (abstract)
Vapor-Like Water in the NU-1000 Zr-MOF: A Molecular Level Understanding of Balanced Hydrophobicity in Humid Conditions, MC Oliver and SS Wang and LL Huang and M Kasule and Y Wu, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 6503-6514 (2023). (DOI: 10.1021/acs.jpcc.2c08695) (abstract)
Superionic effect and anisotropic texture in Earth's inner core driven by geomagnetic field, SC Sun and Y He and JY Yang and YF Lin and JF Li and DY Kim and HP Li and HK Mao, NATURE COMMUNICATIONS, 14, 1656 (2023). (DOI: 10.1038/s41467-023-37376-1) (abstract)
Atomistic simulations of enhanced irradiation resistance and defect properties in body-centered cubic W-V-Cr and W-Ta-V alloys, YL Li and DB Yang and WJ Qiang, JOURNAL OF ALLOYS AND COMPOUNDS, 948, 169744 (2023). (DOI: 10.1016/j.jallcom.2023.169744) (abstract)
Effects of pressure on microstructure evolution of liquid Fe-S-Bi alloy during rapid solidification: A molecular dynamics study, ZY Qi and FZ Wang and YJ Wang and YP Wang, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 121, 108456 (2023). (DOI: 10.1016/j.jmgm.2023.108456) (abstract)
Molecular simulations of adsorption of surfactant micelles on partially and fully covered iron surfaces, AF Qadikolae and S Sharma, JOURNAL OF MOLECULAR LIQUIDS, 379, 121685 (2023). (DOI: 10.1016/j.molliq.2023.121685) (abstract)
Molecular dynamics predictions of transport properties for carbon dioxide hydrates under pre-nucleation conditions using TIP4P/Ice water and EPM2, TraPPE, and Zhang carbon dioxide potentials, A Guerra and S Mathews and JT Su and M Maric and P Servio and AD Rey, JOURNAL OF MOLECULAR LIQUIDS, 379, 121674 (2023). (DOI: 10.1016/j.molliq.2023.121674) (abstract)
Revisiting the Mechanisms of Charge Transport in Solutions of Redox- Active Molecules Using Computer Simulations: When and Why Do Analytical Theories Fail?, YAP Sirkin and M Tagliazucchi, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2968-2978 (2023). (DOI: 10.1021/acs.jpcb.2c06956) (abstract)
Atomistic study on crystal orientation-dependent crack propagation and resultant microstructure anisotropy in NiTi alloys, GQ Xie and F Wang and X Lai and ZP Xu and XG Zeng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 250, 108320 (2023). (DOI: 10.1016/j.ijmecsci.2023.108320) (abstract)
Accelerating water evaporation from salty droplets on polar substrate: a molecular dynamics study, YF Huang and YZ Liang and S Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 10894-10898 (2023). (DOI: 10.1039/d2cp05910j) (abstract)
Phase transition in yttrium under shock compression by atomistic simulations, BB Liu and YC Chen and L Guo and XF Li and K Wang and HQ Deng and Z Tian and WY Hu and SF Xiao and DW Yuan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 250, 108330 (2023). (DOI: 10.1016/j.ijmecsci.2023.108330) (abstract)
Temperature dependence of magnetic anisotropy and magnetoelasticity from classical spin-lattice calculations, S Nikolov and P Nieves and AP Thompson and MA Wood and J Tranchida, PHYSICAL REVIEW B, 107, 094426 (2023). (DOI: 10.1103/PhysRevB.107.094426) (abstract)
Droplet-particle collision dynamics: A molecular dynamics simulation, LX Zhan and H Chen and H Zhou and JW Chen and H Wu and LJ Yang, POWDER TECHNOLOGY, 422, 118456 (2023). (DOI: 10.1016/j.powtec.2023.118456) (abstract)
Misorientation and Temperature Dependence of Small Angle Twist Grain Boundaries in Silicon: Atomistic Simulation of Directional Growth, W Wan and ZP Sun and ZK Xiong and CX Tang, CRYSTAL GROWTH & DESIGN, 23, 2893-2904 (2023). (DOI: 10.1021/acs.cgd.3c00056) (abstract)
Nanoscale friction of biomimetic hair surfaces, E Weiand and JP Ewen and Y Roiter and PH Koenig and SH Page and F Rodriguez-Ropero and S Angioletti-Uberti and D Dini, NANOSCALE, 15, 7086-7104 (2023). (DOI: 10.1039/d2nr05545g) (abstract)
Finite-Temperature Mechanical Properties of Organic Molecular Crystals from Classical Molecular Simulation, M Brunsteiner and S Nilsson-Lil and LM Morgan and A Davis and A Paudel, CRYSTAL GROWTH & DESIGN, 23, 2155-2168 (2023). (DOI: 10.1021/acs.cgd.2c01187) (abstract)
Atomic-scale deformation mechanisms of nano-polycrystalline Cu/Al layered composites: a molecular dynamics simulation, XQ Bian and AQ Wang and JP Xie and P Liu and ZP Mao and Y Chen and ZW Liu and Y Gao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 1177-1189 (2023). (DOI: 10.1016/j.jmrt.2023.03.067) (abstract)
Theoretical and computational analysis of the electrophoretic polymer mobility inversion induced by charge correlations, X Yang and S Buyukdagli and A Scacchi and M Sammalkorpi and T Ala-Nissila, PHYSICAL REVIEW E, 107, 034503 (2023). (DOI: 10.1103/PhysRevE.107.034503) (abstract)
Evaluating the transferability of machine-learned force fields for material property modeling, S Mohanty and S Yoo and K Kang and W Cai, COMPUTER PHYSICS COMMUNICATIONS, 288, 108723 (2023). (DOI: 10.1016/j.cpc.2023.108723) (abstract)
An Atomistic Model of Field-Induced Resistive Switching in Valence Change Memory, M Kaniselvan and M Luisier and M Mladenovic, ACS NANO, 17, 8281-8292 (2023). (DOI: 10.1021/acsnano.2c12575) (abstract)
Ion Exchange Induced Efficient N-Type Thermoelectrics in Solid-State, Y Zhou and CL Yao and XX Lin and J Oh and JJ Tian and WZ Yang and YJ He and YH Ma and K Yang and B Ai and K Sun and ZP Fu and YL Lu and F Li and CD Yang and SS Chen, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202214563) (abstract)
A defect formation mechanism induced by structural reconstruction of a well-known silicon grain boundary., YS Xie and K Shibata and T Mizoguchi, ACTA MATERIALIA, 250, 118827 (2023). (DOI: 10.1016/j.actamat.2023.118827) (abstract)
How fast do defects migrate in halide perovskites: insights from on- the-fly machine-learned force fields, M Pols and V Brouwers and S Calero and SX Tao, CHEMICAL COMMUNICATIONS, 59, 4660-4663 (2023). (DOI: 10.1039/d3cc00953j) (abstract)
Radiation-induced segregation at grain boundaries of alloy 800H: Experimentally-informed atomistic simulations, C Dai and Q Wang and A Prudil and WJ Li and L Walters, JOURNAL OF NUCLEAR MATERIALS, 579, 154395 (2023). (DOI: 10.1016/j.jnucmat.2023.154395) (abstract)
Molecular Simulations in Macromolecular Science, D Xu and HX Wan and XR Yao and J Li and LT Yan, CHINESE JOURNAL OF POLYMER SCIENCE (2023). (DOI: 10.1007/s10118-023-2968-5) (abstract)
Molecular Scale Simulations of Coating Palmitic Acid Molecules on Aluminum Surface, Y Liu and RC Sun and PA Liu and JT Xu, NANO, 18, 2250102 (2023). (DOI: 10.1142/S1793292022501028) (abstract)
Influence of V and Al in enhancing the strength and ductility of Co- rich high-entropy alloys, JF Zou and RK Nutor and QP Cao and XD Wang and SQ Ding and DX Zhang and ZW Dai and JZ Jiang, JOURNAL OF ALLOYS AND COMPOUNDS, 948, 169745 (2023). (DOI: 10.1016/j.jallcom.2023.169745) (abstract)
New approaches to study of mismatched interfaces structure on low-index surfaces by molecular dynamics simulation, A Hassani and A Khmich and A Hasnaoui, APPLIED SURFACE SCIENCE, 623, 157072 (2023). (DOI: 10.1016/j.apsusc.2023.157072) (abstract)
The study on the dielectric properties of structural changes of surfactant aqueous solution by molecular dynamics simulation, X Chen and W Chen and XR Zhang and DJ Cheng and Y Ren, JOURNAL OF MOLECULAR LIQUIDS, 379, 121622 (2023). (DOI: 10.1016/j.molliq.2023.121622) (abstract)
Data-Driven Design of High-Performance Graphene-Based Seawater Desalination Membranes, K Meng and YT Niu and XY Zhao and YN Zhang and Y Zhao and XH Yu and J Rong and HY Hou, ACS APPLIED NANO MATERIALS, 6, 5889-5900 (2023). (DOI: 10.1021/acsanm.3c00256) (abstract)
Magnetization relaxation dynamics in polydisperse ferrofluids, AO Ivanov and PJ Camp, PHYSICAL REVIEW E, 107, 034604 (2023). (DOI: 10.1103/PhysRevE.107.034604) (abstract)
Dislocation density transients and saturation in irradiated zirconium, AR Warwick and R Thomas and M Boleininger and Ö Kot and G Zilahi and G Ribárik and Z Hegedues and U Lienert and T Ungar and C Race and M Preuss and P Frankel and SL Dudarev, INTERNATIONAL JOURNAL OF PLASTICITY, 164, 103590 (2023). (DOI: 10.1016/j.ijplas.2023.103590) (abstract)
The molecular dynamics description of electric field effect on nano- pumping performance of boron-nitride nanotube (BNNT) in the presence of vacancy defect, XY Zhou and A' Alizadeh and B Abd Alreda and F Fathdal and JK Abbas and HJ Albazoni and M Shamsborhan and N Nasajpour-Esfahani and M Hekmatifar, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 666, 131322 (2023). (DOI: 10.1016/j.colsurfa.2023.131322) (abstract)
Nanotwin stability in alloyed copper under ambient and cryo-temperature dependent deformation states, J Robinson and A Verma and ER Homer and GB Thompson, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 871, 144866 (2023). (DOI: 10.1016/j.msea.2023.144866) (abstract)
Exploring the basal/prismatic slip transfer at grain boundaries in magnesium: A molecular dynamic simulation, ST Oyinboa and S Singhanekab and R Matsumoto, VACUUM, 212, 111995 (2023). (DOI: 10.1016/j.vacuum.2023.111995) (abstract)
Mechanically Robust and Self-Healing Elastomers Based on Dynamic Oxime- Carbamate Bonds: A Combined Experiment and All-Atom Simulation Study, JW He and QH Chen and JJ Qu and S Li and Y Wei and LQ Zhang and SK Hu and AC Feng and J Liu, ACS APPLIED POLYMER MATERIALS, 5, 3161-3172 (2023). (DOI: 10.1021/acsapm.3c00339) (abstract)
Grain size responsive uniaxial tensile behavior of polycrystalline nanocopper under different temperatures and strain rates, R Kumar and MK Gupta and SK Rai and V Panwar, MULTIDISCIPLINE MODELING IN MATERIALS AND STRUCTURES, 19, 507-521 (2023). (DOI: 10.1108/MMMS-09-2022-0187) (abstract)
Microphase behaviors and shear moduli of double-network gels: The effect of crosslinking constraints and chain uncrossability, JR Zhang and DD Yan and SH Qi, JOURNAL OF CHEMICAL PHYSICS, 158, 114906 (2023). (DOI: 10.1063/5.0141221) (abstract)
Stress-stress correlations reveal force chains in gels, HA Vinutha and FDD Ruiz and XM Mao and B Chakraborty and E Del Gado, JOURNAL OF CHEMICAL PHYSICS, 158, 114104 (2023). (DOI: 10.1063/5.0131473) (abstract)
Machine learned interatomic potential for dispersion strengthened plasma facing components, EL Sikorski and MA Cusentino and MJ McCarthy and J Tranchida and MA Wood and AP Thompson, JOURNAL OF CHEMICAL PHYSICS, 158, 114101 (2023). (DOI: 10.1063/5.0135269) (abstract)
The conformational phase diagram of neutral polymers in the presence of attractive crowders, H Garg and R Rajesh and S Vemparala, JOURNAL OF CHEMICAL PHYSICS, 158, 114903 (2023). (DOI: 10.1063/5.0140721) (abstract)
Effect of surfactants on SARS-CoV-2: Molecular dynamics simulations, M Domingo and J Faraudo, JOURNAL OF CHEMICAL PHYSICS, 158, 114107 (2023). (DOI: 10.1063/5.0135251) (abstract)
Molecular dynamics study on the role of hydrogen bonds and interfacial heat transfer between diverse silica surfaces and organic liquids, HY Sun and D Surblys and H Matsubara and T Ohara, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 208, 124091 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124091) (abstract)
Phonon thermal transport in polycrystalline graphene:Effects of grain, vacancy and strain, ZQ Yang and RP Wang and HP Li and HK Tang and K Han, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 209, 124057 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124057) (abstract)
Effects of h-BN additives on tensile mechanical behavior of Fe matrix: A molecular dynamics study, MG Wang and FZ Wang and JC Zhang and HB Wang and YP Wang and H Wu, COMPUTATIONAL MATERIALS SCIENCE, 223, 112136 (2023). (DOI: 10.1016/j.commatsci.2023.112136) (abstract)
An exploration of efficiency of proposed drug delivery system including BNNT, C48N12, and TMZ in treating of glioblastoma through classical molecular dynamics, S Ghazarian and Z Kalantar and SM Hashemianzadeh, JOURNAL OF MOLECULAR LIQUIDS, 379, 121625 (2023). (DOI: 10.1016/j.molliq.2023.121625) (abstract)
Exploring the potential of MXene nanoslit for water desalination through molecular dynamics simulations, XY Ma and XH Zhu and CX Huang and J Fan, DESALINATION, 556, 116560 (2023). (DOI: 10.1016/j.desal.2023.116560) (abstract)
Rediscovering the intrinsic mechanical properties of bulk nanocrystalline indium arsenide, SQ Li and JW Zhang and SX Guan and RA Guo and DW He, NANOSCALE, 15, 7517-7525 (2023). (DOI: 10.1039/d3nr00174a) (abstract)
Model reduction for molecular diffusion in nanoporous media, GA González and RA Fritz and YJ Colón and F Herrera, PHYSICAL REVIEW MATERIALS, 7, 036001 (2023). (DOI: 10.1103/PhysRevMaterials.7.036001) (abstract)
Inhibition of voltage-gated sodium ion channel by corannulene and computational inversion blockage underlying mechanisms, X Zuo and HQ Yin and XY Li and ZZ Jia and YL Wang and Z Yang and XZ Feng, BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 656, 70-77 (2023). (DOI: 10.1016/j.bbrc.2023.03.042) (abstract)
On the exploration of the melting behavior of metallic compounds and solid solutions via multiple classical molecular dynamics approaches: application to Al-based systems, C Rincent and JR Castillo- Sánchez and AE Gheribi and JP Harvey, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 10866-10884 (2023). (DOI: 10.1039/d3cp00912b) (abstract)
Dislocation plasticity in equiatomic NiCoCr alloys: Effect of short- range order, AH Naghdi and K Karimi and AE Poisvert and A Esfandiarpour and R Alvarez and P Sobkowicz and M Alava and S Papanikolaou, PHYSICAL REVIEW B, 107, 094109 (2023). (DOI: 10.1103/PhysRevB.107.094109) (abstract)
Laser shock peening strengthens additively manufactured high-entropy alloy through novel surface grain rotation, YJ Bai and GJ Lyu and YJ Wang and TY Chen and K Zhang and BC Wei, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 871, 144886 (2023). (DOI: 10.1016/j.msea.2023.144886) (abstract)
Effect of graphene substrate on melting of Cu nanoparticles, YK Peng and Z Tian and Q Zheng and Q Xie and TH Gao, PHYSICA B-CONDENSED MATTER, 657, 414817 (2023). (DOI: 10.1016/j.physb.2023.414817) (abstract)
Electronic properties of twisted bilayer graphene suspended and encapsulated with hexagonal boron nitride, M Long and Z Zhan and PA Pantaleón and JA Silva-Guillén and F Guinea and SJ Yuan, PHYSICAL REVIEW B, 107, 115140 (2023). (DOI: 10.1103/PhysRevB.107.115140) (abstract)
Modeling of surface phenomena of liquid Al-Ni alloys using molecular dynamics, H Juarez and E Yousefi and A Kunwar and YQ Sun and MX Guo and N Moelans and D Seveno, SCIENTIFIC REPORTS, 13, 4642 (2023). (DOI: 10.1038/s41598-023-31844-w) (abstract)
Effect of silver nanoparticle volume fraction on thermal conductivity, specific heat and viscosity of ethylene glycol base silver nanofluid: A molecular dynamics investigation, S Sarkar and NK Ghosh, JOURNAL OF MOLECULAR LIQUIDS, 378, 121635 (2023). (DOI: 10.1016/j.molliq.2023.121635) (abstract)
Structural transformation and micro-phase separation of CaO-P2O5-SiO2 system under compression, NV Hong, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 178, 111336 (2023). (DOI: 10.1016/j.jpcs.2023.111336) (abstract)
Development of an interatomic potential for mixed uranium-americium oxides and application to the determination of the structural and thermodynamic properties of (U,Am)O2 with americium contents below 50%, B Labonne and S Orlat and M Bertolus, JOURNAL OF NUCLEAR MATERIALS, 579, 154390 (2023). (DOI: 10.1016/j.jnucmat.2023.154390) (abstract)
How surface roughness affects the interparticle interactions at a liquid interface, AN Kato and YJ Jiang and W Chen and R Seto and T Li, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 641, 492-498 (2023). (DOI: 10.1016/j.jcis.2023.03.041) (abstract)
Shock compression and spall damage of dendritic high-entropy alloy CoCrFeNiCu, L Li and XY Liu and J Xu and S Hu and Y Cai and L Lu and J Cheng and Y Tang and C Li and N Zhang and S Luo, JOURNAL OF ALLOYS AND COMPOUNDS, 947, 169650 (2023). (DOI: 10.1016/j.jallcom.2023.169650) (abstract)
Multi-scale modeling of gas solubility in semi-crystalline polymers: bridging Molecular Dynamics with Lattice Fluid Theory, O Atiq and E Ricci and MG Baschetti and MG De Angelis, FLUID PHASE EQUILIBRIA, 570, 113798 (2023). (DOI: 10.1016/j.fluid.2023.113798) (abstract)
Molecular design of a highly matched and bonded interface achieves enhanced thermal boundary conductance, ST Wang and LL Ren and M Han and W Zhou and CY Wong and X Bai and R Sun and XL Zeng, NANOSCALE, 15, 8706-8715 (2023). (DOI: 10.1039/d3nr00627a) (abstract)
Adsorption Studies at the Graphene Oxide-Liquid Interface: A Molecular Dynamics Study, VS Don and L Kim and R David and JA Nauman and R Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 5920-5930 (2023). (DOI: 10.1021/acs.jpcc.2c07080) (abstract)
High-throughput manufacturing of epitaxial membranes from a single wafer by 2D materials-based layer transfer process, H Kim and YP Liu and KY Lu and CS Chang and D Sung and M Akl and K Qiao and KS Kim and BI Park and ML Zhu and JM Suh and J Kim and J Jeong and Y Baek and YJ Ji and S Kang and S Lee and NM Han and C Kim and C Choi and XY Zhang and HK Choi and YM Zhang and HZ Wang and LP Kong and NN Afeefah and MNM Ansari and J Park and K Lee and GY Yeom and S Kim and J Hwang and J Kong and SH Bae and YF Shi and S Hong and W Kong and J Kim, NATURE NANOTECHNOLOGY, 18, 464-+ (2023). (DOI: 10.1038/s41565-023-01340-3) (abstract)
Orientation-dependent ductility and deformation mechanisms in body- centered cubic molybdenum nanocrystals, HY Peng and YX Hou and H Zheng and LG Zhao and Y Zhang and WW Meng and T Liu and PL Zhao and SF Jia and JB Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 154, 107-113 (2023). (DOI: 10.1016/j.jmst.2022.12.062) (abstract)
Selective adsorption and transport of CO2-CH4 mixture under nano-confinement, J Wu and LM Shen and PY Huang and YX Gan, ENERGY, 273, 127224 (2023). (DOI: 10.1016/j.energy.2023.127224) (abstract)
Impact of oxygen and nitrogen-containing species on performance of NO removal by coal pyrolysis gas, ZZ Bai and XZ Jiang and KH Luo, PROCESS SAFETY AND ENVIRONMENTAL PROTECTION, 173, 229-236 (2023). (DOI: 10.1016/j.psep.2023.03.007) (abstract)
Tailored rigid-flexible interphase of M40X composites via block copolymers: A combined method of experimental analysis and molecular dynamic simulation, PW Yang and YH Sun and G Li and XP Yang and XB Zuo, COMPOSITES PART B-ENGINEERING, 257, 110674 (2023). (DOI: 10.1016/j.compositesb.2023.110674) (abstract)
Monte Carlo simulations of ion channeling in the presence of dislocation loops: New development in the McChasy code, P Józwik and A Caçador and K Lorenz and R Ratajczak and C Mieszczynsk, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 538, 198-204 (2023). (DOI: 10.1016/j.nimb.2023.03.002) (abstract)
Atomic diffusion, segregation, and grain boundary migration in nickel- based alloys from molecular dynamics simulations, P Simonnin and DK Schreiber and BP Uberuaga and KM Rosso, MATERIALS TODAY COMMUNICATIONS, 35, 105768 (2023). (DOI: 10.1016/j.mtcomm.2023.105768) (abstract)
Nonreciprocal forces enable cold-to-hot heat transfer between nanoparticles, SAM Loos and S Arabha and A Rajabpour and A Hassanali and É Roldán, SCIENTIFIC REPORTS, 13, 4517 (2023). (DOI: 10.1038/s41598-023-31583-y) (abstract)
Insight into Biophysicochemical Principles of Biopolymers through Simulation and Theory, HX Wan and D Xu and XW Dong and K Yang and LT Yan, CHINESE JOURNAL OF POLYMER SCIENCE, 41, 1342-1354 (2023). (DOI: 10.1007/s10118-023-2954-y) (abstract)
Controlled stretching and splitting behaviors of nanodroplets by designing surface wettability patterns, YS Wen and YS Liu, CHEMICAL ENGINEERING SCIENCE, 273, 118635 (2023). (DOI: 10.1016/j.ces.2023.118635) (abstract)
Cation-controlled permeation of charged polymers through nanocapillaries, F Faraji and M Neek-Amal and EC Neyts and FM Peeters, PHYSICAL REVIEW E, 107, 034501 (2023). (DOI: 10.1103/PhysRevE.107.034501) (abstract)
On the origins of backscattered solar wind energetic neutral hydrogen from the Moon and Mercury, F Leblanc and R Deborde and D Tramontina and E Bringa and JY Chaufray and S Aizawa and R Modolo and L Morrissey and A Woodson and S Verkercke and C Dukes, PLANETARY AND SPACE SCIENCE, 229, 105660 (2023). (DOI: 10.1016/j.pss.2023.105660) (abstract)
Atomistic insights into the inhomogeneous nature of solute segregation to grain boundaries in magnesium, RS Pei and ZC Xie and SB Yi and S Korte-Kerzel and J Guénolé and T Al-Samman, SCRIPTA MATERIALIA, 230, 115432 (2023). (DOI: 10.1016/j.scriptamat.2023.115432) (abstract)
Thermodiffusion of CO2 in Water by Nonequilibrium Molecular Dynamics Simulations, FM Coelho and LFM Franco and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2749-2760 (2023). (DOI: 10.1021/acs.jpcb.2c08260) (abstract)
Diffusion bonding of high entropy alloy and stainless steel at a relative lower temperature via surface nano-crystallization treatment, HT Gao and GQ He and Q Li and YE Li and W Hu and SJ Zhou and FM Liu and JL Yi and YP Zhang and ZH Cai and S Ogata and LJ Qiao and L Gao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 24, 475-487 (2023). (DOI: 10.1016/j.jmrt.2023.03.026) (abstract)
The patterned assembly and stepwise Vps4-mediated disassembly of composite ESCRT-III polymers drives archaeal cell division, F Hurtig and TCQ Burgers and A Cezanne and XY Jiang and FN Mol and J Traparic and AA Pulschen and T Nierhaus and G Tarrason-Risa and L Harker-Kirschneck and J Lowe and A Saric and R Vlijm and B Baum, SCIENCE ADVANCES, 9, eade5224 (2023). (DOI: 10.1126/sciadv.ade5224) (abstract)
Untra-fine-grained equiatomic CoCrNi medium entropy alloys with high density stacking faults and strengthening mechanisms, R Yang and LJ Yang and TM Wang and QH Wang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 870, 144880 (2023). (DOI: 10.1016/j.msea.2023.144880) (abstract)
Feasibility study on the use of single crystal silicon carbide as a tool material, BB Meng and T Chen and L Zhang and C Fan, MATERIALS TODAY COMMUNICATIONS, 35, 105824 (2023). (DOI: 10.1016/j.mtcomm.2023.105824) (abstract)
Concurrent Characterization of Surface Diffusion and Intermixing of Ge on Si: A Classical Molecular Dynamics Study, L Martín-Encinar and LA Marqués and I Santos and P López and L Pelaz, ADVANCED THEORY AND SIMULATIONS, 6 (2023). (DOI: 10.1002/adts.202200848) (abstract)
Ultrafast hole relaxation dynamics in quantum dots revealed by two- dimensional electronic spectroscopy, PJ Brosseau and JJ Geuchies and D Jasrasaria and AJ Houtepen and E Rabani and P Kambhampati, COMMUNICATIONS PHYSICS, 6, 48 (2023). (DOI: 10.1038/s42005-023-01169-1) (abstract)
Thermodynamic analysis of the interaction between metal vacancies and hydrogen in bulk Cu, V Fotopoulos and R Grau-Crespo and AL Shluger, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 9168-9175 (2023). (DOI: 10.1039/d3cp00085k) (abstract)
Regulated Thermal Boundary Conductance between Copper and Diamond through Nanoscale Interfacial Rough Structures, ZY Wang and FY Sun and ZH Liu and LB Zheng and DZ Wang and YH Feng, ACS APPLIED MATERIALS & INTERFACES, 15, 16162-16176 (2023). (DOI: 10.1021/acsami.2c21514) (abstract)
Interfacial Features Govern Nanoscale Jumping Droplets, K Montazeri and PH Cao and Y Won, LANGMUIR, 39, 4317-4325 (2023). (DOI: 10.1021/acs.langmuir.2c03313) (abstract)
Mechanical behavior and microstructure evolution of Al/AlCu alloy interface, B Li and ZY Zhang and XL Zhou and Y Jie and MM Liu, JOURNAL OF MATERIALS SCIENCE, 58, 5489-5502 (2023). (DOI: 10.1007/s10853-023-08200-4) (abstract)
Reactive Bimetallic Nanostructures Based on Triply Periodic Minimal Surfaces: A Molecular Dynamics Study toward the Limits of Performance, RNL Terrett and TJ Frankcombe, ACS APPLIED MATERIALS & INTERFACES, 15, 21364-21374 (2023). (DOI: 10.1021/acsami.2c22241) (abstract)
Molecular dynamics simulations of CaCl2-NaCl molten salt based on the machine learning potentials, Y Xie and M Bu and GM Zou and Y Zhang and GM Lu, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 254, 112275 (2023). (DOI: 10.1016/j.solmat.2023.112275) (abstract)
Elemental zoning enhances mass transport in zeolite catalysts for methanol to hydrocarbons, TT Le and W Qin and A Agarwal and N Nikolopoulos and DL Fu and MD Patton and C Weiland and SR Bare and JC Palmer and BM Weckhuysen and JD Rimer, NATURE CATALYSIS, 6, 254-+ (2023). (DOI: 10.1038/s41929-023-00927-2) (abstract)
Ab Initio Melting Temperatures of Bcc and Hcp Iron Under the Earth's Inner Core Condition, Y Sun and MI Mendelev and F Zhang and X Liu and B Da and CZ Wang and RM Wentzcovitch and KM Ho, GEOPHYSICAL RESEARCH LETTERS, 50, e2022GL102447 (2023). (DOI: 10.1029/2022GL102447) (abstract)
Origin of enhanced zone lines in field evaporation maps, JYW Qi and C Oberdorfer and EA Marquis and W Windl, SCRIPTA MATERIALIA, 230, 115406 (2023). (DOI: 10.1016/j.scriptamat.2023.115406) (abstract)
Heterostrain and temperature-tuned twist between graphene/h-BN bilayers, X Yang and B Zhang, SCIENTIFIC REPORTS, 13, 4364 (2023). (DOI: 10.1038/s41598-023-31233-3) (abstract)
Surface polarization enhances ionic transport and correlations in electrolyte solutions nanoconfined by conductors, F Jiménez-Angeles and A Ehlen and MO de la Cruz, FARADAY DISCUSSIONS, 246, 576-591 (2023). (DOI: 10.1039/d3fd00028a) (abstract)
Comparison of the different distribution functions in Gd-doped ceria system by molecular dynamics simulations, S Vives and D Ramel and C Meunier, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 105902 (2023). (DOI: 10.1088/1361-648X/acadc7) (abstract)
Templated Crystallization of Glycine Homopeptides: Experimental and Computational Developments, V Verma and H Mitchell and E Errington and MX Guo and JYY Heng, CHEMICAL ENGINEERING & TECHNOLOGY, 46, 1271-1278 (2023). (DOI: 10.1002/ceat.202200575) (abstract)
Sequence-to-Sequence Change-Point Detection in Single-Particle Trajectories via Recurrent Neural Network for Measuring Self-Diffusion, Q Martinez and C Chen and J Xia and H Bahai, TRANSPORT IN POROUS MEDIA, 147, 679-701 (2023). (DOI: 10.1007/s11242-023-01923-7) (abstract)
Effects of oxidizers on the ignition and combustion characteristics of aluminum nanoparticles, YT Zhou and BL Shi and QZ Chu and LJ Liao, COMPUTATIONAL MATERIALS SCIENCE, 223, 112116 (2023). (DOI: 10.1016/j.commatsci.2023.112116) (abstract)
Two-dimensional borocarbonitrides nanosheets engineered sulfonated polyether sulfone microspheres as highly efficient and photothermally recyclable adsorbents for hemoperfusion, RY Weng and LZ Zhang and YH Cao and ZH Wang and CC Zhao and JM Wang and CS Zhao, CHEMICAL ENGINEERING JOURNAL, 463, 142365 (2023). (DOI: 10.1016/j.cej.2023.142365) (abstract)
United atom and coarse grained models for crosslinked polydimethylsiloxane with applications to the rheology of silicone fluids, A Khot and RK Lindsey and JP Lewicki and A Maiti and N Goldman and MP Kroonblawd, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 9669-9684 (2023). (DOI: 10.1039/d2cp04920a) (abstract)
Do Machine-Learning Atomic Descriptors and Order Parameters Tell the Same The Case of Liquid Water, ED Donkor and A Laio and A Hassanali, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4596-4605 (2023). (DOI: 10.1021/acs.jctc.2c01205) (abstract)
Kinetics and Mechanisms of Pressure-Induced Ice Amorphization and Polyamorphic Transitions in a Machine-Learned Coarse-Grained Water Model, D Dhabal and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2847-2862 (2023). (DOI: 10.1021/acs.jpcb.3c00434) (abstract)
Charge Transport in Water-NaCl Electrolytes with Molecular Dynamics Simulations, O Gullbrekken and IT Roe and SM Selbach and SK Schnell, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2729-2738 (2023). (DOI: 10.1021/acs.jpcb.2c08047) (abstract)
Irradiation-accelerated corrosion/oxidation of the Cr coating prepared by arc-ion plating, J Wang and WJ Gong and H Chen and RQ Zhang and ZDD Ma and Y Zou and Y Feng and CY Zhan and JJ Yang, NUCLEAR ENGINEERING AND DESIGN, 406, 112252 (2023). (DOI: 10.1016/j.nucengdes.2023.112252) (abstract)
Diffraction and transmission antiresonances of lattice waves in sparse two-dimensional arrays of defect atoms, YA Kosevich and AN Darinskii and IA Strelnikov, JOURNAL OF SOUND AND VIBRATION, 553, 117663 (2023). (DOI: 10.1016/j.jsv.2023.117663) (abstract)
Molecular dynamics study of grain boundary and radiation effects on tritium population and diffusion in zirconium, ME Foster and X Zhou, JOURNAL OF NUCLEAR MATERIALS, 578, 154376 (2023). (DOI: 10.1016/j.jnucmat.2023.154376) (abstract)
Chemical inhomogeneity inhibits grain boundary fracture: A comparative study in CrCoNi medium entropy alloy, FH Cao and Y Chen and HY Wang and LH Dai, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 153, 228-241 (2023). (DOI: 10.1016/j.jmst.2023.02.002) (abstract)
Surface modification strategy for controlling wettability and ionic diffusion behaviors of calcium silicate hydrate, G Li and A Akbar and LW Zhang and F Rosei and KM Liew, APPLIED SURFACE SCIENCE, 622, 156993 (2023). (DOI: 10.1016/j.apsusc.2023.156993) (abstract)
Block-movement-based calibration of a discrete element model for fine, cohesive powders, T Kronlachner and S Pirker and T Lichtenegger, POWDER TECHNOLOGY, 421, 118411 (2023). (DOI: 10.1016/j.powtec.2023.118411) (abstract)
Hydrogen distribution between the Earth?s inner and outer core, L Yuan and G Steinle-Neumann, EARTH AND PLANETARY SCIENCE LETTERS, 609, 118084 (2023). (DOI: 10.1016/j.epsl.2023.118084) (abstract)
Quantum-mechanics-based molecular dynamics simulations of the structure and performance of sulfur-enriched Li3PS4 cathodes, SI Morozov and BV Merinov and T Das and SV Zybin and MY Yang and WA Goddard, CELL REPORTS PHYSICAL SCIENCE, 4, 101326 (2023). (DOI: 10.1016/j.xcrp.2023.101326) (abstract)
Molecular dynamic simulations of the liquid structure and fast growth of Y3Al5O12, XJ Zhang and F Liu and KF Chen and GL Zhuang and C Peng and DF Xue, CRYSTENGCOMM, 25, 2410-2417 (2023). (DOI: 10.1039/d3ce00102d) (abstract)
Dissolution of Forsterite Surface in Brine at CO2 Geo-storage Conditions: Insights from Molecular Dynamic Simulations, YM Yin and WH Zheng and SC Lin and LL Zhao, LANGMUIR, 39, 4304-4316 (2023). (DOI: 10.1021/acs.langmuir.2c03309) (abstract)
Size-Polydisperse Model Ionic Liquid in Bulk, SS Urikhinbam and LS Shagolsem, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2739-2748 (2023). (DOI: 10.1021/acs.jpcb.2c08315) (abstract)
Frequency and field-dependent response of confined electrolytes from Brownian dynamics simulations, THN Minh and G Stoltz and B Rotenberg, JOURNAL OF CHEMICAL PHYSICS, 158, 104103 (2023). (DOI: 10.1063/5.0139258) (abstract)
Classical density functional theory for interfacial properties of hydrogen, helium, deuterium, neon, and their mixtures, M Hammer and G Bauer and R Stierle and J Gross and O Wilhelmsen, JOURNAL OF CHEMICAL PHYSICS, 158, 104107 (2023). (DOI: 10.1063/5.0137226) (abstract)
Study on surface thermal oxidation of silicon carbide irradiated by pulsed laser using reactive molecular dynamics, HJ An and JS Wang and FZ Fang, JOURNAL OF CHEMICAL PHYSICS, 158, 104702 (2023). (DOI: 10.1063/5.0137778) (abstract)
Molybdenum disulfide under extreme conditions: An ab initio study on its melting, F Saiz, JOURNAL OF APPLIED PHYSICS, 133, 105102 (2023). (DOI: 10.1063/5.0139013) (abstract)
Effect of interfacial stability on microstructure and properties of carbon fiber reinforced aluminum matrix composites, HL Si and QW Zhou and S Zhou and J Zhang and WJ Liu and GH Gao and ZM Wang and PQ Hou and YD Qu and GL Li, SURFACES AND INTERFACES, 38, 102816 (2023). (DOI: 10.1016/j.surfin.2023.102816) (abstract)
Effect of the fractal dimension of nanoparticle aggregates on enhanced thermal transport in nanofluids - a molecular dynamics study, AK Madhu and UB Jayadeep and CB Sobhan, MOLECULAR SIMULATION, 49, 690-700 (2023). (DOI: 10.1080/08927022.2023.2186144) (abstract)
Preferential decomposition of the major anion in a dual-salt electrolyte facilitates the formation of organic-inorganic composite solid electrolyte interphase, F Qi and PP Yu and QW Zhou and Y Liu and QT Sun and BY Ma and XG Ren and T Cheng, JOURNAL OF CHEMICAL PHYSICS, 158, 104704 (2023). (DOI: 10.1063/5.0130686) (abstract)
Active Brownian particles in random and porous environments, F Moore and J Russo and TB Liverpool and CP Royall, JOURNAL OF CHEMICAL PHYSICS, 158, 104907 (2023). (DOI: 10.1063/5.0131340) (abstract)
Ultrathin Mo2S3 Nanowire Network for High- Sensitivity Breathable Piezoresistive Electronic Skins, CD Zhao and YQ Fang and H Chen and SN Zhang and YJ Wan and MS Riaz and Z Zhang and WJ Dong and L Diao and DY Ren and FQ Huang, ACS NANO, 17, 4862-4870 (2023). (DOI: 10.1021/acsnano.2c11564) (abstract)
Frontiers, challenges, and solutions in modeling of swift heavy ion effects in materials, N Medvedev and AE Volkov and R Rymzhanov and F Akhmetov and S Gorbunov and R Voronkov and P Babaev, JOURNAL OF APPLIED PHYSICS, 133, 100701 (2023). (DOI: 10.1063/5.0128774) (abstract)
Machine learning-based prediction for single-cell mechanics, D Nguyen and L Tao and HL Ye and Y Li, MECHANICS OF MATERIALS, 180, 104631 (2023). (DOI: 10.1016/j.mechmat.2023.104631) (abstract)
Performance analysis of thermal cloak with porous silicon structure, J Zhang and HC Zhang and Z Zhao and YY Li and C Zhang, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 143, 106730 (2023). (DOI: 10.1016/j.icheatmasstransfer.2023.106730) (abstract)
AI-aided multiscale modeling of physiologically-significant blood clots, YC Zhu and CN Han and P Zhang and GJ Cong and JR Kozloski and CC Yang and LL Zhang and YF Deng, COMPUTER PHYSICS COMMUNICATIONS, 287, 108718 (2023). (DOI: 10.1016/j.cpc.2023.108718) (abstract)
Influence of HCP/BCC interface orientation on the tribological behavior of Zr/Nb multilayer during nanoscratch: A combined experimental and atomistic study, AT AlMotasem and N Daghbouj and HS Sen and S Mirzaei and M Callisti and T Polcar, ACTA MATERIALIA, 249, 118832 (2023). (DOI: 10.1016/j.actamat.2023.118832) (abstract)
The interplay between solute atoms and vacancy clusters in magnesium alloys, P Yi and TT Sasaki and SE Prameela and TP Weihs and ML Falk, ACTA MATERIALIA, 249, 118805 (2023). (DOI: 10.1016/j.actamat.2023.118805) (abstract)
Revealing the Correlation between the Solvation Structures and the Transport Properties of Water-in-Salt Electrolytes, XY Liu and SC Lee and S Seifert and LL He and C Do and RE Winans and G Kwon and T Li, CHEMISTRY OF MATERIALS, 35, 2088-2094 (2023). (DOI: 10.1021/acs.chemmater.2c03654) (abstract)
Full-scale simulation and experimental verification of the phase- transition temperature of a VO2 nanofilm as smart window materials, YX Ma and XH Yu and ZW Liu and K Meng and JJ Xu and XH Li and HY Hou and ZH Liu, MATERIALS TODAY COMMUNICATIONS, 35, 105758 (2023). (DOI: 10.1016/j.mtcomm.2023.105758) (abstract)
Mechanism on Material Strengthening of Metastable Precipitate and Edge Dislocation in Al-Mg-Si Alloy, SN Kong and QF Liu and Z Zhang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 260 (2023). (DOI: 10.1002/pssb.202200478) (abstract)
A multi-modal pre-training transformer for universal transfer learning in metal-organic frameworks, YH Kang and H Park and B Smit and J Kim, NATURE MACHINE INTELLIGENCE, 5, 309-318 (2023). (DOI: 10.1038/s42256-023-00628-2) (abstract)
Experimental and Theoretical Study on Thermal Stability of Mixture R1234ze(E)/R32 in Organic Rankine Cycle, JY Liu and Y Liu and C Liu and LY Xin and W Yu, JOURNAL OF THERMAL SCIENCE, 32, 1595-1613 (2023). (DOI: 10.1007/s11630-023-1790-2) (abstract)
New insights into the heat capacity enhancement of nano-SiO2 doped alkali metal chloride molten salt for thermal energy storage: A molecular dynamics study, XM Yang and C Ji and JT Liu and YF Ma and BY Cao, JOURNAL OF ENERGY STORAGE, 63, 107015 (2023). (DOI: 10.1016/j.est.2023.107015) (abstract)
Post-Hydration Crosslinking of Ion Exchange Membranes to Control Water Content, A Barnett and AL Clemens and JS Oakdale and V Molinero and JJ Karnes, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 5613-5621 (2023). (DOI: 10.1021/acs.jpcc.3c00074) (abstract)
Free standing nanoindentation of penta-graphene via molecular dynamics: Mechanics and deformation mechanisms, TW Han and R Li and XY Zhang and F Scarpa, MECHANICS OF MATERIALS, 180, 104628 (2023). (DOI: 10.1016/j.mechmat.2023.104628) (abstract)
Understanding the graphene-polymer interfacial mechanical behavior via coarse-grained modeling, Y Wang and WJ Nie and L Wang and DW Zhang and KM Niu and WJ Xia, COMPUTATIONAL MATERIALS SCIENCE, 222, 112109 (2023). (DOI: 10.1016/j.commatsci.2023.112109) (abstract)
Coarse-grained methods for heterogeneous vesicles with phase-separated domains: Elastic mechanics of shape fluctuations, plate compression, and channel insertion, DA Rower and PJ Atzberger, MATHEMATICS AND COMPUTERS IN SIMULATION, 209, 342-361 (2023). (DOI: 10.1016/j.matcom.2023.02.020) (abstract)
Water clusters in liquid organic matrices of different polarity, P Maczugowska and P Zawadzka and K Halagan and M Pastorczak and J Sadlej and M Kozanecki, JOURNAL OF MOLECULAR LIQUIDS, 378, 121580 (2023). (DOI: 10.1016/j.molliq.2023.121580) (abstract)
Experiment and multiscale molecular simulations on the Cu absorption by biochar-modified asphalt: An insight into removal capability and mechanism of heavy metals from stormwater runoff, YL Yaphary and MJ He and GY Lu and FL Zou and PF Liu and DCW Tsang and Z Leng, CHEMICAL ENGINEERING JOURNAL, 462, 142205 (2023). (DOI: 10.1016/j.cej.2023.142205) (abstract)
TEM-MD characterization of KDP deformation mechanisms under nanoindentation, SY Yang and LC Zhang and ZH Wu and RF Webster and C Kong and SLY Chang, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 43, 3844-3848 (2023). (DOI: 10.1016/j.jeurceramsoc.2023.02.031) (abstract)
Frictional Weakening of Vibrated Granular Flows, AH Clark and EE Brodsky and J Nasrin and SE Taylor, PHYSICAL REVIEW LETTERS, 130, 118201 (2023). (DOI: 10.1103/PhysRevLett.130.118201) (abstract)
Fluctuations in local shear-fault energy produce unique and dominating strengthening in metastable complex concentrated alloys, W Li and S Lyu and Y Chen and AHW Ngan, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e209188120 (2023). (DOI: 10.1073/pnas.2209188120) (abstract)
Continuum Modeling with Functional Lennard-Jones Parameters for DNA- Graphene Interactions, K Stevens and N Thamwattana and TD Thien, ADVANCED THEORY AND SIMULATIONS, 6 (2023). (DOI: 10.1002/adts.202200896) (abstract)
Implementation of probe rheology simulation technique in atomistically detailed molecular dynamics simulations, P Nourian and AJ Peters, JOURNAL OF COMPUTATIONAL CHEMISTRY, 44, 1484-1492 (2023). (DOI: 10.1002/jcc.27099) (abstract)
Assessing the unsaturated transport and adsorption properties of ions in nanopores of realistic hydrated-calcium-silicate gel using molecular dynamics simulations, Q Yu and YX Lin and T Guo and RJ Wen and C Wang and YM Tu and G Sas and L Elfgren, COMPUTATIONAL MATERIALS SCIENCE, 222, 112121 (2023). (DOI: 10.1016/j.commatsci.2023.112121) (abstract)
Insight into the decay mechanism of non-ultra-thin silicon film anode for lithium-ion batteries, L Chai and XY Wang and B Su and XG Li and WD Xue, ELECTROCHIMICA ACTA, 448, 142112 (2023). (DOI: 10.1016/j.electacta.2023.142112) (abstract)
Role of Al in Cu-Zr-Al thin film metallic glasses: Molecular dynamics and experimental study, J Houska and P Zeman, COMPUTATIONAL MATERIALS SCIENCE, 222, 112104 (2023). (DOI: 10.1016/j.commatsci.2023.112104) (abstract)
Upcycling of Waste Plastic into Hybrid Carbon Nanomaterials, KM Wyss and JT Li and PA Advincula and KV Bets and WY Chen and L Eddy and KJ Silva and JL Beckham and JH Chen and W Meng and B Deng and S Nagarajaiah and BI Yakobson and JM Tour, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202209621) (abstract)
Computational Investigation on Water and Ion Transport in MoS2 Nanoporous Membranes: Implications for Water Desalination, RF Dillenburg and JPK Abal and MC Barbosa, ACS APPLIED NANO MATERIALS, 6, 4465-4476 (2023). (DOI: 10.1021/acsanm.2c05554) (abstract)
Bridging necking and shear-banding mediated tensile failure in glasses, D Richard and ET Lund and J Schroers and E Bouchbinder, PHYSICAL REVIEW MATERIALS, 7, L032601 (2023). (DOI: 10.1103/PhysRevMaterials.7.L032601) (abstract)
How droplets pin on solid surfaces, JM Zhang and W Ding and U Hampel, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 640, 940-948 (2023). (DOI: 10.1016/j.jcis.2023.03.031) (abstract)
A comprehensive atomistic investigation on the cascade induced helium bubble motion in bcc iron for neutron irradiated RAFM steels, LL Li and L Peng and JY Shi and YS Hu and YJ Sun and CW Hu, JOURNAL OF NUCLEAR MATERIALS, 578, 154373 (2023). (DOI: 10.1016/j.jnucmat.2023.154373) (abstract)
Thermal cloaking phenomenon in the convex structure silicon film, J Zhang and HC Zhang and Q Wang and WB Sun, SOLID STATE COMMUNICATIONS, 364, 115131 (2023). (DOI: 10.1016/j.ssc.2023.115131) (abstract)
Modeling microstructural mechanical behavior of expansive soil at various water contents and dry densities by molecular dynamics simulation, JP Du and AN Zhou and XS Lin and D Robert and F Giustozzi and J Kodikara, COMPUTERS AND GEOTECHNICS, 158, 105371 (2023). (DOI: 10.1016/j.compgeo.2023.105371) (abstract)
Insights on the dissolution of water in an albite melt at high pressures and temperatures from a direct structural analysis, RA Mayanovic and AJ Anderson and D Romine and CJ Benmore, SCIENTIFIC REPORTS, 13, 4012 (2023). (DOI: 10.1038/s41598-023-31043-7) (abstract)
Desorption of a Flexible Polymer with Activity from a Homogeneous Attractive Surface, GQ Feng and WD Tian, MACROMOLECULES, 56, 2542-2550 (2023). (DOI: 10.1021/acs.macromol.2c01907) (abstract)
Atomistic simulation of {0001}(1210) crack propagation with Nb precipitates in a-Zr, H Ji and J Yin and G Wei and WS Lai and BX Liu and JB Liu, RARE METALS, 42, 1663-1669 (2023). (DOI: 10.1007/s12598-023-02285-1) (abstract)
Impact of ethylene glycol on ions influencing corrosion in pores between iron oxide and calcium carbonate, R Olsen and B Kvamme, MOLECULAR SIMULATION, 49, 664-677 (2023). (DOI: 10.1080/08927022.2023.2184298) (abstract)
Studying Crack Generation Mechanism in Single-Crystal Sapphire During Ultra-precision Machining by MD Simulation-Based Slip/Fracture Activation Model, SB Kwon and A Nagaraj and DL Xi and YY Du and DN Kim and WK Kim and SK Min, INTERNATIONAL JOURNAL OF PRECISION ENGINEERING AND MANUFACTURING, 24, 715-727 (2023). (DOI: 10.1007/s12541-023-00776-w) (abstract)
Disassembly of Amphiphilic AB Block Copolymer Vesicles in Selective Solvents: A Molecular Dynamics Simulation Study, X Feng and N Yan and J Jin and W Jiang, MACROMOLECULES, 56, 2560-2567 (2023). (DOI: 10.1021/acs.macromol.2c02352) (abstract)
Microstructure and deformation mechanism of dual-phase Al0.5CoCrNiFe high-entropy alloy, YG Tong and N Tian and HF Huang and ZB Zhang and XB Liang and XX Ji and JZ Fang and YL Hu, RARE METALS, 42, 2020-2027 (2023). (DOI: 10.1007/s12598-022-02205-9) (abstract)
Fracture resistance of graphene origami under nanoindentation, Y Wang and YH Zhang and R Gover and J Yang and YY Zhang, CARBON, 207, 67-76 (2023). (DOI: 10.1016/j.carbon.2023.02.064) (abstract)
Strain-induced dark exciton generation in rippled monolayer MoS2, SY Lee and WS Yun and JD Lee, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 9894-9900 (2023). (DOI: 10.1039/d2cp05879k) (abstract)
Controlling self-assembling co-polymer coatings of hydrophilic polysaccharide substrates via co-polymer block length ratio, A Scacchi and K Hasheminejad and SJ Nikkhah and M Sammalkorpi, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 640, 809-819 (2023). (DOI: 10.1016/j.jcis.2023.02.117) (abstract)
Insights from an OKMC simulation of dose rate effects on the irradiated microstructure of RPV model alloys, JY Li and CH Zhang and I Martin- Bragado and YT Yang and TS Wang, NUCLEAR ENGINEERING AND TECHNOLOGY, 55, 958-967 (2023). (DOI: 10.1016/j.net.2022.11.018) (abstract)
Profiling the off-center atomic displacements in CuCl at finite temperatures with a deep-learning potential, ZH Wang and XY Chen and Z Zhang and X Zhang and SH Wei, PHYSICAL REVIEW MATERIALS, 7, 034601 (2023). (DOI: 10.1103/PhysRevMaterials.7.034601) (abstract)
The effect of glass structure and local rare earth site symmetry on the optical properties of rare earth doped alkaline earth aluminosilicate glasses, A Herrmann and AA Assadi and R Lachheb and M Zekri and A Erlebach and K Damak and R Maalej and M Sierka and C Rüssel, ACTA MATERIALIA, 249, 118811 (2023). (DOI: 10.1016/j.actamat.2023.118811) (abstract)
Kelvin-Helmholtz instability in a compressible dust fluid flow, K Kumar and P Bandyopadhyay and S Singh and VS Dharodi and A Sen, SCIENTIFIC REPORTS, 13, 3979 (2023). (DOI: 10.1038/s41598-023-30992-3) (abstract)
Microscopic insights on the effects of flue gas components on CH4-CO2 replacement in natural gas hydrate, YL Zhang and M Cui and GM Xin and DX Li, GAS SCIENCE AND ENGINEERING, 112, 204947 (2023). (DOI: 10.1016/j.jgsce.2023.204947) (abstract)
The MD simulation of friction heat dissipation and generation in high- speed dry sliding system, K Chen and Y Song and PF Ding and ZW Ke and ZX Zhao, ENERGY REPORTS, 9, 101-112 (2023). (DOI: 10.1016/j.egyr.2023.02.066) (abstract)
Molecular dynamics study on the thermodynamic stability and structural evolution of crown-jewel structured PdCu nanoalloys, Q Liu and YJ Zhang and P Qian, RSC ADVANCES, 13, 7963-7971 (2023). (DOI: 10.1039/d2ra08024a) (abstract)
Molecular dynamics study of the finite-size effect in 2D nanoribbon silicene, NT Long and TQ Tuan and DA Thuy and QD Ho and HA Huy, MOLECULAR SIMULATION, 49, 655-663 (2023). (DOI: 10.1080/08927022.2023.2184182) (abstract)
Quantum Informed Machine-Learning Potentials for Molecular Dynamics Simulations of CO2's Chemisorption and Diffusion in Mg-MOF-74, BW Zheng and FL Oliveira and RNB Ferreira and M Steiner and H Hamann and GX Gu and BQ Luan, ACS NANO, 17, 5579-5587 (2023). (DOI: 10.1021/acsnano.2c11102) (abstract)
Strain-Driven Faceting of Graphene-Catalyst Interfaces, M Surana and G Ananthakrishnan and MM Poss and JJ Yaacoub and KH Zhang and T Ahmed and NC Admal and P Pochet and HT Johnson and S Tawfick, NANO LETTERS, 23, 1659-1665 (2023). (DOI: 10.1021/acs.nanolett.2c03911) (abstract)
Integrating Machine Learning in the Coarse-Grained Molecular Simulation of Polymers, E Ricci and N Vergadou, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2302-2322 (2023). (DOI: 10.1021/acs.jpcb.2c06354) (abstract)
Structural mechanisms of enhanced mechanical properties in amorphous- nanocrystalline ZrCu alloys under irradiation, ZY Gan and PW Wang and MF Li and YH Zhou and B Malomo and L Yang, JOURNAL OF MATERIALS SCIENCE, 58, 5061-5071 (2023). (DOI: 10.1007/s10853-023-08340-7) (abstract)
Reactive force-field MD simulation on the pyrolysis process of phenolic with various cross-linked and branched structures, YS Yan and JB Xu and SL Liu and M Wang and C Yang, CHEMICAL ENGINEERING SCIENCE, 272, 118606 (2023). (DOI: 10.1016/j.ces.2023.118606) (abstract)
Anisotropic cutting mechanisms on the surface quality in ultra- precision machining of R-plane sapphire, YH Wang and ZQ Liang and WX Zhao and XB Wang and H Wang, APPLIED SURFACE SCIENCE, 622, 156868 (2023). (DOI: 10.1016/j.apsusc.2023.156868) (abstract)
Dynamic microstructure evolution of charged kaolinites with counterions during hydration-A large-scale molecular dynamics study, HM Sun and X Kang, COMPUTERS AND GEOTECHNICS, 158, 105334 (2023). (DOI: 10.1016/j.compgeo.2023.105334) (abstract)
Linear complexions directly modify dislocation motion in face-centered cubic alloys, D Singh and V Turlo and DS Gianola and TJ Rupert, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 870, 144875 (2023). (DOI: 10.1016/j.msea.2023.144875) (abstract)
Atomistic simulations of martensitic transformation processes for metastable FeMnCoCr high-entropy alloy, P Wang and YC Lin and Y Cao and HR Zhao and QQ Li and HT Wang, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 66, 998-1006 (2023). (DOI: 10.1007/s11431-022-2146-9) (abstract)
Modeling Catalyzed Reactions on Metal-Doped Amorphous Silicates: The Case of Niobium-Catalyzed Ethylene Epoxidation, KH Zhang and M Caricato, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 4984-4997 (2023). (DOI: 10.1021/acs.jpcc.3c00213) (abstract)
Atomistic study on reaction kinetics and reactivity of Ni/Al clad particles composites under shock loading, YF Xie and JL Shao and R Liu and PW Chen, JOURNAL OF CHEMICAL PHYSICS, 158, 094706 (2023). (DOI: 10.1063/5.0133766) (abstract)
Effect of oxidation on mechanical properties of copper nanowire: A ReaxFF (reactive force field) molecular dynamics study, G Aral and MM Islam, JOURNAL OF APPLIED PHYSICS, 133, 095302 (2023). (DOI: 10.1063/5.0137394) (abstract)
A New Spinel Chloride Solid Electrolyte with High Ionic Conductivity and Stability for Na-Ion Batteries, JH Liu and S Wang and Y Kawazoe and Q Sun, ACS MATERIALS LETTERS, 5, 1009-1017 (2023). (DOI: 10.1021/acsmaterialslett.3c00119) (abstract)
A variational approach to assess reaction coordinates for two-step crystallization, AR Finney and M Salvalaglio, JOURNAL OF CHEMICAL PHYSICS, 158, 094503 (2023). (DOI: 10.1063/5.0139842) (abstract)
Confined ionic liquids films under shear: The importance of the chemical nature of the solid surface, K Bernardino and MCC Ribeiro, JOURNAL OF CHEMICAL PHYSICS, 158, 094712 (2023). (DOI: 10.1063/5.0141388) (abstract)
Effects of interfacial molecular mobility on thermal boundary conductance at solid-liquid interface, A Anandakrishnan and B Ramos- Alvarado and SK Kannam and SP Sathian, JOURNAL OF CHEMICAL PHYSICS, 158, 094710 (2023). (DOI: 10.1063/5.0131536) (abstract)
Development of Deep Potentials of Molten MgCl2-NaCl and MgCl2-KCl Salts Driven by Machine Learning, TR Xu and XJ Li and Y Wang and ZF Tang, ACS APPLIED MATERIALS & INTERFACES, 15, 14184-14195 (2023). (DOI: 10.1021/acsami.2c19272) (abstract)
Effects of surface defects on mechanical properties and fracture mechanism of gallium selenide/graphene heterostructure, TBT Tran and TH Fang and DQ Doan, MECHANICS OF MATERIALS, 180, 104610 (2023). (DOI: 10.1016/j.mechmat.2023.104610) (abstract)
A novel strengthening mechanism in crystalline/amorphous dual-phase Mg alloys: A molecular dynamics study, L Han and HY Song and M An and T Shen and Y Li, JOURNAL OF NON-CRYSTALLINE SOLIDS, 608, 122241 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122241) (abstract)
Stress-dependent nanowear of nickel-based single crystal superalloy: Transition from hillock to groove, YQ Liu and Y Wang and YM Peng and W Shi and X Chen and X Wei and LM Qian and L Chen, TRIBOLOGY INTERNATIONAL, 183, 108395 (2023). (DOI: 10.1016/j.triboint.2023.108395) (abstract)
A chemo-mechanical coupling model of oxidation and interlayer cracking of copper nanowires, YL Gong and X Yan and JC Wen and QH Meng and A Li and XH Shi, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 174, 105259 (2023). (DOI: 10.1016/j.jmps.2023.105259) (abstract)
Anharmonic phonon behavior via irreducible derivatives: Self-consistent perturbation theory and molecular dynamics, E Xiao and CA Marianetti, PHYSICAL REVIEW B, 107, 094303 (2023). (DOI: 10.1103/PhysRevB.107.094303) (abstract)
Predictive modelling for enhanced scratching of brittle ceramics with magneto-plasticity, YF Guo and JM Zhan and YJ Lee and WF Lu and H Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 249, 108272 (2023). (DOI: 10.1016/j.ijmecsci.2023.108272) (abstract)
Impact of interfacial compositional diffusion on interfacial phonon scattering and transmission in GaN/AlN heterostructure, XY Liu and QJ Wang and RZ Wang and S Wang and XJ Liu, JOURNAL OF APPLIED PHYSICS, 133, 095101 (2023). (DOI: 10.1063/5.0134903) (abstract)
Influence of matrix recrystallization and nanofiller porosity on the interfacial properties of holey graphene-aluminium nanocomposites, C Guarda and B Faria and N Silvestre and JNC Lopes, COMPOSITE STRUCTURES, 312, 116856 (2023). (DOI: 10.1016/j.compstruct.2023.116856) (abstract)
The anomalous annealing hardening behaviors in commercial pure Tantalum foil, S Wang and M Kang and X Han and C Chen and Z Zhang and Z Zhong and L Luo, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 870, 144878 (2023). (DOI: 10.1016/j.msea.2023.144878) (abstract)
Atomistic origin of shear induced quasi-plastic deformation in boron carbide, YD Shen and KM Reddy and J Li and MW Chen and Q An, ACTA MATERIALIA, 249, 118828 (2023). (DOI: 10.1016/j.actamat.2023.118828) (abstract)
Ionic fluctuations in finite volumes: fractional noise and hyperuniformity, THN Minh and B Rotenberg and S Marbach, FARADAY DISCUSSIONS, 246, 225-250 (2023). (DOI: 10.1039/d3fd00031a) (abstract)
Dynamical behaviors of nanodroplets impinging on solid surfaces in the presence of electric fields, L Pan and YH Chen and Z Li and XQ Xie, NANOSCALE, 15, 6215-6224 (2023). (DOI: 10.1039/d2nr06486c) (abstract)
The Biological Qubit: Calcium Phosphate Dimers, Not Trimers, S Agarwal and DR Kattnig and CD Aiello and AS Banerjee, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 2518-2525 (2023). (DOI: 10.1021/acs.jpclett.2c03945) (abstract)
Uncertainty-aware molecular dynamics from Bayesian active learning for phase transformations and thermal transport in SiC, Y Xie and J Vandermause and S Ramakers and NH Protik and A Johansson and B Kozinsky, NPJ COMPUTATIONAL MATERIALS, 9, 36 (2023). (DOI: 10.1038/s41524-023-00988-8) (abstract)
Isolating Chemical Reaction Mechanism as a Variable with Reactive Coarse-Grained Molecular Dynamics: Step-Growth versus Chain- Growth Polymerization, JJ Karnes and TH Weisgraber and CC Cook and DN Wang and JC Crowhurst and CA Fox and BS Harris and JS Oakdale and R Faller and M Shusteff, MACROMOLECULES, 56, 2225-2233 (2023). (DOI: 10.1021/acs.macromol.2c02069) (abstract)
C-B-A Test of DNA Force Fields, IA Strelnikov and NA Kovaleva and AP Klinov and EA Zubova, ACS OMEGA, 8, 10253-10265 (2023). (DOI: 10.1021/acsomega.2c07781) (abstract)
ReaxFF molecular dynamics simulation of the thermal decomposition reaction of bio-based polyester materials, XY Li and Y Han and JJ Qu and QH Chen and Y Wei and GY Hou and J Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 9445-9453 (2023). (DOI: 10.1039/d2cp04799c) (abstract)
A heterogeneous processing-in-memory approach to accelerate quantum chemistry simulation, ZS Liu and Z Xie and WQ Dong and MT Yuan and HH You and D Li, PARALLEL COMPUTING, 116, 103017 (2023). (DOI: 10.1016/j.parco.2023.103017) (abstract)
Atomistic study of internal stress effect on scratching behavior in titanium single crystal, AS Xu and Q Zu and S Wu and B Yang and LB Zhao and N Hu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 23, 5230-5238 (2023). (DOI: 10.1016/j.jmrt.2023.02.127) (abstract)
Investigation of the mechanical stability of polyethylene glycol hydrogel reinforced with cellulose nanofibrils for wound healing: Molecular dynamics simulation, A Koochaki and M Shahgholi and SM Sajadi and E Babadi and M Inc, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 151, 1-7 (2023). (DOI: 10.1016/j.enganabound.2023.02.055) (abstract)
Density anomaly in water-alcohol mixtures: Minimum model for structure makers and breakers, MA Habitzreuter and MC Barbosa, PHYSICAL REVIEW E, 107, 034601 (2023). (DOI: 10.1103/PhysRevE.107.034601) (abstract)
Truncated atomic plane wave method for subband structure calculations of moir? systems, WQ Miao and C Li and X Han and D Pan and X Dai, PHYSICAL REVIEW B, 107, 125112 (2023). (DOI: 10.1103/PhysRevB.107.125112) (abstract)
The characterization of plastic behavior and mechanical properties in the gradient nanostructured copper, WA Siswanto and RM Romero-Parra and R Sivaraman and AT Jalil and MA Gatea and MS Alhassan and ZH Mahmoud, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART L-JOURNAL OF MATERIALS-DESIGN AND APPLICATIONS, 237, 1910-1920 (2023). (DOI: 10.1177/14644207231161752) (abstract)
Investigation of nanoparticles shape that influence the thermal conductivity and viscosity in argon-based nanofluids: A molecular dynamics simulation, RH Zhang and XH Zhang and S Qing and ZM Luo and YQ Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 207, 124031 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124031) (abstract)
Molecular dynamics simulations of Carbyne/Carbon nanotube gigahertz oscillators, RC Liu and YS Zhao and C Sui and YA Sang and WZ Hao and JX Li and JY Wu and XD He and C Wang, COMPUTATIONAL MATERIALS SCIENCE, 222, 112105 (2023). (DOI: 10.1016/j.commatsci.2023.112105) (abstract)
Effects of cooling rate on the glass formation process and the microstructural evolution of Silver mono-component metallic glass, T El Hafi and O Bajjou and H Jabraoui and J Louafi and M Mazroui and Y Lachtioui, CHEMICAL PHYSICS, 569, 111873 (2023). (DOI: 10.1016/j.chemphys.2023.111873) (abstract)
Atomistic insights into the H2 adsorption and desorption behavior of novel Li-functionalized polycrystalline CNTs, S Mishra and N Luhadiya and SI Kundalwal, CARBON, 207, 23-35 (2023). (DOI: 10.1016/j.carbon.2023.03.002) (abstract)
Concentration dependence of yield stress of bentonite suspension and corresponding particle interactions, RS Deng and B Chen and CF Liu, COMPUTERS AND GEOTECHNICS, 157, 105358 (2023). (DOI: 10.1016/j.compgeo.2023.105358) (abstract)
Molecular insights into the electric double-layer structure at a polymer electrolyte-electrode interface, AS Asha and JN Iroegbu and BRB Visayas and M Mayes and CW Shen, ELECTROCHIMICA ACTA, 446, 142131 (2023). (DOI: 10.1016/j.electacta.2023.142131) (abstract)
Soil amended with Algal Biochar Reduces Mobility of deicing salt contaminants in the environment: An atomistic insight, F Pahlavan and H Ghasemi and H Yazdani and EH Fini, CHEMOSPHERE, 323, 138172 (2023). (DOI: 10.1016/j.chemosphere.2023.138172) (abstract)
Superfast Mass Transport of Na/K Via Mesochannels for Dendrite-Free Metal Batteries, WB Ye and X Li and BW Zhang and WC Liu and Y Cheng and XH Fan and HH Zhang and YP Liu and QF Dong and MS Wang, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202210447) (abstract)
Analyte-Driven Clustering of Bio-Conjugated Magnetic Nanoparticles, T Potisk and J Sablic and D Svensek and E Sanz-de Diego and FJ Teran and M Praprotnik, ADVANCED THEORY AND SIMULATIONS, 6 (2023). (DOI: 10.1002/adts.202200796) (abstract)
Composition-dependent fracture energy in metallic glasses, H Li and JC Zhang and PS Branicio and ZD Sha, PHYSICAL REVIEW MATERIALS, 7, 035602 (2023). (DOI: 10.1103/PhysRevMaterials.7.035602) (abstract)
Interactions of Oil Shale and Hydrogen-Rich Wastes during Co-pyrolysis: Co-pyrolysis of Oil Shale and Waste Tire, M Mu and XX Han and S Wang and XM Jiang, ENERGY & FUELS, 37, 4222-4232 (2023). (DOI: 10.1021/acs.energyfuels.2c02954) (abstract)
Self-assembly of amphiphilic polyelectrolytes in trivalent salt solution, LY Liu and FJ Wang and XY Liu and LD Guo and XJ Gao and HG Tan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 10042-10053 (2023). (DOI: 10.1039/d3cp00053b) (abstract)
Effect of functionalization and defects on thermal conductivity of graphene sheets modified asphalt nanocomposites, FH Nie and CL Chow and D Lau, APPLIED SURFACE SCIENCE, 621, 156804 (2023). (DOI: 10.1016/j.apsusc.2023.156804) (abstract)
Effect of irradiation damage on the tensile deformation of a-zirconium systems: A molecular dynamics study, E Torres and C Maxwell, COMPUTATIONAL MATERIALS SCIENCE, 222, 112088 (2023). (DOI: 10.1016/j.commatsci.2023.112088) (abstract)
Machine learning insight into h-BN growth on Pt(111) from atomic states, K Yeo and S Jeong, APPLIED SURFACE SCIENCE, 621, 156893 (2023). (DOI: 10.1016/j.apsusc.2023.156893) (abstract)
Quantifying the Molecular Polarization Response of Liquid Water Interfaces at Heterogeneously Charged Surfaces, S Shin and AP Willard, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 1843-1852 (2023). (DOI: 10.1021/acs.jctc.2c01256) (abstract)
Thermo-physical characteristics of 3C-SiC structure subjected to microwave exposure: A molecular dynamics study, TL Dora and A Owhal and T Roy and SU Belgamwar and S Goel and HY Nezhad and RR Mishra, MATERIALS TODAY COMMUNICATIONS, 35, 105693 (2023). (DOI: 10.1016/j.mtcomm.2023.105693) (abstract)
Super Strengthening Nano-Polycrystalline Diamond through Grain Boundary Thinning, MG Yao and FR Shen and DZ Guo and H Zhang and CG Zhai and YC Shang and JJ Dong and YL Zhao and ZD Liu and ZP Li and HX Li and HD Li and Q An and BB Liu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202214696) (abstract)
Microscopic Mechanism of Tunable Thermal Conductivity in Carbon Nanotube-Geopolymer Nanocomposites, WK Liu and L Qin and CY Zhao and SH Ju, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 2267-2276 (2023). (DOI: 10.1021/acs.jpcb.2c08962) (abstract)
Suppressing the Surface Amorphization of Ba0.5Sr0.5Co0.8Fe0.2O3- δ Perovskite toward Oxygen Catalytic Reactions by Introducing the Compressive Stress, FY Liu and NX Wu and R Guo and H Miao and F Wang and C Yang and JL Yuan, INORGANIC CHEMISTRY, 62, 4373-4384 (2023). (DOI: 10.1021/acs.inorgchem.3c00158) (abstract)
Proper orthogonal descriptors for efficient and accurate interatomic potentials, NC Nguyen and A Rohskopf, JOURNAL OF COMPUTATIONAL PHYSICS, 480, 112030 (2023). (DOI: 10.1016/j.jcp.2023.112030) (abstract)
Modelling shear thinning of Imidazolium-based ionic liquids, T Yamada and PA Bonnaud and S Tejima and JI Fujita, CHEMICAL PHYSICS LETTERS, 816, 140387 (2023). (DOI: 10.1016/j.cplett.2023.140387) (abstract)
Interfacial nanobubbles' growth at the initial stage of electrocatalytic hydrogen evolution, JW Yu and KD Hu and ZY Zhang and L Luo and YW Liu and DJ Zhou and FM Wang and Y Kuang and HJ Xu and H Li and HH Duan and XM Sun, ENERGY & ENVIRONMENTAL SCIENCE, 16, 2068-2079 (2023). (DOI: 10.1039/d2ee04143j) (abstract)
A Molecular Dynamics Study on the Local Structure of Al90Sm10 Marginal Metallic Glass and Liquid, D Saritürk and YE Kalay, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 54, 2320-2328 (2023). (DOI: 10.1007/s11661-023-07015-x) (abstract)
Atomistic simulations of temperature-induced switchable morphology in graphene nanodrum, Y Chen and ZR Guo and TC Chang, COMPUTATIONAL MATERIALS SCIENCE, 222, 112102 (2023). (DOI: 10.1016/j.commatsci.2023.112102) (abstract)
Atomic-scale analysis of deformation behavior of face-centered cubic nanocrystalline high-entropy alloys with different grain sizes at high strain rates, J Jiang and WF Sun and N Luo and PW Chen, MATERIALS CHEMISTRY AND PHYSICS, 300, 127556 (2023). (DOI: 10.1016/j.matchemphys.2023.127556) (abstract)
Crystal orientation-dependent tensile mechanical behavior and deformation mechanisms of zinc-blende ZnSe nanowires, ASMJ Islam and MS Hasan and MS Islam and AG Bhuiyan and C Stampfl and JW Park, SCIENTIFIC REPORTS, 13, 3532 (2023). (DOI: 10.1038/s41598-023-30601-3) (abstract)
MgO/Molten salt interfacial thermal transport and its consequences on thermophysical property enhancement: A molecular dynamics study, F Liang and XL Wei and WL Wang and J Ding and SL Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 207, 124022 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.124022) (abstract)
Isotope doping-induced crossover shift in the thermal conductivity of thin silicon nanowires, ZY Zhou and K Xu and ZX Song and Z Wang and YW Lin and Q Shi and YC Hao and YQ Fu and ZS Zhang and JY Wu, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 085702 (2023). (DOI: 10.1088/1361-648X/acab4a) (abstract)
Bulk moduli of two-dimensional Yukawa solids and liquids obtained from periodic compressions, SY Lu and D Huang and A Shahzad and Y Feng, PLASMA SCIENCE & TECHNOLOGY, 25, 035002 (2023). (DOI: 10.1088/2058-6272/ac94ba) (abstract)
Molecular Dynamics Simulation on Effect of Temperature and Pressure on Viscoelasticity of Polyurethane Elastomers, W Cheng and BH Wang and WF Wang and B Wang and XY Zhao and YY Gao, ACTA POLYMERICA SINICA, 54, 398-408 (2023). (DOI: 10.11777/j.issn1000-3304.2022.22257) (abstract)
Molecular dynamics study on the slippage of liquid lithium flow in tungsten nanochannels, S Liu and X Yu, NUCLEAR FUSION, 63, 036007 (2023). (DOI: 10.1088/1741-4326/acb27c) (abstract)
Nano and Sub-nano Scale Friction Behavior in Rotary Processing of 6H-SiC with Different Off-Axis Angles, BB Meng and C Li, TRIBOLOGY LETTERS, 71, 21 (2023). (DOI: 10.1007/s11249-023-01692-w) (abstract)
Revealing Mechanisms of Aging and Moisture on Thermodynamic Properties and Failure Patterns of Asphalt-Aggregate Interface from the Molecular Scale, M Zhai and JL Li and RR Wang and JC Yue and XF Wang, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 35, 04022486 (2023). (DOI: 10.1061/(ASCE)MT.1943-5533.0004656) (abstract)
Simulation of bulk and grain boundary diffusion phenomena in a high entropy CoCrFeMnNi alloy by molecular dynamics, F Junhong and Z Weiqiang, PHYSICA SCRIPTA, 98, 035006 (2023). (DOI: 10.1088/1402-4896/acb17e) (abstract)
Nano-deterioration of steel passivation film: chloride attack in material defects, MH Wang and SR Wu and P Wang and BQ Dong and ML Ma and Z Wang and J Zhong and HS Li and DS Hou, MATERIALS AND STRUCTURES, 56, 35 (2023). (DOI: 10.1617/s11527-023-02121-z) (abstract)
HPC Hardware Design Reliability Benchmarking With HDFIT, P Omland and A Netti and Y Peng and A Baldovin and M Paulitsch and G Espinosa and J Parra and G Hinz and A Knoll, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 34, 995-1006 (2023). (DOI: 10.1109/TPDS.2023.3237777) (abstract)
The influence of particle size distribution on the stress distribution in granular materials, DY Liu and C O'Sullivan and JAH Carraro, GEOTECHNIQUE, 73, 250-264 (2023). (DOI: 10.1680/jgeot.21.00127) (abstract)
Impact of Ionic Correlations on Selective Salt Transport in Ligand- Functionalized Polymer Membranes, HS Sachar and N Marioni and ES Zofchak and V Ganesan, MACROMOLECULES, 56, 2194-2208 (2023). (DOI: 10.1021/acs.macromol.2c02380) (abstract)
Interfacial Adsorption Kinetics of Methane in Microporous Kerogen, RX Wang and S Datta and J Li and SFK Al-Afnan and L Gibelli and MK Borg, LANGMUIR, 39, 3742-3751 (2023). (DOI: 10.1021/acs.langmuir.2c03485) (abstract)
Direct Observation of Transient Structural Dynamics of Atomically Thin Halide Perovskite Nanowires, MY Gao and Y Park and JB Jin and PC Chen and H Devyldere and Y Yang and CY Song and ZN Lin and QC Zhao and M Siron and MC Scott and DT Limmer and PD Yang, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 4800-4807 (2023). (DOI: 10.1021/jacs.2c13711) (abstract)
Molecular dynamics study on evaporation of metal nitrate-containing nanodroplets in flame spray pyrolysis, DY Hou and G Wang and JQ Gao and KH Luo, NANOSCALE, 15, 5877-5890 (2023). (DOI: 10.1039/d3nr00060e) (abstract)
A Review of the Mechanical Properties of Graphene Aerogel Materials: Experimental Measurements and Computer Simulations, PH Qi and HX Zhu and F Borodich and Q Peng, MATERIALS, 16, 1800 (2023). (DOI: 10.3390/ma16051800) (abstract)
A molecular dynamics study of water confined in between two graphene sheets under compression, ML Tseng and A Adesiyan and A Gassoumi and NE Gorji, JOURNAL OF NANOPARTICLE RESEARCH, 25, 51 (2023). (DOI: 10.1007/s11051-023-05698-2) (abstract)
Arrested coarsening and large density fluctuations in driven particle mixtures in two dimensions, MO Lavrentovich and D Bolmatov and JMY Carrillo, NEW JOURNAL OF PHYSICS, 25, 033006 (2023). (DOI: 10.1088/1367-2630/acb794) (abstract)
Crosslinking Rapidly Cured Epoxy Resin Thermosets: Experimental and Computational Modeling and Simulation Study, A Al-Qatatsheh and JC Capricho and P Raiteri and S Juodkazis and N Salim and N Hameed, POLYMERS, 15, 1325 (2023). (DOI: 10.3390/polym15051325) (abstract)
Atomic simulations of primary irradiation damage in U-Mo-Xe system, WH Ouyang and JB Liu and WS Lai and JH Li and BX Liu, CHINESE PHYSICS B, 32, 036101 (2023). (DOI: 10.1088/1674-1056/ac9366) (abstract)
Dispersion Free Energy of Carbon Nanotubes in Water Systems, R Jono and S Tejima and JI Fujita, CHEMISTRY LETTERS, 52, 156-159 (2023). (DOI: 10.1246/cl.230011) (abstract)
A molecular dynamics study of atomic diffusion effects on thermomechanical properties applying laser additive alloying process for the Cantor high entropy alloy, M Farias and H Hu and SS Zhang and JZ Li and B Xu, JOURNAL OF MANUFACTURING PROCESSES, 91, 149-166 (2023). (DOI: 10.1016/j.jmapro.2023.02.016) (abstract)
Two-Dimensional Carbon Networks with a Negative Poisson's Ratio, H Yuan and G Huang and GZ Qin and LC Zhang and Y Xie and YP Chen, CRYSTALS, 13, 442 (2023). (DOI: 10.3390/cryst13030442) (abstract)
Study on Interface Mechanical Properties of Graphene/Copper Matrix Composites, DB Li and YK Liu and QL Liu, APPLIED SCIENCES-BASEL, 13, 3559 (2023). (DOI: 10.3390/app13063559) (abstract)
Effect of Grain-Size in Nanocrystalline Tungsten on Hardness and Dislocation Density: A Molecular Dynamics Study, T Karafi and A Tahiri and H Chabba and M Idiri and B Boubeker, CRYSTALS, 13, 469 (2023). (DOI: 10.3390/cryst13030469) (abstract)
The LINC Complex Inhibits Excessive Chromatin Repression, DA Pavlov and CP Unnikannan and D Lorber and G Bajpai and T Olender and E Stoops and A Reuveny and S Safran and T Volk, CELLS, 12, 932 (2023). (DOI: 10.3390/cells12060932) (abstract)
Effect of Segregation on Deformation Behaviour of Nanoscale CoCrCuFeNi High-Entropy Alloy, AM Kazakov and AV Yakhin and EZ Karimov and RI Babicheva and AA Kistanov and EA Korznikova, APPLIED SCIENCES-BASEL, 13, 4013 (2023). (DOI: 10.3390/app13064013) (abstract)
Appropriate clusterset selection for the prediction of thermodynamic properties of liquid water with QCE theory, FH Hashim and F Yu and EI Izgorodina, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 9846-9858 (2023). (DOI: 10.1039/d2cp03712b) (abstract)
Combining Machine Learning and Molecular Dynamics to Predict Mechanical Properties and Microstructural Evolution of FeNiCrCoCu High-Entropy Alloys, JG Yu and FP Yu and Q Fu and G Zhao and CY Gong and MC Wang and QX Zhang, NANOMATERIALS, 13, 968 (2023). (DOI: 10.3390/nano13060968) (abstract)
A Study on the Effect of Doping Metallic Nanoparticles on Fracture Properties of Polylactic Acid Nanofibres via Molecular Dynamics Simulation, R Izadi and P Trovalusci and N Fantuzzi, NANOMATERIALS, 13, 989 (2023). (DOI: 10.3390/nano13060989) (abstract)
Equation of State, Compressibility, and Vibrational Properties of Brucite over Wide Pressure and Temperature Ranges: Atomistic Computer Simulations with the Modified ClayFF Classical Force Field, EV Tararushkin and VV Pisarev and AG Kalinichev, MINERALS, 13, 408 (2023). (DOI: 10.3390/min13030408) (abstract)
Coexisting lattice contractions and expansions with decreasing thicknesses of Cu (100) nano-films, SM An and XY Gao and X Zhang and X Chen and JW Xian and Y Liu and B Sun and HF Liu and HF Song, CHINESE PHYSICS B, 32, 036804 (2023). (DOI: 10.1088/1674-1056/ac76b5) (abstract)
Molecular Dynamics Simulation on Nanoindentation of M50 Bearing Steel, XY Hu and L Yang and XK Wei and H Wang and GR Fu, MATERIALS, 16, 2386 (2023). (DOI: 10.3390/ma16062386) (abstract)
Study on the Nano-Friction Behavior of Nickel-Based Ag Film Composites Based on Molecular Dynamics, WB Chen and WH Chen and ZX Zhu and M Zheng and XC Wei and TZ Shi and DF Qu, LUBRICANTS, 11, 110 (2023). (DOI: 10.3390/lubricants11030110) (abstract)
A multiscale model for mechanical and fracture behavior of calcium- silicate-hydrate: From molecular dynamics to Peridynamics, W Zhang and YT Ma and DS Hou and HZ Zhang and BQ Dong, THEORETICAL AND APPLIED FRACTURE MECHANICS, 124, 103816 (2023). (DOI: 10.1016/j.tafmec.2023.103816) (abstract)
Experimental and simulation studies on flame characteristics and soot formation of C2H2 jet flames, W Lu and Q Mao and FM Chu and D Yu and JJ Kuang and D Wang and ZH Zheng and ZY Tian, FUEL, 343, 127814 (2023). (DOI: 10.1016/j.fuel.2023.127814) (abstract)
Molecular Dynamics Simulation Study on the Influence of the Abrasive Flow Process on the Cutting of Iron-Carbon Alloys (α-Fe), JY Li and ZG Zhao and JW Li and FJ Xiao and RX Qiu and HC Xie and WQ Meng, MICROMACHINES, 14, 703 (2023). (DOI: 10.3390/mi14030703) (abstract)
Topological defects in silicene, IV Kosarev and AA Kistanov and RI Babicheva and EA Korznikova and JA Baimova and SV Dmitriev, EPL, 141, 66001 (2023). (DOI: 10.1209/0295-5075/acbfda) (abstract)
Systematic atomic structure datasets for machine learning potentials: Application to defects in magnesium, M Poul and L Huber and E Bitzek and J Neugebauer, PHYSICAL REVIEW B, 107, 104103 (2023). (DOI: 10.1103/PhysRevB.107.104103) (abstract)
Liquid-Crystal Structure Inheritance in Machine Learning Potentials for Network-Forming Systems, IA Balyakin and RE Ryltsev and NM Chtchelkatchev, JETP LETTERS, 117, 370-376 (2023). (DOI: 10.1134/S0021364023600234) (abstract)
Experimental and theoretical study of synthesis and properties of Cu2O/TiO2 heterojunction for photoelectrochemical purposes, F Matamala-Troncoso and C Sáez-Navarrete and J Mejía-López and G García and J Rebolledo-Oyarce and CK Nguyen and DR MacFarlane and M Isaacs, SURFACES AND INTERFACES, 37, 102751 (2023). (DOI: 10.1016/j.surfin.2023.102751) (abstract)
Bonding Duality and Optoelectronic Properties of Bilayer Carbon Structures Based on the T12 Phase and Penta-Graphene, AN Toksumakov and VS Baidyshev and DG Kvashnin and ZI Popov, JETP LETTERS, 117, 441-448 (2023). (DOI: 10.1134/S0021364023600283) (abstract)
Rocket-Released Neutral Clouds in the Ionosphere: Formation, Evolution, and Detection, AC Fletcher and C Crabtree and G Ganguli and C Siefring and AR Soto-Chavez and C Netwall, JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS, 128, e2022JA031039 (2023). (DOI: 10.1029/2022JA031039) (abstract)
Electrical noise in electrolytes: a theoretical perspective, THN Minh and J Kim and G Pireddu and I Chubak and S Nair and B Rotenberg, FARADAY DISCUSSIONS, 246, 198-224 (2023). (DOI: 10.1039/d3fd00026e) (abstract)
Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials, T Plé and N Mauger and O Adjoua and TJ Inizan and L Lagardère and S Huppert and JP Piquemal, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 1432-1445 (2023). (DOI: 10.1021/acs.jctc.2c01233) (abstract)
Investigation of point defect evolution and Voronoi cluster analysis for magnesium during nanoindentation, P Goswami and S Pal and M Gupta, JOURNAL OF MAGNESIUM AND ALLOYS, 11, 1029-1042 (2023). (DOI: 10.1016/j.jma.2022.11.017) (abstract)
Universal structural properties of three-dimensional and two- dimensional melts, BA Klumov, PHYSICS-USPEKHI, 66, 288-311 (2023). (DOI: 10.3367/UFNe.2022.09.039237) (abstract)
A deep learning approach to predict thermophysical properties of metastable liquid Ti-Ni-Cr-Al alloy, RL Xiao and Q Wang and JY Qin and JF Zhao and Y Ruan and HP Wang and H Li and B Wei, JOURNAL OF APPLIED PHYSICS, 133, 085102 (2023). (DOI: 10.1063/5.0138001) (abstract)
Mechanistic elucidation of shock response of bis(1,2,4-oxadiazole)bis(methylene) dinitrate (BOM): A ReaxFF molecular dynamics investigation, R Pritom and MS Nahian and R Jayan and MM Islam, JOURNAL OF APPLIED PHYSICS, 133, 085101 (2023). (DOI: 10.1063/5.0124675) (abstract)
Machine learning coarse-grained models of dissolutive wetting: a droplet on soluble surfaces, Q Miao and QZ Yuan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 7487-7495 (2023). (DOI: 10.1039/d3cp00112a) (abstract)
A study of grain boundary effects on the stress-induced martensitic transformation and superelasticity in NiTi alloy via atomistic simulation, S Liu and CB Ke and S Cao and X Ma and YF Xu and XP Zhang, JOURNAL OF APPLIED PHYSICS, 133, 085106 (2023). (DOI: 10.1063/5.0134274) (abstract)
Mechanical Behavior and Physical Properties of Mg Binary Alloys via Y-doping: Molecular Dynamic Study, F Gao and Q Yang and JG Du and G Jiang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 32, 6738-6746 (2023). (DOI: 10.1007/s11665-022-07609-3) (abstract)
A "short blanket" dilemma for a state-of-the-art neural network potential for water: Reproducing experimental properties or the physics of the underlying many-body interactions?, YG Zhai and A Caruso and SL Bore and ZS Luo and F Paesani, JOURNAL OF CHEMICAL PHYSICS, 158, 084111 (2023). (DOI: 10.1063/5.0142843) (abstract)
A neural network parametrized coagulation rate model for <3 nm titanium dioxide nanoclusters, T Tamadate and S Yang and CJ Hogan, JOURNAL OF CHEMICAL PHYSICS, 158, 084301 (2023). (DOI: 10.1063/5.0136592) (abstract)
Molecular understanding of the Helmholtz capacitance difference between Cu(100) and graphene electrodes, XY Li and XF Jin and XH Yang and X Wang and JB Le and J Cheng, JOURNAL OF CHEMICAL PHYSICS, 158, 084701 (2023). (DOI: 10.1063/5.0139534) (abstract)
Damping of aluminum-matrix composite reinforced by carbon nanotube: Multiscale modeling and characteristics, F Wang and L Li and HS Tang and XL Wang and YJ Hu, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 66, 1062-1074 (2023). (DOI: 10.1007/s11431-022-2297-3) (abstract)
The dynamics of shear band propagation in metallic glasses, J Luo and LP Huang and YF Shi and BH Deng, ACTA MATERIALIA, 248, 118787 (2023). (DOI: 10.1016/j.actamat.2023.118787) (abstract)
Simulation on shear deformation property of nano-polycrystalline Ni-Co alloy with concentration gradient, XT Chen and X Guo and JQ Ren and HT Xue and YT Ding and XF Lu, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 37 (2023). (DOI: 10.1142/S0217979223502594) (abstract)
Sustainable steady-state serrated flow induced by modulating deformation sequence in bulk metallic glass, WH Ryu and WS Ko and H Isano and R Yamada and H Ahn and GH Yoo and KN Yoon and ES Park and J Saida, JOURNAL OF ALLOYS AND COMPOUNDS, 946, 169308 (2023). (DOI: 10.1016/j.jallcom.2023.169308) (abstract)
Atomic study of the trapped and migration patterns of point defects around screw dislocation in tungsten, BC Xu and XC Li and JL Wang and XL Zhao and YW Li and XD Pan and HS Zhou and GN Luo, NUCLEAR MATERIALS AND ENERGY, 34, 101400 (2023). (DOI: 10.1016/j.nme.2023.101400) (abstract)
Revealing multiple strengthening transitions in crystalline-amorphous nanolaminates through molecular dynamics, F Shuang and B Wang and K Aifantis, MATERIALS TODAY COMMUNICATIONS, 35, 105675 (2023). (DOI: 10.1016/j.mtcomm.2023.105675) (abstract)
Surface enrichment dictates block copolymer orientation, S Bae and MM Noack and KG Yager, NANOSCALE, 15, 6901-6912 (2023). (DOI: 10.1039/d3nr00095h) (abstract)
Giant Gateable Osmotic Power Generation from a Goldilocks Two- Dimensional Polymer, BR Cheng and Y Zhong and YQ Qiu and S Vaikuntanathan and J Park, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 5261-5269 (2023). (DOI: 10.1021/jacs.2c12853) (abstract)
Thermodynamics of diamond formation from hydrocarbon mixtures in planets, BQ Cheng and S Hamel and M Bethkenhagen, NATURE COMMUNICATIONS, 14, 1104 (2023). (DOI: 10.1038/s41467-023-36841-1) (abstract)
Resonant increase of ionic conductance of yttria-stabilized zirconia in an alternating external electric field, AV Rozhkov and SK Ignatov and EV Suleimanov, JOURNAL OF SOLID STATE ELECTROCHEMISTRY, 27, 1177-1184 (2023). (DOI: 10.1007/s10008-023-05420-1) (abstract)
Polyamide membranes with nanoscale ordered structures for fast permeation and highly selective ion-ion separation, CW Zhao and YJ Zhang and YW Jia and BJ Li and WJ Tang and CN Shang and R Mo and P Li and SM Liu and S Zhang, NATURE COMMUNICATIONS, 14, 1112 (2023). (DOI: 10.1038/s41467-023-36848-8) (abstract)
Probing plastic mechanisms in gradient dual-phase high-entropy alloys under nanoindentation, ZY Zhao and JX Liu, JOURNAL OF ALLOYS AND COMPOUNDS, 946, 169424 (2023). (DOI: 10.1016/j.jallcom.2023.169424) (abstract)
Network dynamics: a computational framework for the simulation of the glassy state, GG Vogiatzis and LCA van Breemen and M Huetter and DN Theodorou, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 1013-1029 (2023). (DOI: 10.1039/d2me00256f) (abstract)
Atomistic simulations of defect clustering evolution in heavily irradiated Ti35 alloy, H Huang and LJR Ma and TC Liu and B Cai and H Li and Q Peng, VACUUM, 211, 111952 (2023). (DOI: 10.1016/j.vacuum.2023.111952) (abstract)
Controlling interfacial composition and improvement in bonding strength of compound casted Al/steel bimetal via Cr interlayer, D Zhang and GW Zhang and H Yu and WZ Lv and K Wen and H Xu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 23, 4385-4395 (2023). (DOI: 10.1016/j.jmrt.2023.02.053) (abstract)
Spherical PEG/SiO2 promising agents for Lamivudine antiviral drug delivery, a molecular dynamics simulation study, S Razzaghi and M Vafaee and B Kharazian and M Nasrollahpour, SCIENTIFIC REPORTS, 13, 3323 (2023). (DOI: 10.1038/s41598-023-30493-3) (abstract)
Laser-Induced Transient Self-Organization of TiNx Nano-Filament Percolated Networks for High Performance Surface-Mountable Filter Capacitors, FC Wang and ZB Guo and ZY Wang and HJ Zhu and GY Zhao and CJ Chen and MJ Liu and R Sun and FY Kang and CP Wong and C Yang, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202210038) (abstract)
The Sluggish Diffusion of Cations in CeO2 Probed through Molecular Dynamics and Metadynamics Simulations, S Körfer and A Bonkowski and J Kler and P Hatton and BP Uberuaga and RA De Souza, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202201788) (abstract)
Insights into the role of Nb segregation on grain boundary structural transition and mechanical response in a Ni-Nb system, RK Jha and P Bhuyan and S Mandal and S Pal, MATERIALS CHEMISTRY AND PHYSICS, 299, 127531 (2023). (DOI: 10.1016/j.matchemphys.2023.127531) (abstract)
Atomistic insight of torsional behavior of CNT-nanocrystalline Al nanocomposites, PN Babu and BSK Gargeya and BC Ray and S Pal, DIAMOND AND RELATED MATERIALS, 134, 109768 (2023). (DOI: 10.1016/j.diamond.2023.109768) (abstract)
Theoretical study on uniaxial compressive mechanical properties of three-dimensional graphene, XL Li and JG Guo, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 249, 108250 (2023). (DOI: 10.1016/j.ijmecsci.2023.108250) (abstract)
Generating nano-incised graphene kirigami membrane via selective tearing, SJ Lu and Y Gao and WQ Chen and JY Zhang and ZH Wang and J Zhang and YM Liu, SEPARATION AND PURIFICATION TECHNOLOGY, 313, 123467 (2023). (DOI: 10.1016/j.seppur.2023.123467) (abstract)
Rheological analysis and molecular dynamics modeling of Ultra-High Performance Concrete for wet-mix spraying, F Chen and R Yang and ZY Wang and G Zhang and R Yu, JOURNAL OF BUILDING ENGINEERING, 68, 106167 (2023). (DOI: 10.1016/j.jobe.2023.106167) (abstract)
Atomistic modeling to the investigation of irradiation effect on optical properties of LiI/ZnS scintillator in a research reactor-based neutron radiography facility, MH Rahimi and H Jafari and SAH Feghhi and SM Zamzamian, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 538, 1-7 (2023). (DOI: 10.1016/j.nimb.2023.02.025) (abstract)
Molecular mechanisms of thickness-dependent water desalination in polyamide reverse-osmosis membranes, JL He and T Arbaugh and D Nguyen and WK Xian and EMV Hoek and JR McCutcheon and Y Li, JOURNAL OF MEMBRANE SCIENCE, 674, 121498 (2023). (DOI: 10.1016/j.memsci.2023.121498) (abstract)
Structural Spectrum of 2D Materials in Solution: Toward Establishing 2D Assemblies' Digital Factory, LF Wei and JG Lin and C Chen and L Yu and CH Lu and F Liu, ADVANCED MATERIALS INTERFACES, 10 (2023). (DOI: 10.1002/admi.202202310) (abstract)
Molecular simulation and experimental analysis on co-aging behaviors of SBS modifier and asphalt in SBS-modified asphalt, GJ Xu and YS Yao and M Wu and YL Zhao, MOLECULAR SIMULATION, 49, 629-642 (2023). (DOI: 10.1080/08927022.2023.2182134) (abstract)
Nanoindentation and nanotribology behaviors of open-cell metallic glass nanofoams, YH Zhang and JF Xu and YQ Hu and SH Ding and WW Wu and R Xia, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 249, 108254 (2023). (DOI: 10.1016/j.ijmecsci.2023.108254) (abstract)
A multiscale and multiphysics framework to simulate radiation damage in nano-crystalline materials, M Hendy and M Ponga, JOURNAL OF NUCLEAR MATERIALS, 578, 154347 (2023). (DOI: 10.1016/j.jnucmat.2023.154347) (abstract)
A monofluoride ether-based electrolyte solution for fast-charging and low-temperature non-aqueous lithium metal batteries, GZ Zhang and J Chang and LG Wang and JW Li and CY Wang and R Wang and GL Shi and K Yu and W Huang and HH Zheng and TP Wu and YH Deng and J Lu, NATURE COMMUNICATIONS, 14, 1081 (2023). (DOI: 10.1038/s41467-023-36793-6) (abstract)
Polymer simulations guide the detection and quantification of chromatin loop extrusion by imaging, T Sabaté and B Lelandais and E Bertrand and C Zimmer, NUCLEIC ACIDS RESEARCH, 51, 2614-2632 (2023). (DOI: 10.1093/nar/gkad034) (abstract)
Surface-Dependent Adhesion Properties of Graphene on Diamonds for the Fabrication of Nanodevices: A Molecular Dynamics Investigation, SD Chen and QS Bai and SC Wang and HF Wang and WM Guo and YH Dou, ACS APPLIED NANO MATERIALS, 6, 2942-2951 (2023). (DOI: 10.1021/acsanm.2c05309) (abstract)
Pseudo-Elasticity and Variable Electro-Conductivity Mediated by Size- Dependent Deformation Twinning in Molybdenum Nanocrystals, HY Peng and YX Hou and WW Meng and H Zheng and LG Zhao and Y Zhang and KX Li and PL Zhao and T Liu and SF Jia and JB Wang, SMALL, 19 (2023). (DOI: 10.1002/smll.202206380) (abstract)
Investigation of bubble nucleation on inhomogeneous wettability surfaces, ZY Wang and Z Cui and Q Cao and W Shao, MOLECULAR SIMULATION, 49, 608-616 (2023). (DOI: 10.1080/08927022.2023.2181018) (abstract)
Carbon nanowires made by the insertion-and-fusion method toward carbon- hydrogen nanoelectronics, F Liu and QQ Wang and YC Tang and W Du and WW Chang and ZW Fu and XL Zhao and Y Liu, NANOSCALE, 15, 6143-6155 (2023). (DOI: 10.1039/d3nr00386h) (abstract)
Thermal transport in graphene-HMX composites with grafted interface, ZQ Cao and XY Huang and YQ Wang and CY Zhang and XG Xue and GS He and HY Wang and YX Ni, JOURNAL OF MATERIALS SCIENCE, 58, 4668-4678 (2023). (DOI: 10.1007/s10853-023-08299-5) (abstract)
From Green-Kubo to the full Boltzmann kinetic approach to heat transport in crystals and glasses, A Fiorentino and S Baroni, PHYSICAL REVIEW B, 107, 054311 (2023). (DOI: 10.1103/PhysRevB.107.054311) (abstract)
Stress-induced phase transformation and phase boundary sliding in Ti: An atomically resolved in-situ analysis, ZD Kou and XT Li and R Huang and LX Yang and YQ Yang and T Feng and S Lan and G Wilde and QQ Lai and S Tang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 152, 30-36 (2023). (DOI: 10.1016/j.jmst.2022.12.029) (abstract)
Mechanical Properties and Microstructure Evolution of Cryorolled AlCoCrFeNi-Reinforced Aluminum Matrix Composites Tensile Tested at Room and Cryogenic Temperatures, KG Luo and G Lei and SL Liu and CR Kong and HL Yu, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 54, 2292-2310 (2023). (DOI: 10.1007/s11661-023-07012-0) (abstract)
Phonon-Induced Localization of Excitons in Molecular Crystals from First Principles, AM Alvertis and JB Haber and EA Engel and S Sharifzadeh and JB Neaton, PHYSICAL REVIEW LETTERS, 130, 086401 (2023). (DOI: 10.1103/PhysRevLett.130.086401) (abstract)
Path-integral molecular dynamics predictions of equilibrium H and O isotope fractionations between brucite and water, CH Gao and YN Zhang and Q Liu and YH Yang and Y Liu, GEOCHIMICA ET COSMOCHIMICA ACTA, 346, 207-222 (2023). (DOI: 10.1016/j.gca.2023.02.004) (abstract)
Unraveling the ultrahigh modulus of resilience of Core-Shell SU-8 nanocomposite nanopillars fabricated by vapor-phase infiltration, ZY Li and JL He and A Subramanian and N Tiwale and KJ Dusoe and CY Nam and Y Li and SW Lee, MATERIALS & DESIGN, 227, 111770 (2023). (DOI: 10.1016/j.matdes.2023.111770) (abstract)
Physics-separating artificial neural networks for predicting initial stages of Al sputtering and thin film deposition in Ar plasma discharges, T Gergs and T Mussenbrock and J Trieschmann, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 084003 (2023). (DOI: 10.1088/1361-6463/acb6a4) (abstract)
Multiscale simulations of nanofluidics: Recent progress and perspective, CX Xie and H Li, WILEY INTERDISCIPLINARY REVIEWS- COMPUTATIONAL MOLECULAR SCIENCE, 13 (2023). (DOI: 10.1002/wcms.1661) (abstract)
Insights on oxide ion transport in yttria-doped ceria from molecular dynamics simulations, S Madhual and PP Kumar, JOURNAL OF MATERIALS SCIENCE, 58, 4499-4512 (2023). (DOI: 10.1007/s10853-023-08275-z) (abstract)
Nanoscale crack propagation in clay with water adsorption through reactive MD modeling, Z Zhang and XY Song, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, 47, 1103-1133 (2023). (DOI: 10.1002/nag.3507) (abstract)
Aggregation and disaggregation processes in clusters of particles under flow: Simple numerical and theoretical insights, LV Bouthier and R Castellani and S Manneville and A Poulesquen and R Valette and E Hachem, PHYSICAL REVIEW FLUIDS, 8, 023304 (2023). (DOI: 10.1103/PhysRevFluids.8.023304) (abstract)
Machine learning quantitatively characterizes the deformation and destruction of explosive molecules, KN Zhang and L Chen and T Zhang and JY Lu and DY Liu and JY Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 8692-8704 (2023). (DOI: 10.1039/d2cp04623g) (abstract)
Electrostatic Fields Stimulate Absorption of Small Neutral Molecules in Gradient Polyelectrolyte Brushes, LA Smook and S de Beer, CHEMPHYSCHEM (2023). (DOI: 10.1002/cphc.202300003) (abstract)
Oxygen Vacancy Diffusion in Rutile TiO2: Insight from Deep Neural Network Potential Simulations, ZH Wu and WJ Yin and B Wen and DW Ma and LM Liu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2208-2214 (2023). (DOI: 10.1021/acs.jpclett.2c03827) (abstract)
A general expression for the statistical error in a diffusion coefficient obtained from a solid-state molecular-dynamics simulation, AL Usler and D Kemp and A Bonkowski and RA De Souza, JOURNAL OF COMPUTATIONAL CHEMISTRY, 44, 1347-1359 (2023). (DOI: 10.1002/jcc.27090) (abstract)
Theoretical study of void collapse and hot spot formation mechanism for energetic material, Y Long and J Chen, PHILOSOPHICAL MAGAZINE, 103, 915-932 (2023). (DOI: 10.1080/14786435.2023.2177360) (abstract)
Boron Nitride Nanotubes: Force Field Parameterization, Epoxy Interactions, and Comparison with Carbon Nanotubes for High- Performance Composite Materials, SS Bamane and MB Jakubinek and K Kanhaiya and B Ashrafi and H Heinz and GM Odegard, ACS APPLIED NANO MATERIALS, 6, 3513-3524 (2023). (DOI: 10.1021/acsanm.2c05285) (abstract)
Deformation Driven Deswelling of Brush Gels, M Jacobs and Y Tian and AV Dobrynin, MACROMOLECULES, 56, 2209-2216 (2023). (DOI: 10.1021/acs.macromol.2c02385) (abstract)
Toward Atomistic Understanding of Materials with the Conversion- Alloying Mechanism in Li-Ion Batteries, H Park and ACT van Duin and AY Koposov, CHEMISTRY OF MATERIALS (2023). (DOI: 10.1021/acs.chemmater.2c03603) (abstract)
Anticorrosion Effect of Terephthalamide Core: Bis(2-hydroxybenzoic Acid) for Steel in Biogasoline, CD Trinh and YBN Tran and PTK Nguyen and TA Nguyen and PSN Dong and VK Nguyen and V Nguyen-Si, ENERGY & FUELS, 37, 4429-4445 (2023). (DOI: 10.1021/acs.energyfuels.2c04008) (abstract)
GAFF-AIC: reoptimisation of the GAFF force field for realistic densities and viscosities in aromatic isocyanates, VA Deshmukh and TD Kühne and JA Gámez, MOLECULAR SIMULATION, 49, 576-588 (2023). (DOI: 10.1080/08927022.2023.2178234) (abstract)
Water-driven expansion of boron nitride nanosheets for self-healing tobermorite composite, JL Liu and N Hu and CL Chow and D Lau, COMPOSITES SCIENCE AND TECHNOLOGY, 235, 109954 (2023). (DOI: 10.1016/j.compscitech.2023.109954) (abstract)
Multiscale Modeling of Metal-Oxide-Metal Conductive Bridging Random- Access Memory Cells: From Ab Initio to Finite-Element Calculations, J Aeschlimann and F Ducry and C Weilenmann and J Leuthold and A Emboras and M Luisier, PHYSICAL REVIEW APPLIED, 19, 024058 (2023). (DOI: 10.1103/PhysRevApplied.19.024058) (abstract)
Towards the realisation of high permi-selective MoS2 membrane for water desalination, PO Oviroh and TC Jen and JW Ren and A van Duin, NPJ CLEAN WATER, 6, 14 (2023). (DOI: 10.1038/s41545-023-00228-y) (abstract)
Interface enhancing strategy for low-temperature bonding of Ag-based nanoalloy, Q Jia and ZY Deng and L Liu and HQ Zhang and WA Wang and LM Ma and F Guo and GS Zou, MATERIALS LETTERS, 339, 134050 (2023). (DOI: 10.1016/j.matlet.2023.134050) (abstract)
Molecular dynamics simulations of displacement cascades in vanadium: Generation and types of dislocation loops, RY Qiu and YC Chen and N Gao and XF He and YK Dou and W Yang and WY Hu and HQ Deng, NUCLEAR MATERIALS AND ENERGY, 34, 101394 (2023). (DOI: 10.1016/j.nme.2023.101394) (abstract)
Energy harvesting from mechanical vibrations: self-rectification effect, G Ghashami and M Mahnama and MM Zand and SMV Allaei and M López-Suárez, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 14400-14405 (2023). (DOI: 10.1039/d2cp04168e) (abstract)
A Machine Learning-Combined Flexible Sensor for Tactile Detection and Voice Recognition, JW Xie and YZ Zhao and DZ Zhu and JQ Li and M Qiao and GZ He and SF Deng and JF Yan, ACS APPLIED MATERIALS & INTERFACES, 15, 12551-12559 (2023). (DOI: 10.1021/acsami.2c22287) (abstract)
Tuning nonequilibrium phase transitions with inertia, AK Omar and K Klymko and T GrandPre and PL Geissler and JF Brady, JOURNAL OF CHEMICAL PHYSICS, 158, 074904 (2023). (DOI: 10.1063/5.0138256) (abstract)
Rheology of Pseudomonas fluorescens biofilms: From experiments to predictive DPD mesoscopic modeling, J Martín-Roca and V Bianco and F Alarcon and AK Monnappa and P Natale and F Monroy and B Orgaz and I Lopez-Montero and C Valeriani, JOURNAL OF CHEMICAL PHYSICS, 158, 074902 (2023). (DOI: 10.1063/5.0131935) (abstract)
Molecular Dynamics Study on Mechanical Properties of CO2-N2 Heteroclathrate Hydrates, F Zhang and H Ni and Y Wang and FJ Xia and BJ Wei and XF Liu, CRYSTAL GROWTH & DESIGN, 23, 2239-2247 (2023). (DOI: 10.1021/acs.cgd.2c01292) (abstract)
Atomistic simulation of soft porous coordination polymers, JE Carpenter and YJ Colón, JOURNAL OF CHEMICAL PHYSICS, 158 (2023). (DOI: 10.1063/5.0131179) (abstract)
Influence of B-site substituent Ce on thermophysical, oxygen diffusion, and mechanical properties of La2Zr2O7, JW Che and XY Liu and XZ Wang and KP Furlan and SL Zhang, CERAMICS INTERNATIONAL, 49, 10936-10945 (2023). (DOI: 10.1016/j.ceramint.2022.11.288) (abstract)
Tamping effect during additive manufacturing of copper coating by cold spray: A comprehensive molecular dynamics study, P Gao and C Zhang and R Wang and GY Deng and JQ Li and LH Su, ADDITIVE MANUFACTURING, 66, 103448 (2023). (DOI: 10.1016/j.addma.2023.103448) (abstract)
Structure and elasticity of model disordered, polydisperse, and defect- free polymer networks, V Sorichetti and A Ninarello and J Ruiz-Franco and V Hugouvieux and E Zaccarelli and C Micheletti and W Kob and L Rovigatti, JOURNAL OF CHEMICAL PHYSICS, 158, 074905 (2023). (DOI: 10.1063/5.0134271) (abstract)
Theoretical insight into the competitive effect of CO2 and additive H2O in coke gasification, L Liang and Z Sun and H Zhang and HD Liu and JP Wang and GY Li and YH Liang, CHEMICAL ENGINEERING JOURNAL, 461, 142003 (2023). (DOI: 10.1016/j.cej.2023.142003) (abstract)
Solute trapping and solute drag during non-equilibrium solidification of Fe-Cr alloys, EA Antillon and CA Hareland and PW Voorhees, ACTA MATERIALIA, 248, 118769 (2023). (DOI: 10.1016/j.actamat.2023.118769) (abstract)
Effect of surface on internal structure and apparent lattice parameter of nanocrystalline SiC grains modelled by molecular dynamics simulations, S Stelmakh and S Gierlotka and K Skrobas and K Stefanska- Skrobas and B Palosz, SURFACE SCIENCE, 732, 122259 (2023). (DOI: 10.1016/j.susc.2023.122259) (abstract)
Mechanical and thermal properties of graphyne-coated carbon nanotubes: a molecular dynamics simulation on one-dimensional all-carbon van der Waals heterostructures, J Li and PH Ying and T Liang and Y Du and JL Zhou and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 8651-8663 (2023). (DOI: 10.1039/d2cp05673a) (abstract)
Thermo-mechanical analysis of hydrogen permeation in lubricated rubbing contacts, EA Esfahani and FS Nogorani and MN Esfahani, TRIBOLOGY INTERNATIONAL, 182, 108355 (2023). (DOI: 10.1016/j.triboint.2023.108355) (abstract)
Reactive laser synthesis of ultra-high-temperature ceramics HfC, ZrC, TiC, HfN, ZrN, and TiN for additive manufacturing, AB Peters and CH Wang and DJ Zhang and A Hernandez and DC Nagle and T Mueller and JB Spicer, CERAMICS INTERNATIONAL, 49, 11204-11229 (2023). (DOI: 10.1016/j.ceramint.2022.11.319) (abstract)
A critical review on molecular dynamics applied to structure fracture and failure analysis, MM Wang and A Incecik and CS Yang and MK Gupta and G Królczyk and D Andriukaitis and Z Li, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 150, 413-422 (2023). (DOI: 10.1016/j.enganabound.2023.02.028) (abstract)
Effect of TiO2 nanoparticles on the mass transfer process of absorption of toluene: Experimental investigation and molecular dynamics simulation, Q Yi and XY Hao and XN Li and HJ Dong and LY Sun, JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 11, 109474 (2023). (DOI: 10.1016/j.jece.2023.109474) (abstract)
Effect of electronic stopping in molecular dynamics simulations of collision cascades in gallium arsenide, JL Teunissen and T Jarrin and N Richard and NE Koval and DM Santiburcio and J Kohanoff and E Artacho and F Cleri and F Da Pieve, PHYSICAL REVIEW MATERIALS, 7, 025404 (2023). (DOI: 10.1103/PhysRevMaterials.7.025404) (abstract)
Ligand-Triggered Self-Assembly of Flexible Carbon Dot Nanoribbons for Optoelectronic Memristor Devices and Neuromorphic Computing, L Ai and YF Pei and ZQ Song and X Yong and HQ Song and GJ Liu and MJ Nie and GIN Waterhouse and XB Yan and SY Lu, ADVANCED SCIENCE, 10 (2023). (DOI: 10.1002/advs.202207688) (abstract)
Utilizing Machine Learning to Greatly Expand the Range and Accuracy of Bottom-Up Coarse-Grained Models through Virtual Particles, PG Sahrmann and TD Loose and AEP Durumeric and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4402-4413 (2023). (DOI: 10.1021/acs.jctc.2c01183) (abstract)
Comparison of Force Fields for the Prediction of Thermophysical Properties of Long Linear and Branched Alkanes, S Schmitt and F Fleckenstein and H Hasse and S Stephan, JOURNAL OF PHYSICAL CHEMISTRY B (2023). (DOI: 10.1021/acs.jpcb.2c07997) (abstract)
Thermal transport across copper-water interfaces according to deep potential molecular dynamics, ZQ Li and XY Tan and ZW Fu and LH Liu and JY Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 6746-6756 (2023). (DOI: 10.1039/d2cp05530a) (abstract)
The surface effect on the mechanical behavior of MG nanowires: A molecular dynamic simulation, ZX Song and W Luo and YY Zhu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 606, 122224 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122224) (abstract)
Prediction of photogalvanic effect enhancement in Janus transition metal dichalcogenide monolayers induced by spontaneous curling, NZ Sun and H Ye and RG Quhe and YM Liu and MC Wang, APPLIED SURFACE SCIENCE, 619, 156730 (2023). (DOI: 10.1016/j.apsusc.2023.156730) (abstract)
Molecular dynamics simulation of effects of Al on the evolution of displacement cascades in AlxCoCrFeNi high entropy alloys, R Wang and ZW Chen and Y Shu and YP Lin and ZX Liu and HQ Deng and WY Hu and TF Yang, JOURNAL OF NUCLEAR MATERIALS, 577, 154342 (2023). (DOI: 10.1016/j.jnucmat.2023.154342) (abstract)
Sensitivity of Dislocation-GB interactions to simulation setups in atomistic models, S Suresh and K Dang and SJ Fensin, COMPUTATIONAL MATERIALS SCIENCE, 221, 112085 (2023). (DOI: 10.1016/j.commatsci.2023.112085) (abstract)
Enhanced graphene oxide adhesion on steel surface through boronizing functionalization treatment: Toward the robust ultralow friction, SC Yin and HX Wu and XB Yi and ZY Huang and CP Ye and PF Li and YX Zhang and JQ Shi and K Hua and HF Wang, CARBON, 206, 201-210 (2023). (DOI: 10.1016/j.carbon.2023.02.045) (abstract)
Early-Stage Liquid Infiltration in Nanoconfinements, D Datta and AK Agarwal and H Hu and M Chakraborty and S DasGupta, LANGMUIR, 3301-3311 (2023). (DOI: 10.1021/acs.langmuir.2c03154) (abstract)
A force field for bio-polymers in ionic liquids (BILFF) - part 2: cellulose in EMImOAc/water mixtures, E Roos and D Sebastiani and M Brehm, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 8755-8766 (2023). (DOI: 10.1039/d2cp05636d) (abstract)
Molecular dynamics simulation study on mechanicalproperties of Janus MoSSe monolayer br, Z Yu-Hang and L Xiao-Bao and Z Chun-Xiao and W Mei- Qin and P Yu-Xue, ACTA PHYSICA SINICA, 72, 046201 (2023). (DOI: 10.7498/aps.72.20221815) (abstract)
Molecular dynamics simulation of thermal characteristics of globulin protein dissolved in dilute salt solutions using equilibrium and non- equilibrium methods, H Peng and LP Dang and D Toghraie, JOURNAL OF THERMAL BIOLOGY, 113, 103505 (2023). (DOI: 10.1016/j.jtherbio.2023.103505) (abstract)
Molecular Dynamics Studies of Primary Irradiation Damage in α-Type Ti35 Alloy, LJR Ma and TT Liu and B Cai and ZX Liu and GP Zhang and JT Li and H Li and H Huang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 260 (2023). (DOI: 10.1002/pssb.202200560) (abstract)
Surface and Constriction Engineering of Nanoparticle Based Structures Towards Ultra-Low Thermal Conductivity as Prospective Thermoelectric Materials, P Henadeera and N Samaraweera and C Ranasinghe and A Wijewardane, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 27, 25-41 (2023). (DOI: 10.1080/15567265.2023.2180458) (abstract)
Quantification of the impact of water on the wetting behavior of hydrophilic ionic liquid: a molecular dynamics study, S Bhattacharjee and S Khan, MOLECULAR SIMULATION, 49, 525-535 (2023). (DOI: 10.1080/08927022.2023.2175171) (abstract)
Grain Boundary-Mediated Reduction of Radiation Defects in Different W-Based Alloys, XT Li and XZ Tang and YF Guo, METALS AND MATERIALS INTERNATIONAL, 29, 2648-2659 (2023). (DOI: 10.1007/s12540-023-01390-1) (abstract)
Atomistic insight into three-dimensional twin embryo growth in Mg alloys, Y Hu and DM Kochmann, JOURNAL OF MATERIALS SCIENCE, 58, 3972-3995 (2023). (DOI: 10.1007/s10853-023-08263-3) (abstract)
Electrolyte design principles for developing quasi-solid-state rechargeable halide-ion batteries, X Yang and B Zhang and Y Tian and Y Wang and ZQ Fu and D Zhou and H Liu and FY Kang and BH Li and CS Wang and GX Wang, NATURE COMMUNICATIONS, 14, 925 (2023). (DOI: 10.1038/s41467-023-36622-w) (abstract)
Efficient atomistic simulations of radiation damage in W and W-Mo using machine-learning potentials, M Koskenniemi and J Byggmästar and K Nordlund and F Djurabekova, JOURNAL OF NUCLEAR MATERIALS, 577, 154325 (2023). (DOI: 10.1016/j.jnucmat.2023.154325) (abstract)
End-to-End Fluctuation of cis-Poly(isoprene) under Constraints from Slow Poly(tert-butyl styrene), ZH Hong and LK Feng and H Watanabe and Q Chen and HX Guo, MACROMOLECULES (2023). (DOI: 10.1021/acs.macromol.2c00999) (abstract)
C60 filling-enabled tribological improvement of graphene in conformal contact with a rough substrate, JH Li and LC Bai and B Liu and XQ Tang and JF Peng and RH Zhou and LM Tan and Y Peng, CARBON, 206, 157-165 (2023). (DOI: 10.1016/j.carbon.2023.02.016) (abstract)
Aminosilane modified graphene oxide for reinforcing nitrile butadiene rubber: Experiments and molecular dynamic simulations, B Yang and YL Li and SJ Wang and R Nie and Q Wang, COMPOSITES SCIENCE AND TECHNOLOGY, 235, 109956 (2023). (DOI: 10.1016/j.compscitech.2023.109956) (abstract)
Atomic and electronic structure of grain boundaries in a-Al2O3: A combination of machine learning, first-principles calculation and electron microscopy, T Yokoi and A Hamajima and J Wei and B Feng and Y Oshima and K Matsunaga and N Shibata and Y Ikuhara, SCRIPTA MATERIALIA, 229, 115368 (2023). (DOI: 10.1016/j.scriptamat.2023.115368) (abstract)
Formation and evolution of topologically closepacked crystals during the rapid solidification of liquid metal tungsten, CJ Wang and YF Mo and LL Zhou and YC Liang and ZA Tian and L Han and LT Fan and XL Xie, CRYSTENGCOMM, 25, 1792-1802 (2023). (DOI: 10.1039/d3ce00071k) (abstract)
Phase selection in aluminum rare-earth metallic alloys by molecular dynamics simulations using machine learning interatomic potentials, L Tang and MJ Kramer and KM Ho and CZ Wang, PHYSICAL REVIEW MATERIALS, 7, 025601 (2023). (DOI: 10.1103/PhysRevMaterials.7.025601) (abstract)
Microstructural and phase changes in alpha uranium investigated via in- situ studies and molecular dynamics, FG Di Lemma and TK Yao and D Salvato and L Capriotti and F Teng and AM Jokisaari and BW Beeler and YH Wang and CJ Jensen, JOURNAL OF NUCLEAR MATERIALS, 577, 154341 (2023). (DOI: 10.1016/j.jnucmat.2023.154341) (abstract)
The synergistic effect between imidazole reagents and kinetic hydrate inhibitors, LW Cheng and Z Li and JL Cui and R Zhu and J Li and HB Qin and B Liu and GJ Chen and FL Ning, JOURNAL OF MOLECULAR LIQUIDS, 376, 121466 (2023). (DOI: 10.1016/j.molliq.2023.121466) (abstract)
Stable Solid Molecular Hydrogen above 900 K from a Machine-Learned Potential Trained with Diffusion Quantum Monte Carlo, HW Niu and YB Yang and S Jensen and M Holzmann and C Pierleoni and DM Ceperley, PHYSICAL REVIEW LETTERS, 130, 076102 (2023). (DOI: 10.1103/PhysRevLett.130.076102) (abstract)
Combining Machine Learning and Many-Body Calculations: Coverage- Dependent Adsorption of CO on Rh(111), PT Liu and JT Wang and N Avargues and C Verdi and A Singraber and F Karsai and XQ Chen and G Kresse, PHYSICAL REVIEW LETTERS, 130, 078001 (2023). (DOI: 10.1103/PhysRevLett.130.078001) (abstract)
Microwave-assisted design of nanoporous graphene membrane for ultrafast and switchable organic solvent nanofiltration, J Kang and Y Ko and JP Kim and JY Kim and J Kim and O Kwon and KC Kim and DW Kim, NATURE COMMUNICATIONS, 14, 901 (2023). (DOI: 10.1038/s41467-023-36524-x) (abstract)
Thermal batteries based on inverse barocaloric effects, Z Zhang and K Li and SC Lin and RQ Song and DH Yu and YD Wang and JF Wang and S Kawaguchi and Z Zhang and CY Yu and XD Li and J Chen and LH He and R Mole and B Yuan and QY Ren and K Qian and ZL Cai and JG Yu and MC Wang and CY Zhao and X Tong and ZD Zhang and B Li, SCIENCE ADVANCES, 9, eadd0374 (2023). (DOI: 10.1126/sciadv.add0374) (abstract)
Electron and ion transport in semi-dilute conjugated polyelectrolytes: view from a coarse-grained tight binding model, DM Friday and NE Jackson, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 743-755 (2023). (DOI: 10.1039/d2me00285j) (abstract)
Size and Quality of Quantum Mechanical Data Set for Training Neural Network Force Fields for Liquid Water, MS Gomes and A Torres and AR Rocha and LS Pedroza, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 1422-1428 (2023). (DOI: 10.1021/acs.jpcb.2c09059) (abstract)
Nanogel Degradation at Soft Interfaces and in Bulk: Tracking Shape Changes and Interfacial Spreading, V Palkar and D Thakar and O Kuksenok, MACROMOLECULES (2023). (DOI: 10.1021/acs.macromol.2c02470) (abstract)
Simple Synthesis of Monodisperse Ultrasmall Au Icosahedral Nanoparticles, E Yildirim and RK Ramamoorthy and R Parmar and P Roblin and JA Vargas and V Petkov and A Diaz and S Checchia and IR Ruiz and S Teychené and LM Lacroix and G Viau, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 3047-3058 (2023). (DOI: 10.1021/acs.jpcc.2c07323) (abstract)
Hydrophobic Nanoconfinement Enhances CO2 Conversion to H2CO3, N Dasgupta and TA Ho and SB Rempe and YF Wang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 1693-1701 (2023). (DOI: 10.1021/acs.jpclett.3c00124) (abstract)
4.2V polymer all-solid-state lithium batteries enabled by high- concentration PEO solid electrolytes, Z Xiong and ZX Wang and W Zhou and Q Liu and JF Wu and TH Liu and CH Xu and JL Liu, ENERGY STORAGE MATERIALS, 57, 171-179 (2023). (DOI: 10.1016/j.ensm.2023.02.008) (abstract)
Molecular dynamics simulations of warm laser shock peening for monocrystalline nickel, YZ Sun and HZ Zheng and YX Geng and GF Li and YX Xiao, MATERIALS TODAY COMMUNICATIONS, 35, 105626 (2023). (DOI: 10.1016/j.mtcomm.2023.105626) (abstract)
Diffusion mobility increases linearly on liquid binodals above triple point, NA Dmitryuk and LA Mistryukova and NP Kryuchkov and SA Khrapak and SO Yurchenko, SCIENTIFIC REPORTS, 13, 2815 (2023). (DOI: 10.1038/s41598-022-26390-w) (abstract)
Stress overshoot behavior in polymer nanocomposites filled with spherical nanoparticles under steady shear flow via molecular dynamics simulation, HX Li and RB Ma and WF Zhang and SK Hu and XY Zhao and LQ Zhang and YY Gao, MATERIALS TODAY COMMUNICATIONS, 35, 105573 (2023). (DOI: 10.1016/j.mtcomm.2023.105573) (abstract)
Triple junction solute segregation in Al-based polycrystals, N Tuchinda and CA Schuh, PHYSICAL REVIEW MATERIALS, 7, 023601 (2023). (DOI: 10.1103/PhysRevMaterials.7.023601) (abstract)
Non-polar ether-based electrolyte solutions for stable high-voltage non-aqueous lithium metal batteries, Z Li and H Rao and R Atwi and BM Sivakumar and B Gwalani and S Gray and KS Han and TA Everett and TA Ajantiwalay and V Murugesan and NN Rajput and VG Pol, NATURE COMMUNICATIONS, 14, 868 (2023). (DOI: 10.1038/s41467-023-36647-1) (abstract)
Development of a ReaxFF potential for Au-Pd, YV Rusalev and AV Motseyko and AA Guda and SA Guda and AV Soldatov and NV Ter-Oganessian, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 065901 (2023). (DOI: 10.1088/1361-648X/aca250) (abstract)
Mechanical properties and deformation behaviors of the hydroxyl- terminated polybutadiene and ammonium perchlorate interface by molecular dynamics simulation, JJ Zhang and LW Shi and PC Luo and JH Zhou, COMPUTATIONAL MATERIALS SCIENCE, 221, 112077 (2023). (DOI: 10.1016/j.commatsci.2023.112077) (abstract)
Machine learning mechanical properties of defect-engineered hexagonal boron nitride, Y Shen and SZ Zhu, COMPUTATIONAL MATERIALS SCIENCE, 220, 112030 (2023). (DOI: 10.1016/j.commatsci.2023.112030) (abstract)
Solution-Processed Synthesis of Nano-Sized Argyrodite Solid Electrolytes with Cavitation Effect for High Performance All-Solid-State Lithium-Ion Batteries, Y Huh and HG Lee and CM Cho and JW Park and BG Kim and YJ Lee and H Park and YC Ha and JH Choi and JD Yi and SM Lee and JI Lee and JH Park, BATTERIES & SUPERCAPS, 6 (2023). (DOI: 10.1002/batt.202300036) (abstract)
Bifunctional electrolyte regulation towards low-temperature and high- stability Zn-ion hybrid capacitor, S Yang and K Xue and HY Liao and YN Guo and LJ Zhou and YQ Zhang, JOURNAL OF ENERGY CHEMISTRY, 79, 495-504 (2023). (DOI: 10.1016/j.jechem.2023.01.025) (abstract)
MoSDeF-GOMC: Python Software for the Creation of Scientific Workflows for the Monte Carlo Simulation Engine GOMC, B Crawford and U Timalsina and CD Quach and NC Craven and JB Gilmer and C McCabe and PT Cummings and JJ Potoff, JOURNAL OF CHEMICAL INFORMATION AND MODELING (2023). (DOI: 10.1021/acs.jcim.2c01498) (abstract)
Rejuvenation behavior and microstructural evolution of Cu-Zr metallic glass during multiple recovery annealing treatment via molecular dynamic simulation, MZ Wang and SL Lue and SS Wu and W Guo, JOURNAL OF ALLOYS AND COMPOUNDS, 945, 169294 (2023). (DOI: 10.1016/j.jallcom.2023.169294) (abstract)
Study of controlling phase separation in Yb3+-doped fluorophosphate glasses via molecular dynamics simulations, ZJ Lun and MB Wu and YB Xiao and YS Sun and ZM Yang and DD Chen, JOURNAL OF NON-CRYSTALLINE SOLIDS, 606, 122202 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122202) (abstract)
Modelling of nanocrystalline insulators response to swift heavy ion irradiation, RA Rymzhanov and AE Volkov and AD Ibrayeva, COMPUTATIONAL MATERIALS SCIENCE, 221, 112078 (2023). (DOI: 10.1016/j.commatsci.2023.112078) (abstract)
Atomistic simulation of Si-Al nanosponge structure features produced by laser printing method, AI Zelenina and IS Gordeev and LN Kolotova, JOURNAL OF NON-CRYSTALLINE SOLIDS, 606, 122215 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122215) (abstract)
Modelling the dynamic physical properties of vulcanised polymer models by molecular dynamics simulations and machine learning, K Yoshida and Y Kanematsu and DSR Rocabado and T Ishimoto, COMPUTATIONAL MATERIALS SCIENCE, 221, 112081 (2023). (DOI: 10.1016/j.commatsci.2023.112081) (abstract)
Enhanced resistance to helium irradiations through unusual interaction between high-entropy-alloy and helium, T Cheng and G Wei and SM Jiang and J Zhang and YQ Wang and P Liu and MQ Hong and EK Guo and F Zhong and GX Cai and CZ Jiang and F Ren, ACTA MATERIALIA, 248, 118765 (2023). (DOI: 10.1016/j.actamat.2023.118765) (abstract)
The mechanism of external pressure suppressing dendrites growth in Li metal batteries, GM Lai and YX Zuo and JY Jiao and C Fang and QH Liu and F Zhang and Y Jiang and LY Sheng and B Xu and CY Ouyang and JX Zheng, JOURNAL OF ENERGY CHEMISTRY, 79, 489-494 (2023). (DOI: 10.1016/j.jechem.2023.01.003) (abstract)
Combining tensile test results with atomistic predictions of elastic modulus of graphene/polyamide-6,6 nanocomposites, M Batyrow and K Dericiler and BA Palabiyik and BS Okan and H Öztürk and I Erucar, MATERIALS TODAY COMMUNICATIONS, 35, 105636 (2023). (DOI: 10.1016/j.mtcomm.2023.105636) (abstract)
Actinide and lanthanide dioxide lattice dilatation mechanisms with defect ingrowths, SD Günay, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 3895-3910 (2023). (DOI: 10.1111/jace.19020) (abstract)
Effect of the thermodynamic factor on the intrinsic and tracer diffusivities in binary mixtures, MS Puelles and M Hoyuelos, PHYSICAL REVIEW E, 107, 024123 (2023). (DOI: 10.1103/PhysRevE.107.024123) (abstract)
The effect of configurational complexity in hetero-polymers on the coil-globule phase transition, F Tafuri and AM Chiariello, EUROPEAN PHYSICAL JOURNAL PLUS, 138, 150 (2023). (DOI: 10.1140/epjp/s13360-023-03776-x) (abstract)
Melting conditions and entropies of superionic water ice: Free-energy calculations based on hybrid solid/liquid reference systems, VF Cândido and F Matusalem and M de Koning, JOURNAL OF CHEMICAL PHYSICS, 158, 064502 (2023). (DOI: 10.1063/5.0138987) (abstract)
Self-diffusion and shear viscosity for the TIP4P/Ice water model, L Baran and W Rzysko and LG MacDowell, JOURNAL OF CHEMICAL PHYSICS, 158, 064503 (2023). (DOI: 10.1063/5.0134932) (abstract)
Velocity distributions of particles sputtered from supported two- dimensional MoS2 during highly charged ion irradiation, L Skopinski and S Kretschmer and P Ernst and M Herder and L Madauss and L Breuer and AV Krasheninnikov and M Schleberger, PHYSICAL REVIEW B, 107, 075418 (2023). (DOI: 10.1103/PhysRevB.107.075418) (abstract)
The low-cyclic fatigue response and its dependence of specific surface area for open-cell nanoporous Cu, WB Bi and YF Wang and XM Zhang and L Deng and JF Tang and F Zhao and L Wang, JOURNAL OF APPLIED PHYSICS, 133, 065103 (2023). (DOI: 10.1063/5.0128574) (abstract)
Probing single-chain conformation and its impact on the optoelectronic properties of donor-accepter conjugated polymers, ZQ Cao and ZF Li and SA Tolba and GT Mason and M Xiong and MU Ocheje and A Alesadi and C Do and KL Hong and T Lei and S Rondeau-Gagné and WJ Xia and XD Gu, JOURNAL OF MATERIALS CHEMISTRY A, 11, 12928-12940 (2023). (DOI: 10.1039/d2ta09389h) (abstract)
Direct calculation of the temperature dependence of 2D-IR spectra: Urea in water, AK Borkowski and NI Campbell and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 158, 064507 (2023). (DOI: 10.1063/5.0135627) (abstract)
Modulation of thermal conductivity of single-walled carbon nanotubes by fullerene encapsulation: the effect of vacancy defects, Y Li and JW Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 7734-7740 (2023). (DOI: 10.1039/d2cp04638e) (abstract)
Self-regulation of the nuclear pore complex enables clogging-free crowded transport, TT Zheng and A Zilman, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2212874120 (2023). (DOI: 10.1073/pnas.2212874120) (abstract)
Impact of uniaxial strain on oxygen monovacancy diffusion in uranium dioxide: A molecular dynamics study, YP Chen and QY Wang, PHYSICA B-CONDENSED MATTER, 654, 414719 (2023). (DOI: 10.1016/j.physb.2023.414719) (abstract)
Flexural behavior and microstructural material properties of sandwich foam core under arctic temperature conditions, M Aowad and A Banik and C Zhang and I Kaiser and MH Khan and ACA Almeida and D Lazarenko and F Khabaz and KT Tan, JOURNAL OF SANDWICH STRUCTURES & MATERIALS (2023). (DOI: 10.1177/10996362231157016) (abstract)
Theoretical Evaluation of the Persistence of Transverse Phonons across a Liquid-like Transition in Superionic Conductor KAg3Se2, C Wang and RH Cheng and Y Chen, CHEMISTRY OF MATERIALS (2023). (DOI: 10.1021/acs.chemmater.2c03658) (abstract)
Oblique nanomachining of gallium arsenide explained using AFM experiments and MD simulations, PF Fan and NK Katiyar and S Goel and Y He and YQ Geng and YD Yan and H Mao and XC Luo, JOURNAL OF MANUFACTURING PROCESSES, 90, 125-138 (2023). (DOI: 10.1016/j.jmapro.2023.01.002) (abstract)
Modes of strain accommodation in Cu-Nb multilayered thin film on indentation and cyclic shear, M Pole and ZX Lu and TA Ajantiwalay and M Olszta and S Tripathi and AQ Yu and H Mehta and TH Wang and XL Ma and A Devaraj and B Gwalani, SURFACES AND INTERFACES, 37, 102712 (2023). (DOI: 10.1016/j.surfin.2023.102712) (abstract)
Melting of MgSiO3 determined by machine learning potentials, J Deng and HY Niu and JW Hu and MY Chen and L Stixrude, PHYSICAL REVIEW B, 107, 064103 (2023). (DOI: 10.1103/PhysRevB.107.064103) (abstract)
Anharmonic thermo-elasticity of tungsten from accelerated Bayesian adaptive biasing force calculations with data-driven force fields, AR Zhong and C Lapointe and AM Goryaeva and J Baima and M Athènes and MC Marinica, PHYSICAL REVIEW MATERIALS, 7, 023802 (2023). (DOI: 10.1103/PhysRevMaterials.7.023802) (abstract)
Exploring durability and environmental impact of cementitious composites modified by fluoroalkyl-silane based additive, G Li and A Akbar and LW Zhang and F Rosei and KM Liew, CONSTRUCTION AND BUILDING MATERIALS, 370, 130665 (2023). (DOI: 10.1016/j.conbuildmat.2023.130665) (abstract)
The mechanism in surface morphology of YSZ ceramics influencing its corrosion resistance to CMAS melt: Molecular dynamics research, ZN Hu and HZ Zheng and GF Li and YX Geng and YX Xiao and Y Tian and PS Zhao, JOURNAL OF NON-CRYSTALLINE SOLIDS, 606, 122194 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122194) (abstract)
MDSuite: comprehensive post-processing tool for particle simulations, S Tovey and F Zills and F Torres-Herrador and C Lohrmann and M Brueckner and C Holm, JOURNAL OF CHEMINFORMATICS, 15, 19 (2023). (DOI: 10.1186/s13321-023-00687-y) (abstract)
Atomic structure, stability, and dissociation of dislocations in cadmium telluride, J Li and K Luo and Q An, INTERNATIONAL JOURNAL OF PLASTICITY, 163, 103552 (2023). (DOI: 10.1016/j.ijplas.2023.103552) (abstract)
Molecular Dynamics Study on Swelling and Exfoliation Properties of Montmorillonite Nanosheets for Application as Proton Exchange Membranes, YH Liu and MP Du and Z Li and YH Cheng and L Shi, ACS APPLIED NANO MATERIALS, 6, 2133-2140 (2023). (DOI: 10.1021/acsanm.2c05167) (abstract)
Molecular-Level Understanding of the Effect of Water on Oil Transport in Graphene Nanochannels, ZH Xu and SW Wu and SY Tian and DZ Huang and GP Xiong and TF Luo, JOURNAL OF PHYSICAL CHEMISTRY C (2023). (DOI: 10.1021/acs.jpcc.2c07081) (abstract)
Effects of Shape on Interaction Dynamics of Tetrahedral Nanoplastics and the Cell Membrane, X Yong and K Du, JOURNAL OF PHYSICAL CHEMISTRY B, 1652-1663 (2023). (DOI: 10.1021/acs.jpcb.2c07460) (abstract)
Structural transformation of Ti-based alloys during tensile and compressive loading: An insight from molecular dynamics simulations, R Arifin and DRP Setiawan and D Triawan and AFS Putra and Y Winardi and WT Putra, MRS COMMUNICATIONS, 13, 225-232 (2023). (DOI: 10.1557/s43579-023-00333-6) (abstract)
Universality of grain boundary phases in fcc metals: Case study on high-angle 111 symmetric tilt grain boundaries, T Brink and L Langenohl and H Bishara and G Dehm, PHYSICAL REVIEW B, 107, 054103 (2023). (DOI: 10.1103/PhysRevB.107.054103) (abstract)
Enhancing the toughness of nano-composite coating for light alloys by the plastic phase transformation of zirconia, WF Qian and Z Zhang and S Wang and ZW Guo and YN Chen and MA Islam and QY Zhao and HZ Li and Y Liu and HF Zhan, INTERNATIONAL JOURNAL OF PLASTICITY, 163, 103555 (2023). (DOI: 10.1016/j.ijplas.2023.103555) (abstract)
New findings related to carbothermal reduction of polysiloxane-derived ceramics, H Chaney and K Lu, CERAMICS INTERNATIONAL, 49, 10193-10197 (2023). (DOI: 10.1016/j.ceramint.2022.12.273) (abstract)
Intercalation Chemistry of the Disordered Rocksalt Li3V2O5 Anode from Cluster Expansions and Machine Learning Interatomic Potentials, SP Ong and XY Guo and C Chen, CHEMISTRY OF MATERIALS, 35, 1537-1546 (2023). (DOI: 10.1021/acs.chemmater.2c02839) (abstract)
Molecular Dynamics Simulation of Structural Variations of Ionic Polymeric Vesicles under Electric Field, JC Li and SS Cai and JB Peng and HF Li and XZ Duan, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 44, 20220553 (2023). (DOI: 10.7503/cjcu20220553) (abstract)
Molecular insights into the natural gas regulating tight oil movability, YN Zhang and SJ Li and XJ Dou and S Wang and YF He and QH Feng, ENERGY, 270, 126895 (2023). (DOI: 10.1016/j.energy.2023.126895) (abstract)
Unidirectional Droplet Propulsion onto Gradient Brushes without External Energy Supply, R Kajouri and PE Theodorakis and P Deuar and R Bennacer and J Zidek and SA Egorov and A Milchev, LANGMUIR (2023). (DOI: 10.1021/acs.langmuir.2c03381) (abstract)
Bringing Quantum Mechanics to Coarse-Grained Soft Materials Modeling, CI Wang and NE Jackson, CHEMISTRY OF MATERIALS (2023). (DOI: 10.1021/acs.chemmater.2c03712) (abstract)
Detecting Microstructural Criticality/Degeneracy through Hybrid Learning Strategies Trained by Molecular Dynamics Simulations, SH Chen and N Xu, ACS APPLIED MATERIALS & INTERFACES (2023). (DOI: 10.1021/acsami.2c20218) (abstract)
Local Reactivity on Carbon Quantum Dots: The Influence of the Geometries and Chemical Doping for Chemical Sensor Applications, GGB Alves and A Batagin-Neto, JOURNAL OF PHYSICAL CHEMISTRY C (2023). (DOI: 10.1021/acs.jpcc.2c08612) (abstract)
Degradation and lifetime prediction of thermoplastic polyurethane encapsulants in seawater for underwater acoustic sensor applications, EY Choi and CK Kim, POLYMER DEGRADATION AND STABILITY, 209, 110281 (2023). (DOI: 10.1016/j.polymdegradstab.2023.110281) (abstract)
The effect of kink-like defects on the twin boundaries of nanotwinned Ta under nanoindentation, ZY Xu and YS Ni, APPLIED SURFACE SCIENCE, 618, 156659 (2023). (DOI: 10.1016/j.apsusc.2023.156659) (abstract)
Automated determination of grain boundary energy and potential- dependence using the OpenKIM framework, B Waters and DS Karls and I Nikiforov and RS Elliott and EB Tadmor and B Runnels, COMPUTATIONAL MATERIALS SCIENCE, 220, 112057 (2023). (DOI: 10.1016/j.commatsci.2023.112057) (abstract)
Molecular dynamics simulation of the lubricant conformation changes and energy transfer of the confined thin lubricant film, DJ Liu and HP Li and LX Huo and K Wang and K Sun and JJ Wei and F Chen, CHEMICAL ENGINEERING SCIENCE, 270, 118541 (2023). (DOI: 10.1016/j.ces.2023.118541) (abstract)
A thermal management strategy for electronic devices based on copper double skin inspired hydrogel, LS Sheng and Y Wang and X Wang and CL Han and ZQ Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 206, 123946 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.123946) (abstract)
On the replacement behavior of CO2 in nanopores of shale oil reservoirs: Insights from wettability tests and molecular dynamics simulations, XH Dong and WJ Xu and HQ Liu and ZX Chen and N Lu and WC Wang, GEOENERGY SCIENCE AND ENGINEERING, 223, 211528 (2023). (DOI: 10.1016/j.geoen.2023.211528) (abstract)
Molecular dynamics simulation of illite: From particle associations to hydration properties, JW Jia and DY Wu and JY Lin and XY Jiang, APPLIED CLAY SCIENCE, 234, 106850 (2023). (DOI: 10.1016/j.clay.2023.106850) (abstract)
Calculation of dislocation binding to helium-vacancy defects in tungsten using hybrid ab initio-machine learning methods, P Grigorev and AM Goryaeva and MC Marinica and JR Kermode and TD Swinburne, ACTA MATERIALIA, 247, 118734 (2023). (DOI: 10.1016/j.actamat.2023.118734) (abstract)
Size- and temperature-dependent thermal transport across a Cu-diamond interface: Non-equilibrium molecular dynamics simulations, H Huang and YH Zhong and B Cai and JF Wang and ZX Liu and Q Peng, SURFACES AND INTERFACES, 37, 102736 (2023). (DOI: 10.1016/j.surfin.2023.102736) (abstract)
Development of a semi-empirical interatomic potential appropriate for the radiation defects in V-Ti-Ta-Nb high-entropy alloy, RY Qiu and YC Chen and XC Liao and YP Lin and YK Dou and XF He and W Yang and WY Hu and HQ Deng, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 055701 (2023). (DOI: 10.1088/1361-648X/aca50c) (abstract)
Modeling the effect of chirality on thermal transport in a pillared- graphene structure, V Panneerselvam and A Anandakrishnan and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 6184-6193 (2023). (DOI: 10.1039/d2cp03792k) (abstract)
The application of QM/MM simulations in heterogeneous catalysis, GA Bramley and OT Beynon and PV Stishenko and AJ Logsdail, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 6562-6585 (2023). (DOI: 10.1039/d2cp04537k) (abstract)
Material point simulations as a basis for determining Johnson-Cook hardening parameters via instrumented scratch tests, S Leroch and SJ Eder and M Varga and MR Ripoll, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 267, 112146 (2023). (DOI: 10.1016/j.ijsolstr.2023.112146) (abstract)
Siloxane Molecules: Nonlinear Elastic Behavior and Fracture Characteristics, TC Li and ER Dufresne and M Kroeger and S Heyden, MACROMOLECULES, 56, 1303-1310 (2023). (DOI: 10.1021/acs.macromol.2c02576) (abstract)
Breakdown of Reye's theory in nanoscale wear, J Garcia-Suarez and T Brink and JF Molinari, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 173, 105236 (2023). (DOI: 10.1016/j.jmps.2023.105236) (abstract)
Machine-learning inspired density-fluctuation model of local structural instability in metallic glasses, YC Wu and B Xu and XF Zhang and PF Guan, ACTA MATERIALIA, 247, 118741 (2023). (DOI: 10.1016/j.actamat.2023.118741) (abstract)
Interactions of cationic surfactant-fatty alcohol monolayers with natural human hair surface: Insights from dissipative particle dynamics, K Sindelka and A Kowalski and M Cooke and C Mendoza and M Lísal, JOURNAL OF MOLECULAR LIQUIDS, 375, 121385 (2023). (DOI: 10.1016/j.molliq.2023.121385) (abstract)
Mechanism Study on Mechanical Properties of Physical-Chemical Hybrid Hydrogels by Coarse-Grained Molecular Dynamics Simulations, F Liu and D Wu and W Hong, ACS APPLIED POLYMER MATERIALS (2023). (DOI: 10.1021/acsapm.2c01681) (abstract)
Multiscale equilibration of highly entangled isotropic model polymer melts, C Svaneborg and R Everaers, JOURNAL OF CHEMICAL PHYSICS, 158, 054903 (2023). (DOI: 10.1063/5.0123431) (abstract)
The prediction of contact force networks in granular materials based on graph neural networks, ZR Li and XQ Li and H Zhang and D Huang and L Zhang, JOURNAL OF CHEMICAL PHYSICS, 158, 054905 (2023). (DOI: 10.1063/5.0122695) (abstract)
Dispersion and orientation patterns in nanorod-infused polymer melts, N Afrasiabian and V Balasubramanian and C Denniston, JOURNAL OF CHEMICAL PHYSICS, 158, 054902 (2023). (DOI: 10.1063/5.0122174) (abstract)
Statics, Dynamics and Linear Viscoelasticity from Dissipative Particle Dynamics Simulation of Entangled Linear Polymer Melts, F Wang and LK Feng and YD Li and HX Guo, CHINESE JOURNAL OF POLYMER SCIENCE (2023). (DOI: 10.1007/s10118-023-2931-5) (abstract)
Nonuniform-to-uniform structural transitions induced by ultrasonic vibrations, XY Li and XQ Lv and YS Wang and J Yang and HB Liu, NANOSCALE, 15, 4899-4909 (2023). (DOI: 10.1039/d3nr00327b) (abstract)
Strong gate-tunability of flat bands in bilayer graphene due to moire encapsulation between hBN monolayers, R Smeyers and MV Milosevic and L Covaci, NANOSCALE, 15, 4561-4569 (2023). (DOI: 10.1039/d2nr07171a) (abstract)
Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics, EM Kritikos and A Lele and ACT van Duin and A Giusti, JOURNAL OF CHEMICAL PHYSICS, 158, 054109 (2023). (DOI: 10.1063/5.0134785) (abstract)
The profile of extreme tension wave front in aluminum, S Lim and J Kennedy and A Chavira and M Hirsch and T Wei and D Ryu, JOURNAL OF MATERIALS SCIENCE (2023). (DOI: 10.1007/s10853-023-08244-6) (abstract)
Hydrogen in disordered titania: connecting local chemistry, structure, and stoichiometry through accelerated exploration, J Chapman and KE Kweon and YK Zhu and K Bushick and LBB Aji and CA Colla and H Mason and N Goldman and N Keilbart and SR Qiu and TW Heo and J Rodriguez and BC Wood, JOURNAL OF MATERIALS CHEMISTRY A, 11, 8670-8683 (2023). (DOI: 10.1039/d2ta07075h) (abstract)
Liquid Dynamics Determine Transition Metal-N-Heterocyclic Carbene Complex Formation, P Zaby and J Blasius and AK Müller and SP Nolan and O Hollóczki, CHEMISTRY-A EUROPEAN JOURNAL, 29 (2023). (DOI: 10.1002/chem.202203636) (abstract)
Molecular Study of Nonequilibrium Transport Mechanism for Proton and Water in Porous Proton Exchange Membranes, G Wang and Z Liu and C Liu and W Chen, INTERNATIONAL JOURNAL OF ENERGY RESEARCH, 2023, 1138198 (2023). (DOI: 10.1155/2023/1138198) (abstract)
Dislocation mechanisms in strengthening and softening of nanotwinned materials, H Wang and JJ Rimoli and PH Cao, JOURNAL OF APPLIED PHYSICS, 133, 055106 (2023). (DOI: 10.1063/5.0138379) (abstract)
The evolution of deformation twinning microstructures in random face- centered cubic solid solutions, R Jagatramka and J Ahmed and M Daly, JOURNAL OF APPLIED PHYSICS, 133, 055107 (2023). (DOI: 10.1063/5.0135538) (abstract)
Scaling Law for Impact Resistance of Amorphous Alloys Connecting Atomistic Molecular Dynamics with Macroscale Experiments, YJ Cheng and JL Dong and FC Li and YD Shen and Q An and KL Xiao and MQ Jiang and YH Liu and CG Huang and XQ Wu and WA Goddard, ACS APPLIED MATERIALS & INTERFACES, 15, 13449-13459 (2023). (DOI: 10.1021/acsami.2c19719) (abstract)
A novel approach to fabricate layered RGO/Cu composites with excellent mechanical properties, JF Zhang and F Liu and BY Chen and Y Xu and QF Li and Z Wu and ZB Qin and YC Liu and WB Hu, JOURNAL OF ALLOYS AND COMPOUNDS, 944, 169101 (2023). (DOI: 10.1016/j.jallcom.2023.169101) (abstract)
The brittle-to-ductile transition in aluminosilicate glasses is driven by topological and dynamical heterogeneity, LW Tang and MM Smedskjaer and M Bauchy, ACTA MATERIALIA, 247, 118740 (2023). (DOI: 10.1016/j.actamat.2023.118740) (abstract)
Ion-beam radiation-induced Eshelby transformations: The mean and variance in hydrostatic and shear residual stresses, YC Chen and QJ Li and AD O'Brien and Y Yang and Q He and DA Bloore and JJ Vlassak and J Li, EXTREME MECHANICS LETTERS, 59, 101970 (2023). (DOI: 10.1016/j.eml.2023.101970) (abstract)
Multiple polarity kinases inhibit phase separation of F-BAR protein Cdc15 and antagonize cytokinetic ring assembly in fission yeast, R Bhattacharjee and AR Hall and MC Mangione and MG Igarashi and RH Roberts-Galbraith and JS Chen and D Vavylonis and KL Gould, ELIFE, 12, e83062 (2023). (DOI: 10.7554/eLife.83062) (abstract)
Device-to-Materials Pathway for Electron Traps Detection in Amorphous GeSe-Based Selectors, A Slassi and LS Medondjio and A Padovani and F Tavanti and X He and S Clima and D Garbin and B Kaczer and L Larcher and P Ordejón and A Calzolari, ADVANCED ELECTRONIC MATERIALS, 9 (2023). (DOI: 10.1002/aelm.202201224) (abstract)
Competing Nuclear Quantum Effects and Hydrogen-Bond Jumps in Hydrated Kaolinite, PKJ Kurapothula and S Shepherd and DM Wilkins, JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2023). (DOI: 10.1021/acs.jpclett.2c03896) (abstract)
Water vapor condensation on substrates with nanoscale hydrophilic spots: A molecular dynamics study, ZJ Wang and SY Wang and DQ Wang and YR Yang and XD Wang and DJ Lee, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 205, 123929 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.123929) (abstract)
Bottom-Up Informed and Iteratively Optimized Coarse-Grained Non- Markovian Water Models with Accurate Dynamics, V Klippenstein and NFA van der Vegt, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023). (DOI: 10.1021/acs.jctc.2c00871) (abstract)
Evidence That Less Can Be More for Transferable Force Fields, B Seo and BM Savoie, JOURNAL OF CHEMICAL INFORMATION AND MODELING (2023). (DOI: 10.1021/acs.jcim.2c01163) (abstract)
Development and Validation of a ReaxFF Reactive Force Field for Modeling Silicon-Carbon Composite Anode Materials in Lithium- Ion Batteries, SBO Guifo and JE Mueller and D van Duin and MK Talkhoncheh and ACT van Duin and D Henriques and T Markus, JOURNAL OF PHYSICAL CHEMISTRY C (2023). (DOI: 10.1021/acs.jpcc.2c07773) (abstract)
Prediction on local structure and properties of LiCl-KCl-AlCl3 ternary molten salt with deep learning potential, M Bu and TX Feng and GM Lu, JOURNAL OF MOLECULAR LIQUIDS, 375, 120689 (2023). (DOI: 10.1016/j.molliq.2022.120689) (abstract)
Effect of hydrostatic strain on the thermal conductivity of β-SiC: A combined molecular dynamics and lattice dynamics investigation, YH Wang and BQ Fu, JOURNAL OF MATERIALS RESEARCH, 38, 1634-1643 (2023). (DOI: 10.1557/s43578-023-00914-0) (abstract)
Molecular dynamics study of the wettability effect on the evaporation of thin liquid sodium film, ZT Wang and TZ Ye and KL Guo and WX Tian and SZ Qiu and GH Su, NUCLEAR ENGINEERING AND DESIGN, 405, 112183 (2023). (DOI: 10.1016/j.nucengdes.2023.112183) (abstract)
Divacancy and silicon vacancy color centers in 4H-SiC fabricated by hydrogen and dual ions implantation and annealing, TZ Sun and ZW Xu and JT Wu and YX Fan and F Ren and Y Song and L Yang and PH Tan, CERAMICS INTERNATIONAL, 49, 7452-7465 (2023). (DOI: 10.1016/j.ceramint.2022.10.219) (abstract)
Giant slip length at a supercooled liquid-solid interface, S Lafon and A Chennevière and F Restagno and S Merabia and L Joly, PHYSICAL REVIEW E, 107, 025101 (2023). (DOI: 10.1103/PhysRevE.107.025101) (abstract)
Development and Validation of a ReaxFF Reactive Force Field for Modeling Silicon-Carbon Composite Anode Materials in Lithium-Ion Batteries, SBO Guifo and JE Mueller and D van Duin and MK Talkhoncheh and ACT van Duin and D Henriques and T Markus, JOURNAL OF PHYSICAL CHEMISTRY C, 2818-2834 (2023). (DOI: 10.1021/acs.jpcc.2c07773) (abstract)
Effects of different incidence rates of carbon and silicon clusters on the surface properties of SiC films, ZT Bian and TH Gao and YT Liu and Y Gao and J Huang and Q Xie and Q Chen, SURFACES AND INTERFACES, 37, 102718 (2023). (DOI: 10.1016/j.surfin.2023.102718) (abstract)
Molecular dynamics simulation of reinforcement mechanism of graphene/aluminum composites and microstructure evolution, JJ Zhou and JC Shen and WY Yue and Y Liu and ZM Chen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 23, 2147-2159 (2023). (DOI: 10.1016/j.jmrt.2023.01.161) (abstract)
Atomistic model of an oxide film in contact with a liquid metal coolant: Defects concentrations and chemical potentials of dissolved Fe-O, NA Fominykh and VP Nikolskiy and VV Stegailov, COMPUTATIONAL MATERIALS SCIENCE, 220, 112061 (2023). (DOI: 10.1016/j.commatsci.2023.112061) (abstract)
Investigating the thermal behavior of phase change materials of ethylene glycol-filled SiO2 plates in the presence of solar radiation by molecular dynamics simulation, L Quan and ZY Pan, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 150, 1-6 (2023). (DOI: 10.1016/j.enganabound.2023.01.027) (abstract)
Tilt grain boundary stability in uranium dioxide and effect on xenon segregation, L Yang and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 577, 154302 (2023). (DOI: 10.1016/j.jnucmat.2023.154302) (abstract)
A feedforward unitary equivariant neural network, PW Ma and THH Chan, NEURAL NETWORKS, 161, 154-164 (2023). (DOI: 10.1016/j.neunet.2023.01.042) (abstract)
The role of resonant coupling in vibrational sum-frequency-generation spectroscopy: Liquid acetonitrile at the silica interface, AJ Souna and SR Cohen and CA Rivera and K Manfred and B Coasne and JT Fourkas, JOURNAL OF MOLECULAR LIQUIDS, 375, 121315 (2023). (DOI: 10.1016/j.molliq.2023.121315) (abstract)
Impact of Ge clustering on the thermal conductivity of SiGe nanowires: atomistic simulation study, V Kuryliuk and O Tyvonovych and S Semchuk, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 6263-6269 (2023). (DOI: 10.1039/d2cp05185k) (abstract)
Characterization of the tribologically relevant cover layers formed on copper in oxygen and oxygen-free conditions, S Raumel and K Barienti and HT Luu and N Merkert and F Dencker and F Nurnberger and HJ Maier and MC Wurz, FRICTION, 11, 1505-1521 (2023). (DOI: 10.1007/s40544-022-0695-5) (abstract)
Prominently improved CO2/N2 separation efficiency by ultrathin-ionic-liquid-covered MXene membrane, P Xu and XC Zhang and LL Zhao and ZL Wang and YW Liu and L Bai and ZP Liu, SEPARATION AND PURIFICATION TECHNOLOGY, 311, 123296 (2023). (DOI: 10.1016/j.seppur.2023.123296) (abstract)
Highly optically and thermally stable carbon dots enabled by thermal annealing for laser illumination, XH Liu and LP Yan and JX Zheng and YZ Yang and XG Liu and BS Xu, JOURNAL OF MATERIALS CHEMISTRY C, 11, 3562-3570 (2023). (DOI: 10.1039/d2tc05359d) (abstract)
Temperature-dependent elasticity of single crystalline graphite, F Polewczyk and JM Leyssale and P Lafourcade, COMPUTATIONAL MATERIALS SCIENCE, 220, 112045 (2023). (DOI: 10.1016/j.commatsci.2023.112045) (abstract)
Molecular dynamics exploration of ion association mechanism of apatite controlled by a nanogrooved hydroxyapatite surface, DX Qin and ZY Xue and M Du and X Wang and Y Xue and DG Xu, APPLIED SURFACE SCIENCE, 617, 156580 (2023). (DOI: 10.1016/j.apsusc.2023.156580) (abstract)
Learning local equivariant representations for large-scale atomistic dynamics, A Musaelian and S Batzner and A Johansson and LX Sun and CJ Owen and M Kornbluth and B Kozinsky, NATURE COMMUNICATIONS, 14, 579 (2023). (DOI: 10.1038/s41467-023-36329-y) (abstract)
Evidence of Multiple Crystallization Pathways in Lithium Disilicate: A Metadynamics Investigation, F Lodesani and MC Menziani and S Urata and A Pedone, JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2023). (DOI: 10.1021/acs.jpclett.2c03563) (abstract)
Statistical Mechanical Design Principles for Coarse-Grained Interactions across Different Conformational Free Energy Surfaces, JHY Jin and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 1354-1362 (2023). (DOI: 10.1021/acs.jpclett.2c03844) (abstract)
Atomistic analysis of plastic deformation and shear band formation in FCC/FCC metallic nanolayered composites, SJ Dong and XY Liu and YX Chen and CZ Zhou, JOURNAL OF MATERIALS RESEARCH, 38, 1386-1395 (2023). (DOI: 10.1557/s43578-023-00898-x) (abstract)
A computational framework for evaluating molecular dynamics potential parameters employing quantum mechanics, A Lanjan and Z Moradi and S Srinivasan, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 632-646 (2023). (DOI: 10.1039/d3me00007a) (abstract)
LAVA 1.0: A general-purpose python toolkit for calculation of material properties with LAMMPS and VASP, K Dang and J Chen and B Rodgers and S Fensin, COMPUTER PHYSICS COMMUNICATIONS, 286, 108667 (2023). (DOI: 10.1016/j.cpc.2023.108667) (abstract)
Interface-independent sound speed and thermal conductivity of atomic- layer-deposition-grown amorphous AlN/Al2O3 multilayers with varying oxygen composition, MSB Hoque and IA Brummel and ER Hoglund and CJ Dionne and K Aryana and JA Tomko and JT Gaskins and D Hirt and SW Smith and T Beechem and JM Howe and A Giri and JF Ihlefeld and PE Hopkins, PHYSICAL REVIEW MATERIALS, 7, 025401 (2023). (DOI: 10.1103/PhysRevMaterials.7.025401) (abstract)
Molecular Dynamics Simulation of Portevin-Le Chatelier Effect in Al-Mg Alloys: Effects of Solute Concentration, Temperature, and Tensile Rate, JT Luo and H Xue and RH Chu and CX Zhang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 32, 9884-9891 (2023). (DOI: 10.1007/s11665-023-07825-5) (abstract)
Designed Y3+ Surface Segregation Increases Stability of Nanocrystalline Zinc Aluminate, LES Martin and NM O'Shea and JK Mason and RHR Castro, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 4239-4250 (2023). (DOI: 10.1021/acs.jpcc.2c07353) (abstract)
An aqueous magnesium-ion battery working at-50 °C enabled by modulating electrolyte structure, GS Yang and XQ Xu and GR Qu and J Deng and YC Zhu and C Fang and O Fontaine and P Hiralal and JX Zheng and H Zhou, CHEMICAL ENGINEERING JOURNAL, 455, 140806 (2023). (DOI: 10.1016/j.cej.2022.140806) (abstract)
Remarkable thermoelectric performance of carbon-based schwarzites, X Zhu and M Yang and ZM Wang and BC He and H Chen and XL Zhang and XM Yang and B Wang and H Zhang, ADVANCED COMPOSITES AND HYBRID MATERIALS, 6, 11 (2023). (DOI: 10.1007/s42114-022-00595-z) (abstract)
Response embedded atom model potential of Pb at finite temperature: application on the dislocation mobility, P Li and YF Huang and K Wang and SF Xiao and SL Yao and WY Hu, PHYSICA SCRIPTA, 98, 025401 (2023). (DOI: 10.1088/1402-4896/acaeec) (abstract)
Effect of temperature and oxygen functional groups on interaction between epoxy resins and graphene surface, A Salehi and S Rash-Ahmadi, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 237, 941-951 (2023). (DOI: 10.1177/09544062221126626) (abstract)
Effects of surface vacancy-adatom pair formation on PFC tungsten surface morphological response, CS Chen and D Dasgupta and A Weerasinghe and KD Hammond and BD Wirth and D Maroudas, NUCLEAR FUSION, 63, 026033 (2023). (DOI: 10.1088/1741-4326/acae35) (abstract)
Investigation on the mechanical behaviors of porous Al-Mg honeycombs with grain boundary affect zone segregated structure, G Li and M Zhuang and WL Ye and F Zhang and QY Tang and JQ Zhou and DS Zhu, JOURNAL OF NANOPARTICLE RESEARCH, 25, 23 (2023). (DOI: 10.1007/s11051-023-05669-7) (abstract)
Molecular dynamics simulations of the decomposition and Us-Up relationship of RDX molecular crystal subjected to high velocity impact, P Pahari and ADP Rao and M Warrier, JOURNAL OF MOLECULAR MODELING, 29, 50 (2023). (DOI: 10.1007/s00894-022-05421-3) (abstract)
Formation of nanobubbles generated by hydrate decomposition: A molecular dynamics study, ZL Wang and L Yang and CS Liu and SW Lin, CHINESE PHYSICS B, 32, 023101 (2023). (DOI: 10.1088/1674-1056/ac786a) (abstract)
Nanoindentation characteristics of nanocrystalline tungsten via atomistic simulation, YQ Hu and JF Xu and L Su and XM Liu and YH Zhang and SH Ding and R Wang and R Xia, PHILOSOPHICAL MAGAZINE, 103, 749-767 (2023). (DOI: 10.1080/14786435.2023.2173328) (abstract)
Molecular dynamics study of interactions between edge dislocation and irradiation-induced defects in Fe-10Ni-20Cr alloy, TW Xiong and XP Chen and YP Lin and XF He and W Yang and WY Hu and F Gao and HQ Deng, CHINESE PHYSICS B, 32, 020206 (2023). (DOI: 10.1088/1674-1056/ac7dba) (abstract)
Structural characteristics and thermal stability of Pt-Ni nanoparticles, G Wang and YS Xu and P Qian, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 105 (2023). (DOI: 10.1007/s00339-022-06381-4) (abstract)
Titanium content and columnar particles effect on the deformation behaviors of nanocrystalline Ni-Ti alloy with GBAZ segregation, G Li and RP Wang and F Zhang and DS Zhu and FT Li and JQ Zhou, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 129, 152 (2023). (DOI: 10.1007/s00339-023-06437-z) (abstract)
Atomistic Investigation on the Blocking Phenomenon of Crack Propagation in Cu Substrate Reinforced by CNT, JS Shim and HG Beom, NANOMATERIALS, 13, 575 (2023). (DOI: 10.3390/nano13030575) (abstract)
Molecular Dynamics Study of Interfacial Micromechanical Behaviors of 6H-SiC/Al Composites under Uniaxial Tensile Deformation, K Feng and JF Wang and SM Hao and JP Xie, NANOMATERIALS, 13, 404 (2023). (DOI: 10.3390/nano13030404) (abstract)
Molecular dynamics study on the effects of nanorolling processes on the properties of nickel-based superalloy GH4169, F Yu and JC Li, MATERIALS RESEARCH EXPRESS, 10, 025002 (2023). (DOI: 10.1088/2053-1591/acb640) (abstract)
Plasticity Improvement in a Co-Rich Co40Fe25Cr20Ni15 High- Entropy Alloy via Al Alloying, YX Li and Y Chen and RK Nutor and N Wang and QP Cao and XD Wang and DX Zhang and JZ Jiang, MATERIALS, 16, 1149 (2023). (DOI: 10.3390/ma16031149) (abstract)
Theory and molecular simulations of plasma sputtering, transport and deposition processes, P Brault and AL Thomann and M Cavarroc, EUROPEAN PHYSICAL JOURNAL D, 77, 19 (2023). (DOI: 10.1140/epjd/s10053-023-00592-x) (abstract)
Probing the atomic-scale deformation mechanism of single-crystal nanowires coated with a multi-component alloyed shell, KF Gan and DS Yan and Y Zhang, COMPUTATIONAL MATERIALS SCIENCE, 220, 112056 (2023). (DOI: 10.1016/j.commatsci.2023.112056) (abstract)
Molecular Dynamics Simulation Studies of Properties, Preparation, and Performance of Silicon Carbide Materials: A Review, ZF Yan and RZ Liu and B Liu and YL Shao and ML Liu, ENERGIES, 16, 1176 (2023). (DOI: 10.3390/en16031176) (abstract)
Uncovering wear mechanism of a Fe2Ni2CrAl multi-principal elements alloy, L Qiao and RV Ramanujan and JC Zhu, JOURNAL OF MATERIALS SCIENCE, 58, 2660-2675 (2023). (DOI: 10.1007/s10853-023-08193-0) (abstract)
Formation and growth kinetics of the initial amorphous oxide film on the aluminum melt: A ReaxFF molecular dynamics simulation, JP Qian and PR Zheng and YJ Ma and XF Zhang and J Huang and D Zhang and ZC Li and YY Jiang and WK Wu and H Li, COMPUTATIONAL MATERIALS SCIENCE, 220, 112035 (2023). (DOI: 10.1016/j.commatsci.2023.112035) (abstract)
Standard Deviation Effect of Average Structure Descriptor on Grain Boundary Energy Prediction, RQ Dang and WS Yu, MATERIALS, 16, 1197 (2023). (DOI: 10.3390/ma16031197) (abstract)
Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations, A Pedrielli and M Dapor and K Gkagkas and S Taioli and NM Pugno, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 2473 (2023). (DOI: 10.3390/ijms24032473) (abstract)
Influence of nano-indentation depth on the elastic-plastic transformation of 6H-SiC simulated, NX Wu and P Jiang and HL Zhang and XY Feng and Q Zheng, AIP ADVANCES, 13 (2023). (DOI: 10.1063/5.0132934) (abstract)
Computational Simulations of Fabrication of Aluminum-Based Josephson Junctions: Topological Aspects of the Barrier Structure, CB Han and HH Sun and FD Liu and XJ Zhao and Z Shan, ENTROPY, 25, 182 (2023). (DOI: 10.3390/e25020182) (abstract)
Defective Graphene Effects on Primary Displacement Damage and He Diffusion at a Ni-Graphene Interface: Molecular Dynamics Simulations, H Huang and XT Yuan and XX Ge and Q Peng, CRYSTALS, 13, 198 (2023). (DOI: 10.3390/cryst13020198) (abstract)
Reactive-dynamic characteristics of a nanobubble collapse near a solid boundary using molecular dynamic simulation, M Ghoohestani and S Rezaee and E Kadivar and MA Esmaeilbeig, PHYSICS OF FLUIDS, 35, 022003 (2023). (DOI: 10.1063/5.0139169) (abstract)
Influence of the Hydrogen Doping Method on the Atomic Structure, Mechanical Properties and Relaxation Behaviors of Metallic Glasses, JC Zhang and PF Gao and WX Zhang, MATERIALS, 16, 1731 (2023). (DOI: 10.3390/ma16041731) (abstract)
Nanostructure, Plastic Deformation, and Influence of Strain Rate Concerning Ni/Al2O3 Interface System Using a Molecular Dynamic Study (LAMMPS), XQ Fu, NANOMATERIALS, 13, 641 (2023). (DOI: 10.3390/nano13040641) (abstract)
Mechanism of Aluminum Element Segregation in As-Cast Medium-Entropy Alloy CrCoNiAl0.014: A Hybrid MD/MC Simulation and Experimental Study, BS Xue and ZX Feng and JL Chen and C Zhang and TM Li and J Tan and CJ Li and JH Yi, METALS, 13, 331 (2023). (DOI: 10.3390/met13020331) (abstract)
Molecular Dynamics Simulation of Ti Metal Cutting Using a TiN:Ag Self- Lubricating Coated Tool, V Lenzi and L Marques, MATERIALS, 16, 1344 (2023). (DOI: 10.3390/ma16041344) (abstract)
Molecular Dynamics Approach to the Physical Mixture of In2O3 and ZrO2: Defect Formation and Ionic Diffusion, LE Fornasari and BJD Bronsato and LG Appel and RR de Avillez, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 2426 (2023). (DOI: 10.3390/ijms24032426) (abstract)
Unveiling the Machinery behind Chromosome Folding by Polymer Physics Modeling, M Conte and A Esposito and F Vercellone and A Abraham and S Bianco, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 3660 (2023). (DOI: 10.3390/ijms24043660) (abstract)
Atomistic Study for the Tantalum and Tantalum-Tungsten Alloy Threshold Displacement Energy under Local Strain, MB Salman and M Park and MJ Banisalman, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 3289 (2023). (DOI: 10.3390/ijms24043289) (abstract)
Simulation of thermal decomposition of ?' -Fe4N using molecular dynamics method, JX Zhu and JP Wang, AIP ADVANCES, 13, 025234 (2023). (DOI: 10.1063/9.0000606) (abstract)
Interplay between size and softness in the vascular dynamics of microcarriers, W Chien and DA Fedosov and P Decuzzi, PHYSICS OF FLUIDS, 35, 022009 (2023). (DOI: 10.1063/5.0139501) (abstract)
Influence of Grain Size on Mechanical Properties of a Refractory High Entropy Alloy under Uniaxial Tension, O Deluigi and F Valencia and DR Tramontina and N Amigo and J Rojas-Nunez and EM Bringa, CRYSTALS, 13, 357 (2023). (DOI: 10.3390/cryst13020357) (abstract)
Atomistic insights into early stage corrosion of bcc Fe surfaces in oxygen dissolved liquid lead-bismuth eutectic (LBE-O), T Zhou and X Gao and ZW Ma and HL Chang and TL Shen and MH Cui and ZG Wang, CHINESE PHYSICS B, 32, 036801 (2023). (DOI: 10.1088/1674-1056/ac834b) (abstract)
A Computational Study on the Role of Lubricants under Boundary Lubrication, W Holweger and L Bobbio and ZQ Mo and J Fliege and B Goerlach and B Simon, LUBRICANTS, 11, 80 (2023). (DOI: 10.3390/lubricants11020080) (abstract)
Strain-Rate Dependence of Plasticity and Phase Transition in 001-Oriented Single-Crystal Iron, N Amadou and ARA Abdoulaye and T De Rességuier and A Dragon, CRYSTALS, 13, 250 (2023). (DOI: 10.3390/cryst13020250) (abstract)
Structural Evolution and Transitions of Mechanisms in Creep Deformation of Nanocrystalline FeCrAl Alloys, H Yao and TZ Ye and PF Wang and JM Wu and J Zhang and P Chen, NANOMATERIALS, 13, 631 (2023). (DOI: 10.3390/nano13040631) (abstract)
Current Trends and Changes in Use of Membrane Molecular Dynamics Simulations within Academia and the Pharmaceutical Industry, SL Watkins, MEMBRANES, 13, 148 (2023). (DOI: 10.3390/membranes13020148) (abstract)
Monocrystalline Nickel Nanogrinding Subsurface Deformation-Layer Depth Study Based on Orthogonal Tests, J Ren and M Lv, COATINGS, 13, 410 (2023). (DOI: 10.3390/coatings13020410) (abstract)
Scheme for the excitation of thorium-229 nuclei based on electronic bridge excitation, L Li and Z Li and C Wang and WT Gan and X Hua and X Tong, NUCLEAR SCIENCE AND TECHNIQUES, 34, 24 (2023). (DOI: 10.1007/s41365-023-01169-4) (abstract)
Molecular Dynamics Study on Tensile Mechanical Properties of FeCrAl Alloy, TZ Ye and Y Huan and YW Wu and Z Jing and MJ Wang and C Ping and WX Tian and SZ Qiu and GH Su, RARE METAL MATERIALS AND ENGINEERING, 52, 777-784 (2023). (abstract)
Continuum Simulation of the Elastic Behavior of Nanosized Diamond Single Crystals, VI Kushch, JOURNAL OF SUPERHARD MATERIALS, 45, 1-9 (2023). (DOI: 10.3103/S1063457623010069) (abstract)
AUTOCORRELATION FUNCTIONS OF TRANSLATIONAL AND ROTATIONAL VELOCITIES IN MOLECULAR DYNAMIC MODELS OF WATER AND THEIR SPECTRA, VP Voloshin and YI Naberukhin, JOURNAL OF STRUCTURAL CHEMISTRY, 64, 208-215 (2023). (DOI: 10.1134/S0022476623020051) (abstract)
Hardening effects of sheared precipitates on { 1121 } twinning in magnesium alloys, J Tang and WT Jiang and QY Wang and XB Tian and D Wei and HD Fan, JOURNAL OF MAGNESIUM AND ALLOYS, 11, 580-591 (2023). (DOI: 10.1016/j.jma.2021.06.026) (abstract)
Strain-rate sensitivity of brittle deformation and removal mechanisms of monocrystalline 3C-SiC induced by nano cutting process, BB Meng and C Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 23, 1397-1406 (2023). (DOI: 10.1016/j.jmrt.2023.01.091) (abstract)
A discrete-to-continuum model of weakly interacting incommensurate two- dimensional lattices: The hexagonal case, MI Espanol and D Golovaty and JP Wilber, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 173, 105229 (2023). (DOI: 10.1016/j.jmps.2023.105229) (abstract)
Computer Simulation of a Silicene Anode on a Silicone Carbide Substrate, AE Galashev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 17, 113-121 (2023). (DOI: 10.1134/S1990793123010190) (abstract)
Annealing Effects of Multidirectional Oscillatory Shear in Model Glass Formers, VV Krishnan and K Ramola and S Karmakar, PHYSICAL REVIEW APPLIED, 19, 024004 (2023). (DOI: 10.1103/PhysRevApplied.19.024004) (abstract)
Molecular dynamics study of shock-induced deformation phenomena and spallation failure in Ni-based single crystal superalloys, B Chen and YL Li and D Sopu and J Eckert and WP Wu, INTERNATIONAL JOURNAL OF PLASTICITY, 162, 103539 (2023). (DOI: 10.1016/j.ijplas.2023.103539) (abstract)
One-dimensional harmonic chain model of vibration-mode matching in solid-liquid interfacial thermal transport, H Matsubara and D Surblys and T Ohara, PHYSICAL REVIEW E, 107, 024103 (2023). (DOI: 10.1103/PhysRevE.107.024103) (abstract)
Effect of Li element on shocking behavior of Fe-Li alloys, JY Tan and ZY Jian and SF Xiao and XF Li and K Wang and HQ Deng and WJ Zhu and WY Hu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 247, 108165 (2023). (DOI: 10.1016/j.ijmecsci.2023.108165) (abstract)
Formation, Diffusion, and Growth of Gas Bubbles in γ-Uranium with the Excess of Interstitial Atoms: Relation between Molecular Dynamics and Kinetics, EA Lobashev and AS Antropov and VV Stegailov, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 136, 174-184 (2023). (DOI: 10.1134/S1063776123020103) (abstract)
Atomistic nature of amorphous graphite, C Ugwumadu and K Nepal and R Thapa and DA Drabold, PHYSICS AND CHEMISTRY OF GLASSES-EUROPEAN JOURNAL OF GLASS SCIENCE AND TECHNOLOGY PART B, 64, 16-22 (2023). (DOI: 10.13036/17533562.64.1.18) (abstract)
Distinct relaxation mechanism at room temperature in metallic glass, YT Sun and R Zhao and DW Ding and YH Liu and HY Bai and MZ Li and WH Wang, NATURE COMMUNICATIONS, 14, 540 (2023). (DOI: 10.1038/s41467-023-36300-x) (abstract)
Liquid-Liquid Flow at Nanoscale: Slip and Hydrodynamic Boundary Conditions, L Hilaire and B Siboulet and S Charton and JF Dufrêche, LANGMUIR, 39, 2260-2273 (2023). (DOI: 10.1021/acs.langmuir.2c02856) (abstract)
Effects of Chain Length, Stretching, and Molecular Groups on the Thermal Conductivity of Single Crosslinked Epoxy Resin Chains, XC Liu and X Yu and Z Yang and XR Zhuang and H Guo and XL Luo and JY Chen and YZ Liang and Y Chen, JOURNAL OF ELECTRONIC MATERIALS, 52, 2831-2842 (2023). (DOI: 10.1007/s11664-023-10246-8) (abstract)
Shape Fluctuations of Random Polyampholyte and Intrinsically Disordered Protein Sequences, MK Chae and NK Lee and Y Jung and A Johner, MACROMOLECULES (2023). (DOI: 10.1021/acs.macromol.2c02164) (abstract)
Molecular-Dynamics Analysis of the Mechanical Behavior of Plasma-Facing Tungsten, A Weerasinghe and E Martinez and BD Wirth and D Maroudas, ACS APPLIED MATERIALS & INTERFACES (2023). (DOI: 10.1021/acsami.2c20795) (abstract)
Investigation of H2S Diffusion in Transcritical and Supercritical Water: A Molecular Dynamics Simulation Study, BW Zhang and X Zhao and YA Chen and ZW Ge and H Jin, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2023). (DOI: 10.1021/acs.iecr.2c04479) (abstract)
Coacervate Formation of Elastin-like Polypeptides in Explicit Aqueous Solution Using Coarse-Grained Molecular Dynamics Simulations, T Mabuchi and J Kijima and Y Yamashita and E Miura and T Muraoka, MACROMOLECULES, 56, 794-805 (2023). (DOI: 10.1021/acs.macromol.2c02195) (abstract)
Investigation of Guest-Induced Flexibility in Pyrazine Derivative of ALFFIVE MOF via Molecular Simulation, S Peters and E Varathan and RS Pillai, LANGMUIR, 39, 1373-1385 (2023). (DOI: 10.1021/acs.langmuir.2c02027) (abstract)
Effects of 2D filler on rheology of additive manufacturing polymers: Simulation and experiment on polyetherketoneketone-mica composites, PY Gao and SE Muller and J Chun and LR Zhong and ZC Kennedy, POLYMER, 269, 125722 (2023). (DOI: 10.1016/j.polymer.2023.125722) (abstract)
Material removal on silicon towards atomic and close-to-atomic scale by infrared femtosecond laser, HJ An and JS Wang and FZ Fang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 158, 107368 (2023). (DOI: 10.1016/j.mssp.2023.107368) (abstract)
Practical compatibility between self-consistent field theory and dissipative particle dynamics, K Hagita and T Murashima, POLYMER, 269, 125733 (2023). (DOI: 10.1016/j.polymer.2023.125733) (abstract)
Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model, A Landi and M Reisjalali and JD Elliott and M Matta and P Carbone and A Troisi, JOURNAL OF MATERIALS CHEMISTRY C, 11, 8062-8073 (2023). (DOI: 10.1039/d2tc05103f) (abstract)
Evolution of dislocations and grain boundaries during multi-axial forging of tantalum, A Kedharnath and R Kapoor and A Sarkar, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 112, 106120 (2023). (DOI: 10.1016/j.ijrmhm.2023.106120) (abstract)
Glassy Dynamics in Chiral Fluids, VE Debets and H Loewen and LMC Janssen, PHYSICAL REVIEW LETTERS, 130, 058201 (2023). (DOI: 10.1103/PhysRevLett.130.058201) (abstract)
Molecular simulation of the plastic deformation and crack formation in single grit grinding of 4H-SiC single crystal, S Gao and HX Wang and H Huang and RK Kang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 247, 108147 (2023). (DOI: 10.1016/j.ijmecsci.2023.108147) (abstract)
Unveiling the mutual ion-storage mechanism of dual-carbon NaTFSI-WiSE Cells: A molecular dynamics study, RA Mendes and LG Dias and JLFD Silva and LJA Siqueira, CARBON, 205, 383-393 (2023). (DOI: 10.1016/j.carbon.2023.01.017) (abstract)
Universality of moir? physics in collapsed chiral carbon nanotubes, O Arroyo-Gascón and R Fernández-Perea and ES Morell and C Cabrillo and L Chico, CARBON, 205, 394-401 (2023). (DOI: 10.1016/j.carbon.2023.01.052) (abstract)
Achieving exceptional high-temperature resistant Al matrix composites via two-dimensional BN pinning grain rotation, LS Ma and X Zhang and YH Duan and HW Zhang and N Ma and L Zhu and XD Rong and DD Zhao and CN He and NQ Zhao, COMPOSITES PART B-ENGINEERING, 253, 110570 (2023). (DOI: 10.1016/j.compositesb.2023.110570) (abstract)
Mechanism of polishing lutetium oxide single crystals with polyhedral diamond abrasive grains based on molecular dynamics simulation, GY Bi and YZ Li and M Lai and FZ Fang, APPLIED SURFACE SCIENCE, 616, 156549 (2023). (DOI: 10.1016/j.apsusc.2023.156549) (abstract)
Multichannel Flexible Pulse Perception Array for Intelligent Disease Diagnosis System, TZ Liu and GY Gou and FP Gao and P Yao and HY Wu and YS Guo and MH Yin and J Yang and TC Wen and M Zhao and T Li and G Chen and JH Sun and TJ Ma and JQ Cheng and ZM Qi and JM Chen and JB Wang and MD Han and Z Fang and YY Gao and CX Liu and N Xue, ACS NANO, 17, 5673-5685 (2023). (DOI: 10.1021/acsnano.2c11897) (abstract)
Strain rate sensitivity in Zr-based metallic glass: Experiments and molecular dynamics study, HY Wang and X Zhao and B Tian and ZH Han and P Yang and XY Chen and LB Chen and R Wei, JOURNAL OF NON-CRYSTALLINE SOLIDS, 605, 122168 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122168) (abstract)
Evolution of the microstructure and lubrication mechanism of AgTaO3 films at high temperatures: A MD simulation study, JH Jia and LJ Yang and KK Ma and ZQ Wang and TB Ma and M An, TRIBOLOGY INTERNATIONAL, 180, 108282 (2023). (DOI: 10.1016/j.triboint.2023.108282) (abstract)
Effect of twins on scratching behavior of nanotwinned diamond: A molecular dynamics simulation, JY Chen and WX Zhang and K Tong, APPLIED SURFACE SCIENCE, 616, 156545 (2023). (DOI: 10.1016/j.apsusc.2023.156545) (abstract)
Combining Molecular Dynamics and Machine Learning to Analyze Shear Thinning for Alkane and Globular Lubricants in the Low Shear Regime, I Yasuda and Y Kobayashi and K Endo and Y Hayakawa and K Fujiwara and K Yajima and N Arai and K Yasuoka, ACS APPLIED MATERIALS & INTERFACES, 15, 8567-8578 (2023). (DOI: 10.1021/acsami.2c16366) (abstract)
Directional transport and coalescence behavior on Titanium-Tantalum alloy surface: Insights from experiment and molecular dynamics simulation, CH Liu and XJ Zhu and LZ Ye and Z Tong and XM Li, TRIBOLOGY INTERNATIONAL, 180, 108303 (2023). (DOI: 10.1016/j.triboint.2023.108303) (abstract)
Discontinuous segregation patterning across disconnections, CZ Hu and S Berbenni and DL Medlin and R Dingreville, ACTA MATERIALIA, 246, 118724 (2023). (DOI: 10.1016/j.actamat.2023.118724) (abstract)
Microstructure of a heavily irradiated metal exposed to a spectrum of atomic recoils, M Boleininger and DR Mason and AE Sand and SL Dudarev, SCIENTIFIC REPORTS, 13, 1684 (2023). (DOI: 10.1038/s41598-022-27087-w) (abstract)
Enhanced phonon resonance by non-uniform surface nanopillars in Si nanowires, HF Liu and WK Li and ZQ Cao and XY Huang and YX Ni, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 205, 123903 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.123903) (abstract)
Atomic boundary position and steric effects on ion transport and separation through nanoporous graphene membrane, M Mahmud and B Kim, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 37, 875-886 (2023). (DOI: 10.1007/s12206-023-0129-y) (abstract)
The dual role of hydrogen in grain boundary mobility, Y Ding and K Zhao and MC Lin and HY Yu and SB Xiao and JY He and ZL Zhang, JOURNAL OF APPLIED PHYSICS, 133, 045103 (2023). (DOI: 10.1063/5.0132488) (abstract)
A concurrent multiscale method based on smoothed molecular dynamics for large-scale parallel computation at finite temperature, S Wang and LY Zhao and Y Liu, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 406, 115898 (2023). (DOI: 10.1016/j.cma.2023.115898) (abstract)
Learning pair potentials using differentiable simulations, WJ Wang and ZH Wu and JCB Dietschreit and R Gómez-Bombarelli, JOURNAL OF CHEMICAL PHYSICS, 158, 044113 (2023). (DOI: 10.1063/5.0126475) (abstract)
TeraChem protocol buffers (TCPB): Accelerating QM and QM/MM simulations with a client-server model, VWD Cruzeiro and YH Wang and E Pieri and EG Hohenstein and TJ Martinez, JOURNAL OF CHEMICAL PHYSICS, 158, 044801 (2023). (DOI: 10.1063/5.0130886) (abstract)
Differences in solvation thermodynamics of oxygenates at Pt/Al2O3 perimeter versus Pt(111) terrace sites, RAG Carcamo and XH Zhang and A Estejab and JR Zhou and BJ Hare and C Sievers and S Sarupria and RB Getman, ISCIENCE, 26, 105980 (2023). (DOI: 10.1016/j.isci.2023.105980) (abstract)
Nonequilibrium Thermodynamics of DNA Nanopore Unzipping, A Suma and V Carnevale and C Micheletti, PHYSICAL REVIEW LETTERS, 130, 048101 (2023). (DOI: 10.1103/PhysRevLett.130.048101) (abstract)
The impact of secondary channels on the wetting properties of interconnected hydrophobic nanopores, G Paulo and A Gubbiotti and Y Grosu and S Meloni and A Giacomello, COMMUNICATIONS PHYSICS, 6, 21 (2023). (DOI: 10.1038/s42005-023-01140-0) (abstract)
Understanding Interfacial Block Copolymer Structure and Dynamics, M Goswami and OO Iyiola and W Lu and KL Hong and P Zolnierczuk and LR Stingaciu and WT Heller and O Taleb and BG Sumpter and DT Hallinan, MACROMOLECULES, 56, 762-771 (2023). (DOI: 10.1021/acs.macromol.2c01814) (abstract)
Structural features, thermal stability and catalytic implication of Fe- Ni nanoparticles, YS Xu and G Wang and JX Shen and P Qian and YJ Su, JOURNAL OF SOLID STATE CHEMISTRY, 320, 123863 (2023). (DOI: 10.1016/j.jssc.2023.123863) (abstract)
Mechanochemical reclaiming and thermoplastic re-processing of waste Acrylonitrile-butadiene rubber (NBR)/poly (Vinyl Chloride) (PVC) insulation materials, SX Lai and CF Cheng and B Yuan and Y Liao and XR Su and SB Bai, WASTE MANAGEMENT, 158, 153-163 (2023). (DOI: 10.1016/j.wasman.2023.01.019) (abstract)
Modeling of minimal systems based on ATP-Zn coordination for chemically fueled self-assembly, E Rossi and A Ferrarini and M Sulpizi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 6102-6111 (2023). (DOI: 10.1039/d2cp05516c) (abstract)
Response of Sulfonated Polystyrene Melts to Nonlinear Elongation Flows, SS Mohottalalage and C Kosgallana and S Meedin and TC O'Connor and GS Grest and D Perahia, MACROMOLECULES (2023). (DOI: 10.1021/acs.macromol.2c02326) (abstract)
An artificial sodium-selective subnanochannel, J Lu and GP Jiang and HC Zhang and BB Qian and HJ Zhu and QF Gu and Y Yan and JZ Liu and BD Freeman and L Jiang and HT Wang, SCIENCE ADVANCES, 9, eabq1369 (2023). (DOI: 10.1126/sciadv.abq1369) (abstract)
High entropy liquid electrolytes for lithium batteries, QD Wang and CL Zhao and JL Wang and ZP Yao and SW Wang and SGH Kumar and S Ganapathy and S Eustace and XD Bai and BH Li and M Wagemaker, NATURE COMMUNICATIONS, 14, 440 (2023). (DOI: 10.1038/s41467-023-36075-1) (abstract)
Origin of dynamical heterogeneities in borosilicate glass-forming systems, DQ Yin and KH Lee and CJ Wilkinson and YJ Yang and K Doss and JC Mauro, JOURNAL OF NON-CRYSTALLINE SOLIDS, 605, 122138 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122138) (abstract)
Liquefaction characteristics in triaxial tests under various gravity environments-DEM analyses, M Otsubo and S Chitravel and R Kuwano and H Kyokawa and J Koseki, COMPUTERS AND GEOTECHNICS, 156, 105245 (2023). (DOI: 10.1016/j.compgeo.2023.105245) (abstract)
Round robin test on angle of repose: DEM simulation results collected from 16 groups around the world, H Saomoto and N Kikkawa and S Moriguchi and Y Nakata and M Otsubo and V Angelidakis and YP Cheng and K Chew and G Chiaro and J Duriez and S Duverger and JI González and MJ Jiang and Y Karasaki and A Kono and XT Li and ZY Lin and A Liu and S Nadimi and H Nakase and D Nishiura and U Rashique and H Shimizu and K Tsuji and T Watanabe and XM Xu and M Zeghal, SOILS AND FOUNDATIONS, 63, 101272 (2023). (DOI: 10.1016/j.sandf.2023.101272) (abstract)
Effects of Missing Linker Defects on the Elastic Properties and Mechanical Stability of the Metal-Organic Framework HKUST-1, B Wang and PH Ying and J Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 2533-2543 (2023). (DOI: 10.1021/acs.jpcc.2c06954) (abstract)
Impact of granular inclusions on the phase behavior of colloidal gels, YK Li and JR Royer and J Sun and C Ness, SOFT MATTER, 19, 1342-1347 (2023). (DOI: 10.1039/d2sm01648f) (abstract)
Effect of the Graphitization Mechanism on the Friction and Wear Behavior of DLC Films Based on Molecular Dynamics Simulations, XH Zhu and XW Wang and YH Liu and YY Luo and Y Liu and H Zhang and X Zhao, LANGMUIR (2023). (DOI: 10.1021/acs.langmuir.2c02925) (abstract)
Structural evolution and mechanical stabilities of head-to-side nanowelding of Cu-Ag bimetallic nanowires via atomistic simulations, RR Fang and ZT Li and LJ Guo and H Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 6424-6435 (2023). (DOI: 10.1039/d2cp04965a) (abstract)
Anisotropy and Hybrid Heterosurface-Modulated Two-Dimensional Hydrogen Bond Network of Water, A Priyadarsini and BS Mallik, JOURNAL OF PHYSICAL CHEMISTRY C, 2544-2557 (2023). (DOI: 10.1021/acs.jpcc.2c07098) (abstract)
Polishing process of 4H-SiC under different pressures in a water environment, YQ Zhou and YH Huang and JM Li and WS Lv and FL Zhu, DIAMOND AND RELATED MATERIALS, 133, 109710 (2023). (DOI: 10.1016/j.diamond.2023.109710) (abstract)
Multiwall Carbon Nanotubes for Solid Lubrication of Highly Loaded Contacts, T MacLucas and A Klemenz and P Grünewald and V Presser and L Mayrhofer and G Moras and S Suarez and M Dienwiebel and F Mücklich and M Moseler, ACS APPLIED NANO MATERIALS (2023). (DOI: 10.1021/acsanm.2c04729) (abstract)
Impacts of iron rust particle and weak alkalinity on surfactant micelle structure and drag reduction ability, N Xu and ZL Liu and F Liu and W Hong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 6002-6008 (2023). (DOI: 10.1039/d2cp05116h) (abstract)
How Does Electronic Polarizability or Scaled-Charge Affect the Interfacial Properties of Room Temperature Ionic Liquids?, SJ Chen and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 1264-1275 (2023). (DOI: 10.1021/acs.jpcb.2c07981) (abstract)
Machine learning interatomic potentials for aluminium: application to solidification phenomena, N Jakse and J Sandberg and LF Granz and A Saliou and P Jarry and E Devijver and T Voigtmann and J Horbach and A Meyer, JOURNAL OF PHYSICS-CONDENSED MATTER, 35, 035402 (2023). (DOI: 10.1088/1361-648X/ac9d7d) (abstract)
A coarse-grained molecular dynamics investigation of the role of mineral arrangement on the mechanical properties of mineralized collagen fibrils, M Tavakol and TJ Vaughan, JOURNAL OF THE ROYAL SOCIETY INTERFACE, 20, 20220803 (2023). (DOI: 10.1098/rsif.2022.0803) (abstract)
Scalable computational kernels for mortar finite element methods, M Mayr and A Popp, ENGINEERING WITH COMPUTERS, 39, 3691-3720 (2023). (DOI: 10.1007/s00366-022-01779-3) (abstract)
Structure and Behavior of Oxide-Coated Aluminum in Contact with Acidic and Alkaline Aqueous Solutions- A Reactive Molecular Dynamics Simulation Study, ME Trybula and A Zydek and PA Korzhavyi and J Wojewoda-Budka, JOURNAL OF PHYSICAL CHEMISTRY C (2023). (DOI: 10.1021/acs.jpcc.2c06617) (abstract)
Molecular Dynamics Simulation Study of Organic Solvents Confined in PIM-1 and P84 Polyimide Membranes, ML Ouinten and A Szymczyk and A Ghoufi, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 1237-1243 (2023). (DOI: 10.1021/acs.jpcb.2c05796) (abstract)
Molecular Dynamics and Experimental Study of the Effect of CeF3 and NdF3 Additives on the Physical Properties of FLiNaK, AY Galashev and OR Rakhmanova and KA Abramova and KP Katin and MM Maslov and OY Tkacheva and AV Rudenko and AA Kataev and YP Zaikov, JOURNAL OF PHYSICAL CHEMISTRY B (2023). (DOI: 10.1021/acs.jpcb.2c06915) (abstract)
Dynamic structure factor and excitation spectrum of the one-component plasma: The case of weak to moderate magnetization, H Kählert and M Bonitz, CONTRIBUTIONS TO PLASMA PHYSICS, 63 (2023). (DOI: 10.1002/ctpp.202200185) (abstract)
Dependence on the thermodynamic state of self-diffusion of pseudo-hard- sphere and Lennard-Jones potentials, L Marchioni and MA Di Muro and M Hoyuelos, PHYSICAL REVIEW E, 107, 014134 (2023). (DOI: 10.1103/PhysRevE.107.014134) (abstract)
Voronoi tessellation-based algorithm for determining rigorously defined classical and generalized geometric pore size distributions, S Agrawal and S Galmarini and M Kröger, PHYSICAL REVIEW E, 107, 015307 (2023). (DOI: 10.1103/PhysRevE.107.015307) (abstract)
Effect of cosmic rays irradiation on the phase change characteristics of an on-orbit fixed point, YR Chen and CJ Xia and J Song and RH Sima and JJ Zhou and Y Liu and XF Tian and QX Zhang and XP Hao, EUROPEAN PHYSICAL JOURNAL C, 83, 74 (2023). (DOI: 10.1140/epjc/s10052-023-11201-x) (abstract)
Disordered interfaces of alkaline aluminate salt hydrates provide glimpses of Al3+ coordination changes, TR Graham and M Pouvreau and R Gorniak and HW Wang and ET Nienhuis and QRS Miller and J Liu and MP Prange and GK Schenter and CI Pearce and KM Rosso and AE Clark, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 637, 326-339 (2023). (DOI: 10.1016/j.jcis.2023.01.003) (abstract)
Nanocutting mechanisms of Cu50Zr50 amorphous alloy: A molecular dynamics simulation, XJ Kong and WW Wang and MH Wang and N Hou, JOURNAL OF NON-CRYSTALLINE SOLIDS, 605, 122161 (2023). (DOI: 10.1016/j.jnoncrysol.2023.122161) (abstract)
Processes at lithium-hydride/deuteride surfaces upon low energy impact of H/D, PS Krstic and ET Ostrowski and S Dwivedi and A Maan and S Abe and AC van Duin and BE Koel, FRONTIERS IN PHYSICS, 11, 1105194 (2023). (DOI: 10.3389/fphy.2023.1105194) (abstract)
The coexistence region in the Van der Waals fluid and the liquid-liquid phase transitions, DQH Pham and M Chwastyk and M Cieplak, FRONTIERS IN CHEMISTRY, 10, 1106599 (2023). (DOI: 10.3389/fchem.2022.1106599) (abstract)
Thermodynamic origins of two-component multiphase condensates of proteins, PY Chew and JA Joseph and R Collepardo-Guevara and A Reinhardt, CHEMICAL SCIENCE, 14, 1820-1836 (2023). (DOI: 10.1039/d2sc05873a) (abstract)
The Physical Foundations of 3D-Printing Technology. Molecular Dynamics Simulation, SY Korostelev and EE Slyadnikov and IY Turchanovsky, RUSSIAN PHYSICS JOURNAL (2023). (DOI: 10.1007/s11182-023-02764-z) (abstract)
The interactions between dislocations and displacement cascades in FeCoCrNi concentrated solid-solution alloy and pure Ni, ZW Chen and R Wang and Y Shu and YP Lin and ZX Liu and HQ Deng and WY Hu and TF Yang, JOURNAL OF NUCLEAR MATERIALS, 576, 154286 (2023). (DOI: 10.1016/j.jnucmat.2023.154286) (abstract)
Suppressing phase disproportionation in quasi-2D perovskite light- emitting diodes, K Wang and ZY Lin and ZH Zhang and LR Jin and K Ma and AH Coffey and HR Atapattu and Y Gao and JY Park and ZT Wei and BP Finkenauer and CH Zhu and XE Meng and SN Chowdhury and ZY Chen and T Terlier and TH Do and Y Yao and KR Graham and A Boltasseva and TF Guo and LB Huang and HW Gao and BM Savoie and LT Dou, NATURE COMMUNICATIONS, 14, 397 (2023). (DOI: 10.1038/s41467-023-36118-7) (abstract)
Water filling in carbon nanotubes with different wettability and implications on nanotube/water heat transfer via atomistic simulations, A Casto and FM Bellussi and M Diego and N Del Fatti and F Banfi and P Maioli and M Fasano, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 205, 123868 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2023.123868) (abstract)
Defect and strain engineered MoS2/graphene catalyst for an enhanced hydrogen evolution reaction, ZY Yang and J Zhu and XL Xu and L Wang and GB Zhou and Z Yang and YF Zhang, RSC ADVANCES, 13, 4056-4064 (2023). (DOI: 10.1039/d2ra07363c) (abstract)
Rational Design of Covalent Organic Frameworks as Gas Diffusion Layers for Multi-atmosphere Lithium-Air Batteries, X Li and K Zhang and Z Li and YG Yan and YJ Yuan and L Ma and KY Xie and KP Loh, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2023). (DOI: 10.1002/anie.202217869) (abstract)
Nanoscale investigation of surface wettability distribution on bubble nucleation with variable temperature boundary condition, ZR Li and Z Cui and W Shao and Q Cao and L Cheng, NUMERICAL HEAT TRANSFER PART B-FUNDAMENTALS, 83, 433-444 (2023). (DOI: 10.1080/10407790.2023.2171926) (abstract)
Connecting Vibrational Spectroscopy to Atomic Structure via Supervised Manifold Learning: Beyond Peak Analysis, R Dingreville and D Vizoso and G Subhash and K Rajan, CHEMISTRY OF MATERIALS (2023). (DOI: 10.1021/acs.chemmater.2c03207) (abstract)
An atomistic study of fundamental bulk and defect properties in α-uranium, YH Wang and B Beeler and A Jokisaari, JOURNAL OF NUCLEAR MATERIALS, 576, 154289 (2023). (DOI: 10.1016/j.jnucmat.2023.154289) (abstract)
Learning Conductance: Gaussian Process Regression for Molecular Electronics, M Deffner and MP Weise and HT Zhang and M Mücke and J Proppe and I Franco and C Herrmann, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 992-1002 (2023). (DOI: 10.1021/acs.jctc.2c00648) (abstract)
Molecular Simulation Study of Montmorillonite in Contact with Ethanol, RH Cui and AKN Nair and YF Yang and SY Sun, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2023). (DOI: 10.1021/acs.iecr.2c03903) (abstract)
Molecular dynamics simulations of radiation response of LiAlO2 and LiAl5O8, A Roy and DJ Senor and AM Casella and R Devanathan, JOURNAL OF NUCLEAR MATERIALS, 576, 154280 (2023). (DOI: 10.1016/j.jnucmat.2023.154280) (abstract)
Atomic simulation study on the effect of Y atom and grain boundary on tensile deformation in polycrystalline magnesium alloy, WW Mei and QA Li and XY Chen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 23, 931-942 (2023). (DOI: 10.1016/j.jmrt.2023.01.059) (abstract)
Segregation of solute elements and strengthening effects of CoCrNiCux medium-entropy alloys: A combined experimental and simulation study, ZM Pan and H Luo and Y Wei and HX Cheng and XF Wang and QC Zhao and XG Li, JOURNAL OF ALLOYS AND COMPOUNDS, 941, 169015 (2023). (DOI: 10.1016/j.jallcom.2023.169015) (abstract)
Critical comparison of general-purpose collective variables for crystal nucleation, J Lam and F Pietrucci, PHYSICAL REVIEW E, 107, L012601 (2023). (DOI: 10.1103/PhysRevE.107.L012601) (abstract)
A computational package for measuring Topological Entanglement in Polymers, Proteins and Periodic systems (TEPPP), T Herschberg and K Pifer and E Panagiotou, COMPUTER PHYSICS COMMUNICATIONS, 286, 108639 (2023). (DOI: 10.1016/j.cpc.2022.108639) (abstract)
Machine learning assisted investigation of the barocaloric performance in ammonium iodide, X Xu and FB Li and C Niu and M Li and H Wang, APPLIED PHYSICS LETTERS, 122, 043901 (2023). (DOI: 10.1063/5.0131696) (abstract)
Collective Variables for Conformational Polymorphism in Molecular Crystals, O Elishav and R Podgaetsky and O Meikler and B Hirshberg, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 971-976 (2023). (DOI: 10.1021/acs.jpclett.2c03491) (abstract)
Optimal grain size distribution in gradient nano-grained nickel, S Zhou and ZY Hou and NA Liu and Y Niu and C Li and Z Wang and JG Wang and L Gao and KJ Dong, VACUUM, 210, 111854 (2023). (DOI: 10.1016/j.vacuum.2023.111854) (abstract)
Limitations of meta-atom potential for analyzing dislocation core structure in TWIP steel, SSR Pulagam and A Dutta, MECHANICS OF MATERIALS, 178, 104563 (2023). (DOI: 10.1016/j.mechmat.2023.104563) (abstract)
Fracture universality in amorphous nanowires, K Zhao and YJ Wang and PH Cao, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 173, 105210 (2023). (DOI: 10.1016/j.jmps.2023.105210) (abstract)
Adsorption of water and organic solvents on the calcite 1014 surface: Implications for marble conservation treatments, AE Papasergio and G Ugolotti and E Sassoni and M Lessio, APPLIED SURFACE SCIENCE, 616, 156438 (2023). (DOI: 10.1016/j.apsusc.2023.156438) (abstract)
Influencing Molecular Dynamics Simulations of Ion-Exchange Membranes by Considering Comonomer Propagation, TG Mason and BD Freeman and EI Izgorodina, MACROMOLECULES, 56, 1263-1277 (2023). (DOI: 10.1021/acs.macromol.2c01743) (abstract)
From Molecular to Multiasperity Contacts How Roughness Bridges the Friction Scale Gap, L Frérot and A Crespo and JA El-Awady and MO Robbins and J Cayer-Barrioz and D Mazuyer, ACS NANO (2023). (DOI: 10.1021/acsnano.2c08435) (abstract)
Influence of Cluster Sources on the Growth Mechanisms and Chemical Composition of Bimetallic Nanoparticles, M Moreira and LC Felix and E Cottancin and M Pellarin and D Ugarte and M Hillenkamp and DS Galvao and V Rodrigues, JOURNAL OF PHYSICAL CHEMISTRY C (2023). (DOI: 10.1021/acs.jpcc.2c08044) (abstract)
Accessing the thermal conductivities of Sb2Te3 and Bi2Te3/Sb2Te3 superlattices by molecular dynamics simulations with a deep neural network potential, P Zhang and M Qin and ZH Zhang and D Jin and Y Liu and ZY Wang and ZH Lu and J Shi and R Xiong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 6164-6174 (2023). (DOI: 10.1039/d2cp05590b) (abstract)
Thermal capillary waves on bounded nanoscale thin films, JB Liu and CX Zhao and DA Lockerby and JE Sprittles, PHYSICAL REVIEW E, 107, 015105 (2023). (DOI: 10.1103/PhysRevE.107.015105) (abstract)
Atomic investigation on optimal interfacial bonding for enhanced fracture properties in polymer nanocomposites, BR Abhiram and D Ghosh, ENGINEERING FRACTURE MECHANICS, 281, 109078 (2023). (DOI: 10.1016/j.engfracmech.2023.109078) (abstract)
Theoretical study on enhancement of heat transfer of nanofluids with functionalized graphene flakes in confined nanopipe system, EM Go and E Shin and C Son and J Lee and J Cha and SK Kwak, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 119, 395-403 (2023). (DOI: 10.1016/j.jiec.2022.11.062) (abstract)
Atomistic insights into sluggish crystal growth in an undercooled CoNiCrFe multi-principal element alloy, DX Cui and JB Zhang and X Li and Z Liang and X Zhang and Y Yang and HF Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 941, 168881 (2023). (DOI: 10.1016/j.jallcom.2023.168881) (abstract)
Angular momentum conservation in spin-lattice dynamics simulations, JR Cooke and JR Lukes, PHYSICAL REVIEW B, 107, 024419 (2023). (DOI: 10.1103/PhysRevB.107.024419) (abstract)
Photosensitive ion channels in layered MXene membranes modified with plasmonic gold nanostars and cellulose nanofibers, J Yeom and A Choe and J Lee and J Kim and J Kim and SH Oh and C Park and S Na and YE Shin and Y Lee and YG Ro and SK Kwak and HYHY Ko, NATURE COMMUNICATIONS, 14, 359 (2023). (DOI: 10.1038/s41467-023-36039-5) (abstract)
Atomistic understanding towards twin boundary on the effect of crack propagation in FeNiCrCoCu high-entropy alloy and Ni, Z Zhang and TH Gao and LX Li and Y Gao and YT Liu and Q Chen and Q Xie and QQ Xiao, MATERIALS TODAY COMMUNICATIONS, 34, 105414 (2023). (DOI: 10.1016/j.mtcomm.2023.105414) (abstract)
Tensile and compressive mechanical properties of nanocrystalline calcite with grain size effect, CC Luo and XH Yang and J Li, JOURNAL OF MECHANICS, 39, 442-450 (2023). (DOI: 10.1093/jom/ufad033) (abstract)
Self-assembly for preparing nanotubes from monolayer graphyne ribbons on a carbon nanotube, B Song and K Cai and J Shi and QH Qin, NANOTECHNOLOGY, 34, 045602 (2023). (DOI: 10.1088/1361-6528/ac9d45) (abstract)
Room-temperature nanojoining of silver nanowires by graphene oxide for highly conductive flexible transparent electrodes, S Ding and SC Zhang and T Yin and H Zhang and CX Wang and Y Wang and QK Li and N Zhou and FY Su and Z Jiang and D Tan and RS Yang, NANOTECHNOLOGY, 34, 045201 (2023). (DOI: 10.1088/1361-6528/ac9c09) (abstract)
Effects of Iron Addition on the Collision of Polycyclic Aromatic Hydrocarbon Clusters: A Molecular Dynamics Study, YX Zhou and DY Hou and XQ You, JOURNAL OF PHYSICAL CHEMISTRY A (2023). (DOI: 10.1021/acs.jpca.2c06666) (abstract)
Atomic-scale insight into interaction mechanism between screw dislocation and HCP phase in high-entropy alloy, RN Li and HY Song and MX Xiao and MR An, JOURNAL OF APPLIED PHYSICS, 133, 034302 (2023). (DOI: 10.1063/5.0130784) (abstract)
Finding the bulk viscosity of air from Rayleigh-Brillouin light scattering spectra, D Bruno and A Frezzotti and SH Jamali and W van de Water, JOURNAL OF CHEMICAL PHYSICS, 158, 031101 (2023). (DOI: 10.1063/5.0136837) (abstract)
Energy localization efficiency in 1,3,5-trinitro-2,4,6-triaminobenzene pore collapse mechanisms, BW Hamilton and TC Germann, JOURNAL OF APPLIED PHYSICS, 133, 035901 (2023). (DOI: 10.1063/5.0133983) (abstract)
Characterization of Plastic Deformation in CuZr Metallic Glasses Subjected to the Rolling Process, R Sivaraman and FMA Altalbawy and AMH Wais and HA Lafta and S Hashemi, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 2023, 5963742 (2023). (DOI: 10.1155/2023/5963742) (abstract)
Desalination behavior of composite membrane with petal shaped pore- formed by superimposition of covalent organic framework with large aperture difference, MJ Guan and DF Yang and Q Li and HT Zhang and JA Xu and MM Cai and WK Lin and SQ Ma and QZ Liu, APPLIED SURFACE SCIENCE, 616, 156441 (2023). (DOI: 10.1016/j.apsusc.2023.156441) (abstract)
A study on prenucleation and heterogeneous nucleation in liquid Pb on solid Al using molecular dynamics simulations, H Men and Z Fan, JOURNAL OF CHEMICAL PHYSICS, 158, 034506 (2023). (DOI: 10.1063/5.0134154) (abstract)
Does twist angle affect the properties of water confined inside twisted bilayer graphene?, J Majumdar and S Dasgupta and S Mandal and M Moid and M Jain and PK Maiti, JOURNAL OF CHEMICAL PHYSICS, 158, 034501 (2023). (DOI: 10.1063/5.0139256) (abstract)
Understanding dynamics in coarse-grained models. I. Universal excess entropy scaling relationship, JHY Jin and KS Schweizer and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 158, 034103 (2023). (DOI: 10.1063/5.0116299) (abstract)
Can graphene improve the thermal conductivity of copper nanofluids?, GJ Olguin-Orellana and GJ Soldano and J Alzate-Morales and MB Camarada and MM Mariscal, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 5489-5500 (2023). (DOI: 10.1039/d3cp00064h) (abstract)
Quantitative analysis of grinding performance of cubic silicon carbide surface texture lubricated with water film, ZZ Ou and WL Wu and HF Dai, TRIBOLOGY INTERNATIONAL, 180, 108267 (2023). (DOI: 10.1016/j.triboint.2023.108267) (abstract)
Enabling All-Solid-State Li Metal Batteries Operated at 30 °C by Molecular Regulation of Polymer Electrolyte, Y Wei and TH Liu and WJ Zhou and H Cheng and XT Liu and J Kong and Y Shen and HH Xu and YH Huang, ADVANCED ENERGY MATERIALS, 13 (2023). (DOI: 10.1002/aenm.202203547) (abstract)
Experimental and Computational Study of Microstructure of Al2FeCoNiCu High-Entropy Alloy, MB Kivy and AK Mahata and R Thompson and J Palominos and M Kestenbaum and L Hunter, JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 44, 76-85 (2023). (DOI: 10.1007/s11669-023-01024-4) (abstract)
Molecular Mechanics of Disordered Solids, F Bamer and F Ebrahem and B Markert and B Stamm, ARCHIVES OF COMPUTATIONAL METHODS IN ENGINEERING, 30, 2105-2180 (2023). (DOI: 10.1007/s11831-022-09861-1) (abstract)
Effect of Varying Stiffness and Functionalization on the Interfacial Failure Behavior of Isotactic Polypropylene on Hydroxylated γ-Al2O3 by MD Simulation, Y Suganum and JA Elliott, ACS APPLIED MATERIALS & INTERFACES (2023). (DOI: 10.1021/acsami.2c19593) (abstract)
Tunable local piezopotential properties of zinc oxide nanowires grown by remote epitaxy, J Zhang and JL Zhou, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 157, 107345 (2023). (DOI: 10.1016/j.mssp.2023.107345) (abstract)
Insight into pyrolysis behavior of silicone-phenolic hybrid aerogel through thermal kinetic analysis and ReaxFF MD simulations, J Xiao and HQ Zhang and X Gao and HY Wang and GD Fang and B Wang and CQ Hong and SH Meng, CHEMICAL ENGINEERING JOURNAL, 458, 141480 (2023). (DOI: 10.1016/j.cej.2023.141480) (abstract)
Local Molecular Field Theory for Coulomb Interactions in Aqueous Solutions, A Gao and RC Remsing and JD Weeks, JOURNAL OF PHYSICAL CHEMISTRY B (2023). (DOI: 10.1021/acs.jpcb.2c06988) (abstract)
High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity, M Islamov and H Babaei and R Anderson and KB Sezginel and JR Long and AJH McGaughey and DA Gomez-Gualdron and CE Wilmer, NPJ COMPUTATIONAL MATERIALS, 9, 11 (2023). (DOI: 10.1038/s41524-022-00961-x) (abstract)
Molecular dynamics simulation of the mechanical characteristics of brick structure reinforced with graphene nanosheet, GF Cao and M Rabiei and HM Al-Tamimi and N Nasajpour-Esfahani and R Sabetvand and A Shamshiri and M Hekmatifar and D Toghraie and SK Hadrawi, SOLID STATE COMMUNICATIONS, 361, 115078 (2023). (DOI: 10.1016/j.ssc.2023.115078) (abstract)
Recent advances on graphyne and its family members as membrane materials for water purification and desalination, KH Lasisi and OK Abass and KS Zhang and TF Ajibade and FO Ajibade and JO Ojediran and ES Okonofua and JR Adewumi and PD Ibikunle, FRONTIERS IN CHEMISTRY, 11, 1125625 (2023). (DOI: 10.3389/fchem.2023.1125625) (abstract)
Surface morphology and carbon structure effects on sputtering: Bridging scales between molecular dynamics simulations and experiments, H Tran and HB Chew, CARBON, 205, 180-193 (2023). (DOI: 10.1016/j.carbon.2023.01.015) (abstract)
The role of surface topography in the self-assembly of polymeric surfactants, M Liu and JD Farrell and XR Zhang and J Dobnikar and S Angioletti-Uberti, SOFT MATTER, 19, 1709-1719 (2023). (DOI: 10.1039/d2sm01540d) (abstract)
Molecular Dynamics Study of the Beryllium Interaction with C-S-H Phases, I Androniuk and N Çevirim-Papaioannou and M Altmaier and X Gaona, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 1798-1807 (2023). (DOI: 10.1021/acs.jpcc.2c07030) (abstract)
Effects of Li content on stability, electronic and Li-ion diffusion properties of Li3xLa(2/3)-x?(1/3)-2xTiO3 surface br, H Biao and S Bao- Zhen and W Jing-Xuan and S Jing and X Bo, ACTA PHYSICA SINICA, 72, 028201 (2023). (DOI: 10.7498/aps.72.20221808) (abstract)
Atomic-Scale Study on the Interaction Mechanism between Cracking and Typical Grain Boundaries in 15-5 PH Stainless Steel, B Li and CH Jin and GQ Li and JH Zhao and JS Chen and LF Ma and RDK Misra, STEEL RESEARCH INTERNATIONAL, 94 (2023). (DOI: 10.1002/srin.202200509) (abstract)
Crumpled Kirigami, WMA Jayawardana and YC Liao and ZF Li and WJ Xia and AB Croll, SOFT MATTER, 19, 1081-1091 (2023). (DOI: 10.1039/d2sm01584f) (abstract)
Strengthening Fe50+xMn25Cr15Ni10-x medium-entropy alloys by Ni/Fe replacement: Experiments and molecular dynamics study, HY Wang and KS Zhang and LB Chen and QY Gao and X Zhao and C Chen and ZH Han and R Wei, INTERMETALLICS, 155, 107833 (2023). (DOI: 10.1016/j.intermet.2023.107833) (abstract)
On the Origin of Interfacial Resistance in Ideal Nanomaterials, SK Bhatia and RC Dutta, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 2035-2044 (2023). (DOI: 10.1021/acs.jpcc.2c07828) (abstract)
Penetration of Cell Surface Glycocalyx by Enveloped Viruses Is Aided by Weak Multivalent Adhesive Interaction, XY Cui and XF Zhang and A Jagota, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 486-494 (2023). (DOI: 10.1021/acs.jpcb.2c06662) (abstract)
Operability timescale of defect-engineered graphene, N Melchioni and L Bellucci and A Tredicucci and F Bianco, SURFACES AND INTERFACES, 37, 102662 (2023). (DOI: 10.1016/j.surfin.2023.102662) (abstract)
Probing Temperature Responsivity of Microgels and Its Interplay with a Solid Surface by Super-Resolution Microscopy and Numerical Simulations, X Shaulli and R Rivas-Barbosa and MJ Bergman and C Zhang and N Gnan and F Scheffold and E Zaccarelli, ACS NANO (2023). (DOI: 10.1021/acsnano.2c07569) (abstract)
Diffusion in undoped and Cr-doped amorphous UO 2, MW Owen and MWD Cooper and MJD Rushton and A Claisse and WE Lee and SC Middleburgh, JOURNAL OF NUCLEAR MATERIALS, 576, 154270 (2023). (DOI: 10.1016/j.jnucmat.2023.154270) (abstract)
Microscopic insights into synergism effect of different hydrate inhibitors on methane hydrate formation: Experiments and molecular dynamics simulations, B Liao and JT Wang and JS Sun and KH Lv and L Liu and Q Wang and R Wang and XD Lv and YD Wang and ZX Chen, FUEL, 340, 127488 (2023). (DOI: 10.1016/j.fuel.2023.127488) (abstract)
Femtosecond laser surface modification of 4H-SiC improves machinability, YH Huang and YQ Zhou and JM Li and FL Zhu, APPLIED SURFACE SCIENCE, 615, 156436 (2023). (DOI: 10.1016/j.apsusc.2023.156436) (abstract)
Low-Density Multilayer Graphdiyne Film with Excellent Energy Dissipation Capability under Micro-Ballistic Impact, KL Xiao and WY Jin and HB Liu and CG Huang and YL Li and XQ Wu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202212361) (abstract)
The buckling-condensation mechanism driving gas vesicle collapse, TY Zhao and M Dunbar and S Keten and NA Patankar, SOFT MATTER, 19, 1174-1185 (2023). (DOI: 10.1039/d2sm00493c) (abstract)
Design and Screening of Metal-Organic Frameworks for Ethane/Ethylene Separation, SH Han and J Kim, ACS OMEGA (2023). (DOI: 10.1021/acsomega.2c07517) (abstract)
Effects of size ratio on particle packing in binary glasses, HJ Zhang and CJ Luo and ZY Zheng and YL Han, ACTA MATERIALIA, 246, 118700 (2023). (DOI: 10.1016/j.actamat.2023.118700) (abstract)
Effect of surface termination on the balance between friction and failure of Ti3C2Tx MXenes, QP Yang and SJ Eder and A Martini and PG Grützmacher, NPJ MATERIALS DEGRADATION, 7, 6 (2023). (DOI: 10.1038/s41529-023-00326-9) (abstract)
A theoretical approach on estimating temperature-dependent optical properties of two typical molten alkali chloride salts (KCl and NaCl), ZH Ruan and YL Zhu and Y Yuan and HP Tan, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 187, 108153 (2023). (DOI: 10.1016/j.ijthermalsci.2023.108153) (abstract)
Methods for Calculating the Lattice Thermal Conductivity of Metals at High and Low Temperatures, EI Salamatov and EB Dolgusheva, PHYSICS OF THE SOLID STATE (2023). (DOI: 10.1134/S1063783422090074) (abstract)
Molecular dynamics simulations of active entangled polymers reptating a mesh, AR Tejedor and R Carracedo and J Ramírez, POLYMER, 268, 125677 (2023). (DOI: 10.1016/j.polymer.2023.125677) (abstract)
Analysis of the effect of temperature and density on polyetherimide pyrolysis toward carbon molecular sieve membrane formation, AM Christmann and AR Muniz, CARBON, 205, 97-111 (2023). (DOI: 10.1016/j.carbon.2023.01.016) (abstract)
AlN/diamond interface nanoengineering for reducing thermal boundary resistance by molecular dynamics simulations, ZJ Qi and W Shen and R Li and X Sun and LJ Li and QJ Wang and G Wu and K Liang, APPLIED SURFACE SCIENCE, 615, 156419 (2023). (DOI: 10.1016/j.apsusc.2023.156419) (abstract)
Cooperative passivation of perovskite solar cells by alkyldimethylammonium halide amphiphiles, EA Alharbi and A Krishna and N Lempesis and M Dankl and I Mosquera-Lois and MA Hope and TP Baumeler and G Kakavelakis and A Mishra and FT Eickemeyer and O Ouellette and T Chawanpunyawat and A Hagfeldt and SM Zakeeruddin and L Emsley and L Pfeifer and U Roethlisberger and M Grätzel, JOULE, 7, 183-200 (2023). (DOI: 10.1016/j.joule.2022.11.013) (abstract)
Construction of angstrom-scale ion channels with versatile pore configurations and sizes by metal-organic frameworks, XY Li and GP Jiang and MP Jian and C Zhao and J Hou and AW Thornton and XY Zhang and JZ Liu and BD Freeman and HT Wang and L Jiang and HC Zhang, NATURE COMMUNICATIONS, 14, 286 (2023). (DOI: 10.1038/s41467-023-35970-x) (abstract)
Fibrin fiber deformation mechanisms: insights from phenomenological modeling to molecular details, N Filla and YP Zhao and XQ Wang, BIOMECHANICS AND MODELING IN MECHANOBIOLOGY, 22, 851-869 (2023). (DOI: 10.1007/s10237-022-01685-z) (abstract)
Steps of actin filament branch formation by Arp2/3 complex investigated with coarse-grained molecular dynamics, ST Zhang and D Vavylonis, FRONTIERS IN CELL AND DEVELOPMENTAL BIOLOGY, 11, 1071977 (2023). (DOI: 10.3389/fcell.2023.1071977) (abstract)
A polymer chain with dipolar active forces in connection to spatial organization of chromatin, S Chaki and L Theeyancheri and R Chakrabarti, SOFT MATTER, 19, 1348-1355 (2023). (DOI: 10.1039/d2sm01170k) (abstract)
Accurate estimation of dynamical quantities for nonequilibrium nanoscale systems, Z Xu and H Li and M Ma, PHYSICAL REVIEW E, 107, 014124 (2023). (DOI: 10.1103/PhysRevE.107.014124) (abstract)
The interfacial stability of single crystal superalloy affected by the phase structure of the Ni-Al coating, J Wen and JY Sun and BX Du and Y Chen and X Yan, SCRIPTA MATERIALIA, 227, 115297 (2023). (DOI: 10.1016/j.scriptamat.2023.115297) (abstract)
Molecular dynamics simulation of Cr-N clusters formation in high nitrogen austenitic stainless steel, L Liu and GC Wang and YY Xiao and Z Zhao and ZB Yang, SCRIPTA MATERIALIA, 227, 115309 (2023). (DOI: 10.1016/j.scriptamat.2023.115309) (abstract)
Atomistic simulations of He bubbles in Beryllium, JQ Xi and YQ Shi and V Pronskikh and F Pellemoine and D Morgan and I Szlufarska, JOURNAL OF NUCLEAR MATERIALS, 576, 154249 (2023). (DOI: 10.1016/j.jnucmat.2023.154249) (abstract)
Cyclic plasticity and deformation mechanism of AlCrCuFeNi high entropy alloy, HG Nguyen and TH Fang and DQ Doan, JOURNAL OF ALLOYS AND COMPOUNDS, 940, 168838 (2023). (DOI: 10.1016/j.jallcom.2023.168838) (abstract)
Molecular insights into CH4/H2O transport and hydrate formation in hydrophobic metal-organic frameworks ZIF-8: Implication for CH4 storage by adsorption-hydration hybrid method, J Duan and XY Jiang and Y Fu and SJ Chen and MC Zi, FUEL, 337, 126851 (2023). (DOI: 10.1016/j.fuel.2022.126851) (abstract)
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes, L Krep and F Schmalz and F Solbach and L Komissarov and T Nevolianis and WA Kopp and T Verstraelen and K Leonhard, CHEMPHYSCHEM, 24 (2023). (DOI: 10.1002/cphc.202200783) (abstract)
Effects of pore size on the lubrication properties of porous polyimide retainer material, WB Chen and WZ Wang and PZ Zhu and XY Ge, FRICTION, 11, 1419-1429 (2023). (DOI: 10.1007/s40544-022-0670-1) (abstract)
Investigating silica interface rate-dependent friction behavior under dry and lubricated conditions with molecular dynamics, WQ Xu and ZY Yin and YY Zheng, ACTA GEOTECHNICA, 18, 3543-3554 (2023). (DOI: 10.1007/s11440-022-01792-2) (abstract)
A Mori-Zwanzig Dissipative Particle Dynamics Approach for Anisotropic Coarse Grained Molecular Dynamics, KC Chan and Z Li and W Wenzel, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023). (DOI: 10.1021/acs.jctc.2c00960) (abstract)
Atomistic origin of mechanochemical NH3 synthesis on Fe catalysts, HW Lee and GU Jeong and MC Kim and D Kim and S Kim and SS Han, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 3931-3941 (2023). (DOI: 10.1016/j.ijhydene.2022.10.193) (abstract)
Cluster classification by chemi-topology, K Nishio, COMPUTER PHYSICS COMMUNICATIONS, 286, 108659 (2023). (DOI: 10.1016/j.cpc.2023.108659) (abstract)
Atomistic study on thermo-mechanical behavior and structural anisotropy of montmorillonite under triaxial tension and compression, PC Wei and YY Zheng and A Zaoui and ZY Yin, APPLIED CLAY SCIENCE, 233, 106817 (2023). (DOI: 10.1016/j.clay.2023.106817) (abstract)
Molecular dynamics study of thermal transport across Ga2O3-diamond interfaces, A Petkov and A Mishra and JW Pomeroy and M Kuball, APPLIED PHYSICS LETTERS, 122, 031602 (2023). (DOI: 10.1063/5.0132859) (abstract)
Accelerated calculation of configurational free energy using a combination of reverse Monte Carlo and neural network models: Adsorption isotherm for 2D square and triangular lattices, AK Ball and S Rana and G Agrahari and A Chatterjee, COMPUTER PHYSICS COMMUNICATIONS, 285, 108654 (2023). (DOI: 10.1016/j.cpc.2022.108654) (abstract)
Hydrogen-Enhanced Catalytic Conversion of Amorphous Carbon to Graphene for Achieving Superlubricity, RY Li and X Yang and M Ma and JY Zhang, SMALL, 19 (2023). (DOI: 10.1002/smll.202206580) (abstract)
Enhanced path sampling using subtrajectory Monte Carlo moves, DT Zhang and E Riccardi and TS Van Erp, JOURNAL OF CHEMICAL PHYSICS, 158, 024113 (2023). (DOI: 10.1063/5.0127249) (abstract)
A coarse-grain reactive model of RDX: Molecular resolution at the μm scale, BH Lee and MN Sakano and JP Larentzos and JK Brennan and A Strachan, JOURNAL OF CHEMICAL PHYSICS, 158, 024702 (2023). (DOI: 10.1063/5.0122940) (abstract)
CO2 capture using dicationic ionic liquids (DILs): Molecular dynamics and DFT-IR studies on the role of cations, M Torkzadeh and M Moosavi, JOURNAL OF CHEMICAL PHYSICS, 158, 024503 (2023). (DOI: 10.1063/5.0131507) (abstract)
Entropy scaling of viscosity for molecular models of molten salts, JM Young and IH Bell and AH Harvey, JOURNAL OF CHEMICAL PHYSICS, 158, 024502 (2023). (DOI: 10.1063/5.0127250) (abstract)
Predicting molecule size distribution in hydrocarbon pyrolysis using random graph theory, V Dufour-Dêcieux and C Moakler and EJ Reed and M Cameron, JOURNAL OF CHEMICAL PHYSICS, 158, 024101 (2023). (DOI: 10.1063/5.0133641) (abstract)
Negative differential thermal resistance effect in a nanoscale sandwiched system with nanostructured surfaces, HY Li and J Wang and GD Xia, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 142, 106605 (2023). (DOI: 10.1016/j.icheatmasstransfer.2022.106605) (abstract)
Design of functionally graded Ti-Al alloy with adjustable mechanical properties: a molecular dynamics insights, Y Gao and Q Xie and TH Gao and WS Yang and Q Chen and Z Tian and LX Li and YC Liang and B Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 23, 258-267 (2023). (DOI: 10.1016/j.jmrt.2023.01.016) (abstract)
Nucleation experiments on a titanium-carbon system imply nonclassical formation of presolar grains, Y Kimura and KK Tanaka and Y Inatomi and C Aktas and J Blum, SCIENCE ADVANCES, 9, eadd8295 (2023). (DOI: 10.1126/sciadv.add8295) (abstract)
Autonomous discovery of emergent morphologies in directed self-assembly of block copolymer blends, GS Doerk and A Stein and S Bae and MM Noack and M Fukuto and KG Yager, SCIENCE ADVANCES, 9, eadd3687 (2023). (DOI: 10.1126/sciadv.add3687) (abstract)
A New Insight of Anti-Solvent Electrolytes for Aqueous Zinc-Ion Batteries by Molecular Modeling, YL Zhu and JN Hao and Y Huang and Y Jiao, SMALL STRUCTURES, 4 (2023). (DOI: 10.1002/sstr.202200270) (abstract)
Predicting Structural Properties of Pure Silica Zeolites Using Deep Neural Network Potentials, AR Kulkarni and TG Sours, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 1455-1463 (2023). (DOI: 10.1021/acs.jpcc.2c08429) (abstract)
Mechanisms of soot thermal decomposition: Reactive molecular dynamics study, D Potapov and N Orekhov, COMBUSTION AND FLAME, 249, 112596 (2023). (DOI: 10.1016/j.combustflame.2022.112596) (abstract)
Particle migration behavior between TiO2 and magnetite under high-temperature oxidative roasting: An experimental and molecular dynamics study, YZ Wang and JL Zhang and Q Cheng and ZJ Liu and Z Li, POWDER TECHNOLOGY, 416, 118226 (2023). (DOI: 10.1016/j.powtec.2023.118226) (abstract)
Unravelling the dissolution dynamics of silicate minerals by deep learning molecular dynamics simulation: A case of dicalcium silicate, YJ Li and H Pan and ZJ Li, CEMENT AND CONCRETE RESEARCH, 165, 107092 (2023). (DOI: 10.1016/j.cemconres.2023.107092) (abstract)
Fundamental links between shear transformation, fi relaxation, and string-like motion in metallic glasses, ZY Zhou and Y Sun and L Gao and YJ Wang and HB Yu, ACTA MATERIALIA, 246, 118701 (2023). (DOI: 10.1016/j.actamat.2023.118701) (abstract)
Enhancing the fabrication yield of NV centers in diamond by pre-doping using molecular dynamics simulation, W Zhao and ZW Xu and F Ren and B Dong and JL Zhao and PF Wang, DIAMOND AND RELATED MATERIALS, 132, 109683 (2023). (DOI: 10.1016/j.diamond.2023.109683) (abstract)
Kirigami-Inspired Thermal Regulator, HY Ouyang and YQ Gu and ZB Gao and L Hu and Z Zhang and J Ren and BW Li and J Sun and Y Chen and XD Ding, PHYSICAL REVIEW APPLIED, 19, L011001 (2023). (DOI: 10.1103/PhysRevApplied.19.L011001) (abstract)
Spatially resolved structural order in low-temperature liquid electrolyte, YJ Xie and JY Wang and BH Savitzky and Z Chen and Y Wang and S Betzler and K Bustillo and K Persson and Y Cui and LW Wang and C Ophus and P Ercius and HM Zheng, SCIENCE ADVANCES, 9, eadc9721 (2023). (DOI: 10.1126/sciadv.adc9721) (abstract)
Dipolar and quadrupolar characteristics of shear transformation in two dimensional metallic glasses, RH Shi and YC Wu and F Shuang and ZW Zhang, MATERIALS TODAY COMMUNICATIONS, 34, 105389 (2023). (DOI: 10.1016/j.mtcomm.2023.105389) (abstract)
Positioning of interstitial carbon atoms in the deformed Fe-C system, Y Yang and XQ Ou and H Zhang and M Song, MATERIALS TODAY COMMUNICATIONS, 34, 105377 (2023). (DOI: 10.1016/j.mtcomm.2023.105377) (abstract)
Cryogenic friction behavior and thermolubricity effect of graphene film on copper substrate, QS Bai and WM Guo and YH Dou and X He and S Liu and YB Guo, INDUSTRIAL LUBRICATION AND TRIBOLOGY, 75, 230-237 (2023). (DOI: 10.1108/ILT-09-2021-0370) (abstract)
Predicting mechanical fields near cracks using a progressive transformer diffusion model and exploration of generalization capacity, MJ Buehler, JOURNAL OF MATERIALS RESEARCH, 38, 1317-1331 (2023). (DOI: 10.1557/s43578-023-00892-3) (abstract)
Coupled Evolution of Sliding and Rolling of Carbon Nanotubes: Effect of Lattice Mismatch and Size, ZL Luo and W Gao, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 1665-1672 (2023). (DOI: 10.1021/acs.jpcc.2c07101) (abstract)
Atomic insights into interface-mediated plasticity and engineering principles for heterogeneous serrated interfaces, Y Zhang and ZR Liu and BN Yao and D Legut and RF Zhang, INTERNATIONAL JOURNAL OF PLASTICITY, 160, 103498 (2023). (DOI: 10.1016/j.ijplas.2022.103498) (abstract)
Fundamentals of energy storage from first principles simulations: Challenges and opportunities, PM Kowalski and T Bornhake and O Cheong and N Dohrmann and ALK Liston and SK Potts and A Shad and R Tesch and YY Ting, FRONTIERS IN ENERGY RESEARCH, 10, 1096190 (2023). (DOI: 10.3389/fenrg.2022.1096190) (abstract)
Assessment of the electron-proton energy relaxation rates extracted from molecular dynamics simulations in weakly-coupled hydrogen plasmas, CZ Gao and CB Zhang and Y Cai and Y Wu and ZF Fan and P Wang and JG Wang, PHYSICAL REVIEW E, 107, 015203 (2023). (DOI: 10.1103/PhysRevE.107.015203) (abstract)
Atomic-scale study of the {11(2)over-bar1} twinning and {11(2)over- bar2}-{11(2)over-bar1} double twinning mechanisms in pure titanium, H Zhang and XQ Ou and S Ni and HG Yan and XZ Liao and M Song, INTERNATIONAL JOURNAL OF PLASTICITY, 160, 103486 (2023). (DOI: 10.1016/j.ijplas.2022.103486) (abstract)
Size dependent change of mean square displacement in gold nanocrystals: A molecular dynamics simulation, M Batyrow and I Eruçar and H Öztürk, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 35 (2023). (DOI: 10.1002/cpe.7566) (abstract)
Recovery of release cloud from laser shock-loaded graphite and hydrocarbon targets: in search of diamonds, AK Schuster and K Voigt and B Klemmed and NJ Hartley and J Luetgert and M Zhang and C Baehtz and A Benad and C Brabetz and T Cowan and T Döppner and DJ Erb and A Eychmüller and S Facsko and RW Falcone and LB Fletcher and S Frydrych and GC Ganzenmüller and DO Gericke and SH Glenzer and J Grenzer and U Helbig and S Hiermaier and R Hübner and AL Garcia and HJ Lee and MJ MacDonald and EE McBride and P Neumayer and A Pak and A Pelka and I Prencipe and A Prosvetov and A Rack and A Ravasio and R Redmer and D Reemts and M Rödel and M Schoelmerich and D Schumacher and M Tomut and SJ Turner and AM Saunders and P Sun and J Vorberger and A Zettl and D Kraus, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 56, 025301 (2023). (DOI: 10.1088/1361-6463/ac99e8) (abstract)
Bioadhesive Design Toward Renewable Composites: Adhesive Distribution and Molecular Adhesion, SF Zhou and K Jin and T Khan and Z Martin- Moldes and DL Kaplan and MJ Buehler, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202201134) (abstract)
Study on the elastoplastic deformation behavior and dislocation evolution of 4H-SiC film, LH Xue and G Feng and B Gao and S Liu, JOURNAL OF CRYSTAL GROWTH, 605, 127082 (2023). (DOI: 10.1016/j.jcrysgro.2023.127082) (abstract)
Investigations on the damping of acoustic vibrations of single gold nanoparticles in water by continuum and atomistic simulations, Y Gan and H Cai, MATERIALS TODAY COMMUNICATIONS, 34, 105314 (2023). (DOI: 10.1016/j.mtcomm.2023.105314) (abstract)
Effects of nitrogen-free species on NO removal performance by coal pyrolysis gas via reactive molecular dynamics simulations, ZZ Bai and XZ Jiang and KH Luo, JOURNAL OF THE ENERGY INSTITUTE, 107, 101172 (2023). (DOI: 10.1016/j.joei.2023.101172) (abstract)
Contact models for the multi-sphere discrete element method, N Berry and YH Zhang and S Haeri, POWDER TECHNOLOGY, 416, 118209 (2023). (DOI: 10.1016/j.powtec.2022.118209) (abstract)
The effect of substrate vibration on Ag nanoparticle formation on SiO2 via thermally-induced dewetting: A molecular dynamics study, L Wang, THIN SOLID FILMS, 767, 139674 (2023). (DOI: 10.1016/j.tsf.2023.139674) (abstract)
Molecular interaction and corrosion inhibition of benzophenone and its derivative on mild steel in 1 N HCl: Electrochemical, DFT and MD simulation studies, S Ravi and S Peters and E Varathan and M Ravi and JA Selvi, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 661, 130919 (2023). (DOI: 10.1016/j.colsurfa.2023.130919) (abstract)
Two-temperature molecular dynamics simulations of crystal growth in a tungsten supercooled melt, J Grossi and V Pisarev, JOURNAL OF PHYSICS- CONDENSED MATTER, 35, 015401 (2023). (DOI: 10.1088/1361-648X/ac9ef6) (abstract)
Numerical and experimental analysis in the energy dissipation of additively-manufactured particle dampers based on complex power method, HH Guo and K Ichikawa and H Sakai and H Zhang and A Takezawa, COMPUTATIONAL PARTICLE MECHANICS, 10, 1077-1091 (2023). (DOI: 10.1007/s40571-022-00540-3) (abstract)
Effect of Topology on the Collapse Transition and the Instantaneous Shape of a Model Heteropolymer, TV Singh and LS Shagolsem, MACROMOLECULAR THEORY AND SIMULATIONS, 32 (2023). (DOI: 10.1002/mats.202200074) (abstract)
Wettability of net C, net W and net Y: a molecular dynamics simulation study, A Hamzei and H Hajiabadi and MT Rad, RSC ADVANCES, 13, 2318-2328 (2023). (DOI: 10.1039/d2ra07811b) (abstract)
Integrated Ion-Exchange Membrane Resin Wafer Assemblies for Aromatic Organic Acid Separations Using Electrodeionization, ML Jordan and G Kokoszka and HKG Dona and DI Senadheera and R Kumar and YJ Lin and CG Arges, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 11, 945-956 (2023). (DOI: 10.1021/acssuschemeng.2c05255) (abstract)
Promoting Effect of Common Marine Cations on Hydrate Dissociation and Structural Evolution under a Static Electric Field, BB Chen and KH Li and HR Sun and LL Jiang and MJ Yang and YC Song, JOURNAL OF PHYSICAL CHEMISTRY B (2023). (DOI: 10.1021/acs.jpcb.2c05382) (abstract)
Short range order in disordered spinels and the impact on cation vacancy transport, P Hatton and BP Uberuaga, JOURNAL OF MATERIALS CHEMISTRY A, 11, 3471-3480 (2023). (DOI: 10.1039/d2ta06102c) (abstract)
Molecular dynamics simulation of oxidation growth of ZnO nanopillars, Y Gao and QY Fan and LY Wang and SC Sun and X Yu, COMPUTATIONAL MATERIALS SCIENCE, 219, 112008 (2023). (DOI: 10.1016/j.commatsci.2023.112008) (abstract)
Effective diamond deposition on Ti:sapphire with a Cr interlayer via microwave plasma chemical vapor deposition, Y Zhu and SL Zhang and XH Yu and SM Li and MZ He and CY Hu and CC Zhao and Y Hang, CRYSTENGCOMM, 25, 1286-1294 (2023). (DOI: 10.1039/d2ce01544g) (abstract)
Interfacial Tensions ,Solubilities ,and Transport Properties of the H2/H2O/NaCl System: A Molecular Simulation Study, WA van Rooijen and P Habibi and K Xu and P Dey and TJH Vlugt and H Hajibeygi and OA Moultos, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 69, 307-319 (2023). (DOI: 10.1021/acs.jced.2c00707) (abstract)
Atomic simulations on the deformation mechanisms in nano-crystalline Ni-Al series Ni-based superalloy based on grain size, strain rate and temperature, HC Dong and TH Xu and TY Ning and M Liu and DY Wu and HK Ma and ZH Feng and B Narayanaswamy and R Su and T Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 23, 77-89 (2023). (DOI: 10.1016/j.jmrt.2022.12.183) (abstract)
Fracture behavior of B2 phase matrix of Ti2AlNb-based alloy with microcracks of different orientations, KM Xue and YQ Zhang and M Meng and LS Wang and P Li, ENGINEERING FRACTURE MECHANICS, 279, 109050 (2023). (DOI: 10.1016/j.engfracmech.2023.109050) (abstract)
Influence of group IV element on basic mechanical properties of BCC medium-entropy alloys using machine-learning potentials, I Lobzenko and Y Shiihara and H Mori and T Tsuru, COMPUTATIONAL MATERIALS SCIENCE, 219, 112010 (2023). (DOI: 10.1016/j.commatsci.2023.112010) (abstract)
Preservable superhydrophilicity of thermally cured graphene- nanoplatelets/epoxy nanocomposite coatings, GD Sia and XY Hong and H Yu and HA Wu and YM Hung, COMPOSITES PART B-ENGINEERING, 252, 110500 (2023). (DOI: 10.1016/j.compositesb.2023.110500) (abstract)
Engineering gas separation property of metal-organic framework membranes via polymer insertion, HL Hung and T Iizuka and XP Deng and Q Lyu and CH Hsu and N Oe and LC Lin and N Hosono and DY Kang, SEPARATION AND PURIFICATION TECHNOLOGY, 310, 123115 (2023). (DOI: 10.1016/j.seppur.2023.123115) (abstract)
Molecular dynamics study of the effect of substrate temperature on the barrier behavior in aluminum oxide Josephson junctions, CB Han and HH Sun and CF Hou and JL Qiu and WL Wang and FD Liu and Z Shan, APPLIED SURFACE SCIENCE, 615, 156369 (2023). (DOI: 10.1016/j.apsusc.2023.156369) (abstract)
Combustion simulations of AlH3 and ethanol nanofluid by ReaxFF, YX Cheng and FQ Zhao and SY Xu and XH Ju and Y Zhao, FUEL, 339, 127438 (2023). (DOI: 10.1016/j.fuel.2023.127438) (abstract)
Mechanical properties of twisted CNT fibers: A molecular dynamic study, MW Niu and YS Zhao and C Sui and YN Sang and WZ Hao and JX Li and XD He and C Wang, MATERIALS TODAY COMMUNICATIONS, 34, 105378 (2023). (DOI: 10.1016/j.mtcomm.2023.105378) (abstract)
A data driven approach to model thermal boundary resistance from molecular dynamics simulations, A Anandakrishnan and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 3258-3269 (2023). (DOI: 10.1039/d2cp04551f) (abstract)
Modulation of Structural, Electronic, and Optical Properties of Titanium Nitride Thin Films by Regulated In Situ Oxidation, M Roy and K Sarkar and J Som and MA Pfeifer and V Craciun and JD Schall and S Aravamudhan and FW Wise and D Kumar, ACS APPLIED MATERIALS & INTERFACES, 15, 4733-4742 (2023). (DOI: 10.1021/acsami.2c18926) (abstract)
ATESA: An Automated Aimless Shooting Workflow, T Burgin and S Ellis and HB Mayes, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 235-244 (2023). (DOI: 10.1021/acs.jctc.2c00543) (abstract)
Combined experimental and molecular simulation study of arginine/PBI composite membranes for high- temperature fuel cells, DQ Zhang and XG Yu and F Zhang and WQ Liu and JY Miao and XJ Li, JOURNAL OF MATERIALS SCIENCE, 58, 1523-1537 (2023). (DOI: 10.1007/s10853-022-07807-3) (abstract)
Layer-defect toughened hierarchically structured diamond composites, XL Ma and LP Shi and L Yang and J Yi and B Wang and MW Li and B Zheng and CY Hou and L Ye and YS Zhong and XD He, ENGINEERING FRACTURE MECHANICS, 279, 109052 (2023). (DOI: 10.1016/j.engfracmech.2023.109052) (abstract)
Atomistic investigation of the impact of phosphorus impurities on the tungsten grain boundary decohesion, PAT Olsson and P Hiremath and S Melin, COMPUTATIONAL MATERIALS SCIENCE, 219, 112017 (2023). (DOI: 10.1016/j.commatsci.2023.112017) (abstract)
Multihyperuniform long-range order in medium-entropy alloys, DY Chen and XY Jiang and D Wang and JI Vidallon and HL Zhuang and Y Jiao, ACTA MATERIALIA, 246, 118678 (2023). (DOI: 10.1016/j.actamat.2023.118678) (abstract)
Stretch-activated ionic currents through Ti3C2(OH)2 MXene nanopores, S Go and ME Suk, ELECTROCHEMISTRY COMMUNICATIONS, 147, 107434 (2023). (DOI: 10.1016/j.elecom.2023.107434) (abstract)
Molecular dynamics analysis of friction damage on nano-twin 6 H-SiC surface, DL Yu and HL Zhang and B Li and Q Zheng and CF Fang and NX Wu, TRIBOLOGY INTERNATIONAL, 180, 108223 (2023). (DOI: 10.1016/j.triboint.2023.108223) (abstract)
Mechanics of the penetration and filtration of cement-based grout in porous media: New insights from CFD-DEM simulations, YZ Zhu and HL Sun and SL Xu and LK Hu and HT Cao and YQ Cai and JW Liu, TUNNELLING AND UNDERGROUND SPACE TECHNOLOGY, 133, 104928 (2023). (DOI: 10.1016/j.tust.2022.104928) (abstract)
Unveiling the compressive behavior of Fe2Ni2CrAl high entropy alloy: A combined molecular dynamics and finite element study, L Qiao and JC Zhu, MATERIALS TODAY COMMUNICATIONS, 34, 105296 (2023). (DOI: 10.1016/j.mtcomm.2022.105296) (abstract)
Water dissociation at the water-rutile TiO2(110) interface from ab initio-based deep neural network simulations, B Wen and MFC Andrade and LM Liu and A Selloni, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 120, e2212250120 (2023). (DOI: 10.1073/pnas.2212250120) (abstract)
Development and Validation of Versatile Deep Atomistic Potentials for Metal Oxides, P Wisesa and CM Andolina and WA Saidi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 468-475 (2023). (DOI: 10.1021/acs.jpclett.2c03445) (abstract)
Molecular dynamics study on thermal conductance between a nanotip and a substrate under vertical forces and horizontal sliding, QS Sun and WX Liu and DZ Huang and XA Huang and S Xu and JM Wang and ZJ Ye and XS Wang and SJ Wu and YA Yue, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 5510-5519 (2023). (DOI: 10.1039/d2cp04655e) (abstract)
Initial stage of carbonization of iron during hydrocarbons dissociation: a molecular dynamics study, YB Liu and XZ Yuan and K Lu and W Chen and YF Song and Y Yang and YW Li and XD Wen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 4313-4322 (2023). (DOI: 10.1039/d2cp01991d) (abstract)
An interplay between a hydrogen atmosphere and dislocation characteristics in BCC Fe from time-averaged molecular dynamics, C Nowak and XW Zhou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 8369-8375 (2023). (DOI: 10.1039/d2cp05024b) (abstract)
Biomimetic bone tissue structure: An ultrastrong thermal energy storage wood, XX Lin and CD Qiu and KL Wang and Y Zhang and CC Wan and MZ Fan and YQ Wu and WS Sun and X Guo, CHEMICAL ENGINEERING JOURNAL, 457, 141351 (2023). (DOI: 10.1016/j.cej.2023.141351) (abstract)
Emergent failure transition of pearlitic steel at extremely high strain rates, LW Liang and SC Dai and Y Chen and HY Wang and YJ Wang and LH Dai, COMPUTATIONAL MATERIALS SCIENCE, 219, 112005 (2023). (DOI: 10.1016/j.commatsci.2022.112005) (abstract)
Defect substructure energy landscape in polycrystalline Al under large deformation: insights from molecular dynamics, NJ Chen and SY Hu and W Setyawan and PV Sushko and SN Mathaudhu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 22, 3340-3351 (2023). (DOI: 10.1016/j.jmrt.2022.12.131) (abstract)
Microscopic observation of two-level systems in a metallic glass model, FC Mocanu and L Berthier and S Ciarella and D Khomenko and DR Reichman and C Scalliet and F Zamponi, JOURNAL OF CHEMICAL PHYSICS, 158, 014501 (2023). (DOI: 10.1063/5.0128820) (abstract)
Atomistic understanding of the influences of defects on the spall damage of aluminum under multiple shock loadings, TT Zhou and Q Zhang and JW Yin and AM He and P Wang, JOURNAL OF APPLIED PHYSICS, 133, 015901 (2023). (DOI: 10.1063/5.0130483) (abstract)
Tutorial: Systematic development of polynomial machine learning potentials for elemental and alloy systems, A Seko, JOURNAL OF APPLIED PHYSICS, 133, 011101 (2023). (DOI: 10.1063/5.0129045) (abstract)
Molecular dynamics simulations on the thermal effect of interfacial friction during the asperity shearing, ZX Yuan and JX Zhao and SP Huang, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 34 (2023). (DOI: 10.1142/S0129183123500948) (abstract)
Computational Analysis of the Mechanical Properties of Ta/Cu Nanocomposite Dental Implants: On the Role of Incoherent Interfaces, A Kardani and A Montazeri and HM Urbassek, METALS AND MATERIALS INTERNATIONAL, 29, 2385-2397 (2023). (DOI: 10.1007/s12540-022-01364-9) (abstract)
Enhancing {101 over line 2} twin boundary migration capability in Ti-Al solid solution alloys with increasing Al content, H Zhang and BQ Wei and XQ Ou and S Ni and XZ Liao and M Song, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 147, 217-223 (2023). (DOI: 10.1016/j.jmst.2022.10.080) (abstract)
Peridynamic modelling and simulation of asphalt at low and high temperature, D Sanfilippo and B Ghiassi and A Alexiadis, CONSTRUCTION AND BUILDING MATERIALS, 367, 130170 (2023). (DOI: 10.1016/j.conbuildmat.2022.130170) (abstract)
Velocity-dependent phononic friction in commensurate and incommensurate states, Y Dong and FM Lian and WB Hui and YS Ding and ZY Rui and Y Tao and R Fu, TRIBOLOGY INTERNATIONAL, 180, 108224 (2023). (DOI: 10.1016/j.triboint.2023.108224) (abstract)
3D grain growth in nanocrystalline Al via molecular dynamics: Influence of size, and mean curvature on kinetics, GB Bizana and LA Barrales- Mora, COMPUTATIONAL MATERIALS SCIENCE, 219, 112009 (2023). (DOI: 10.1016/j.commatsci.2023.112009) (abstract)
Precipitate sheared by low-angle grain boundary in Mg-Al alloys, CL Xu and MY Zhang and XB Tian and WT Jiang and QY Wang and HD Fan, SCRIPTA MATERIALIA, 227, 115283 (2023). (DOI: 10.1016/j.scriptamat.2023.115283) (abstract)
Machine learning modeling for the prediction of plastic properties in metallic glasses, N Amigo and S Palominos and FJ Valencia, SCIENTIFIC REPORTS, 13, 348 (2023). (DOI: 10.1038/s41598-023-27644-x) (abstract)
Formation of Amorphous Carbon Multi-Walled Nanotubes from Random Initial Configurations, C Ugwumadu and R Thapa and Y Al-Majali and J Trembly and DA Drabold, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 260 (2023). (DOI: 10.1002/pssb.202200527) (abstract)
A molecular dynamics study on adsorption mechanisms of polar, cationic, and anionic polymers on montmorillonite, YZ Qu and L Lin and SF Gao and YK Yang and HJ Huang and X Li and H Ren and WJ Luo, RSC ADVANCES, 13, 2010-2023 (2023). (DOI: 10.1039/d2ra07341b) (abstract)
Commensurate and incommensurate double moire interference in twisted trilayer graphene, H Meng and Z Zhan and SJ Yuan, PHYSICAL REVIEW B, 107, 035109 (2023). (DOI: 10.1103/PhysRevB.107.035109) (abstract)
Molecular dynamics simulation of solidification epitaxial growth in a nanoscale molten pool, L Zhan and NH Li and XG Qin, NANOSCALE ADVANCES, 5, 943-954 (2023). (DOI: 10.1039/d2na00419d) (abstract)
Molecular dynamics simulation of shear friction process in tectonically deformed coal, HW Liu and Y Song and ZG Du, FRONTIERS IN EARTH SCIENCE, 10, 1030501 (2023). (DOI: 10.3389/feart.2022.1030501) (abstract)
Atomistic tensile deformation mechanisms in a CrCoNi medium-entropy alloy with gradient nano-grained structure at cryogenic temperature, YH Tao and WQ Cheng and W Wang, FRONTIERS IN MATERIALS, 9, 1118952 (2023). (DOI: 10.3389/fmats.2022.1118952) (abstract)
Theoretical superlubricity and its friction stability of amorphous carbon film induced by simple surface graphitization, XW Li and NZ Du and CA Feng and K Chen and XB Wei and DK Zhang and KR Lee, APPLIED SURFACE SCIENCE, 615, 156318 (2023). (DOI: 10.1016/j.apsusc.2022.156318) (abstract)
Atomic-Scale Surface Engineering for Giant Thermal Transport Enhancement Across 2D/3D van der Waals Interfaces, QJ Wang and J Zhang and YC Xiong and SH Li and V Chernysh and XJ Liu, ACS APPLIED MATERIALS & INTERFACES, 15, 3377-3386 (2023). (DOI: 10.1021/acsami.2c20717) (abstract)
Dodecagonal Zinc Oxide (d-ZnO) Monolayer for Water Desalination and Detection of Toxic Gases, YZ Abdullahi and A Tigli and F Ersan, PHYSICAL REVIEW APPLIED, 19, 014019 (2023). (DOI: 10.1103/PhysRevApplied.19.014019) (abstract)
Critical mechanistic features of HIV-1 viral capsid assembly, M Gupta and AJ Pak and GA Voth, SCIENCE ADVANCES, 9, eadd7434 (2023). (DOI: 10.1126/sciadv.add7434) (abstract)
Molecular Insight into the Methane Occurrence inside a Shale Nanochannel with Formation Water, XS Hao and ZH Jia and LL Zhang and X Wang and J Zhang and LX Zhou and YG Yan, ENERGY & FUELS, 37, 1207-1215 (2023). (DOI: 10.1021/acs.energyfuels.2c03306) (abstract)
Molecular dynamics on the sintering mechanism and mechanical feature of the silver nanoparticles at different temperatures, YA Hu and YX Wang and Y Yao, MATERIALS TODAY COMMUNICATIONS, 34, 105292 (2023). (DOI: 10.1016/j.mtcomm.2022.105292) (abstract)
Thermal transport across the CoSb3-graphene interface, KL Yin and LP Shi and YS Zhong and XL Ma and MW Li and XD He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 2517-2522 (2023). (DOI: 10.1039/d2cp01885c) (abstract)
Observation and Isochoric Thermodynamic Analysis of Partially Water- Filled 1.32 and 1.45 nm Diameter Carbon Nanotubes, S Faucher and M Kuehne and H Oliaei and RP Misra and SX Li and NR Aluru and MS Strano, NANO LETTERS, 23, 389-397 (2023). (DOI: 10.1021/acs.nanolett.2c00911) (abstract)
Bioinspired Polyethylene Glycol Coatings for Reduced Nanoparticle- Protein Interactions, J Toro-Mendoza and L Maio and M Gallego and F Otto and F Schulz and WJ Parak and C Sanchez-Cano and I Coluzza, ACS NANO, 17, 955-965 (2023). (DOI: 10.1021/acsnano.2c05682) (abstract)
Bouncing dynamics of droplets on nanopillar-arrayed surfaces: the effect of impact position, SY Zhu and HR Ren and XH Li and Y Xiao and C Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 4969-4979 (2023). (DOI: 10.1039/d2cp04608c) (abstract)
Effects of transverse compression on the structure and axial tensile properties of polyethylene: A molecular simulation study, SC Chowdhury and T Longoria and JW Gillespie, POLYMER, 267, 125660 (2023). (DOI: 10.1016/j.polymer.2022.125660) (abstract)
Detecting Thermally-Induced Spinodal Decomposition with Picosecond Ultrasonics in Cast Austenitic Stainless Steels, SAA Al Dajani and BR Dacus and CA Denett and MG Burke and L Waldron and TS Byun and JJ Wall and KB Anglin and OAA Al Dajani and KJ Krakowiak and FJ Wiak and A Schwartzmann and CC Tasan and P Hosemann and MP Short, ACTA MATERIALIA, 246, 118552 (2023). (DOI: 10.1016/j.actamat.2022.118552) (abstract)
Taming the Pseudoelastic Response of Nitinol Using Ion Implantation, A Hinojos and DN Hong and H Sriram and LS Feng and C Yang and JP Wharry and XS Gao and K Hattar and N Li and JE Schaffer and YZ Wang and MJ Mills and PM Anderson, SCRIPTA MATERIALIA, 226, 115261 (2023). (DOI: 10.1016/j.scriptamat.2022.115261) (abstract)
A few-layer covalent network of fullerenes, E Meirzadeh and AM Evans and M Rezaee and M Milich and CJ Dionne and TP Darlington and ST Bao and AK Bartholomew and T Handa and DJ Rizzo and RA Wiscons and M Reza and A Zangiabadi and N Fardian-Melamed and AC Crowther and PJ Schuck and DN Basov and XY Zhu and A Giri and PE Hopkins and P Kim and ML Steigerwald and JJ Yang and C Nuckolls and X Roy, NATURE, 613, 71-+ (2023). (DOI: 10.1038/s41586-022-05401-w) (abstract)
Thermal conduction mechanism of graphene-like carbon nitride structure (C3N) br, R Guo-Liang and S Kai-Bo and L Yong-Jia and L Ying-Guang, ACTA PHYSICA SINICA, 72, 013102 (2023). (DOI: 10.7498/aps.72.20221441) (abstract)
Simulation of Coulomb crystal structure and motion trajectory of calcium ions in linear ion trap, HS Zhang and YZ Zhou and Y Shen and HX Zou, ACTA PHYSICA SINICA, 72, 013701 (2023). (DOI: 10.7498/aps.72.20221674) (abstract)
Revealing the governing factors for long-term radiation damage evolution in multi-principal elemental alloys through atomistically- informed cluster dynamics, YX Xiong and J Zhang and SH Ma and B Xu and SJ Zhao, MATERIALS & DESIGN, 225, 111573 (2023). (DOI: 10.1016/j.matdes.2022.111573) (abstract)
Experimental and ReaxFF molecular dynamic study of NO emission during municipal sludge/coal co-combustion, T Xu and CB Wang and DK Hong and S Li, FUEL, 338, 127342 (2023). (DOI: 10.1016/j.fuel.2022.127342) (abstract)
Adjustable high-speed and directional diffusion of water nanodroplets confined by graphene sheets, LJ Deng and H Qiu and B Wang and ZY Guo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 4266-4275 (2023). (DOI: 10.1039/d2cp03421b) (abstract)
Assessment of the impact of reactor residence time distribution on non- equilibrium product selectivity of polypropylene pyrolysis using reactive molecular dynamics simulations, AD Lele and YG Ju, FUEL, 338, 127328 (2023). (DOI: 10.1016/j.fuel.2022.127328) (abstract)
Giant Electrostriction Enabled by Defect-Induced Critical Phenomena in Relaxor Ferroelectric Polymers, X Chen and HC Qin and WY Zhu and B Zhang and WC Lu and J Bernholc and QM Zhang, MACROMOLECULES, 56, 690-696 (2023). (DOI: 10.1021/acs.macromol.2c01952) (abstract)
Addressing diffusion behavior and impact in an epoxy-amine cure system using molecular dynamics simulations, SH Kwon and HS Kang and BJ Kim and HI Lee and JM Lee and J Kim and SG Lee, SCIENTIFIC REPORTS, 13, 138 (2023). (DOI: 10.1038/s41598-022-26835-2) (abstract)
Nonlinear elastic behavior of 2D materials using molecular statics and comparisons with first principles calculations, SR Maalouf and SS Vel, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 148, 115633 (2023). (DOI: 10.1016/j.physe.2022.115633) (abstract)
Reticular chemistry for the rational design of mechanically robust mesoporous merged-net metal-organic frameworks, H Jiang and SM Moosavi and J Czaban-Józwiak and B Torre and A Shkurenko and ZO Ameur and JT Jia and N Alsadun and O Shekhah and E Di Fabrizio and B Smit and M Eddaoudi, MATTER, 6, 285-295 (2023). (DOI: 10.1016/j.matt.2022.10.004) (abstract)
Electrically Manipulated Vapor Condensation on the Dimpled Surface: Insights from Molecular Dynamics Simulations, SY Wang and ZJ Wang and DQ Wang and YR Yang and XD Wang and DJ Lee, LANGMUIR, 39, 829-840 (2023). (DOI: 10.1021/acs.langmuir.2c02897) (abstract)
Crack Propagation during the Process of Carbon Dioxide Fracturing Based on Molecular Dynamics Simulations, YL Luan and P Hao and GQ Cao and JL Liu, ENERGY & FUELS, 37, 1022-1032 (2023). (DOI: 10.1021/acs.energyfuels.2c03552) (abstract)
Building blocks of non-Euclidean ribbons: size-controlled self-assembly via discrete frustrated particles, DM Hall and MJ Stevens and GM Grason, SOFT MATTER, 19, 858-881 (2023). (DOI: 10.1039/d2sm01371a) (abstract)
Molecular dynamics simulation of thermal transport across a solid/liquid interface created by a meniscus, L Klochko and V Mandrolko and G Castanet and G Pernot and F Lemoine and K Termentzidis and D Lacroix and M Isaiev, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 3298-3308 (2023). (DOI: 10.1039/d2cp04601f) (abstract)
A fractal structural feature related to dynamic crossover in metallic glass-forming liquids, W Chu and JH Yu and NN Ren and Z Wang and LN Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 4151-4160 (2023). (DOI: 10.1039/d2cp04840j) (abstract)
Investigation on reaction mechanism for CO2 gasification of softwood lignin by ReaxFF MD method, YH Pang and XL Zhu and N Li and ZB Wang, ENERGY, 267, 126533 (2023). (DOI: 10.1016/j.energy.2022.126533) (abstract)
Influence of oscillatory shear on nucleation in metallic glasses: A molecular, BS Shang and N Jakse and PF Guan and WH Wang and JL Barrat, ACTA MATERIALIA, 246, 118668 (2023). (DOI: 10.1016/j.actamat.2022.118668) (abstract)
Auxeticity of monolayer, few-layer, vdW heterostructure and ribbon penta-graphene, VH Ho and DT Ho and WH Shin and SY Kim, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 4528-4541 (2023). (DOI: 10.1039/d2cp03275a) (abstract)
A novel ReaxFF multi-scale method for analyzing the fracture behavior of the CeO2, RZ Huang and Y Sun and ZQ Yang and YZ Liu and SF Yue, COMPUTATIONAL MATERIALS SCIENCE, 219, 112002 (2023). (DOI: 10.1016/j.commatsci.2022.112002) (abstract)
Geometric differences in the ribosome exit tunnel impact the escape of small nascent proteins, SQ Yu and S Srebnik and KD Duc, BIOPHYSICAL JOURNAL, 122, 20-29 (2023). (DOI: 10.1016/j.bpj.2022.11.2945) (abstract)
Conformations of polyolefins on platinum catalysts control product distribution in plastics recycling, M Zare and PA Kots and S Caratzoulas and DG Vlachos, CHEMICAL SCIENCE, 14, 1966-1977 (2023). (DOI: 10.1039/d2sc04772a) (abstract)
Friction hysteretic behavior of supported atomically thin nanofilms, CC Xu and ZJ Ye and P Egberts, NPJ 2D MATERIALS AND APPLICATIONS, 7, 1 (2023). (DOI: 10.1038/s41699-022-00363-z) (abstract)
Atmospheric water harvesting using functionalized carbon nanocones, FR Leivas and MC Barbosa, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 14, 1-10 (2023). (DOI: 10.3762/bjnano.14.1) (abstract)
Effects of MOF linker rotation and functionalization on methane uptake and diffusion, SW Yue and C Oh and A Nandy and GG Terrones and HJ Kulik, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 527-537 (2023). (DOI: 10.1039/d2me00237j) (abstract)
Deuterium retention in CVD diamond: Combined experimental and computational study, JA Pittard and NA Fox and A Hollingsworth and MY Lavrentiev and A Wohlers and Y Zayachuk, FUSION ENGINEERING AND DESIGN, 188, 113403 (2023). (DOI: 10.1016/j.fusengdes.2022.113403) (abstract)
The change of glass transition temperature under general stress state in amorphous materials, HM Lu and Y Tang and XN Cao and PP Zhu and WF Zou and TF Li and R Xiao and HF Zhou, EXTREME MECHANICS LETTERS, 58, 101951 (2023). (DOI: 10.1016/j.eml.2022.101951) (abstract)
Intelligent dissipative particle dynamics: Bridging mesoscopic models from microscopic simulations via deep neural networks, T Ye and BC Jing and DY Pan, JOURNAL OF COMPUTATIONAL PHYSICS, 475, 111857 (2023). (DOI: 10.1016/j.jcp.2022.111857) (abstract)
Snap-through of graphene nanowrinkles under out-of-plane compression, CP Ma and YC Zhang and SP Jiao and MC Liu, NANOTECHNOLOGY, 34, 015705 (2023). (DOI: 10.1088/1361-6528/ac9418) (abstract)
Buckling behavior of ternary one-dimensional van der Waals heterostructures, BJ Gao and S Lin and J Wan and HF Cai and ZQ Zhu, NANOTECHNOLOGY, 34, 015701 (2023). (DOI: 10.1088/1361-6528/ac9531) (abstract)
Interfacial friction of vdW heterostructures affected by in-plane strain, XL Zhou and PJ Chen and RG Xu and C Zhang and JZ Zhang, NANOTECHNOLOGY, 34, 015708 (2023). (DOI: 10.1088/1361-6528/ac962a) (abstract)
Temperature-dependent mechanical properties and the microscopic deformation mechanism of bilayer γ-graphdiyne under tension, B Song and BL Yang and C Zhang and C Wang and SH Chen, NANOTECHNOLOGY, 34, 015712 (2023). (DOI: 10.1088/1361-6528/ac952e) (abstract)
MOLECULAR DYNAMICS STUDY ON THE RELATIONSHIP BETWEEN DENSITY DEPLETION LENGTH AND INTERFACIAL THERMAL RESISTANCE AT NANOSTRUCTURED SURFACES, ZW Jiang and M Shibahara, HEAT TRANSFER RESEARCH, 54, 77-92 (2023). (abstract)
Linear response theory-based theoretical approach to structural changes in a polymer induced by β-decay of substituted tritium, R Kawanami and S Fujiwara and H Nakamura and K Omata, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, SA1001 (2023). (DOI: 10.35848/1347-4065/ac7379) (abstract)
Molecular dynamics simulation on fabrication of chiral nanoneedle by optical vortex, H Nakamura and S Habu, JAPANESE JOURNAL OF APPLIED PHYSICS, 62, SA1013 (2023). (DOI: 10.35848/1347-4065/ac91d9) (abstract)
Effect of loading orientation on plasticity in nano-laminated CoNiCrFeMn dual-phase high-entropy alloy: a molecular dynamics study, SY Shuang and YX Liang and C Yu and QH Kan and GZ Kang and X Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 015005 (2023). (DOI: 10.1088/1361-651X/aca4ed) (abstract)
Buckling instability and compressive deformation of Ni-Co-Cr medium- entropy alloy nanotubes, YS Lu and TH Fang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 015007 (2023). (DOI: 10.1088/1361-651X/aca7d7) (abstract)
Impact of supercooled liquid structures on the crystallization processes of amorphous Ge, S Nagaoka and C Tahara and M Ishimaru, APPLIED PHYSICS EXPRESS, 16, 015501 (2023). (DOI: 10.35848/1882-0786/aca87a) (abstract)
Study of the pressure effect on the thermodiffusion behavior in multicomponent n-alkane mixtures by using non-equilibrium molecular dynamics, XY Chen and B Liu and RQ Liang and S Xiao, PHYSICA SCRIPTA, 98, 015411 (2023). (DOI: 10.1088/1402-4896/acab90) (abstract)
Atomistic simulations of mechanical characteristics dependency on relative density, grain size, and temperature of nanoporous tungsten, YQ Hu and JF Xu and L Su and YH Zhang and SH Ding and R Xia, PHYSICA SCRIPTA, 98, 015715 (2023). (DOI: 10.1088/1402-4896/acadb7) (abstract)
Molecular Dynamics Simulation of NiTi Shape Memory Alloys Produced by Laser Powder Bed Fusion: Laser Parameters on Phase Transformation Behavior, GT Li and TY Yu and P Wu and MJ Chen, MATERIALS, 16, 409 (2023). (DOI: 10.3390/ma16010409) (abstract)
Atomistic study on the nano-scratch mechanism of CoCrFeMnNi high- entropy alloy at different morphology densities, B Wang and R Luo and Q Wang and HD Liu, MATERIALS RESEARCH EXPRESS, 10, 016503 (2023). (DOI: 10.1088/2053-1591/acac62) (abstract)
Expansion of Single Chains Released from a Spherical Cavity, CC Chu and PY Hsiao, POLYMERS, 15, 198 (2023). (DOI: 10.3390/polym15010198) (abstract)
Molecular Dynamics Insight into the CO2 Flooding Mechanism in Wedge-Shaped Pores, L Wang and W Lyu and ZM Ji and S Liu and HX Fang and XK Yue and SX Wei and SY Liu and ZJ Wang and XQ Lu, MOLECULES, 28, 188 (2023). (DOI: 10.3390/molecules28010188) (abstract)
Morphology of Polymer Brushes in the Presence of Attractive Nanoparticles: Effects of Temperature, AE Nasrabad and R Laghaei and RD Coalson, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 832 (2023). (DOI: 10.3390/ijms24010832) (abstract)
The Impact of the Temperature Control Strategy in Steady-State Virtual Vacuum Simulation on the Spontaneous Evaporation Rate and Corresponding Evaporation Coefficient, G Skarbalius and A Dziugys and E Misiulis and R Navakas, APPLIED SCIENCES-BASEL, 13, 256 (2023). (DOI: 10.3390/app13010256) (abstract)
Prediction of flexoelectricity in BaTiO3 using molecular dynamics simulations, L Zhou and XL Zhang and YY Cao and F Zheng and H Gao and HF Liu and Z Ma, CHINESE PHYSICS B, 32, 017701 (2023). (DOI: 10.1088/1674-1056/ac70be) (abstract)
Coarse-Grained Molecular Dynamics Simulation of Polycarbonate Deformation: Dependence of Mechanical Performance by the Effect of Spatial Distribution and Topological Constraints, T Leelaprachakul and A Kubo and Y Umeno, POLYMERS, 15, 43 (2023). (DOI: 10.3390/polym15010043) (abstract)
Characterization of porosity in lack of fusion pores in selective laser melting using the wavefunction, C Zhang and QH Liao and XX Zhang and F Ma and MH Wu and Q Xu, MATERIALS RESEARCH EXPRESS, 10, 016501 (2023). (DOI: 10.1088/2053-1591/acaf24) (abstract)
An EAM potential for α-brass copper-zinc alloys: application to plasticity and fracture, A Clement and T Auger, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 015004 (2023). (DOI: 10.1088/1361-651X/aca4ec) (abstract)
A texture connection model of as-extruded magnesium alloy in semi-solid partial remelting process, XH Zhang and JQ Li and XD Ran and Q Chen, JOURNAL OF MATERIALS SCIENCE, 58, 1330-1344 (2023). (DOI: 10.1007/s10853-022-08065-z) (abstract)
Theoretical and experimental studies of nucleation and interface structure between carbon nanotubes and metals, GJ Wang and YY Zhang and L Zhu and YJ Ma and SM Zhang and ZF Huang and ZH Cao and XK Meng, JOURNAL OF MATERIALS SCIENCE, 58, 1086-1098 (2023). (DOI: 10.1007/s10853-022-08080-0) (abstract)
Effect of Pore Defects on Uniaxial Mechanical Properties of Bulk Hexagonal Hydroxyapatite: A Molecular Dynamics Study, AD Snyder and I Salehinia, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24, 1535 (2023). (DOI: 10.3390/ijms24021535) (abstract)
Structure and Mechanical Properties of a Porous Polymer Material via Molecular Dynamics Simulations, SC Volpe and D Leporini and F Puosi, POLYMERS, 15, 358 (2023). (DOI: 10.3390/polym15020358) (abstract)
Atomic Mechanisms of Crystallization in Nano-Sized Metallic Glasses, DH Xu and ZM Wang and L Chen and T Thaiyanurak, CRYSTALS, 13, 32 (2023). (DOI: 10.3390/cryst13010032) (abstract)
Molecular Dynamics Study of Interdiffusion for Cubic and Hexagonal SiC/Al Interfaces, M Tahani and E Postek and T Sadowski, CRYSTALS, 13, 46 (2023). (DOI: 10.3390/cryst13010046) (abstract)
Computational Study of the Physical Properties of a High Temperature Molten Salt Mixture of FLiNaK and CeF3, A Galashev, APPLIED SCIENCES-BASEL, 13, 1085 (2023). (DOI: 10.3390/app13021085) (abstract)
Design of Nanostructured Surfaces for Efficient Condensation by Controlling Condensation Modes, Q Che and FH Wang and X Zhao, MICROMACHINES, 14, 50 (2023). (DOI: 10.3390/mi14010050) (abstract)
Initiation and Mechanisms of Plasticity in Bimetallic Al-Cu Composite, VS Krasnikov and AE Mayer, METALS, 13, 102 (2023). (DOI: 10.3390/met13010102) (abstract)
Molecular Dynamics Study on Hugoniot State and Mie-Gruneisen Equation of State of 316 Stainless Steel for Hydrogen Storage Tank, L Yang and HZ Wang and MH Chi and XG Zeng and YT Wang and P Zhao, MATERIALS, 16, 628 (2023). (DOI: 10.3390/ma16020628) (abstract)
Molecular Dynamics Study on Crack Propagation in Al Containing Mg-Si Clusters Formed during Natural Aging, S Lee and H Kang and D Bae, MATERIALS, 16, 883 (2023). (DOI: 10.3390/ma16020883) (abstract)
Different roles of surfaces' interaction on lattice mismatched/matched surfaces in facilitating ice nucleation, XH Fu and X Zhou, CHINESE PHYSICS B, 32, 028202 (2023). (DOI: 10.1088/1674-1056/aca202) (abstract)
A Guide to In Silico Drug Design, YQ Chang and BA Hawkins and JJ Du and PW Groundwater and DE Hibbs and FL Lai, PHARMACEUTICS, 15, 49 (2023). (DOI: 10.3390/pharmaceutics15010049) (abstract)
Transition of catalytic recombination pathways on silica-based thermal protection materials at different temperatures using reactive molecular dynamics method, Q Li and XF Yang and W Dong and ZY Wang and YX Du and YW Gui, PHYSICS OF FLUIDS, 35, 012105 (2023). (DOI: 10.1063/5.0123715) (abstract)
Interfacial Characteristics of Graphene-Reinforced Iron Composites: A Molecular Dynamics Study, MM Song and JF Jin and L Wang and SJ Li and HM Wang and S Tang and Q Peng, CRYSTALS, 13, 27 (2023). (DOI: 10.3390/cryst13010027) (abstract)
Simulation of powder spreading of functionally graded materials in powder bed fusion additive manufacturing, L Wang and ER Li and ZY Zhou and BC Zhang and AB Yu, ACTA MECHANICA SINICA, 39, 722255 (2023). (DOI: 10.1007/s10409-022-22255-x) (abstract)
Realistic simulation of thermoelectric characteristics of organic semiconductors based on electronic structure calculations, M Ohno and K Shimizu and S Watanabe, APPLIED PHYSICS EXPRESS, 16, 011005 (2023). (DOI: 10.35848/1882-0786/acaaee) (abstract)
Simulation of a strong steady-state plasma shock in a warm dense matter regime, BD Keenan and CD Smith and D Livescu and J Haack and RS Pavel, PHYSICS OF PLASMAS, 30, 012706 (2023). (DOI: 10.1063/5.0129941) (abstract)
Model studies on motion of respiratory droplets driven through a face mask, R Karmakar and A Ghosal and J Chakrabarti, EPL, 141 (2023). (DOI: 10.1209/0295-5075/acaf9f) (abstract)
Analysis of the Structure and the Thermal Conductivity of Semi- Crystalline Polyetheretherketone/Boron Nitride Sheet Composites Using All-Atom Molecular Dynamics Simulation, Y Oh and KJ Bae and Y Kim and JS Yu, POLYMERS, 15, 450 (2023). (DOI: 10.3390/polym15020450) (abstract)
Classical nucleation theory and molecular dynamics simulation: Cavitation, KR Protsenko and VG Baidakov, PHYSICS OF FLUIDS, 35, 014111 (2023). (DOI: 10.1063/5.0134778) (abstract)
Probing the Influence of Surface Chemical Functionalization on Graphene Nanoplatelets-Epoxy Interfacial Shear Strength Using Molecular Dynamics, H Al Mahmud and SU Patil and MS Radue and GM Odegard, NANOMATERIALS, 13, 287 (2023). (DOI: 10.3390/nano13020287) (abstract)
Effect of Vacancy Defect Content on the Interdiffusion of Cubic and Hexagonal SiC/Al Interfaces: A Molecular Dynamics Study, M Tahani and E Postek and L Motevalizadeh and T Sadowski, MOLECULES, 28, 744 (2023). (DOI: 10.3390/molecules28020744) (abstract)
Comparative studies of interatomic potentials for modeling point defects in wurtzite GaN, HP Lei and J Chen and P Ruterana, AIP ADVANCES, 13, 015015 (2023). (DOI: 10.1063/5.0127110) (abstract)
How to accurately predict nanoscale flow: Theory of single-phase or two-phase?, CZ Sun and RF Zhou and BF Bai, PHYSICS OF FLUIDS, 35, 012013 (2023). (DOI: 10.1063/5.0134510) (abstract)
The Effect of Glass Structure on the Luminescence Spectra of Sm3+-Doped Aluminosilicate Glasses, A Herrmann and M Zekri and R Maalej and C Rüssel, MATERIALS, 16, 564 (2023). (DOI: 10.3390/ma16020564) (abstract)
Molecular dynamics simulation of Wenzel-state nanodroplets: Evaporation on heated substrates with different rough structures, LS Bi and B Liu and ZS Zhu and PE Theodorakis and HX Hu and ZR Li, PHYSICS OF FLUIDS, 35, 012015 (2023). (DOI: 10.1063/5.0135583) (abstract)
Atomistic simulations for investigation of substrate effects on lipid in-source fragmentation in secondary ion mass spectrometry, MJ Taylor and H Kim and W Kew and A Andersen and A Bhattacharjee and MH Engelhard and CR Anderton, BIOINTERPHASES, 18, 011003 (2023). (DOI: 10.1116/6.0002298) (abstract)
Inverse Hall-Petch Behavior in Nanocrystalline Aluminum Using Molecular Dynamics, AM Barboza and LCR Aliaga and IN Bastos, INGENIERIA E INVESTIGACION, 43, e93635 (2023). (DOI: 10.15446/ing.investig.93635) (abstract)
Molecular dynamics simulation of energy transfer in reaction process near supported nanoparticle catalyst, Y Fujii and K Fujiwara and S Tsushima and M Shibahara, JOURNAL OF THERMAL SCIENCE AND TECHNOLOGY, 18, 22-00384 (2023). (DOI: 10.1299/jtst.22-00384) (abstract)
Interatomic potentials: achievements and challenges, MH Müser and SV Sukhomlinov and L Pastewka, ADVANCES IN PHYSICS-X, 8, 2093129 (2023). (DOI: 10.1080/23746149.2022.2093129) (abstract)
PREDICTIVE MODELING OF INORGANIC 3C-SiC FRICTION MATERIALS USING MOLECULAR DYNAMICS SIMULATION, YZ Zhang and C LeNeave and YB Yi, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 21, 35-55 (2023). (abstract)
Formation of carbon and oxygen rich surface layer on high purity magnesium by atmospheric carbon dioxide plasma, GG Jang and S Yeom and JK Keum and M Yoon and H Meyer and YF Su and JH Jun, JOURNAL OF MAGNESIUM AND ALLOYS, 11, 88-99 (2023). (DOI: 10.1016/j.jma.2022.10.008) (abstract)
Molecular Dynamics Simulation on Effect of Nano-Twin and Fe Doping on Mechanical Properties of SLM-Al, QA Zeng and LJ Wang and T Chen and WU Jiang, RARE METAL MATERIALS AND ENGINEERING, 52, 145-152 (2023). (abstract)
Influence of Particle Size and Interface Atom Adjustment on the Strength of SiC/Al Composite, W He and H Wu and DG Li and LM Wang and SN Chen and JS Yan and W Xiao and H Yang, RARE METAL MATERIALS AND ENGINEERING, 52, 139-144 (2023). (abstract)
Free Energy Methods for the Description of Molecular Processes, C Chipot, ANNUAL REVIEW OF BIOPHYSICS, 52, 113-138 (2023). (DOI: 10.1146/annurev- biophys-062722-093258 biophys-062722-093258) (abstract)
DEVELOPMENT OF COARSE-GRAINED MODELS OF LIQUID WATER BY DEEP NEURAL NETWORKS FOR SIMULATING ACOUSTIC VIBRATIONS OF NANOSTRUCTURES IN AQUEOUS ENVIRONMENT, ZW Yu and Y Gan and YG Shen, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 21, 37-49 (2023). (abstract)
Multiscale Hybrid Modeling of Proteins in Solvent: SARS-CoV2 Spike Protein as Test Case for Lattice Boltzmann-All Atom Molecular Dynamics Coupling, M Lauricella and L Chiodo and F Bonaccorso and M Durve and A Montessori and A Tiribocchi and A Loppini and S Filippi and S Succi, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 33, 57-76 (2023). (DOI: 10.4208/cicp.OA-2022-0046) (abstract)
MOLECULAR STUDY OF CORE-SHELL RATIO EFFECT ON THERMOPHYSICAL PROPERTIES OF SIO2@AU-WATER NANOFLUID, SFM Noraldeen and J Lu and LP Zhou, JOURNAL OF ENHANCED HEAT TRANSFER, 30, 19-38 (2023). (abstract)
LONGITUDINAL THERMAL CONDUCTIVITY OF Cu-SWCNT CORE-SHELL NANOWIRE: MOLECULAR DYNAMICS SIMULATIONS, K Toprak and Y Bayazitoglu, HEAT TRANSFER RESEARCH, 54, 77-89 (2023). (DOI: 10.1615/HeatTransRes.2022044425) (abstract)
Scalable Empirical Dynamic Modeling With Parallel Computing and Approximate k-NN Search, K Takahashi and K Ichikawa and J Park and GM Pao, IEEE ACCESS, 11, 68171-68183 (2023). (DOI: 10.1109/ACCESS.2023.3289836) (abstract)
Suntulip: New Tool to Simulate Solar Cells, J Gulomov and O Accouche and B Neji and J Ziyoitdinov, IEEE ACCESS, 11, 102140-102148 (2023). (DOI: 10.1109/ACCESS.2023.3315593) (abstract)
Implementation of Atomic Stress Calculations with Artificial Neural Network Potentials, I Lobzenko and T Tsuru and H Mori and D Matsunaka and Y Shiihara, MATERIALS TRANSACTIONS, 64, 2481-2488 (2023). (DOI: 10.2320/matertrans.MT-M2023093) (abstract)
RANDOM BATCH SUM-OF-GAUSSIANS METHOD FOR MOLECULAR DYNAMICS SIMULATIONS OF PARTICLE SYSTEMS, JY Liang and ZL Xu and Q Zhou, SIAM JOURNAL ON SCIENTIFIC COMPUTING, 45, B591-B617 (2023). (DOI: 10.1137/22M1497201) (abstract)
Corrosive Influence of Carbon Dioxide on Crack Initiation in Quartz: Comparison With Liquid Water and Vacuum Environments, F Simeski and M Ihme, JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 128 (2023). (DOI: 10.1029/2022JB025624) (abstract)
BOTTOM-UP TRANSIENT TIME MODELS IN COARSE-GRAINING MOLECULAR SYSTEMS, G Baxevani and V Harmandaris and E Kalligiannaki and I Tsantili, MULTISCALE MODELING & SIMULATION, 21, 1746-1774 (2023). (DOI: 10.1137/23M1548451) (abstract)
Inhibition of Heterogeneous Nucleation in Water by Hydrogel Coating, SY Li and PP Zhu and YT Xue and L Wang and TW Wong and XX Yang and HF Zhou and TF Li and W Yang, RESEARCH, 6, 0190 (2023). (DOI: 10.34133/research.0190) (abstract)
Machine-Learning Based Multi-Scale Simulation for Polymer Melt Spinning Process, Y Xu and S Miyamoto and T Taniguchi, NIHON REOROJI GAKKAISHI, 51, 281-294 (2023). (DOI: 10.1678/rheology.51.281) (abstract)
Interfacial role of Ionic liquids in CO2 electrocatalytic Reduction: A mechanistic investigation, S Guo and YW Liu and YL Wang and K Dong and XP Zhang and SJ Zhang, CHEMICAL ENGINEERING JOURNAL, 457, 141076 (2023). (DOI: 10.1016/j.cej.2022.141076) (abstract)
Surface and size effects on the mechanical response of plates with a view to porous materials, G Pijaudier-Cabot and D Toussaint and G Hantal and R Vermorel, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 98, 104903 (2023). (DOI: 10.1016/j.euromechsol.2022.104903) (abstract)
Combined Mixing and Dynamical Origins of Tg Alterations Near Polymer- Polymer Interfaces, A Ghanekarade and DS Simmons, MACROMOLECULES, 56, 379-392 (2023). (DOI: 10.1021/acs.macromol.2c01621) (abstract)
Development of Highly Efficient Dual-Purpose Gas Hydrate and Corrosion Inhibitors for Flow Assurance Application: An Experimental and Computational Study, M Omidvar and LW Cheng and A Farhadian and A Berisha and A Rahimi and FL Ning and H Kumar and K Peyvandi and MR Nabid, ENERGY & FUELS, 37, 1006-1021 (2023). (DOI: 10.1021/acs.energyfuels.2c03454) (abstract)
Breakdown of the Nernst-Einstein relation in carbon nanotube porins, ZW Li and RP Misra and YH Li and YC Yao and SD Zhao and YL Zhang and YF Chen and D Blankschtein and A Noy, NATURE NANOTECHNOLOGY, 18, 177-+ (2023). (DOI: 10.1038/s41565-022-01276-0) (abstract)
Single core and multicore aggregates from a polymer mixture: A dissipative particle dynamics study, SJ Nikkhah and M Sammalkorpi, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 635, 231-241 (2023). (DOI: 10.1016/j.jcis.2022.12.119) (abstract)
Computational Biomaterials: Computational Simulations for Biomedicine, XY Dai and Y Chen, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202204798) (abstract)
Controllable Transition Metal-Directed Assembly of Mo2O2S22+Building Blocks into Smart Molecular Humidity-Responsive Actuators, B Li and XZ Duan and DM Cheng and XY Chen and ZX Gao and WB Ren and KZ Shao and HY Zang, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 2243-2251 (2023). (DOI: 10.1021/jacs.2c10225) (abstract)
Charge Transport Measured Using the EGaIn Junction through Self- Assembled Monolayers Immersed in Organic Liquids, Y Li and SE Root and L Belding and J Park and HJ Yoon and C Huang and M Baghbanzadeh and GM Whitesides, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 407-424 (2023). (DOI: 10.1021/acs.jpcb.2c07901) (abstract)
Precipitation behavior and microstructural evolution during thermo- mechanical processing of precipitation hardened Cu-Hf based alloys, YH Jiang and XD Zhang and PT Cai and PT Li and F Cao and F Gao and SH Liang, ACTA MATERIALIA, 245, 118659 (2023). (DOI: 10.1016/j.actamat.2022.118659) (abstract)
Membrane formation by thermally induced phase separation: Materials, involved parameters, modeling, current efforts and future directions, WZ Ma and Z Zhou and N Ismail and E Tocci and A Figoli and M Khayet and T Matsuura and ZL Cui and N Tavajohi, JOURNAL OF MEMBRANE SCIENCE, 669, 121303 (2023). (DOI: 10.1016/j.memsci.2022.121303) (abstract)
Wetting characteristics of ethane droplet-A molecular dynamics study, WH Cai and ZY He and JX Wang and ZX Wang and Q Li and Y Wang, JOURNAL OF MOLECULAR LIQUIDS, 371, 121115 (2023). (DOI: 10.1016/j.molliq.2022.121115) (abstract)
Study on mechanisms of methane/hydrogen blended combustion using reactive molecular dynamics simulation, XT Liu and M Zhao and MY Feng and YJ Zhu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 1625-1635 (2023). (DOI: 10.1016/j.ijhydene.2022.10.050) (abstract)
Nanoscale deformation of crystalline metals: Experiments and simulations, BZ Wu and YP Wu and YY Pan and Z Liu, INTERNATIONAL JOURNAL OF PLASTICITY, 161, 103501 (2023). (DOI: 10.1016/j.ijplas.2022.103501) (abstract)
Effects of cracking on the deformation anisotropy of GaAs with different crystal orientations during scratching using molecular dynamics simulations, BZ Li and JY Li and JH Xu and T Xuan and WA Fan, TRIBOLOGY INTERNATIONAL, 179, 108200 (2023). (DOI: 10.1016/j.triboint.2022.108200) (abstract)
On the configuration of the graphene/carbon nanotube/graphene van der Waals heterostructure, TY Xu and JW Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 5066-5072 (2023). (DOI: 10.1039/d2cp04797g) (abstract)
Mechanism for the adsorption of Per- and polyfluoroalkyl substances on kaolinite: Molecular dynamics modeling, ZW Ke and SJ Wei and P Shen and YM Chen and YC Li, APPLIED CLAY SCIENCE, 232, 106804 (2023). (DOI: 10.1016/j.clay.2022.106804) (abstract)
Investigation on gas/water two-phase flow in quartz nanopores from molecular perspectives, FT Lyu and ZF Ning and ZJ Jia and ZQ Mu and WT Zhang and B Liu, JOURNAL OF MOLECULAR LIQUIDS, 371, 121145 (2023). (DOI: 10.1016/j.molliq.2022.121145) (abstract)
Phonon transport in two-dimensional carbon-boron material and heterointerfaces, ZQ Wang and M An and KL Zhang and DS Chen and XH Sun and X Wang and YJ Yuan and JW Shi and JC Wu, SURFACES AND INTERFACES, 36, 102603 (2023). (DOI: 10.1016/j.surfin.2022.102603) (abstract)
Thermophysical properties of n-dodecane over a wide temperature and pressure range via molecular dynamics simulations with modification methods, ZX He and YY Shen and CQ Wang and YZ Zhang and Q Wang and M Gavaises, JOURNAL OF MOLECULAR LIQUIDS, 371, 121102 (2023). (DOI: 10.1016/j.molliq.2022.121102) (abstract)
Nanodroplet wetting and electrowetting behavior on liquid-infused surfaces: A molecular simulation study, XD He and J Li and YX Guan and ZY Wang, JOURNAL OF MOLECULAR LIQUIDS, 371, 121157 (2023). (DOI: 10.1016/j.molliq.2022.121157) (abstract)
Lactate-based ionic liquids as chiral solvents for cellulose, J Radicke and E Roos and D Sebastiani and M Brehm and J Kressler, JOURNAL OF POLYMER SCIENCE, 61, 372-384 (2023). (DOI: 10.1002/pol.20220687) (abstract)
Molecular dynamics simulations of reactive neutral chemistry in an argon-methane plasma, GO Kandjani and P Brault and M Mikikian and G Tetard and A Michau and K Hassouni, PLASMA PROCESSES AND POLYMERS, 20 (2023). (DOI: 10.1002/ppap.202200192) (abstract)
Probing the Na+/Li+-ions Insertion Mechanism in an Aqueous Mixed-Ion Rechargeable Batteries with NASICON- NaTi2(PO4)3 Anode and Olivine- LiFePO4 Cathode, A Venkatesha and D Seth and RM Varma and S Das and M Agarwal and MA Haider and AJ Bhattacharyya, CHEMELECTROCHEM, 10 (2023). (DOI: 10.1002/celc.202201013) (abstract)
Molecular dynamics simulation studies on tensile mechanical properties of zirconium nanowire: effect of temperature, diameter, and strain rate, S Barik and SS Sarangi, MOLECULAR SIMULATION, 49, 377-385 (2023). (DOI: 10.1080/08927022.2022.2159997) (abstract)
A molecular dynamics simulation-based laser melting behavior analysis for Ti-Al binary alloy, L Wang and YR Chen and XH Xia and ZL Zhang and T Wang and H Zhang, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 37, 2350196 (2023). (DOI: 10.1142/S0217979223501965) (abstract)
Atomistic insights into migration mechanism of graphene-based membranes on soil mineral phases, J Cao and Y Yang and JR Chai and PW Wu and T Liang and ZG Xu and Y Qin, CHEMOSPHERE, 313, 137617 (2023). (DOI: 10.1016/j.chemosphere.2022.137617) (abstract)
Molecular dynamics simulation on crystal defects of single-crystal silicon during elliptical vibration cutting, CL Liu and S To and XX Sheng and JF Xu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 244, 108072 (2023). (DOI: 10.1016/j.ijmecsci.2022.108072) (abstract)
Redispersion mechanisms of 2D nanosheets: combined role of intersheet contact and surface chemistry, B Liu and JY Zhang and Q Han and YF Shu and L Wang and H Li and L Li and ZY Wang, NANOSCALE, 15, 3159-3168 (2023). (DOI: 10.1039/d2nr05471j) (abstract)
Origin of the nucleation preference of coherent and semicoherent nanoprecipitates in Al-Cu alloys based on atomistically informed classical nucleation theory, HT Liao and H Kimizuka and H Miyoshi and S Ogata, JOURNAL OF ALLOYS AND COMPOUNDS, 938, 168559 (2023). (DOI: 10.1016/j.jallcom.2022.168559) (abstract)
Molecular dynamics study of corrosion behavior of iron with vacancies exposed to lead-bismuth eutectic, LM Chen and S Xu and XX He and QL Cao and BS Li, MATERIALS AND CORROSION-WERKSTOFFE UND KORROSION, 74, 793-802 (2023). (DOI: 10.1002/maco.202213375) (abstract)
Using molecular dynamics to simulate realistic structures of nitrocellulose of different nitration levels, C Gibbon and P Di Pietro and M Storr and D Broughton and CK Skylaris, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 3190-3198 (2023). (DOI: 10.1039/d2cp05550c) (abstract)
The vibrational entropy spectra of grain boundary segregation in polycrystals, N Tuchinda and CA Schuh, ACTA MATERIALIA, 245, 118630 (2023). (DOI: 10.1016/j.actamat.2022.118630) (abstract)
Decomposition mechanism of 1,3,5-trinitro-2,4,6-trinitroaminobenzene under thermal and shock stimuli using ReaxFF molecular dynamics simulations, J Jiang and HR Wang and FQ Zhao and SY Xu and XH Ju, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 3799-3805 (2023). (DOI: 10.1039/d2cp05509k) (abstract)
Prediction of the melting curve and phase diagram for CaO using newly developed interatomic potentials, XW Wang and XW Sun and T Song and JH Tian and ZJ Liu, VACUUM, 209, 111717 (2023). (DOI: 10.1016/j.vacuum.2022.111717) (abstract)
Simulation study on uniaxial tensile mechanical and thermal properties of rhenium tungsten alloys, LF Zhou and YH Li, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 535, 247-254 (2023). (DOI: 10.1016/j.nimb.2022.12.015) (abstract)
From Molecule to Device: Prediction and Validation of the Optical Orientation of Iridium Phosphors in Organic Light-Emitting Diodes, C Degitz and M Schmid and F May and J Pfister and A Auch and W Brütting and W Wenzel, CHEMISTRY OF MATERIALS, 35, 295-303 (2023). (DOI: 10.1021/acs.chemmater.2c03177) (abstract)
Decomposition mechanism of hydrofluorocarbon (HFC-245fa) in supercritical water: A ReaxFF-MD and DFT study, W Yu and QB Li and C Liu and L Liu and XX Xu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 864-878 (2023). (DOI: 10.1016/j.ijhydene.2022.10.013) (abstract)
Thermodynamic and Kinetic Effects of Quaternary Ammonium and Phosphonium Ionic Liquids on CO2 Hydrate Formation, LY Wang and Y Chen and YL Xu and YJ Zhang and Y Li and Y Wang and JP Wei and TX Chu, ACS OMEGA, 8, 1191-1205 (2023). (DOI: 10.1021/acsomega.2c06621) (abstract)
Significant enhancement in hydrogen evolution rate of 2D bismuth oxychloride lamellar membrane photocatalyst with cellulose nanofibers, WM Zhou and ZQ Wang and HQ Huang and YT Wu and AA Alothman and M Ouladsmane and Y Yamauchi and XT Xu and M An and LW Wang and ZH Yuan, CHEMICAL ENGINEERING JOURNAL, 456, 140933 (2023). (DOI: 10.1016/j.cej.2022.140933) (abstract)
ReaxFF molecular dynamics simulation of nickel catalysed gasification of cellulose in supercritical water, MW Yu and C Chen and ZH Xing and X Jiang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 48, 123-137 (2023). (DOI: 10.1016/j.ijhydene.2022.09.202) (abstract)
Part geometry-driven crystallographic texture control in a 3D-printed austenitic steel - a strategy for near-monocrystalline microstructure generation, S Chandra and XP Tan and P Kumar and U Ramamurty, SCRIPTA MATERIALIA, 226, 115255 (2023). (DOI: 10.1016/j.scriptamat.2022.115255) (abstract)
Coupled effect of Cr and Al on interactions between a prismatic interstitial dislocation loop and an edge dislocation line in Fe-Cr-Al alloy, MS Yu and ZQ Wang and F Wang and W Setyawan and XH Long and Y Liu and LM Dong and N Gao and F Gao and XL Wang, ACTA MATERIALIA, 245, 118651 (2023). (DOI: 10.1016/j.actamat.2022.118651) (abstract)
Influence of lowering basal stacking fault energy on twinning behaviours, BQ Wei and WQ Wu and MY Gong and SW Yu and S Ni and M Song and J Wang, ACTA MATERIALIA, 245, 118637 (2023). (DOI: 10.1016/j.actamat.2022.118637) (abstract)
Evaluating the solid solution, local chemical ordering, and precipitation strengthening contributions in multi-principal-element alloys, J Li and XB Fu and H Feng and B Liu and PK Liaw and QH Fang, JOURNAL OF ALLOYS AND COMPOUNDS, 938, 168521 (2023). (DOI: 10.1016/j.jallcom.2022.168521) (abstract)
Systematic approach to thermophysical and mechanical properties of SiO2-B2O3-Na2O glasses using molecular dynamics simulations, MBM Toulou and PCM Fossati and CL Rountree, JOURNAL OF NON-CRYSTALLINE SOLIDS, 603, 122099 (2023). (DOI: 10.1016/j.jnoncrysol.2022.122099) (abstract)
An in situ inhibition strategy: Forming a physical barrier around ionic crosslinkers to toughen double-network hydrogels, NN Jian and JL Wang and L Zuo and K Zhang, MATERIALS & DESIGN, 225, 111522 (2023). (DOI: 10.1016/j.matdes.2022.111522) (abstract)
PB3Opt: Profile-based biased Bayesian optimization to select computing clusters on the cloud, TAS Camacho and VM do Rosario and OO Napoli and E Borin, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 35 (2023). (DOI: 10.1002/cpe.7540) (abstract)
Development of a nano-QSAR model for predicting the toxicity of nano- metal oxide mixtures to Aliivibrio fischeri, MJ Na and SH Nam and K Moon and J Kim, ENVIRONMENTAL SCIENCE-NANO, 10, 325-337 (2023). (DOI: 10.1039/d2en00672c) (abstract)
Self-flooding behaviors on the fuel cell catalyst surface: an in situ mechanism investigation, YZ Yang and JS Qin and KD Hu and L Luo and A Kumar and DJ Zhou and ZB Zhuang and H Li and XM Sun, ENERGY & ENVIRONMENTAL SCIENCE, 16, 491-501 (2023). (DOI: 10.1039/d2ee03120e) (abstract)
TBPLaS: A tight-binding package for large-scale simulation, YH Li and Z Zhan and XH Kuang and YG Li and SJ Yuan, COMPUTER PHYSICS COMMUNICATIONS, 285, 108632 (2023). (DOI: 10.1016/j.cpc.2022.108632) (abstract)
Effects of atomic size misfit on dislocation mobility in FCC dense solid solution: Atomic simulations and phenomenological modeling, Y Tian and F Chen and ZS Cui and X Tian, INTERNATIONAL JOURNAL OF PLASTICITY, 160, 103504 (2023). (DOI: 10.1016/j.ijplas.2022.103504) (abstract)
Behavior of the aqueous sodium chloride solutions from molecular simulations and theories, JH Tong and BL Peng and GM Kontogeorgis and XD Liang, JOURNAL OF MOLECULAR LIQUIDS, 371, 121086 (2023). (DOI: 10.1016/j.molliq.2022.121086) (abstract)
Understanding the Structure and Rheology of Galactomannan Solutions with Coarse-Grained Modeling, JJD Pablo and HY Liang and MA Webb and M Chawathe and D Bendejacq, MACROMOLECULES, 56, 177-187 (2023). (DOI: 10.1021/acs.macromol.2c01781) (abstract)
Thermal Transport Properties of Sulfur-Loaded Carbon-Based Nanotubes and Composite Sulfur Cathodes in Lithium-Sulfur Batteries, JR Song and ZH Xu and XH Xu and XG Liang and XD He, ACS APPLIED MATERIALS & INTERFACES, 15, 1817-1826 (2023). (DOI: 10.1021/acsami.2c17259) (abstract)
Enhancing pressure consistency and transferability of structure-based coarse-graining, JH Tang and T Kobayashi and HD Zhang and K Fukuzawa and S Itoh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 2256-2264 (2023). (DOI: 10.1039/d2cp04849c) (abstract)
Further decrease of the thermal conductivity of superlattice through embedding nanoparticle, YG Liu and YT Li and KB Shen and YJ Qiu and J Xie, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 203, 123789 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2022.123789) (abstract)
Characterization of graphene reinforced 3C-SiC composite as a metal- free friction material using molecular dynamics simulation, YZ Zhang and K Koranteng and YB Yi, COMPUTATIONAL MATERIALS SCIENCE, 218, 111973 (2023). (DOI: 10.1016/j.commatsci.2022.111973) (abstract)
Molecular insight into structural and mechanical properties of Halloysite structure, MH Pebdani, COMPUTATIONAL MATERIALS SCIENCE, 218, 111948 (2023). (DOI: 10.1016/j.commatsci.2022.111948) (abstract)
Atomistic insights into stress corrosion cracking of ?-Fe in supercritical water: The coupling effect of hydrogen embrittlement and intergranular corrosion, Y Huang and ZX Liu and M Song and ML Zhang and CW Hu and QT Wang and HQ Deng, COMPUTATIONAL MATERIALS SCIENCE, 218, 111991 (2023). (DOI: 10.1016/j.commatsci.2022.111991) (abstract)
Modeling experimental low energy ion scattering multi-angle maps with molecular FAN, CS Wong and RD Kolasinski and JA Whaley, SURFACE SCIENCE, 729, 122229 (2023). (DOI: 10.1016/j.susc.2022.122229) (abstract)
Investigation of unified impact of Ti adatom and N doping on hydrogen gas adsorption capabilities of defected graphene sheets, N Luhadiya and V Choyal and SI Kundalwal and SK Sahu, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 119, 108399 (2023). (DOI: 10.1016/j.jmgm.2022.108399) (abstract)
Molecular dynamics simulation of tensile deformation behavior of single-crystal Fe-Cr-Al before and after irradiation, TZ Ye and ZT Wang and YW Wu and J Zhang and P Chen and MJ Wang and WX Tian and GH Su and SZ Qiu, JOURNAL OF MATERIALS RESEARCH, 38, 828-840 (2023). (DOI: 10.1557/s43578-022-00867-w) (abstract)
Pair distribution function analysis driven by atomistic simulations: Application to microwave radiation synthesized TiO2 and ZrO2, SY Zhang and J Gong and DZ Xiao and BR Jayan and AJH McGaughey, COMPUTATIONAL MATERIALS SCIENCE, 218, 111964 (2023). (DOI: 10.1016/j.commatsci.2022.111964) (abstract)
The significance and effectiveness of combining integrated photovoltaic systems and biomaterials to improve renewable energy utilization in the built environment via molecular dynamics method, M Ben Henda and M Jebli and RN Dara and QH Le, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 148, 15-21 (2023). (DOI: 10.1016/j.enganabound.2022.12.018) (abstract)
Lithium-Doped Barium Titanate as Advanced Cells of ReRAMs Technology, N Ertekin and S Rezaee, JOURNAL OF ELECTRONIC MATERIALS, 52, 1575-1589 (2023). (DOI: 10.1007/s11664-022-10124-9) (abstract)
Applied-strain-promoted oxidation of Nickel: Insights from ReaxFF molecular dynamic simulation, YJ Ma and D Zhang and PR Zheng and WK Wu and H Li, COMPUTATIONAL MATERIALS SCIENCE, 218, 111992 (2023). (DOI: 10.1016/j.commatsci.2022.111992) (abstract)
Revealing the improved stability of amorphous boron-nitride upon carbon doping, O Kaya and L Colombo and A Antidormi and MR Lanza and S Roche, NANOSCALE HORIZONS, 8, 361-367 (2023). (DOI: 10.1039/d2nh00520d) (abstract)
Anomalous wrinkle propagation in polycrystalline graphene with tilt grain boundaries, ZH Zhao and YF Wang and CG Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 3681-3694 (2023). (DOI: 10.1039/d2cp05067f) (abstract)
Computational Design of Antimicrobial Active Surfaces via Automated Bayesian Optimization, HF Zhai and JJ Yeo, ACS BIOMATERIALS SCIENCE & ENGINEERING, 9, 269-279 (2023). (DOI: 10.1021/acsbiomaterials.2c01079) (abstract)
Load versus displacement-controlled nanocompression: Insights from atomistic simulations, H Iteney and TW Cornelius and O Thomas and J Amodeo, SCRIPTA MATERIALIA, 226, 115245 (2023). (DOI: 10.1016/j.scriptamat.2022.115245) (abstract)
Effect of grain boundary atomic density and temperature on <110> symmetric tilt grain boundaries in tungsten: An atomistic study, H He and SY Ma and SQ Wang, JOURNAL OF NUCLEAR MATERIALS, 574, 154198 (2023). (DOI: 10.1016/j.jnucmat.2022.154198) (abstract)
Atomic-scale analysis of mechanical and wear characteristics of AlCoCrFeNi high entropy alloy coating on Ni substrate, DQ Doan and V Nguyen and TV Tran and MT Hoang, JOURNAL OF MANUFACTURING PROCESSES, 85, 1010-1023 (2023). (DOI: 10.1016/j.jmapro.2022.12.009) (abstract)
The hardening and softening mechanism governed by GB stability in nanograined metals: A molecular dynamics study, JL Liu and H Li and B Liu and LL Wang and JQ Zhou and F Zhang, MATERIALS TODAY COMMUNICATIONS, 34, 105160 (2023). (DOI: 10.1016/j.mtcomm.2022.105160) (abstract)
Recyclable Nacre-Like Aramid-Mica Nanopapers with Enhanced Mechanical and Electrical Insulating Properties, XF Pan and ZW Bao and WL Xu and HL Gao and B Wu and YB Zhu and GH Yu and JE Chen and SC Zhang and LB Li and HA Wu and XG Li and SH Yu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202210901) (abstract)
Ion-Induced Friction Reduction in Water Nanoflow over Graphene, Y Wang and YF Guo and WL Guo, ACTA MECHANICA SOLIDA SINICA, 36, 214-220 (2023). (DOI: 10.1007/s10338-022-00373-w) (abstract)
Effect of pore design on the mechanical properties of nanoporous high- entropy alloys, JJ Li and J Li and QY Zhao and YH Chen and J Chen, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 111, 106089 (2023). (DOI: 10.1016/j.ijrmhm.2022.106089) (abstract)
Neon-concentration dependent retarding effect on the recrystallization of irradiated tungsten: Experimental analysis and molecular dynamics simulation, T Wang and XY Wang and XL Ma and L Cheng and Y Yuan and WG Guo and K Xu and M Liu and ZY Xie and LP Guo and GH Lu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 139, 245-259 (2023). (DOI: 10.1016/j.jmst.2022.09.031) (abstract)
Molecular insights into migration of heavy metal ion in calcium silicate hydrate (CSH) surface and intra-CSH (Ca/Si=1.3), G Qiao and DS Hou and WJ Li and B Yin and Y Zhang and P Wang, CONSTRUCTION AND BUILDING MATERIALS, 365, 130097 (2023). (DOI: 10.1016/j.conbuildmat.2022.130097) (abstract)
Domain partitioning material point method for simulating shock in polycrystalline energetic materials, R Ma and WC Sun and CR Picu and T Sewell, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 404, 115815 (2023). (DOI: 10.1016/j.cma.2022.115815) (abstract)
Lightweight 3D Graphene Metamaterials with Tunable Negative Thermal Expansion, P He and T Du and KR Zhao and JQ Dong and YS Liang and QQ Zhang, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202208562) (abstract)
Deformation behavior of cell walls in an additively manufactured hybrid metallic foam, X Wang and BL Zheng and HM Chen and DX Liu and KH Yu and BE MacDonald and L Valdevit and LZ Sun and PH Cao and EJ Lavernia and JM Schoenung, ADDITIVE MANUFACTURING, 61, 103365 (2023). (DOI: 10.1016/j.addma.2022.103365) (abstract)
Effects of polybutylene terephthalate molecular weight and nanostructure size of copper surface on replication quality of nano- injection molding under practical condition: A molecular simulation study, YQ Jiao and WS Ma, COMPUTATIONAL MATERIALS SCIENCE, 218, 111981 (2023). (DOI: 10.1016/j.commatsci.2022.111981) (abstract)
Active responses of nanoparticle-polymer interface/interphase via the interfacial interaction redistribution, GT Wang and RJ Wang and CY Wang and C Tang and FL Zhang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 243, 108030 (2023). (DOI: 10.1016/j.ijmecsci.2022.108030) (abstract)
Molecular dynamics simulations of fluoroethylene carbonate and vinylene carbonate as electrolyte additives for Li-ion batteries, F Nazar and ST Moin, MOLECULAR SIMULATION, 49, 271-283 (2023). (DOI: 10.1080/08927022.2022.2157455) (abstract)
Effect of twin spacing on the mechanical behavior and deformation mechanism of nanotwinned Al, ZY Hou and S Zhou and Y Niu and FL Wang and PF Zou and G Shi and L Gao and KJ Dong, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 862, 144465 (2023). (DOI: 10.1016/j.msea.2022.144465) (abstract)
Structural stability evolutions of CH4 and CO2 hydrate-sand nanoparticle systems, PQ Cao, JOURNAL OF MOLECULAR LIQUIDS, 370, 121041 (2023). (DOI: 10.1016/j.molliq.2022.121041) (abstract)
A molecular dynamics study of laser melting of densely packed stainless steel powders, KY Peng and HH Huang and HM Xu and Y Kong and LB Zhu and ZF Liu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 243, 108034 (2023). (DOI: 10.1016/j.ijmecsci.2022.108034) (abstract)
The dynamic response of He bubble in bicrystal copper under uniaxial compression and tension, Q Zhu and JL Shao and P Wang, JOURNAL OF NUCLEAR MATERIALS, 574, 154200 (2023). (DOI: 10.1016/j.jnucmat.2022.154200) (abstract)
Machine learning based on-the-fly kinetic Monte Carlo simulations of sluggish diffusion in Ni-Fe concentrated alloys, WJ Huang and XM Bai, JOURNAL OF ALLOYS AND COMPOUNDS, 937, 168457 (2023). (DOI: 10.1016/j.jallcom.2022.168457) (abstract)
Predicting solubility and driving forces for crystallization using the absolute chemical potential route, V Khanna and MF Doherty and B Peters, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2022.2155595) (abstract)
Molecular Dynamics Study of Thermophysical and Mechanical Properties in Hydrated Lignin with Compositions Close to Softwood, JL Bregado and F Souto and AR Secchi and FW Tavares and V Calado, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 11, 238-255 (2023). (DOI: 10.1021/acssuschemeng.2c05264) (abstract)
Mechanisms of helium nanobubble growth and defect interactions in irradiated copper: A molecular dynamics study, AK Shargh and O Bosi and N Abdolrahim, JOURNAL OF NUCLEAR MATERIALS, 574, 154199 (2023). (DOI: 10.1016/j.jnucmat.2022.154199) (abstract)
Suspended water nanodroplets evaporation and its deviation from continuum estimations, EYM Ang and PC Wang and W Toh and TY Ng, JOURNAL OF MOLECULAR LIQUIDS, 370, 121034 (2023). (DOI: 10.1016/j.molliq.2022.121034) (abstract)
Twin boundary spacing and loading direction dependent tensile deformation of nano-twinned Al10(CrCoFeNi)90 high-entropy alloy: An atomic study, DS Yan and Z Yun and JJ Li, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 242, 108026 (2023). (DOI: 10.1016/j.ijmecsci.2022.108026) (abstract)
First-principles based deep neural network force field for molecular dynamics simulation of N-Ga-Al semiconductors, ZX Huang and QJ Wang and XY Liu and XJ Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 2349-2358 (2023). (DOI: 10.1039/d2cp04697k) (abstract)
Evaluation of ZIF-8 flexible force fields for structural and mechanical properties, E Acuna-Yeomans and JJ Gutierrez-Sevillano and S Calero and D Dubbeldam, MICROPOROUS AND MESOPOROUS MATERIALS, 348, 112406 (2023). (DOI: 10.1016/j.micromeso.2022.112406) (abstract)
Volumetric, UV-Visible, and computational analysis of molecular interactions between L-ascorbic acid and L-histidine in aqueous solutions, KD Amirchand and TS Banipal and YL Yang and V Singh, JOURNAL OF MOLECULAR LIQUIDS, 370, 120839 (2023). (DOI: 10.1016/j.molliq.2022.120839) (abstract)
Atomic scale network structure of a barium aluminosilicate glass doped with different concentrations of rare-earth ions explored by molecular dynamics simulations, B Charfi and M Zekri and A Herrmann and K Damak and R Maalej, COMPUTATIONAL MATERIALS SCIENCE, 218, 111965 (2023). (DOI: 10.1016/j.commatsci.2022.111965) (abstract)
Interfacial behaviors of the H2O+CO2+CH4+C10H22 system in three phase equilibrium: A combined molecular dynamics simulation and density gradient theory investigation, YF Yang and MFAC Ruslan and WW Zhu and GS Zhao and SY Sun, JOURNAL OF MOLECULAR LIQUIDS, 370, 121031 (2023). (DOI: 10.1016/j.molliq.2022.121031) (abstract)
Molecular dynamics-based analysis of the factors influencing the CO2 replacement of methane hydrate, WR Li and HB Xu and XL Ma and ZZ Dong and G Lei and SH Qian and X Wei and X Pan, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 119, 108394 (2023). (DOI: 10.1016/j.jmgm.2022.108394) (abstract)
A high-dimensional neural network potential for molecular dynamics simulations of condensed phase nickel and phase transitions, H Deng and J Comer and B Liu, MOLECULAR SIMULATION, 49, 263-270 (2023). (DOI: 10.1080/08927022.2022.2156561) (abstract)
Ultrastrong conductive in situ composite composed of nanodiamond incoherently embedded in disordered multilayer graphene, ZH Li and YJ Wang and MD Ma and HC Ma and WT Hu and X Zhang and ZW Zhuge and SS Zhang and K Luo and YF Gao and L Sun and AV Soldatov and YJ Wu and B Liu and BZ Li and P Ying and Y Zhang and B Xu and JL He and DL Yu and ZY Liu and ZS Zhao and YZ Yue and YJ Tian and XY Li, NATURE MATERIALS, 22, 42-+ (2023). (DOI: 10.1038/s41563-022-01425-9) (abstract)
High-entropy Fe-Cr-Ni-Co-(Cu) coatings produced by vacuum electro-spark deposition for marine and coastal applications, KA Kuptsov and MN Antonyuk and AN Sheveyko and AV Bondarev and SG Ignatov and PV Slukin and P Dwivedi and A Fraile and T Polcar and DV Shtansky, SURFACE & COATINGS TECHNOLOGY, 453, 129136 (2023). (DOI: 10.1016/j.surfcoat.2022.129136) (abstract)
Interaction between CA6-MA crucible and molten wrought Ni-based superalloys, YS Liu and YY Gao and EH Wang and GY Chen and EX Xu and F Zhao and YS Zhao and CH Li and XM Hou, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 43, 1714-1722 (2023). (DOI: 10.1016/j.jeurceramsoc.2022.11.050) (abstract)
Analyzing the effect of composition, density, and the morphology of the ?free? carbon phase on elastic moduli in silicon oxycarbide ceramics, S Haseen and P Kroll, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 43, 1432-1441 (2023). (DOI: 10.1016/j.jeurceramsoc.2022.11.025) (abstract)
Molecular Understanding on Migration and Recovery of Shale Gas/Oil Mixture through a Pore Throat, XY Hong and HY Xu and H Yu and X Jin and H Liu and FC Wang and HA Wu, ENERGY & FUELS, 37, 310-318 (2023). (DOI: 10.1021/acs.energyfuels.2c03315) (abstract)
Insights into interfacial thermal conductance in Bi2Te3-based systems for thermoelectrics, QX Pei and JY Guo and A Suwardi and G Zhang, MATERIALS TODAY PHYSICS, 30, 100953 (2023). (DOI: 10.1016/j.mtphys.2022.100953) (abstract)
Enhanced ion conductivity of "water-in-salt" electrolytes by nanochannel membranes, YQ Wang and XS Hao and Y Kang and MY Dong and Z Fang and Y Hu and HT Wang and XL Fan and YG Yan and ZZ Ye and XS Peng, JOURNAL OF MATERIALS CHEMISTRY A, 11, 1394-1402 (2023). (DOI: 10.1039/d2ta08244f) (abstract)
Low-cycle fatigue failure of MoS2 monolayer, P Liu and QX Pei and YW Zhang, EXTREME MECHANICS LETTERS, 58, 101942 (2023). (DOI: 10.1016/j.eml.2022.101942) (abstract)
Temperature dependent stacking fault free energy profiles and partial dislocation separation in FCC Cu, R Namakian and D Moldovan and TD Swinburne, COMPUTATIONAL MATERIALS SCIENCE, 218, 111971 (2023). (DOI: 10.1016/j.commatsci.2022.111971) (abstract)
Interfacial structure and dynamics of dihydroxybenzene isomers influenced by the inter-intra molecular interaction of substituents, A Barua and MS Rahman and A Sannyal and MS Khan and S Faraezi, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1220, 113979 (2023). (DOI: 10.1016/j.comptc.2022.113979) (abstract)
Dynamics of a spherical self-propelled tracer in a polymeric medium: interplay of self-propulsion, stickiness, and crowding, RS Yadav and C Das and R Chakrabarti, SOFT MATTER, 19, 689-700 (2023). (DOI: 10.1039/d2sm01626e) (abstract)
Crystal Orientation Effect on the Irradiation Mechanical Properties and Deformation Mechanism of a-Fe: Molecular Dynamic Simulations, X Huang and J Ding and K Song and SQ Lu and ZY Zhang and LS Wang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 32, 8063-8074 (2023). (DOI: 10.1007/s11665-022-07730-3) (abstract)
The effect of loading axes on deformation behavior of Cu/Al multilayer, WW Pang and K Xin and AS Liu and SY Yu and XT Feng, PHYSICS LETTERS A, 458, 128587 (2023). (DOI: 10.1016/j.physleta.2022.128587) (abstract)
Physicochemical and tribological comparison of bio- and halogen-based ionic liquid lubricants, MH Rahman and T Liu and T Macias and M Misra and M Patel and A Martini and PL Menezes, JOURNAL OF MOLECULAR LIQUIDS, 369, 120918 (2023). (DOI: 10.1016/j.molliq.2022.120918) (abstract)
A unified elasto-viscoplastic peridynamics model for brittle and ductile fractures under high-velocity impact loading, J Zhang and X Liu and QS Yang, INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 173, 104471 (2023). (DOI: 10.1016/j.ijimpeng.2022.104471) (abstract)
Design of elevated temperature phase change materials of carbonate- villiaumite eutectic mixtures: Method, validation, and application, FY Yang and Q Xu and YM Xuan and JR Liu and C Sun and QY Luo and XL Liu, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 251, 112155 (2023). (DOI: 10.1016/j.solmat.2022.112155) (abstract)
Rectification of confined soft vesicles containing active particles, MC Gandikota and A Cacciuto, SOFT MATTER, 19, 315-320 (2023). (DOI: 10.1039/d2sm01407f) (abstract)
Non-invasive improvement of machining by reversible electrochemical doping: A proof of principle with computational modeling on the example of lithiation of TiO2, A Sorkin and YF Guo and M Ihara and S Manzhos and H Wang, MATERIALS CHEMISTRY AND PHYSICS, 295, 127183 (2023). (DOI: 10.1016/j.matchemphys.2022.127183) (abstract)
An atomic scale study on self-interstitial formation and diffusion behaviors in TiVTa and TiVTaNb concentrated solid-solution alloys, YP Zhao and YK Dou and XF He and HQ Deng and LF Wang and W Yang, COMPUTATIONAL MATERIALS SCIENCE, 218, 111943 (2023). (DOI: 10.1016/j.commatsci.2022.111943) (abstract)
A machine-learning interatomic potential to understand primary radiation damage of silicon, HW Niu and JQ Zhao and HY Li and Y Sun and JH Park and YH Jing and WQ Li and JQ Yang and XJ Li, COMPUTATIONAL MATERIALS SCIENCE, 218, 111970 (2023). (DOI: 10.1016/j.commatsci.2022.111970) (abstract)
Strengthening the Ti/TiN interface against shear failure with Al dopants: A molecular dynamics study, N Dhariwal and AM Miraz and W Meng and CD Wick, APPLIED SURFACE SCIENCE, 613, 156024 (2023). (DOI: 10.1016/j.apsusc.2022.156024) (abstract)
Atomistic and continuum modeling of nanoparticles: Elastic fields, surface constants, and effective stiffness, VI Kushch, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 183, 103806 (2023). (DOI: 10.1016/j.ijengsci.2022.103806) (abstract)
Influence of hard inclusion on Bauschinger effect and cyclic deformation behavior: an atomistic simulation on single-crystal and polycrystal aluminum, A Rajput and SK Paul, MATERIALS TODAY COMMUNICATIONS, 34, 105126 (2023). (DOI: 10.1016/j.mtcomm.2022.105126) (abstract)
Molecular dynamics simulations of unsteady evaporation of thin liquid argon layer into a vacuum, AP Polikarpov and IO Yunusov and PJ Polikarpov, VACUUM, 208, 111733 (2023). (DOI: 10.1016/j.vacuum.2022.111733) (abstract)
Adsorption, Diffusion, and Transport of C1 to C3 Alkanes and Carbon Dioxide in Dual-Porosity Kerogens: Insights from Molecular Simulations, E Rezlerová and SK Jain and M Lísal, ENERGY & FUELS, 37, 492-508 (2023). (DOI: 10.1021/acs.energyfuels.2c03193) (abstract)
Functionalized electrodes embedded in nanopores: read-out enhancement?, M Fyta, CHEMISTRY-AN ASIAN JOURNAL, 18 (2023). (DOI: 10.1002/asia.202200916) (abstract)
Ab initio molecular dynamics study of proton transport in imidazolium-based ionic liquids with added imidazole, AA Moses and C Arntsen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 2142-2152 (2023). (DOI: 10.1039/d2cp03262g) (abstract)
Illustrating the atomic structure and formation mechanism of ion tracks in polyethylene terephthalate with molecular dynamics simulations, WH Shen and X Wang and GH Zhang and P Kluth and YG Wang and F Liu, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 535, 102-111 (2023). (DOI: 10.1016/j.nimb.2022.11.021) (abstract)
Strong size effect on deformation twin-mediated plasticity in body- centered-cubic iron, LG Zhao and G Chen and H Zheng and SF Jia and KX Li and RH Jiang and L Li and Y Zhang and HY Peng and PL Zhao and ZY Huang and JB Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 144, 235-242 (2023). (DOI: 10.1016/j.jmst.2022.11.004) (abstract)
Nano-droplet jumping due to surface wettability variation: molecular modeling approach, M Farrokhbin and SH Rizi and A Lohrasebi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 2161-2166 (2023). (DOI: 10.1039/d2cp05447g) (abstract)
Capillary infiltration of liquid silicon in carbon nanotubes: A molecular dynamics simulation, KY Zhang and RD Zhao and YQ Yang and LC Yin and SF Tang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 144, 219-223 (2023). (DOI: 10.1016/j.jmst.2022.10.033) (abstract)
The melting kinetics of gas hydrate with different cage occupancy and empty cage distribution, D Kainai and J Zhang and DS Bai, JOURNAL OF MOLECULAR LIQUIDS, 370, 121006 (2023). (DOI: 10.1016/j.molliq.2022.121006) (abstract)
Investigation on surface generation mechanism of single-crystal silicon in grinding: Surface crystal orientation effect, B Zhao and PY Zhao and H Liu and JS Pan and JW Wu, MATERIALS TODAY COMMUNICATIONS, 34, 105125 (2023). (DOI: 10.1016/j.mtcomm.2022.105125) (abstract)
Determination of thermal conductivities in liquids by identifying heat transport in nonequilibrium MD simulations, A Hubma and F Merzel, JOURNAL OF MOLECULAR LIQUIDS, 370, 120916 (2023). (DOI: 10.1016/j.molliq.2022.120916) (abstract)
Microstructural evolution and reverse flow in shear-banding of entangled polymer melts, M Boudaghi and BJ Edwards and B Khomami, SOFT MATTER, 19, 410-429 (2023). (DOI: 10.1039/d2sm01337a) (abstract)
On the microscopic origin of Soret coefficient minima in liquid mixtures, OR Gittus and F Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 1606-1611 (2023). (DOI: 10.1039/d2cp04256h) (abstract)
Understanding the role of quaternary ammonium cations on the interaction of bitumen with clay:A molecular modeling study, JW Cao and Y Luo and HL Zhang and HH Duan, CONSTRUCTION AND BUILDING MATERIALS, 364, 129970 (2023). (DOI: 10.1016/j.conbuildmat.2022.129970) (abstract)
Small angle X-ray scattering of nanoporous membranes: Effects of geometry and concentration, YW Shi and YY Zhang and S Chen and SN Luo, MATERIALS TODAY COMMUNICATIONS, 34, 105095 (2023). (DOI: 10.1016/j.mtcomm.2022.105095) (abstract)
The effect of interface orientation on deformation behavior of Cu/Al multilayer during tensile process, WW Pang and K Xin and AS Liu and RB Chen and SY Yu, MATERIALS TODAY COMMUNICATIONS, 34, 105133 (2023). (DOI: 10.1016/j.mtcomm.2022.105133) (abstract)
Molecular Dynamics of Topological Barriers on the Crystallization Behavior of Ring Polyethylene Melts with Trefoil Knots, K Hagita and T Murashima and N Sakata and K Shimokawa and T Deguchi and E Uehara and S Fujiwara, MACROMOLECULES, 56, 15-27 (2023). (DOI: 10.1021/acs.macromol.2c01843) (abstract)
Two-dimensional interface superstructures assembled by well-ordered solute atoms, PJ Yang and SS Li and HB Xie and JF Jin and CW Liu and HC Pan and YP Ren and WT Jia and YP Zong and GW Qin, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 142, 253-259 (2023). (DOI: 10.1016/j.jmst.2022.10.034) (abstract)
Enhancing mechanism of CNT-CNT interface by metal nanoparticle and nanowire effect on the inside and outside of CNT, HY Zou and YH Feng and XX Zhang and T Ohara and L Qiu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 185, 108094 (2023). (DOI: 10.1016/j.ijthermalsci.2022.108094) (abstract)
Material removal mechanism and subsurface characteristics of silicon 3D nanomilling, JQ Wang and YD Yan and C Li and YQ Geng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 242, 108020 (2023). (DOI: 10.1016/j.ijmecsci.2022.108020) (abstract)
High-throughput computational screening of adsorbents and membrane materials for acetylene capture, JP Yuan and C Niu and M Li and H Wang, MICROPOROUS AND MESOPOROUS MATERIALS, 348, 112396 (2023). (DOI: 10.1016/j.micromeso.2022.112396) (abstract)
Grain incompatibility determines the local structure of amorphous grain boundary complexions, P Garg and TJ Rupert, ACTA MATERIALIA, 244, 118599 (2023). (DOI: 10.1016/j.actamat.2022.118599) (abstract)
The Role of the Extrafibrillar Volume on the Mechanical Properties of Molecular Models of Mineralized Bone Microfibrils, ACS de Alcantara and LC Felix and DS Galvao and P Sollero and MS Skaf, ACS BIOMATERIALS SCIENCE & ENGINEERING, 9, 230-245 (2023). (DOI: 10.1021/acsbiomaterials.2c00728) (abstract)
Building robust machine learning force fields by composite Gaussian approximation potentials, D Milardovich and D Waldhoer and M Jech and AB El-Sayed and T Grasser, SOLID-STATE ELECTRONICS, 200, 108529 (2023). (DOI: 10.1016/j.sse.2022.108529) (abstract)
Prediction of the evolution of defects induced by the heated implantation process: Contribution of kinetic Monte Carlo in a multi- scale modeling framework, PL Julliard and A Johnsson and N Zographos and R Demoulin and R Monflier and A Jay and O Er-Riyahi and F Monsieur and S Joblot and F Deprat and D Rideau and P Pichler and A Hémeryck and F Cristiano, SOLID-STATE ELECTRONICS, 200, 108521 (2023). (DOI: 10.1016/j.sse.2022.108521) (abstract)
Accurate Fe-He machine learning potential for studying He effects in BCC-Fe, KC Pitike and W Setyawan, JOURNAL OF NUCLEAR MATERIALS, 574, 154183 (2023). (DOI: 10.1016/j.jnucmat.2022.154183) (abstract)
Anti-icing mechanism of combined active ethanol spraying and passive surface wettability, N Li and J Jiang and MY Yang and H Wang and Y Ma and Z Li and GH Tang, APPLIED THERMAL ENGINEERING, 220, 119805 (2023). (DOI: 10.1016/j.applthermaleng.2022.119805) (abstract)
Molecular dynamics study on water desalination performance and related mechanism of hydrophobic ?-Al2O3 ceramic membrane, X Guo and HB Wang and C Wu and R Tian, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 202, 123739 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2022.123739) (abstract)
Molecular dynamics simulation of tin whisker growth in three-point bending copper-tin coating under multi-field coupling, L Zhang and DJ Xiong and LM Yin and HH Zhang, CHEMICAL PHYSICS LETTERS, 811, 140220 (2023). (DOI: 10.1016/j.cplett.2022.140220) (abstract)
Laser Shock-Induced Polycrystallization Engineering for Plasmon Damping Tuning of Metallic Nanoparticles, YL He and J Liu and YZ Hu and YW Hu, ADVANCED OPTICAL MATERIALS, 11 (2023). (DOI: 10.1002/adom.202202429) (abstract)
Lightweight, Thermally Insulating, Fire-Proof Graphite-Cellulose Foam, CJ Chen and YB Zhou and WQ Xie and TT Meng and XP Zhao and ZQ Pang and QY Chen and DP Liu and RL Wang and VA Yang and HL Zhang and H Xie and UH Leiste and WL Fourney and SM He and ZY Cai and ZQ Ma and T Li and LB Hu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202204219) (abstract)
Formation pathways of endogenous slag in typical charges of cohesive zone, XY Fan and KX Jiao and JL Zhang and SC Gao, FUEL, 335, 126985 (2023). (DOI: 10.1016/j.fuel.2022.126985) (abstract)
An atomistic study of the newly-developed single-phase refractory high entropy alloy of TiZrVMo: Defect accumulation and evolution under tensile deformation, BQ Chen and JC Sun and LC Zhuo and TQ Yan and BB Sun and MR Zhan, MATERIALS LETTERS, 333, 133664 (2023). (DOI: 10.1016/j.matlet.2022.133664) (abstract)
Voltage generation induced by thermo-driven ion solution flow in CNTs for low-grade thermal energy harvesting, ZY Liu and XH Huang and RK Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 202, 123751 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2022.123751) (abstract)
Molecular dynamics of electric-field driven ionic systems using a universal neural-network potential, K Hisama and GV Huerta and M Koyama, COMPUTATIONAL MATERIALS SCIENCE, 218, 111955 (2023). (DOI: 10.1016/j.commatsci.2022.111955) (abstract)
Atomic-scale study of He ion irradiation-induced clustering in ?-Zirconium, HL Zhu and MJ Qin and T Wei and J Davis and M Ionescu, ACTA MATERIALIA, 244, 118584 (2023). (DOI: 10.1016/j.actamat.2022.118584) (abstract)
Explosive boiling of water films based on molecular dynamics simulations: Effects of film thickness and substrate temperature, M Ilic and VD Stevanovic and S Milivojevic and MM Petrovic, APPLIED THERMAL ENGINEERING, 220, 119749 (2023). (DOI: 10.1016/j.applthermaleng.2022.119749) (abstract)
Nanopore graphene-tungsten composite with enhanced irradiated helium atoms storage capacity, YQ Hu and P Huang and F Wang, JOURNAL OF NUCLEAR MATERIALS, 574, 154174 (2023). (DOI: 10.1016/j.jnucmat.2022.154174) (abstract)
Thermal decomposition mechanism investigation of hyperbranched polyglycerols by TGA-FTIR-GC/MS techniques and ReaxFF reactive molecular dynamics simulations, BE Jiang and YY Ma and LJ Wang and Z Guo and XY Zhong and TT Wu and YY Liu and HG Wu, BIOMASS & BIOENERGY, 168, 106675 (2023). (DOI: 10.1016/j.biombioe.2022.106675) (abstract)
Two-Dimensional Multicomponent Quasicrystal as Bifunctional Electrocatalysts for Alkaline Oxygen and Hydrogen Evolution Reactions, SS Mishra and P Kumbhakar and S Nellaiappan and NK Katiyar and R Tromer and CF Wollner and DS Galvao and CS Tiwary and C Ghosh and A Dasgupta and K Biswas, ENERGY TECHNOLOGY, 11 (2023). (DOI: 10.1002/ente.202200860) (abstract)
Rational design of cobaltocenium-containing polythioether type metallo- polyelectrolytes as HCl corrosion inhibitors for mild steel, S Liu and J Yan and JQ Shi and XZ Li and JP Zhang and XY Wang and NJ Cai and QH Fang and QY Zhang and Y Yan, POLYMER CHEMISTRY, 14, 330-342 (2023). (DOI: 10.1039/d2py01263d) (abstract)
Dynamics of self-propelled tracer particles inside a polymer network, P Kumar and R Chakrabarti, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 1937-1946 (2023). (DOI: 10.1039/d2cp04253c) (abstract)
Polymer sequence design via molecular simulation-based active learning, PS Ramesh and TK Patra, SOFT MATTER, 19, 282-294 (2023). (DOI: 10.1039/d2sm01193j) (abstract)
Effect of neutron irradiation on structure and decomposition of ?-RDX: A ReaxFF molecular dynamics study, SQ Feng and F Guo and CS Yuan and XR Cheng and YQ Wang and HJ Zhang and J Chen and L Su, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1219, 113965 (2023). (DOI: 10.1016/j.comptc.2022.113965) (abstract)
Tensile performance and viscoelastic properties of rubber nanocomposites filled with silica nanoparticles: A molecular dynamics simulation study, RF Shi and X Wang and XY Song and BC Zhan and XF Xu and JH He and SL Zhao, CHEMICAL ENGINEERING SCIENCE, 267, 118318 (2023). (DOI: 10.1016/j.ces.2022.118318) (abstract)
Modeling the viscoelastic relaxation dynamics of soft particles via molecular dynamics simulation-informed multi-dimensional transition-state theory, SC Lin and LL Zhao and S Liu and Y Wang and G Fu, SOFT MATTER, 19, 502-511 (2023). (DOI: 10.1039/d2sm00848c) (abstract)
New sights on derived behaviors of methane hydrate molecular structure in Na+/Cl- ions invading process, YC Song and KH Li and HR Sun and BB Chen and MJ Yang, JOURNAL OF MOLECULAR LIQUIDS, 369, 120951 (2023). (DOI: 10.1016/j.molliq.2022.120951) (abstract)
Coupling between mechanical stresses and lithium penetration in a lithium ion, A Saidi and A Tanguy and M Fourmeau and G Molnar and A Boucherif and D Machon, MECHANICS OF MATERIALS, 177, 104532 (2023). (DOI: 10.1016/j.mechmat.2022.104532) (abstract)
Atomistic insight into welding silver nanowires and interfacial characteristics of the welded zone, V Nguyen and GAV Phan, MATERIALS TODAY COMMUNICATIONS, 34, 105051 (2023). (DOI: 10.1016/j.mtcomm.2022.105051) (abstract)
Improved hydroxyl radical production by electric-field-induced catalysis in O3/H2O2 process: A reactive molecular dynamics perspective, Y Han and BJ Wei and XQ Guo and TF Jiao, JOURNAL OF MOLECULAR LIQUIDS, 369, 120966 (2023). (DOI: 10.1016/j.molliq.2022.120966) (abstract)
Molecular dynamics studies on mechanical properties of graphene/nanotwinned aluminum matrix composites, JW Li and JG Guo and LJ Zhou, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 147, 115597 (2023). (DOI: 10.1016/j.physe.2022.115597) (abstract)
TADA: The Topology-Accommodating Direction Assignment Algorithm for Liquid Crystals, S Saha and A Acharya and GJ Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 324-332 (2023). (DOI: 10.1021/acs.jctc.2c00826) (abstract)
Activation of second-order pyramidal slip and other secondary mechanisms in solid solution Mg-Zn alloys and their effect on tensile ductility, DF Shi and A Ma and MT Pérez-Prado and CM Cepeda-Jiménez, ACTA MATERIALIA, 244, 118555 (2023). (DOI: 10.1016/j.actamat.2022.118555) (abstract)
A deep learning model for predicting mechanical properties of polycrystalline graphene, IR Shishir and MSR Elapolu and A Tabarraei, COMPUTATIONAL MATERIALS SCIENCE, 218, 111924 (2023). (DOI: 10.1016/j.commatsci.2022.111924) (abstract)
Phononic characteristics to determine absorbing shock-wave energy for low-dimensional materials, KX Lin and YK Tan and HM Chen and XM Tao and YF Ouyang and Y Du, CARBON, 203, 410-415 (2023). (DOI: 10.1016/j.carbon.2022.12.006) (abstract)
Stability, reversibility, and recovery of radiation-induced phase transformations in nanowires under mechanical loads, D Vizoso and C Deo and R Dingreville, SCRIPTA MATERIALIA, 226, 115226 (2023). (DOI: 10.1016/j.scriptamat.2022.115226) (abstract)
Frame-invariant sub-grid corrections to the Fictitious Domain Method for the simulation of particulate suspensions in nonlinear flows using OpenFOAM, M Orsi and L Lobry and F Peters, JOURNAL OF COMPUTATIONAL PHYSICS, 474, 111823 (2023). (DOI: 10.1016/j.jcp.2022.111823) (abstract)
DNA Droplets: Intelligent, Dynamic Fluid, H Udono and J Gong and Y Sato and M Takinoue, ADVANCED BIOLOGY, 7 (2023). (DOI: 10.1002/adbi.202200180) (abstract)
Experimentally informed structure optimization of amorphous TiO2 films grown by atomic layer deposition, J Meng and M Abbasi and YT Dong and C Carlos and XD Wang and J Hwang and D Morgan, NANOSCALE, 15, 718-729 (2023). (DOI: 10.1039/d2nr03614b) (abstract)
Recalibrating the calcium trap in amino acid carboxyl groups via classical molecular dynamics simulations, JA Koskamp and SRE Hernandez and NH de Leeuw and M Wolthers, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 1220-1235 (2023). (DOI: 10.1039/d2cp02879d) (abstract)
Contact-based molecular dynamics of structured and disordered proteins in a coarse-grained model: Fixed contacts, switchable contacts and those described by pseudo-improper-dihedral angles, L Mioduszewski and J Bednarz and M Chwastyk and M Cieplak, COMPUTER PHYSICS COMMUNICATIONS, 284, 108611 (2023). (DOI: 10.1016/j.cpc.2022.108611) (abstract)
Dislocation entangled mechanisms in cu-graphene nanocomposite fabricated by high-pressure sintering, N Khobragade and T Maity and A Swiderska-Sroda and G Stanislaw and W Lojkowski and PN Babu and S Pal and D Roy, MATERIALS CHARACTERIZATION, 195, 112524 (2023). (DOI: 10.1016/j.matchar.2022.112524) (abstract)
Atomic-scale modeling of 1/2 (110){001} edge dislocations in UO2 : Core properties and mobility, M Borde and M Freyss and E Bourasseau and B Michel and D Rodney and J Amodeo, JOURNAL OF NUCLEAR MATERIALS, 574, 154157 (2023). (DOI: 10.1016/j.jnucmat.2022.154157) (abstract)
Effect of interfacial shear strength between magnetic particles and carrier liquid on rheological properties of magnetorheological fluids, PH Zhao and TX Du and N Ma and XF Dong and M Qi, JOURNAL OF MOLECULAR LIQUIDS, 369, 120929 (2023). (DOI: 10.1016/j.molliq.2022.120929) (abstract)
Effect of Cu on strain-stress relationship of W bicrystal models with grain boundary from molecular dynamics simulation, LY Yang and CY Wu and DK Peng and YJ Shen and JL Fan and HR Gong, VACUUM, 208, 111712 (2023). (DOI: 10.1016/j.vacuum.2022.111712) (abstract)
Establishing the interfacial microstructure-behavior relations in composites via stochastic morphology reconstruction and deep learning, N Xu and SH Chen, ACTA MATERIALIA, 244, 118582 (2023). (DOI: 10.1016/j.actamat.2022.118582) (abstract)
Molecular mechanics simulations of lattice dynamical properties of the spin crossover complex Fe(pyrazine)Ni(CN)4, ST Mi and A Fahs and M Molnár and W Nicolazzi and A Bousseksou, CHEMICAL PHYSICS LETTERS, 811, 140232 (2023). (DOI: 10.1016/j.cplett.2022.140232) (abstract)
Insight into the Interaction of Furfural with Metallic Surfaces in the Electrochemical Hydrogenation Process, T Lenk and S Rabet and M Sprick and G Raabe and U Schröder, CHEMPHYSCHEM, 24 (2023). (DOI: 10.1002/cphc.202200614) (abstract)
Melting temperature, critical nucleus size, and interfacial free energy in single FCC metals - A Molecular Dynamics study of liquid-solid phase equilibria, LA Zepeda-Ruiz, JOURNAL OF CRYSTAL GROWTH, 603, 126987 (2023). (DOI: 10.1016/j.jcrysgro.2022.126987) (abstract)
Temperature-dependent effect of cooling rate on the melt-quenching process of metallic glasses, M Wakeda and J Saida, COMPUTATIONAL MATERIALS SCIENCE, 218, 111930 (2023). (DOI: 10.1016/j.commatsci.2022.111930) (abstract)
Atomistic simulations of nanoindentation on nanoglasses: Effects of grain size and gradient microstructure on the mechanical properties, SY Yuan and PS Branicio, INTERMETALLICS, 153, 107782 (2023). (DOI: 10.1016/j.intermet.2022.107782) (abstract)
Pinning effect on the correlations of nonaffine displacement in metallic glasses, Y Liu and HS Liu and HL Peng, JOURNAL OF NON- CRYSTALLINE SOLIDS, 601, 122052 (2023). (DOI: 10.1016/j.jnoncrysol.2022.122052) (abstract)
Insight into the interaction between water and surfactant aerosol particles based on molecular dynamics simulations, C Zhang and ZC Zhang and LX Bu and Y Yang and W Xiong and YS Wang, PARTICUOLOGY, 77, 128-135 (2023). (DOI: 10.1016/j.partic.2022.09.005) (abstract)
Sorption in C-S-H at the molecular level: Disjoining pressures, effective interactions, hysteresis, and cavitation, F Masara and T Honorio and F Benboudjema, CEMENT AND CONCRETE RESEARCH, 164, 107047 (2023). (DOI: 10.1016/j.cemconres.2022.107047) (abstract)
The role of native oxide on the mechanical behavior of silicon nanowires, SZ Pakzad and MN Esfahani and BE Alaca, MATERIALS TODAY COMMUNICATIONS, 34, 105002 (2023). (DOI: 10.1016/j.mtcomm.2022.105002) (abstract)
Interfacial damage of bilayer graphene under shear deformation: Theory, experiment, and simulation, QC Ren and JL Liu and CH Zhu and W Qiu and JH Zhao and HT Wang and P Zhao, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 171, 105154 (2023). (DOI: 10.1016/j.jmps.2022.105154) (abstract)
Capturing experimental properties in computationally efficient faceted titania nanoparticle models, GM Repa and LA Fredin, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 123, e27062 (2023). (DOI: 10.1002/qua.27062) (abstract)
High-Throughput Screening of Aperiodic Superlattices Based on Atomistic Simulation-Informed Effective Medium Theory and Genetic Algorithm, SC Lin and YX Liu and ZL Cai and CY Zhao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 202, 123694 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2022.123694) (abstract)
Frictionless nanohighways on crystalline surfaces, E Panizon and A Silva and X Cao and J Wang and C Bechinger and A Vanossi and E Tosatti and N Manini, NANOSCALE, 15, 1299-1316 (2023). (DOI: 10.1039/d2nr04532j) (abstract)
The Chromatin Regulator HMGA1a Undergoes Phase Separation in the Nucleus, HJ Zhu and M Narita and JA Joseph and G Krainer and WE Arter and I Olan and KL Saar and N Ermann and JR Espinosa and Y Shen and MA Kuri and RZ Qi and TJ Welsh and R Collepardo-Guevara and M Narita and TPJ Knowles, CHEMBIOCHEM, 24 (2023). (DOI: 10.1002/cbic.202200450) (abstract)
Deposition characteristics of CoCrFeMnNi high-entropy alloys thin film via simulation, V Nguyen and VTT Nhu and XT Vo, JOURNAL OF CRYSTAL GROWTH, 603, 127004 (2023). (DOI: 10.1016/j.jcrysgro.2022.127004) (abstract)
A general theory for the bending of multilayer van der Waals materials, ZC Huang and ZZ He and YB Zhu and HA Wu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 171, 105144 (2023). (DOI: 10.1016/j.jmps.2022.105144) (abstract)
Structures, thermodynamics and dynamics of topological defects in Gay- Berne nematic liquid crystals, YL Huang and WQ Wang and JK Whitmer and R Zhang, SOFT MATTER, 19, 483-496 (2023). (DOI: 10.1039/d2sm01178f) (abstract)
Interaction between an edge dislocation and faceted voids in body- centered cubic Fe, K Yabuuchi and T Suzudo, JOURNAL OF NUCLEAR MATERIALS, 574, 154161 (2023). (DOI: 10.1016/j.jnucmat.2022.154161) (abstract)
Effect of porosity on shock propagation behaviour of single crystal aluminium: A molecular dynamics investigation, A Sharma and DK Dubey, MECHANICS OF MATERIALS, 177, 104535 (2023). (DOI: 10.1016/j.mechmat.2022.104535) (abstract)
Finite element method-discrete element method bridging coupling for the modeling of gouge, M Voisin-Leprince and J Garcia-Suarez and G Anciaux and JF Molinari, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 124, 1474-1488 (2023). (DOI: 10.1002/nme.7171) (abstract)
Zn substituted hydroxide/oxyhydroxide heterostructure activates proton conduction, HG Fan and JY Song and LC Bai and YP Wang and YC Jin and S Liu and XH Xie and WS Zheng and W Liu, ENERGY STORAGE MATERIALS, 55, 84-93 (2023). (DOI: 10.1016/j.ensm.2022.11.047) (abstract)
On the deformation mechanism of 6H-SiC under the nanogrinding of multiple abrasive grains, ZH Wu and LC Zhang and SY Yang, TRIBOLOGY INTERNATIONAL, 179, 108119 (2023). (DOI: 10.1016/j.triboint.2022.108119) (abstract)
Ceramic nanoparticles enhancement of latent heat thermal energy storage properties for LiNO3/NaCl: Evaluation from material to system level, QY Luo and XL Liu and Q Xu and Y Tian and HC Yao and JG Wang and SS Lv and CZ Dang and YM Xuan, APPLIED ENERGY, 331, 120418 (2023). (DOI: 10.1016/j.apenergy.2022.120418) (abstract)
Molecular dynamics based kinetic Monte Carlo simulation for accelerated diffusion, JP Tavenner and MI Mendelev and JW Lawson, COMPUTATIONAL MATERIALS SCIENCE, 218, 111929 (2023). (DOI: 10.1016/j.commatsci.2022.111929) (abstract)
Grain and twin boundaries dependent mechanical behavior of FeCoCrNiCu high-entropy alloy, DQ Doan and AS Tran and NC Vu, MATERIALS TODAY COMMUNICATIONS, 34, 104975 (2023). (DOI: 10.1016/j.mtcomm.2022.104975) (abstract)
Investigation of dynamic impact responses of layered polymer-graphene nanocomposite films using coarse-grained molecular dynamics simulations, ZK Yang and CC Chiang and ZX Meng, CARBON, 203, 202-210 (2023). (DOI: 10.1016/j.carbon.2022.11.015) (abstract)
Applying the Born-Mayer model to describe the physicochemical properties of FLiNaK ternary melt, DO Zakiryanov, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1219, 113951 (2023). (DOI: 10.1016/j.comptc.2022.113951) (abstract)
Fast evaporation of ultra-thin pure and saline water film through functionalized holey graphene membrane, ZY Liu and ZY Liu and RK Liu, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 140, 106542 (2023). (DOI: 10.1016/j.icheatmasstransfer.2022.106542) (abstract)
Electropumping of water in nanochannels using non-uniform electric fields, YX Xu and JB Xu and HZ Liu and C Yang, CHEMICAL ENGINEERING SCIENCE, 267, 118325 (2023). (DOI: 10.1016/j.ces.2022.118325) (abstract)
Atomistic insights into the heat conductance across the interfaces between erythritol and different metals: A non-equilibrium molecular dynamics study, B Feng and J Liu and Y Zeng and LW Fan, CASE STUDIES IN THERMAL ENGINEERING, 41, 102599 (2023). (DOI: 10.1016/j.csite.2022.102599) (abstract)
High stretchable dynamics of N-graphdiyne nanosheets through tensile loading, M Mirakhory and MM Khatibi and S Sadeghzadeh and SM Mortazavi, DIAMOND AND RELATED MATERIALS, 131, 109543 (2023). (DOI: 10.1016/j.diamond.2022.109543) (abstract)
Research on the effect of cutting parameters on the machinability of polycrystalline Fe-Cr-W alloy by molecular dynamics simulation, TW Zhou and QT Wu and JW Che and ZZ Wang and GF Zhao and H Wu and B Guo, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART B-JOURNAL OF ENGINEERING MANUFACTURE, 237, 2313-2324 (2023). (DOI: 10.1177/09544054221138903) (abstract)
Effect of Al2O3 addition on the thermal expansion of sodium alkaline-earth silicate glasses: A molecular dynamics study, S Urata and R Kado, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 1809-1822 (2023). (DOI: 10.1111/jace.18897) (abstract)
Evolution of fatigue mechanical properties and micro defects in nickel- based single crystal superalloys: A molecular dynamics research, P Zhang and LF Zhang and Q Zhu and G Chen and CJ Wang and GH Fan and HY Qin and Q Tian and B Gan, MATERIALS TODAY COMMUNICATIONS, 34, 105044 (2023). (DOI: 10.1016/j.mtcomm.2022.105044) (abstract)
An Inorganic-Dominate Molecular Diluent Enables Safe Localized High Concentration Electrolyte for High-Voltage Lithium-Metal Batteries, QQ Liu and Y Liu and ZR Chen and Q Ma and YR Hong and JH Wang and YF Xu and W Zhao and ZK Hu and X Hong and JW Wang and XL Fan and HB Wu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202209725) (abstract)
Probing the crystal structure and dislocation evolution in single crystal Al0.3CoCrFeNi high-entropy alloy under nanoindentation, Q Wang and B Wang and WF Yuan and B Gu, MATERIALS TODAY COMMUNICATIONS, 34, 104983 (2023). (DOI: 10.1016/j.mtcomm.2022.104983) (abstract)
Compositional undulation induced strain hardening and delocalization in multi-principal element alloys, JQ Zhu and LG Sun and DF Li and LL Zhu and XQ He, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 241, 107931 (2023). (DOI: 10.1016/j.ijmecsci.2022.107931) (abstract)
Electronic effects on the radiation damage in high-entropy alloys, OK Orhan and M Hendy and M Ponga, ACTA MATERIALIA, 244, 118511 (2023). (DOI: 10.1016/j.actamat.2022.118511) (abstract)
Snoek-Dominated Internal Friction Response in bcc Steel: Relating Experiments With a Multi-scale Atomistic Computational Framework, S Manda and S Kumar and K Pal and AR Bhattacharyya and AS Panwar and I Samajdar, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 54, 562-576 (2023). (DOI: 10.1007/s11661-022-06899-5) (abstract)
Osmotic Contribution of Synthesized Betaine by Choline Dehydrogenase Using In Vivo and In Vitro Models of Post-traumatic Syringomyelia, DD Pukale and D Lazarenko and SR Aryal and F Khabaz and LP Shriver and ND Leipzig, CELLULAR AND MOLECULAR BIOENGINEERING, 16, 41-54 (2023). (DOI: 10.1007/s12195-022-00749-5) (abstract)
Evaluating PAA/PVA thermal crosslinking process during the preparation of in-situ high-drug loading amorphous solid dispersions, A Kapourani and K Chachlioutaki and EG Andriotis and DG Fatouros and P Barmpalexis, JOURNAL OF DRUG DELIVERY SCIENCE AND TECHNOLOGY, 79, 104030 (2023). (DOI: 10.1016/j.jddst.2022.104030) (abstract)
The effect of enclosed water-ice pockets on porous silica cluster collisions, R Alfaridzi and ML Nietiadi and HM Urbassek and Y Rosandi, ICARUS, 391, 115352 (2023). (DOI: 10.1016/j.icarus.2022.115352) (abstract)
Computational determination of a primary diffusion mode in γ U-10Mo under irradiation, G Park and B Beeler and MA Okuniewski, JOURNAL OF NUCLEAR MATERIALS, 574, 154137 (2023). (DOI: 10.1016/j.jnucmat.2022.154137) (abstract)
Predicting dislocation density in martensite ab-initio, P Andric and SE Restrepo and F Maresca, ACTA MATERIALIA, 243, 118500 (2023). (DOI: 10.1016/j.actamat.2022.118500) (abstract)
The viscosity of liquid ethene: Measurement and molecular dynamic simulation, SA Sun and Z Yang and BW Sheng and YX Wang and YX Zhao and XQ Dong and MQ Gong, JOURNAL OF CHEMICAL THERMODYNAMICS, 178, 106957 (2023). (DOI: 10.1016/j.jct.2022.106957) (abstract)
Opening twisted polymer chains for simultaneously high printability and battery fast-charge, Y Wang and JL He and DX Cao and E Cakmak and XH Zhao and QL Wu and YY Zhao and HZ Ren and X Sun and Y Li and HL Zhu, ENERGY STORAGE MATERIALS, 55, 42-54 (2023). (DOI: 10.1016/j.ensm.2022.11.025) (abstract)
Shear-coupling of graphene grain boundaries: Elementary mechanisms, effects of topology, and role of buckling, E Annevelink and B Xu and HT Johnson and E Ertekin, ACTA MATERIALIA, 244, 118488 (2023). (DOI: 10.1016/j.actamat.2022.118488) (abstract)
Variable thermal transport in black, blue, and violet phosphorene from extensive atomistic simulations with a neuroevolution potential, PH Ying and T Liang and K Xu and JB Xu and ZY Fan and T Ala-Nissila and Z Zhong, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 202, 123681 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2022.123681) (abstract)
Melting mechanisms of Pt-based multimetallic spherical nanoparticles by molecular dynamics simulation, CY Cheng and YY Guo and YM Zou and AJ Ong and AIY Tok and SZ Li, RARE METALS, 42, 406-417 (2023). (DOI: 10.1007/s12598-022-02160-5) (abstract)
Regulation of the electric double-layer capacitance of MoS2/ionic liquid by carbon modification, ZS Weng and JB Zhu and LH Lu and Y Ma and JB Cai, JOURNAL OF APPLIED ELECTROCHEMISTRY, 53, 689-703 (2023). (DOI: 10.1007/s10800-022-01802-x) (abstract)
Simultaneous strengthening effect of local chemical ordering and twin boundary on the medium entropy alloy CoCrNi, YZ Xi and XF Yang and XL Yin and XX Liu and XC Zhang and H Chen, JOURNAL OF ALLOYS AND COMPOUNDS, 935, 168093 (2023). (DOI: 10.1016/j.jallcom.2022.168093) (abstract)
Effects of minimum uncut chip thickness on tungsten nano-cutting mechanism, ZG Dong and H Wang and YN Qi and XG Guo and RK Kang and Y Bao, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 237, 107790 (2023). (DOI: 10.1016/j.ijmecsci.2022.107790) (abstract)
Graphyne-type nano-metamaterials: A comprehensive molecular dynamics simulation, A Narjabadifam and MMS Fakhrabadi, DIAMOND AND RELATED MATERIALS, 131, 109572 (2023). (DOI: 10.1016/j.diamond.2022.109572) (abstract)
Peridynamics methodology for elasto-viscoplastic ductile fracture, J Zhang and QS Yang and X Liu, ENGINEERING FRACTURE MECHANICS, 277, 108939 (2023). (DOI: 10.1016/j.engfracmech.2022.108939) (abstract)
Atomic structures of grain boundaries for Si and Ge: A simulated annealing method with artificial-neural-network interatomic potentials, T Yokoi and H Kato and Y Oshima and K Matsunaga, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 173, 111114 (2023). (DOI: 10.1016/j.jpcs.2022.111114) (abstract)
A machine learning-based atomistic-continuum multiscale technique for modeling the mechanical behavior of Ni3Al, AR Khoei and M Kianezhad, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 239, 107858 (2023). (DOI: 10.1016/j.ijmecsci.2022.107858) (abstract)
Boiling heat transfer of CO2/lubricant on structured surfaces using molecular dynamics simulations, XQ Deng and XX Xu and X Song and QB Li and C Liu, APPLIED THERMAL ENGINEERING, 219, 119682 (2023). (DOI: 10.1016/j.applthermaleng.2022.119682) (abstract)
Thermal and stress impacts on vacancy diffusion through atomistic simulations, B Dong and Y Fu and HF Zhan and CF Lü, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 240, 107944 (2023). (DOI: 10.1016/j.ijmecsci.2022.107944) (abstract)
A molecular dynamics investigation of the atomic structural behavior of the interaction between amyloid beta protein and Aspirin within an aqueous nanodomain, QH Le and S Heydaripour and B Farhadi and RF Rashid and M Inc, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 146, 851-858 (2023). (DOI: 10.1016/j.enganabound.2022.11.018) (abstract)
Role of wettability contrast on nanoscale condensation over hybrid wetting surface with gradient and patterned wetting configuration at various philic-phobic content, S Paul and D Chakraborty and SJ Esha and MN Hasan, SURFACES AND INTERFACES, 36, 102417 (2023). (DOI: 10.1016/j.surfin.2022.102417) (abstract)
The impact of structural units on the dislocation nucleation of bi- crystal copper grain boundary, K Wang and YS Xu and WG Zhang and JQ Xu, COMPUTATIONAL MATERIALS SCIENCE, 218, 111900 (2023). (DOI: 10.1016/j.commatsci.2022.111900) (abstract)
Coupling Effects of Electrostatic Interactions and Salt Concentration Gradient in Polymer Translocation through a Nanopore: A Coarse-Grained Molecular Dynamics Simulations Study, A Dabhade and A Chauhan and S Chaudhury, CHEMPHYSCHEM, 24 (2023). (DOI: 10.1002/cphc.202200666) (abstract)
Monitoring interactions through molecular dynamics simulations: effect of calcium carbonate on the mechanical properties of cellulose composites, CS Ezquerro and M Laspalas and JMG Aznar and CC Minana, CELLULOSE, 30, 705-726 (2023). (DOI: 10.1007/s10570-022-04902-1) (abstract)
Grain boundary segregation-induced strengthening-weakening transition and its ideal maximum strength in nanopolycrystalline FeNiCrCoCu high- entropy alloys, TW He and YM Qi and YZ Ji and ML Feng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 238, 107828 (2023). (DOI: 10.1016/j.ijmecsci.2022.107828) (abstract)
Assembly of polyelectrolyte star block copolymers at the oil-water interface, JMY Carrillo and Z Chen and UI Premadasa and C Steinmetz and EB Coughlin and B Doughty and TP Russell and BG Sumpter, NANOSCALE, 15, 1042-1052 (2023). (DOI: 10.1039/d2nr05113c) (abstract)
Molecular dynamics simulations of tensile response for FeNiCrCoCu high- entropy alloy with voids, TH Gao and H Song and B Wang and Y Gao and YT Liu and Q Xie and Q Chen and QQ Xiao and YC Liang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 237, 107800 (2023). (DOI: 10.1016/j.ijmecsci.2022.107800) (abstract)
Molecular dynamics simulation of bubble growth under surface of tungsten under helium irradiation, S Xu and XF Fan and CZ Gu and YF Shi and DJ Singh and WT Zheng, JOURNAL OF NUCLEAR MATERIALS, 573, 154154 (2023). (DOI: 10.1016/j.jnucmat.2022.154154) (abstract)
Accelerating simulated annealing of glassy materials with data assimilation, Y Zhao and R Sato and S Tsuneyuki, JOURNAL OF NON- CRYSTALLINE SOLIDS, 600, 122028 (2023). (DOI: 10.1016/j.jnoncrysol.2022.122028) (abstract)
Interphase mechanical behaviors of nickel/yttria-stabilized zirconia cermets: A study by nanoindentation and molecular dynamics simulations, JL Zhou and DF Li and J Zhang and Z Zhong, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 237, 107791 (2023). (DOI: 10.1016/j.ijmecsci.2022.107791) (abstract)
Phase transition in shock compressed high-entropy alloy FeNiCrCoCu, HC Xie and ZC Ma and W Zhang and HW Zhao and LQ Ren, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 238, 107855 (2023). (DOI: 10.1016/j.ijmecsci.2022.107855) (abstract)
Hyperthermal erosion of thermal protection nanocomposites under atomic oxygen and N2 bombardment, I Jeon and S Lee and S Yang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 240, 107910 (2023). (DOI: 10.1016/j.ijmecsci.2022.107910) (abstract)
A novel two-dimensional C36 fullerene network; an isotropic, auxetic semiconductor with low thermal conductivity and remarkable stiffness, B Mortazavi and F Shojaei and X Zhuang, MATERIALS TODAY NANO, 21, 100280 (2023). (DOI: 10.1016/j.mtnano.2022.100280) (abstract)
Solid-solution and precipitation softening effects in defect-free faceted Nickel-Iron nanoparticles, A Sharma and O Mendelsohn and A Bisht and J Michler and RK Koju and Y Mishin and E Rabkin, ACTA MATERIALIA, 243, 118527 (2023). (DOI: 10.1016/j.actamat.2022.118527) (abstract)
A reactive molecular dynamics study of thermal pyrolysis behavior and mechanisms of lignin during the hydrothermal process: The function of the water molecules, CH Jiang and W Liang and KJ Li and M Barati and A Conejo and PM Guo and A Danaei and Z Liang and YS Bu and JL Zhang, BIORESOURCE TECHNOLOGY, 368, 128338 (2023). (DOI: 10.1016/j.biortech.2022.128338) (abstract)
Wettability of siloxane surfaces assessed by molecular dynamics, contact angle determination, and X-ray photoelectron spectroscopy, D Tunega and R Solc and P Grancic and MH Gerzabek and MO Goebel and G Guggenberger and J Bachmann and SK Woche, APPLIED SURFACE SCIENCE, 611, 155680 (2023). (DOI: 10.1016/j.apsusc.2022.155680) (abstract)
Dimensional Control of Highly Anisotropic and Transparent Conductive Coordination Polymers for Solution-Processable Large-Scale 2D Sheets, BL Suh and G Kang and SM Yoon and SHY Cho and MW Moon and YM Sung and MS Kim and K Hur, ADVANCED MATERIALS, 35 (2023). (DOI: 10.1002/adma.202206980) (abstract)
Bioinspired Impact-Resistant and Self-Monitoring Nanofibrous Composites, ZB Zhang and ZZ He and XF Pan and HL Gao and SM Chen and YB Zhu and SS Cao and CY Zhao and S Wu and XL Gong and HA Wu and SH Yu, SMALL, 19 (2023). (DOI: 10.1002/smll.202205219) (abstract)
Phase transformation mediated anomalous plasticity of titanium under severe loading conditions, TQ Li and HX Zong, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 237, 107799 (2023). (DOI: 10.1016/j.ijmecsci.2022.107799) (abstract)
Building efficient interfacial property with graphene heterogeneous interface, HY Yang and YQ Tang and P Yang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 237, 107782 (2023). (DOI: 10.1016/j.ijmecsci.2022.107782) (abstract)
Tuning thermal transport across monolayer MoS2/Si heterostructure via substrate nanogrooving, WX Liu and XA Huang and YA Yue, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 201, 123673 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2022.123673) (abstract)
Active control of friction realized by vibrational excitation: Numerical simulation based on the Prandtl-Tomlinson model and molecular dynamics, X Ma and XF Tan and D Guo and SZ Wen, FRICTION, 11, 1225-1238 (2023). (DOI: 10.1007/s40544-022-0651-4) (abstract)
Pullout Strength of Triply Periodic Minimal Surface-Structured Bone Implants, YY Tsai and SW Chang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 237, 107795 (2023). (DOI: 10.1016/j.ijmecsci.2022.107795) (abstract)
Atomistic investigation of modulating structural heterogeneities to achieve strength-ductility synergy in metallic glasses, D Ouyang and L Zhao and N Li and J Pan and L Liu and KC Chan, COMPUTATIONAL MATERIALS SCIENCE, 217, 111918 (2023). (DOI: 10.1016/j.commatsci.2022.111918) (abstract)
Molecular dynamics simulation on creep-ratcheting behavior of columnar nanocrystalline aluminum, PN Babu and S Pal, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 118, 108376 (2023). (DOI: 10.1016/j.jmgm.2022.108376) (abstract)
A generalizable, uncertainty-aware neural network potential for GeSbTe with Monte Carlo dropout, SH Lee and V Olevano and B Sklénard, SOLID- STATE ELECTRONICS, 199, 108508 (2023). (DOI: 10.1016/j.sse.2022.108508) (abstract)
Impingement and mixing between two shear-thinning droplets on the solid surface, ZQ Li and GA Yi and ZQ Cai and ZM Gao, CHEMICAL ENGINEERING SCIENCE, 266, 118293 (2023). (DOI: 10.1016/j.ces.2022.118293) (abstract)
Microstructure and thermal properties of NaCl-ZnCl2 molten salt by molecular dynamics simulation and experiment, J Ding and FC Gong and SF Yang and WL Wang and SL Liu and JF Lu, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 250, 112108 (2023). (DOI: 10.1016/j.solmat.2022.112108) (abstract)
Molecular dynamic study on modulating the interfacial thermal conductivity of carbon fiber/epoxy interfaces, A Chauhan and PK Agnihotri and S Basu, COMPUTATIONAL MATERIALS SCIENCE, 217, 111914 (2023). (DOI: 10.1016/j.commatsci.2022.111914) (abstract)
Influence of initial tensile stress on mechanical properties of calcium silicate hydrate under various strain rates by molecular dynamics simulation, YZ Liang and JK Zhou, CHEMICAL PHYSICS LETTERS, 810, 140184 (2023). (DOI: 10.1016/j.cplett.2022.140184) (abstract)
Ultra-fast amorphization of crystalline alloys by ultrasonic vibrations, LY Li and GJ Lyu and HZ Li and CT Fan and WX Wen and HJ Lin and B Huang and S Sohrabi and S Ren and X Liang and YJ Wang and J Ma and WH Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 142, 76-88 (2023). (DOI: 10.1016/j.jmst.2022.09.028) (abstract)
Effect of seawater on the morphology, structure, and properties of synthetic ettringite, YM Cai and Y Tao and DX Xuan and YJ Sun and CS Poon, CEMENT AND CONCRETE RESEARCH, 163, 107034 (2023). (DOI: 10.1016/j.cemconres.2022.107034) (abstract)
Unconventional dislocation starvation behavior of medium-entropy alloy single crystal pillars containing pre-existing dislocations, LL Wang and B Liu and JQ Zhou and Y Cao and F Zhang and YH Zhao, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 142, 60-75 (2023). (DOI: 10.1016/j.jmst.2022.07.065) (abstract)
Mechanical properties and microstructural evolution of FeNiCrCoCux high-entropy alloys: A molecular dynamics simulation, Y Cao and JF Liu and SA Zhou and Y Xu, SOLID STATE COMMUNICATIONS, 359, 115011 (2023). (DOI: 10.1016/j.ssc.2022.115011) (abstract)
Pressure-driven anomalous thermal transport behaviors in gallium arsenide, ZY Zhang and XH Fan and J Zhu and KP Yuan and J Zhou and DW Tang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 142, 89-97 (2023). (DOI: 10.1016/j.jmst.2022.10.009) (abstract)
Role of collector polarity and size on the low-rank fine coal flotation, B Saha and AS Patra and A Das and A Basu and AK Mukherjee, INTERNATIONAL JOURNAL OF COAL PREPARATION AND UTILIZATION, 43, 203-216 (2023). (DOI: 10.1080/19392699.2022.2146103) (abstract)
The role of phonon anharmonicity on the structural stability and phonon heat transport of CrFeCoNiCux high-entropy alloys at finite temperatures, C Cheng and SY Ma and SQ Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 935, 168003 (2023). (DOI: 10.1016/j.jallcom.2022.168003) (abstract)
Simulated Pressure-temperature Carbon Structure Map obtained through uniaxial compression of Bulk C60, YF Zhao and C Qian and V Gladkikh and F Ding, CARBON, 202, 554-560 (2023). (DOI: 10.1016/j.carbon.2022.11.007) (abstract)
Formation mechanism of hierarchical twins in the CoCrNi medium entropy alloy, DP Hua and XR Liu and W Wang and Q Zhou and QS Xia and S Li and JQ Shi and HF Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 140, 19-32 (2023). (DOI: 10.1016/j.jmst.2022.08.033) (abstract)
Helium bubble growth in tungsten nanotendrils, YZ He and ZC Yang, JOURNAL OF NUCLEAR MATERIALS, 573, 154145 (2023). (DOI: 10.1016/j.jnucmat.2022.154145) (abstract)
Effect of hydrophobic groups on adsorption of arginine-based amino acids to solid surfaces in water, A Fukushima and M Hirano and R Sato, STRUCTURAL CHEMISTRY, 34, 1699-1705 (2023). (DOI: 10.1007/s11224-022-02090-z) (abstract)
Optimization of parallel implementation of UNRES package for coarse- grained simulations to treat large proteins, AK Sieradzan and J Sans- Duñó and EA Lubecka and C Czaplewski and AG Lipska and KM Ocetkiewicz and J Proficz and P Czarnul and H Krawczyk and A Liwo and H Leszczyfiski, JOURNAL OF COMPUTATIONAL CHEMISTRY, 44, 602-625 (2023). (DOI: 10.1002/jcc.27026) (abstract)
Surface enrichment structures in a binary polymer system with different stiffnesses confined in slits, WT Zhu and WP Cao, COLLOID AND POLYMER SCIENCE, 301, 31-39 (2023). (DOI: 10.1007/s00396-022-05041-6) (abstract)
Rejuvenation behavior of Cu-Zr-Al metallic glass under different thermal treatment: Experiments and simulation, MZ Wang and SL Lü and SS Wu and W Guo, JOURNAL OF ALLOYS AND COMPOUNDS, 934, 168058 (2023). (DOI: 10.1016/j.jallcom.2022.168058) (abstract)
Mechanical properties of Janus MoSSeNTs: A molecular dynamics simulation study, ZQ Guo and XB Li and MQ Wang and CZ Cheng, MECHANICS OF MATERIALS, 176, 104507 (2023). (DOI: 10.1016/j.mechmat.2022.104507) (abstract)
Different forms of silicon nanotubes and their interactions with DNA nucleotides: A molecular dynamics study, N Anbarloui and E Nadimi, PHYSICA B-CONDENSED MATTER, 649, 414491 (2023). (DOI: 10.1016/j.physb.2022.414491) (abstract)
Computing the solid-liquid interfacial free energy and anisotropy of the Al-Mg system using a MEAM potential with atomistic simulations, D Dolce and A Swamy and J Hoyt and P Choudhury, COMPUTATIONAL MATERIALS SCIENCE, 217, 111901 (2023). (DOI: 10.1016/j.commatsci.2022.111901) (abstract)
Molecular dynamics analysis of water flow through a multiply connected carbon nanotube channel, E Papadopoulou and GW Kim and P Koumoutsakos and G Kim, CURRENT APPLIED PHYSICS, 45, 64-71 (2023). (DOI: 10.1016/j.cap.2022.11.003) (abstract)
Brine Refrigerants for Low-cost, Safe Aqueous Supercapacitors with Ultra-long Stable Operation at Low Temperatures, CL You and WB Wu and WS Yuan and P Han and QY Zhang and X Chen and XH Yuan and LL Liu and JL Ye and LJ Fu and YP Wu, ADVANCED FUNCTIONAL MATERIALS, 33 (2023). (DOI: 10.1002/adfm.202208206) (abstract)
Understanding mechanisms of pyridine oxidation with ozone addition via reactive force field molecular dynamics simulations, ZZ Bai and XZ Jiang and KH Luo, CHEMICAL ENGINEERING SCIENCE, 266, 118290 (2023). (DOI: 10.1016/j.ces.2022.118290) (abstract)
Effect of different manufacturing methods on polyamide reverse-osmosis membranes for desalination: Insights from molecular dynamics simulations, Y Li and JL He and JR McCutcheon, DESALINATION, 547, 116204 (2023). (DOI: 10.1016/j.desal.2022.116204) (abstract)
Molecular geometry effect on gas transport through nanochannels: Beyond Knudsen theory, JH Qian and H Wu and FC Wang, APPLIED SURFACE SCIENCE, 611, 156613 (2023). (DOI: 10.1016/j.apsusc.2022.155613) (abstract)
Transport of Water Contaminated with Various Ions Through Nanoporous Graphene: A Molecular Dynamics Simulation, M Rahiminejad and V Mortazavi and A Moosavi and A Nouri-Borujerdi, TRANSPORT IN POROUS MEDIA, 146, 537-557 (2023). (DOI: 10.1007/s11242-022-01870-9) (abstract)
Atomistic modeling of tensile deformation and fracture of carbon fibers: Nanoscale stress redistribution, effect of local structural characteristics and nanovoids, M He and MI Arefev and K Joshi and LV Zhigilei, CARBON, 202, 528-546 (2023). (DOI: 10.1016/j.carbon.2022.10.092) (abstract)
Ferroelectric response to interlayer shifting and rotations in trilayer hexagonal Boron Nitride, EA Cortés and JM Florez and ES Morell, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 173, 111086 (2023). (DOI: 10.1016/j.jpcs.2022.111086) (abstract)
A low-temperature prismatic slip instability in Mg understood using machine learning potentials, X Liu and MR Niazi and T Liu and BL Yin and WA Curtin, ACTA MATERIALIA, 243, 118490 (2023). (DOI: 10.1016/j.actamat.2022.118490) (abstract)
Mixed alkaline earth effect on the structure and elastic modulus of CaO-MgO-Al2O3-SiO2 glasses: A molecular dynamics simulation, GX Gu and X Liu and LL Zhang and XT Wang and WX Wu and Y Cao and Y Qu and XJ Chen and YL Yue and JF Kang, JOURNAL OF NON- CRYSTALLINE SOLIDS, 600, 122027 (2023). (DOI: 10.1016/j.jnoncrysol.2022.122027) (abstract)
An atomistic modeling framework for valence change memory cells, M Kaniselvan and M Luisier and M Mladenovic, SOLID-STATE ELECTRONICS, 199, 108506 (2023). (DOI: 10.1016/j.sse.2022.108506) (abstract)
Combined experimental and molecular dynamic simulation study on low pressure solubility of CO2 in Thymol- Decanol based hydrophobic deep eutectic solvent and its binary mixtures with ethylene glycol, AR Harifi-Mood and M Sarafrazi and H Akbarzadeh and M Alinejad, SEPARATION AND PURIFICATION TECHNOLOGY, 306, 122575 (2023). (DOI: 10.1016/j.seppur.2022.122575) (abstract)
Lithium ion battery electrode manufacturing model accounting for 3D realistic shapes of active material particles, JH Xu and AC Ngandjong and CY Liu and FM Zanotto and O Arcelus and A Demortière and AA Franco, JOURNAL OF POWER SOURCES, 554, 232294 (2023). (DOI: 10.1016/j.jpowsour.2022.232294) (abstract)
Revisiting the structure, interaction, and dynamical property of ionic liquid from the deep learning force field, YL Ling and K Li and M Wang and JF Lu and CL Wang and YL Wang and HY He, JOURNAL OF POWER SOURCES, 555, 232350 (2023). (DOI: 10.1016/j.jpowsour.2022.232350) (abstract)
Dynamic lattice distortion in metallic nanocrystals, A Leonardi and M Leoni, ACTA MATERIALIA, 243, 118491 (2023). (DOI: 10.1016/j.actamat.2022.118491) (abstract)
Influence from connection of atomic clusters on the second peak splitting of pair distribution function in metallic glasses, F Li and JQ Zhang and XY Xu and H Wang and L Feng and H Chang, JOURNAL OF NON- CRYSTALLINE SOLIDS, 600, 122021 (2023). (DOI: 10.1016/j.jnoncrysol.2022.122021) (abstract)
Microstates and defects of incoherent S3 111 twin boundaries in aluminum, S Ahmad and T Brink and CH Liebscher and G Dehm, ACTA MATERIALIA, 243, 118499 (2023). (DOI: 10.1016/j.actamat.2022.118499) (abstract)
On the reliability of using reverse Monte Carlo simulations to construct the atomic structure model of metallic glasses, C Liu and Z Zhang and J Ding and E Ma, SCRIPTA MATERIALIA, 225, 115159 (2023). (DOI: 10.1016/j.scriptamat.2022.115159) (abstract)
How homogeneous and biphasic membranes contribute to the gas transfer: A molecular dynamics simulation study, TM Fang and CL Wei and XS Meng and GH Zhou and XM Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 201, 123644 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2022.123644) (abstract)
Friction dependence on the textured structure of an amorphous carbon surface: A reactive molecular dynamics study, NZ Du and CA Feng and K Chen and JH Qiao and DK Zhang and XW Li, APPLIED SURFACE SCIENCE, 610, 155584 (2023). (DOI: 10.1016/j.apsusc.2022.155584) (abstract)
Helium bubbles diffusion in aluminum: Influence of gas pressure, A Antropov and V Stegailov, JOURNAL OF NUCLEAR MATERIALS, 573, 154123 (2023). (DOI: 10.1016/j.jnucmat.2022.154123) (abstract)
The bonding of H in Zr under strain, J Smutna and MR Wenman and AP Horsfield and PA Burr, JOURNAL OF NUCLEAR MATERIALS, 573, 154124 (2023). (DOI: 10.1016/j.jnucmat.2022.154124) (abstract)
Predicting char yield of high-temperature resins, JR Gissinger and SR Zavada and JG Smith and J Kemppainen and I Gallegos and GM Odegard and EJ Siochi and KE Wise, CARBON, 202, 336-347 (2023). (DOI: 10.1016/j.carbon.2022.11.002) (abstract)
Molecular dynamics simulation of the interaction of food proteins with small molecules, X Hu and Z Zeng and J Zhang and D Wu and H Li and F Geng, FOOD CHEMISTRY, 405, 134824 (2023). (DOI: 10.1016/j.foodchem.2022.134824) (abstract)
Aligned multi-walled carbon nanotube-embodied hydrogel via low magnetic field: A strategy for engineering aligned injectable scaffolds, M Saranya and JT Koivisto and ACM Carvalho and F Sato and A Lassenberger and L Porcar and B Muchharla and S Talapatra and BH McDonagh and L Janssen and O Pitkanen and M Kellomaki and K Kordas and GS Lorite, COMPOSITES PART B-ENGINEERING, 248, 110398 (2023). (DOI: 10.1016/j.compositesb.2022.110398) (abstract)
Experimental and molecular dynamics studies on the consolidation of Hong Kong marine deposits under heating and vacuum preloading, ZJ Chen and WQ Feng and A Li and KYM Al-Zaoari and JH Yin, ACTA GEOTECHNICA, 18, 2569-2583 (2023). (DOI: 10.1007/s11440-022-01735-x) (abstract)
Ion rejection performances of functionalized porous graphene nanomembranes for wastewater purification: A molecular dynamics simulation study, E Tabasi and N Vafa and B Firoozabadi and A Salmankhani and S Nouranian and S Habibzadeh and AH Mashhadzadeh and C Spitas and MR Saeb, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 656, 130492 (2023). (DOI: 10.1016/j.colsurfa.2022.130492) (abstract)
Exploration of V-Cr-Fe-Co-Ni high-entropy alloys with high yield strength: A combination of machine learning and molecular dynamics simulation, L Chen and A Jarlöv and HL Seet and MLS Nai and YF Li and K Zhou, COMPUTATIONAL MATERIALS SCIENCE, 217, 111888 (2023). (DOI: 10.1016/j.commatsci.2022.111888) (abstract)
The Mechanism of Li Deposition on the Cu Substrates in the Anode-Free Li Metal Batteries, GM Lai and JY Jiao and C Fang and Y Jiang and LY Sheng and B Xu and CY Ouyang and JX Zheng, SMALL, 19 (2023). (DOI: 10.1002/smll.202205416) (abstract)
Signatures of anharmonic phonon transport in ultrahigh thermal conductance across atomically sharp metal/semiconductor interface, YX Xu and HZ Fan and ZG Li and YG Zhou, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 201, 123628 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2022.123628) (abstract)
A granular energy-controlled boundary condition for discrete element simulations of granular flows on erodible surfaces, CQ Zhu and Y Huang and J Sun, COMPUTERS AND GEOTECHNICS, 154, 105115 (2023). (DOI: 10.1016/j.compgeo.2022.105115) (abstract)
Relaxation dynamics in amorphous alloys under asymmetric cyclic shear deformation, PK Jana and NV Priezjev, JOURNAL OF NON-CRYSTALLINE SOLIDS, 600, 121996 (2023). (DOI: 10.1016/j.jnoncrysol.2022.121996) (abstract)
Atomistically-informed continuum modeling and isogeometric analysis of 2D materials over holey substrates, MK Choi and M Pasetto and ZX Shen and EB Tadmor and D Kamensky, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 170, 105100 (2023). (DOI: 10.1016/j.jmps.2022.105100) (abstract)
Removal of SiC at atomic and close-to-atomic scale by nanosecond ultraviolet laser, HJ An and JS Wang and FZ Fang, OPTICS AND LASER TECHNOLOGY, 158, 108863 (2023). (DOI: 10.1016/j.optlastec.2022.108863) (abstract)
A comprehensive methodology to study double emulsion stability, N Leister and V Götz and SJ Bachmann and S Nachtigall and S Hosseinpour and W Peukert and H Karbstein, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 630, 534-548 (2023). (DOI: 10.1016/j.jcis.2022.10.119) (abstract)
Oxidation of 2,6-dimethyl phenol in supercritical water: experimental and molecular dynamics simulation study, N Aghamohammadi and F Esmaeilzadeh and D Mowla and A Elhambakhsh, INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY, 20, 551-564 (2023). (DOI: 10.1007/s13762-022-04540-x) (abstract)
High-velocity transverse impact of monolayer graphene oxide by a molecular dynamics study, MRT Bidhendi and K Behdinan, COMPUTATIONAL MATERIALS SCIENCE, 216, 111881 (2023). (DOI: 10.1016/j.commatsci.2022.111881) (abstract)
Mechanical properties of tetragraphene single-layer: A molecular dynamics study, WHS Brandao and AL Aguiar and AF Fonseca and DS Galvao and JM De Sousa, MECHANICS OF MATERIALS, 176, 104503 (2023). (DOI: 10.1016/j.mechmat.2022.104503) (abstract)
Molecular dynamics simulation of chemical short-range order strengthening in FCC FeNiCrCoAlx alloys, LJ Yuan and R Tao and PC Wen and J Li and S Wang and D Li, PHYSICA B-CONDENSED MATTER, 649, 414447 (2023). (DOI: 10.1016/j.physb.2022.414447) (abstract)
Structure and properties of polymer/two-dimensional nanomaterials studied via molecular dynamics simulation: a review, MY Zhou and J Liu and LQ Zhang, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 11-31 (2023). (DOI: 10.1039/d2me00121g) (abstract)
Evaluation of copper spall response using Mie-Gruneisen equation-of- state parameters determined from molecular dynamics, F Wang and J Wang and ZP Qi and XY Wu and XG Zeng and X Yang, COMPUTATIONAL MATERIALS SCIENCE, 216, 111883 (2023). (DOI: 10.1016/j.commatsci.2022.111883) (abstract)
The embedded-seed-method molecular dynamics simulation of the crystallization of Al and the influence of the artificial initial stress, T Zhou and YQ Wu and JL You, JOURNAL OF CRYSTAL GROWTH, 601, 126928 (2023). (DOI: 10.1016/j.jcrysgro.2022.126928) (abstract)
Experimental and theoretical study of the influence of solvent on asphaltene-aggregates thermo-oxidation through high-pressure thermogravimetric analysis, OE Medina and I Moncayo-Riascos and AF Pérez-Cadenas and F Carrasco-Marín and CA Franco and FB Cortes, FUEL, 333, 126491 (2023). (DOI: 10.1016/j.fuel.2022.126491) (abstract)
Simulation study on the nano-crystalline Cu-Ag alloys with gradient segregation, F Zhang and K Liu and QY Tang and G Li and DS Zhu, MATERIALS LETTERS, 330, 133395 (2023). (DOI: 10.1016/j.matlet.2022.133395) (abstract)
An exact measurement of nucleation incubation times in isothermal crystallizations of liquid metal Al via configuration heredity, ZB Liu and Y Li and P Peng and KJ Dong, JOURNAL OF CRYSTAL GROWTH, 601, 126927 (2023). (DOI: 10.1016/j.jcrysgro.2022.126927) (abstract)
Thermal transport across graphene/GaN and MoS 2 /GaN interfaces, WL Bao and ZL Wang and BY Hu and DW Tang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 201, 123569 (2023). (DOI: 10.1016/j.ijheatmasstransfer.2022.123569) (abstract)
Reactive force field molecular dynamics simulation of pyridine combustion assisted by an electric field, ZZ Bai and XZ Jiang and KH Luo, FUEL, 333, 126455 (2023). (DOI: 10.1016/j.fuel.2022.126455) (abstract)
Investigation of the influence of the location of oxygenated functional groups in graphene nanostructures on water permeation via molecular dynamics simulations, TC Kueh and SH Chew and A Soh and YM Hung, APPLIED SURFACE SCIENCE, 609, 155414 (2023). (DOI: 10.1016/j.apsusc.2022.155414) (abstract)
Twinning and antitwinning in body-centered cubic metals, R Gröger and J Holzer and T Kruml, COMPUTATIONAL MATERIALS SCIENCE, 216, 111874 (2023). (DOI: 10.1016/j.commatsci.2022.111874) (abstract)
Restructuring of emergent grain boundaries at free surfaces - An interplay between core stabilization and elastic stress generation, XP Zhang and MY Wang and HL Wang and M Upmanyu and JJ Boland, ACTA MATERIALIA, 242, 118432 (2023). (DOI: 10.1016/j.actamat.2022.118432) (abstract)
Atomistic Simulations of Defects Production under Ion Irradiation in Epitaxial Graphene on SiC, M Jain and S Kretschmer and K Höflich and JMJ Lopes and AV Krasheninnikov, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 17 (2023). (DOI: 10.1002/pssr.202200292) (abstract)
Molecular Dynamics Simulation Study on the Effect of Mn on the Tensile Behavior of a Ferrite/Austenite Iron Bicrystal, WT Liu and T Han and LL Wang and BY Zhu and JX Jiang and JQ Zhou, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 32, 6810-6820 (2023). (DOI: 10.1007/s11665-022-07582-x) (abstract)
Friction characteristics in graphene/MoS2 heterojunction, XL Yang and W Wang, SURFACE SCIENCE, 728, 122207 (2023). (DOI: 10.1016/j.susc.2022.122207) (abstract)
An interfacial gas-enrichment strategy for mitigating hydrate adhesion and blockage, R Ma and SB Xiao and YH Chang and YQ Fu and JY He and ZL Zhang, CHEMICAL ENGINEERING JOURNAL, 453, 139918 (2023). (DOI: 10.1016/j.cej.2022.139918) (abstract)
1.7 Times thermal expansion from glass to liquid, T Lu and SL Liu and YH Sun and ZY Liu and WH Wang and MX Pan, ACTA MATERIALIA, 242, 118450 (2023). (DOI: 10.1016/j.actamat.2022.118450) (abstract)
Parallel algorithm for particle-grid dual discretization, LY Zhao and S Wang and Y Liu, COMPUTATIONAL MECHANICS, 71, 257-276 (2023). (DOI: 10.1007/s00466-022-02237-z) (abstract)
High energy density flexible and ecofriendly lithium-ion smart battery, OA Kuznetsov and S Mohanty and E Pigos and GG Chen and W Cai and AR Harutyunyan, ENERGY STORAGE MATERIALS, 54, 266-275 (2023). (DOI: 10.1016/j.ensm.2022.10.023) (abstract)
Modeling surface segregation of smart PU coatings at hydrophilic and hydrophobic interfaces via coarse-grained molecular dynamics and mesoscopic simulations, D Kizilkaya and H Ghermezcheshme and SE Sabzevar and H Makki and G Kacar, PROGRESS IN ORGANIC COATINGS, 174, 107279 (2023). (DOI: 10.1016/j.porgcoat.2022.107279) (abstract)
The effect of cross-linker structure on interfacial interactions, polymer dynamics and network composition in an epoxy-amine resin, S Morsch and CR Wand and S Gibbon and M Irwin and F Siperstein and S Lyon, APPLIED SURFACE SCIENCE, 609, 155380 (2023). (DOI: 10.1016/j.apsusc.2022.155380) (abstract)
Interaction mechanism of uranium(VI) with chitosan hydrogel: Insights from the perspective of adsorbent and adsorbate, JQ Yu and J Wang and JH Zhu and Y Li and Q Liu and J Yu and RM Li and PL Liu and HS Zhang, DESALINATION, 546, 116194 (2023). (DOI: 10.1016/j.desal.2022.116194) (abstract)
The Z1+package: Shortest multiple disconnected path for the analysis of entanglements in macromolecular systems, M Kröger and JD Dietz and RS Hoy and C Luap, COMPUTER PHYSICS COMMUNICATIONS, 283, 108567 (2023). (DOI: 10.1016/j.cpc.2022.108567) (abstract)
Soft abrasive facilitating materials removal of SiO2/Si bilayer materials: A molecular dynamics study, J Chen and L Fang and HQ Chen and K Sun and J Han, MATERIALS CHEMISTRY AND PHYSICS, 293, 126927 (2023). (DOI: 10.1016/j.matchemphys.2022.126927) (abstract)
A Riemannian stochastic representation for quantifying model uncertainties in molecular dynamics simulations, H Zhang and J Guilleminot, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 403, 115702 (2023). (DOI: 10.1016/j.cma.2022.115702) (abstract)
Molecular dynamics study of defect evolutions and mechanical properties of W/Fe semi-coherent interfaces under irradiation, L Chen and KX Lei and Q Wang and L Wang and HR Gong, VACUUM, 207, 111618 (2023). (DOI: 10.1016/j.vacuum.2022.111618) (abstract)
Cu-Cu low-temperature diffusion bonding by spark plasma sintering: Void closure mechanism and mechanical properties, WD Li and YX Liang and Y Bai and TS Lin and BS Li and JC Feng, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 139, 210-223 (2023). (DOI: 10.1016/j.jmst.2022.08.031) (abstract)
Revealing the wetting mechanism of Li plus -doped ionic liquids on the TiO2 surface, CL Wang and GY Liu and RQ Cao and Y Xia and YL Wang and Y Nie and C Yang and HY He, CHEMICAL ENGINEERING SCIENCE, 265, 118211 (2023). (DOI: 10.1016/j.ces.2022.118211) (abstract)
Identification of medium range order defects and their critical effect on spallation of Cu64Zr36 metallic glass, Y Liu and JR Luo and X Huang, JOURNAL OF ALLOYS AND COMPOUNDS, 932, 167591 (2023). (DOI: 10.1016/j.jallcom.2022.167591) (abstract)
Deciphering the electronic-level mechanism of Na plus transport in a graphdiyne desalination membrane with periodic nanopores, JJ Xu and K Meng and YT Niu and CH Zhang and K Xu and J Rong and Y Wei and XH Yu, DESALINATION, 546, 116183 (2023). (DOI: 10.1016/j.desal.2022.116183) (abstract)
Weak coulomb interaction between anions and Na plus during solvation enabling desirable solid electrolyte interphase and superior kinetics for HC-based sodium ion batteries, X Hou and TY Li and YL Qiu and MQ Jiang and Q Zheng and XF Li, CHEMICAL ENGINEERING JOURNAL, 453, 139932 (2023). (DOI: 10.1016/j.cej.2022.139932) (abstract)
Molecular dynamics study of the robust superlubricity in penta-graphene van der Waals layered structures, S Sun and GL Ru and WH Qi and WM Liu, TRIBOLOGY INTERNATIONAL, 177, 107988 (2023). (DOI: 10.1016/j.triboint.2022.107988) (abstract)
Current rectification by nanoparticles in bipolar nanopores, A Córdoba and JMM de Oca and J Dhanasekaran and SB Darling and JJ de Pablo, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 289-299 (2023). (DOI: 10.1039/d2me00187j) (abstract)
Generative multiscale analysis of de novo proteome- inspired molecular structures and nanomechanical optimization using a VoxelPerceiver transformer model, ZZ Yang and YC Hsu and MJ Buehler, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 170, 105098 (2023). (DOI: 10.1016/j.jmps.2022.105098) (abstract)
Molecular dynamics simulations of the microscopic mechanism of thermal conductivity enhancement of ethylene Glycol-Water-Au nanofluids, L Zhang and YY Jing and PP Qu and WJ Wang and XY Yao, APPLIED SURFACE SCIENCE, 609, 155389 (2023). (DOI: 10.1016/j.apsusc.2022.155389) (abstract)
Examining solid-state sintering of AlCoCrFeNi multi-principal element alloy by molecular simulations, P Sreeramagiri and P Sharma and C Das and G Balasubramanian, COMPUTATIONAL MATERIALS SCIENCE, 216, 111875 (2023). (DOI: 10.1016/j.commatsci.2022.111875) (abstract)
Mechanism of activator and pore surface adsorption in aluminum-based flameless ration heaters: A molecular dynamics study, K Si and CX Liu and JJ Fang and H Yin and CJ Zhang, APPLIED SURFACE SCIENCE, 609, 155343 (2023). (DOI: 10.1016/j.apsusc.2022.155343) (abstract)
The nature and motion of deformation-induced dislocations in SrTiO3: Insights from atomistic simulations, AJ Klomp and L Porz and K Albe, ACTA MATERIALIA, 242, 118404 (2023). (DOI: 10.1016/j.actamat.2022.118404) (abstract)
Unexpected dynamic transformation from α phase to β phase in zirconium alloy revealed by in-situ neutron diffraction during high temperature deformation, BQ Guo and WQ Mao and Y Chong and A Shibata and S Harjo and W Gong and HC Chen and JJ Jonas and N Tsuji, ACTA MATERIALIA, 242, 118427 (2023). (DOI: 10.1016/j.actamat.2022.118427) (abstract)
Microscopic liquid-gas interface effect on liquid wetting, JM Zhang and W Ding and ZK Wang and H Wang and U Hampel, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 630, 813-822 (2023). (DOI: 10.1016/j.jcis.2022.10.062) (abstract)
Raking Process for Powder Bed Fusion of Ti-6Al-4V Alloy Powder Analyzed by Discrete Element Method, M Okugawa and Y Isono and Y Koizumi and T Nakano, MATERIALS TRANSACTIONS, 64, 37-43 (2023). (DOI: 10.2320/matertrans.MT- MLA2022010) (abstract)
Atomic Simulation of Effect of Stress-Relief Annealing on the Regulation of Residual Stress in Nano-cutting of γ-TiAl Alloy, P Yao and RC Feng and H Cao and Y Liu and HY Li and CL Lei and JC Zhang and WY Jin, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 32, 6380-6392 (2023). (DOI: 10.1007/s11665-022-07548-z) (abstract)
A fluorescent multi-domain protein reveals the unfolding mechanism of Hsp70, S Tiwari and B Fauvet and S Assenza and P De Los Rios and P Goloubinoff, NATURE CHEMICAL BIOLOGY, 19, 198-+ (2023). (DOI: 10.1038/s41589-022-01162-9) (abstract)
Multi-scale analysis of thermoelastic properties of graphene foam/PDMS composites, S Khosravani and MH Sadr and E Carrera and A Pagani and AR Sanchez-Majano, COMPUTATIONAL MATERIALS SCIENCE, 216, 111842 (2023). (DOI: 10.1016/j.commatsci.2022.111842) (abstract)
Tribological Design by Molecular Dynamics Simulation: Influence of the Molecular Structure on Wall Slip and Bulk Shear, S Mehrnia and PF Pelz, CHEMICAL ENGINEERING & TECHNOLOGY, 46, 95-101 (2023). (DOI: 10.1002/ceat.202200448) (abstract)
Compressive solitary waves in black phosphorene, IA Shepelev and ID Kolesnikov and EA Korznikova and SV Dmitriev, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 146, 115519 (2023). (DOI: 10.1016/j.physe.2022.115519) (abstract)
Combinatorial aerosol deposition of bismuth-antimony thermoelectric coatings with tunable composition, GY Song and JM Adamczyk and ES Toberer and CJ Hogan, APPLIED SURFACE SCIENCE, 609, 155245 (2023). (DOI: 10.1016/j.apsusc.2022.155245) (abstract)
Abnormal notch brittleness induced by short-range ordering in low- cobalt iron-cobalt alloys under tensile and impact loading: A combined experimental and molecular dynamics simulation study, YL Li and DB Yang and WJ Qiang, JOURNAL OF ALLOYS AND COMPOUNDS, 931, 167588 (2023). (DOI: 10.1016/j.jallcom.2022.167588) (abstract)
VELAS: An open-source toolbox for visualization and analysis of elastic anisotropy, Z Ran and CM Zou and ZJ Wei and HW Wang, COMPUTER PHYSICS COMMUNICATIONS, 283, 108540 (2023). (DOI: 10.1016/j.cpc.2022.108540) (abstract)
Anisotropic deformation mechanism of {110} hexagonal dislocation networks in BCC Iron, H Ghaffarian and D Jang, SCRIPTA MATERIALIA, 223, 115097 (2023). (DOI: 10.1016/j.scriptamat.2022.115097) (abstract)
Temperature effect on mechanical and thermal properties of multicomponent rare-earth zirconate pyrochlores, Y Fan and Q Wu and Y Yao and JM Wang and JL Zhao and B Liu, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 1500-1512 (2023). (DOI: 10.1111/jace.18816) (abstract)
Nacre-inspired biodegradable nanocellulose/MXene/AgNPs films with high strength and superior gas barrier properties, SW Tang and ZG Wu and XY Li and FW Xie and DD Ye and E Ruiz-Hitzky and LS Wei and XY Wang, CARBOHYDRATE POLYMERS, 299, 120204 (2023). (DOI: 10.1016/j.carbpol.2022.120204) (abstract)
Mechanism of crack propagation in penta-graphene, XZ Wang and JW Che and WJ Huang and J Linghu and ZY Hou, VACUUM, 207, 111582 (2023). (DOI: 10.1016/j.vacuum.2022.111582) (abstract)
Size effect on the mechanical responses of aluminum nanoparticles under indentation: A molecular dynamics study, C Chen and LY Zhao and Y Liu, TRIBOLOGY INTERNATIONAL, 177, 107959 (2023). (DOI: 10.1016/j.triboint.2022.107959) (abstract)
Distortion of SiC lattice induced by carbon-coating on (100) and (111) surfaces- ab-initio and molecular dynamics study, S Stelmakh and K Skrobas and K Stefanska-Skrobas and S Gierlotka and B Palosz, SURFACE SCIENCE, 728, 122179 (2023). (DOI: 10.1016/j.susc.2022.122179) (abstract)
Insight into the loop-punching mechanism for He bubble growth: The plastic deformation modes and their competition, K Xu and S Jin and YH Li and HB Zhou and HX Xie and N Gao and F Gao and GH Lu, COMPUTATIONAL MATERIALS SCIENCE, 216, 111825 (2023). (DOI: 10.1016/j.commatsci.2022.111825) (abstract)
Accurate interatomic potential for the nucleation in liquid Ti-Al binary alloy developed by deep neural network learning method, B Zhai and HP Wang, COMPUTATIONAL MATERIALS SCIENCE, 216, 111843 (2023). (DOI: 10.1016/j.commatsci.2022.111843) (abstract)
Nucleation of water vapor on nanodimpled surfaces: Effects of curvature radius and surface wettability, SY Wang and ZJ Wang and DQ Wang and YR Yang and SF Zheng and SR Gao and XD Wang and DJ Lee, APPLIED THERMAL ENGINEERING, 219, 119437 (2023). (DOI: 10.1016/j.applthermaleng.2022.119437) (abstract)
Linear viscoelastic shear and bulk relaxation moduli in poly(tetramethylene oxide) (PTMO) using united-atom molecular dynamics, Z Shireen and E Hajizadeh and P Daivis and C Brandl, COMPUTATIONAL MATERIALS SCIENCE, 216, 111824 (2023). (DOI: 10.1016/j.commatsci.2022.111824) (abstract)
Graphene oxide nanofiltration membranes with confined Na plus in two- dimensional nanochannels, GK Zhao and K Zhou and RR Hu and HW Zhu, SEPARATION AND PURIFICATION TECHNOLOGY, 304, 122321 (2023). (DOI: 10.1016/j.seppur.2022.122321) (abstract)
Graphene oxide nanofiltration membranes with confined Na+ in two-dimensional nanochannels, GK Zhao and K Zhou and RR Hu and HW Zhu, SEPARATION AND PURIFICATION TECHNOLOGY, 304, 122321 (2023). (DOI: 10.1016/j.seppur.2022.122321) (abstract)
Glass-ceramics in dentistry: Fundamentals, technologies, experimental techniques, applications, and open issues, M Montazerian and F Baino and E Fiume and C Migneco and A Alaghmandfard and O Sedighi and AV DeCeanne and CJ Wilkinson and JC Mauro, PROGRESS IN MATERIALS SCIENCE, 132, 101023 (2023). (DOI: 10.1016/j.pmatsci.2022.101023) (abstract)
Investigating the origin of the core-shell structure of polymeric nanofibers during fabrication process at the atomistic scale, KY Peng and HH Huang, APPLIED SURFACE SCIENCE, 608, 155105 (2023). (DOI: 10.1016/j.apsusc.2022.155105) (abstract)
Role of boron nitride nanosheet coatings on aluminum substrates during the nanoindentation from the atomic perspective, JM Li and YH Huang and YQ Zhou and FL Zhu, APPLIED SURFACE SCIENCE, 608, 155126 (2023). (DOI: 10.1016/j.apsusc.2022.155126) (abstract)
Hydroxylation and water-surface interaction for S-glass and silica glass using ReaxFF based molecular dynamics simulations, J Yeon and SC Chowdhury and JW Gillespie, APPLIED SURFACE SCIENCE, 608, 155078 (2023). (DOI: 10.1016/j.apsusc.2022.155078) (abstract)
Percolation of co-continuous domains in tapered copolymer networks, H Zhang and RA Riggleman, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 115-122 (2023). (DOI: 10.1039/d2me00162d) (abstract)
Efficient Pd on carbon catalyst for ammonium formate dehydrogenation: Effect of surface oxygen functional groups, Z Dong and A Mukhtar and T Ludwig and SA Akhade and SY Kang and B Wood and K Grubel and M Engelhard and T Autrey and HF Lin, APPLIED CATALYSIS B-ENVIRONMENTAL, 321, 122015 (2023). (DOI: 10.1016/j.apcatb.2022.122015) (abstract)
Preparation of WS2 with Varying Thickness and Its Enhanced Anti-wear Property in Resin-Based Carbon Composites, GM Ren and CJ Tu and YL Liu and P Gong and HY Yang and YX Chen and YX Xu and JY Tian, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 32, 3515-3526 (2023). (DOI: 10.1007/s11665-022-07372-5) (abstract)
Structural and rheological properties of CuZrAl metallic glasses under pressure preloading, N Amigo, COMPUTATIONAL MATERIALS SCIENCE, 216, 111819 (2023). (DOI: 10.1016/j.commatsci.2022.111819) (abstract)
MULTICOMP package for multilevel simulation of polymer nanocomposites, MA Akhukov and VA Chorkov and AA Gavrilov and DV Guseva and PG Khalatur and AR Khokhlov and AA Kniznik and PV Komarov and MV Okun and BV Potapkin and VY Rudyak and DB Shirabaykin and AS Skomorokhov and SV Trepalin, COMPUTATIONAL MATERIALS SCIENCE, 216, 111832 (2023). (DOI: 10.1016/j.commatsci.2022.111832) (abstract)
Theoretical study of the thermal conductivity of silica glass-crystal composites, H Kim and YJ Yang and H Tokunaga and A Koike and M Ono and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 977-987 (2023). (DOI: 10.1111/jace.18806) (abstract)
M-Chem: a modular software package for molecular simulation that spans scientific domains, J Witek and JP Heindel and XY Guan and I Leven and HX Hao and P Naullage and A LaCour and S Sami and MFSJ Menger and DV Cofer-Shabica and E Berquist and S Faraji and E Epifanovsky and T Head- Gordon, MOLECULAR PHYSICS, 121 (2023). (DOI: 10.1080/00268976.2022.2129500) (abstract)
Chemical reaction on silicon carbide wafer (0 0 0 1 and 0 0 0-1) with water molecules in nanoscale polishing, ZG Tian and J Lu and QF Luo and XP Xu, APPLIED SURFACE SCIENCE, 607, 155090 (2023). (DOI: 10.1016/j.apsusc.2022.155090) (abstract)
Experimental and molecular dynamics approach to evaluate the thermo- rheological properties of CuO nanofluids for heat transfer application, PK Das and Z Ahmed, PARTICULATE SCIENCE AND TECHNOLOGY, 41, 555-569 (2023). (DOI: 10.1080/02726351.2022.2124472) (abstract)
Microstructure Effects on Mechanical Properties of FeNiCrCoCu Nanoporous High-Entropy Alloy with Bicontinuous Characteristics, ZH Su and YH Zhang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 32, 5653-5665 (2023). (DOI: 10.1007/s11665-022-07467-z) (abstract)
Photoisomerization and local stability in molecular and polymer-network glasses, KM Salerno and JL Lenhart and J de Pablo and TW Sirk, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 8, 105-114 (2023). (DOI: 10.1039/d2me00092j) (abstract)
The monotonicity behavior of density profiles at vapor-liquid interfaces of mixtures, S Stephan and H Cárdenas and A Mejía and EA Müller, FLUID PHASE EQUILIBRIA, 564, 113596 (2023). (DOI: 10.1016/j.fluid.2022.113596) (abstract)
Investigation of surface structure-wettability coupling on heat transfer and flow characteristics in nanochannels, Z Song and XS Shang and Z Cui and Y Liu and Q Cao, APPLIED THERMAL ENGINEERING, 218, 119362 (2023). (DOI: 10.1016/j.applthermaleng.2022.119362) (abstract)
Atomic diffusion behavior in electromagnetic pulse welding, CX Li and CN Xu and Y Zhou and D Chen and XM Wang and Y Mi, MATERIALS LETTERS, 330, 133242 (2023). (DOI: 10.1016/j.matlet.2022.133242) (abstract)
Size effects on the structural and physical properties of Cu50Zr50 metallic glass nanoparticles br, DD Li and JT Zhou and H Chen and BY Qu and RL Zhou, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 145, 115502 (2023). (DOI: 10.1016/j.physe.2022.115502) (abstract)
Hybrid Nanostructures and Stabilized Mechanical Properties of High- Entropy Alloy Induced by Warm Laser Shock Peening, T Shu and N Hu and J Yuan and F Liu and GJ Cheng, ADVANCED ENGINEERING MATERIALS, 25 (2023). (DOI: 10.1002/adem.202201066) (abstract)
The synergistic effect during co-combustion of municipal sludge and coal: Experimental and ReaxFF molecular dynamic study, T Xu and CB Wang and DK Hong and S Li and S Yue, ENERGY, 262, 125553 (2023). (DOI: 10.1016/j.energy.2022.125553) (abstract)
Interfacial mechanical properties of tetrahydrofuran hydrate-solid surfaces: Implications for hydrate management, YW Lin and T Li and SY Liu and Q Shi and K Xu and ZS Zhang and JY Wu, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 629, 326-335 (2023). (DOI: 10.1016/j.jcis.2022.09.081) (abstract)
On the fluidization of cohesive powders: Differences and similarities between micro- and nano-sized particle gas-solid fluidization, R Kamphorst and KQ Wu and S Salameh and GMH Meesters and JR van Ommen, CANADIAN JOURNAL OF CHEMICAL ENGINEERING, 101, 227-243 (2023). (DOI: 10.1002/cjce.24615) (abstract)
Synthesis and characterization of a novel colorimetric and fluorometric probe "Turn-on" for the detection of Cu2+of derivatives rhodamine, C Segura and O Yanez and A Galdamez and V Tapia and MT Nunez and I Osorio- Roman and C Garcia and O Garcia-Beltran, JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 434, 114278 (2023). (DOI: 10.1016/j.jphotochem.2022.114278) (abstract)
Optimization of acetamide based deep eutectic solvents with dual cations for high performance and low temperature-tolerant aqueous zinc ion batteries via tuning the ratio of co-solvents, TY Chen and TJ Lin and B Vedhanarayanan and HH Shen and TW Lin, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 629, 166-178 (2023). (DOI: 10.1016/j.jcis.2022.09.047) (abstract)
Studying the Synergistic Roles of Nanostructures on the Rapid Boiling Process Using Molecular Dynamics Simulation, S Ahmad and CK Cheng and KT Lau and SA Khan and XY Huang and JY Zhao, HEAT TRANSFER ENGINEERING, 44, 1193-1207 (2023). (DOI: 10.1080/01457632.2022.2127043) (abstract)
Three Approaches for Representing the Statistical Uncertainty on Atom- Counting Results in Quantitative ADF STEM, A De Wael and A De Backer and CP Yu and DG Sentürk and I Lobato and C Faes and S Van Aert, MICROSCOPY AND MICROANALYSIS, 29, 374-383 (2023). (DOI: 10.1017/S1431927622012284) (abstract)
Effect of radiation and substitution of Ce4+ at Zr site in Y4Zr3O12 using collision cascades: a molecular dynamics simulation study, M Ado and QY Wang and SA Ibrahim and SO Adede, JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 60, 415-424 (2023). (DOI: 10.1080/00223131.2022.2122615) (abstract)
Correlating dislocation mobility with local lattice distortion in refractory multi-principal element alloys, B Chen and SZ Li and J Ding and XD Ding and J Sun and E Ma, SCRIPTA MATERIALIA, 222, 115048 (2023). (DOI: 10.1016/j.scriptamat.2022.115048) (abstract)
Molecular dynamics simulation of droplet evaporation in a one- dimensional standing wave acoustic field, LH Liu and YF Han and Q Wang and QF Fu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 184, 107939 (2023). (DOI: 10.1016/j.ijthermalsci.2022.107939) (abstract)
Head-on impact of metal microparticles: Aggregation or separation?, JQ Hu and XM Liu and YG Wei, INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 171, 104388 (2023). (DOI: 10.1016/j.ijimpeng.2022.104388) (abstract)
The role of temperature on defect diffusion and nanoscale patterning in graphene, O Dyck and S Yeom and S Dillender and AR Lupini and M Yoon and S Jesse, CARBON, 201, 212-221 (2023). (DOI: 10.1016/j.carbon.2022.09.006) (abstract)
Atomic insights into mechanisms of carbon coating on titania nanoparticle during flame synthesis, DY Hou and Q Mao and YH Ren and KH Luo, CARBON, 201, 189-199 (2023). (DOI: 10.1016/j.carbon.2022.09.002) (abstract)
GenEvaPa: A generic evaporation package for modeling evaporation in molecular dynamics simulations, B Harris and GY Liu and R Faller, COMPUTER PHYSICS COMMUNICATIONS, 282, 108539 (2023). (DOI: 10.1016/j.cpc.2022.108539) (abstract)
Local atomic environment analysis of short and long-range solute-solute interactions in a symmetric tilt grain boundary, T Nenninger and F Sansoz, SCRIPTA MATERIALIA, 222, 115045 (2023). (DOI: 10.1016/j.scriptamat.2022.115045) (abstract)
The multicomponent oxide glass as a statistical ensemble of neighboring glassy compounds in the composition space, MB Wu and GW Tang and GQ Qian and Q Qian and DD Chen and GP Dong and ZM Yang, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 306-316 (2023). (DOI: 10.1111/jace.18763) (abstract)
Regimes of evaporation and mixing behaviors of nanodroplets at transcritical conditions, N Ly and A Majumdar and M Ihme, FUEL, 331, 125870 (2023). (DOI: 10.1016/j.fuel.2022.125870) (abstract)
Wettability of soft PLGA surfaces predicted by experimentally augmented atomistic models, FM Bellussi and OM Roscioni and E Rossi and A Cardellini and M Provenzano and L Persichetti and V Kudryavtseva and G Sukhorukov and P Asinari and M Sebastiani and M Fasano, MRS BULLETIN, 48, 108-117 (2023). (DOI: 10.1557/s43577-022-00380-9) (abstract)
Influence of Carbon Nanotube Defects on the Elastic Modulus of Nanocomposite: Multiscale Simulation, K Bhowmik and N Khutia and M Tarfaoui and A Basu and S Akhtar and S Dey and AR Chowdhury, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 32, 2356-2369 (2023). (DOI: 10.1007/s11665-022-07287-1) (abstract)
Molecular Dynamics Simulation of Entangled Melts at High Rates: Identifying Entanglement Lockup Mechanism Leading to True Strain Hardening, YX Zheng and M Tsige and SQ Wang, MACROMOLECULAR RAPID COMMUNICATIONS, 44, 2200159 (2023). (DOI: 10.1002/marc.202200159) (abstract)
Insights into the leaching behavior of pollucite glass-ceramics at the initial stage, HL Yang and SQ Ma and SJ Zhao and QK Wang and XH Liu and PG He and DC Jia and Y Zhou, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 106, 657-670 (2023). (DOI: 10.1111/jace.18726) (abstract)
Transport properties of mixtures of acid gases with aqueous monoethanolamine solutions: A molecular dynamics study, HM Polat and F de Meyer and C Houriez and C Coquelet and OA Moultos and TJH Vlugt, FLUID PHASE EQUILIBRIA, 564, 113587 (2023). (DOI: 10.1016/j.fluid.2022.113587) (abstract)
Structural and dynamical characterization of water on Ti2C MXene surface: a molecular dynamics approach, D Saayed and M Foroutan, JOURNAL OF THE IRANIAN CHEMICAL SOCIETY, 20, 327-338 (2023). (DOI: 10.1007/s13738-022-02661-1) (abstract)
Shock-induced collapse and migration of nanoscale He bubble in single crystal Al, JL Shao and WD Wu, SCRIPTA MATERIALIA, 222, 115033 (2023). (DOI: 10.1016/j.scriptamat.2022.115033) (abstract)
Impact of organic solutes on capillary phenomena in water- CO2-quartz systems, EWH Sun and IC Bourg, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 629, 265-275 (2023). (DOI: 10.1016/j.jcis.2022.08.124) (abstract)
Defect identification in simulated Bragg coherent diffraction imaging by automated AI, W Judge and H Chan and S Sankaranarayanan and RJ Harder and J Cabana and MJ Cherukara, MRS BULLETIN, 48, 124-133 (2023). (DOI: 10.1557/s43577-022-00342-1) (abstract)
Shuffling pathway of anti-twinning in body-centered-cubic metals, HX Xie and GB Wei and JP Du and A Ishii and GH Lu and PJ Yu and S Ogata, SCRIPTA MATERIALIA, 222, 114999 (2023). (DOI: 10.1016/j.scriptamat.2022.114999) (abstract)
Exploring reaction mechanism for ammonia/methane combustion via reactive molecular dynamics simulations, J Wang and XZ Jiang and KH Luo, FUEL, 331, 125806 (2023). (DOI: 10.1016/j.fuel.2022.125806) (abstract)
Microscopic molecular insights into methane hydrate growth on the surfaces of clay minerals: Experiments and molecular dynamics simulations, R Wang and B Liao and JT Wang and JS Sun and YD Wang and JL Wang and QB Wang and YZ Qu and RC Cheng, CHEMICAL ENGINEERING JOURNAL, 451, 138757 (2023). (DOI: 10.1016/j.cej.2022.138757) (abstract)
Total free energy analysis of fully hydrated proteins, J Kalayan and A Chakravorty and J Warwicker and RH Henchman, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 91, 74-90 (2023). (DOI: 10.1002/prot.26411) (abstract)
Tuning the lanthanum hydrolysis induced assembly process using long linear chains with -N+(CH3)3 groups for efficient phosphate removal, XL Li and YL Wang and SX Dong and CY Liu and SY Wang and WF Liu, CHEMICAL ENGINEERING JOURNAL, 451, 138713 (2023). (DOI: 10.1016/j.cej.2022.138713) (abstract)
Dynamic and kinetic properties of point defects in γ U-10Mo: a molecular dynamics study, A Ullah and QY Wang and YS Song, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 178, 208-218 (2023). (DOI: 10.1080/10420150.2022.2113079) (abstract)
The dual role of interlayer crosslinks leads to an abnormal behavior of interlayer thermal resistance in multilayer graphene, Y Chen and J Wan and Y Chen and HS Qin and YL Liu and QX Pei and YW Zhang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 183, 107871 (2023). (DOI: 10.1016/j.ijthermalsci.2022.107871) (abstract)
Local chemical ordering and its impact on radiation damage behavior of multi-principal element alloys, LQ Liu and XJ Liu and Q Du and H Wang and Y Wu and SH Jiang and ZP Lu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 135, 13-25 (2023). (DOI: 10.1016/j.jmst.2022.05.062) (abstract)
A multiscale approach to modeling the frictional behavior of the materials produced by additive manufacturing technologies, A Smolin and E Shilko and A Grigoriev and E Moskvichev and A Fillipov and N Shamarin and A Dmitriev and A Nikonov and E Kolubaev, CONTINUUM MECHANICS AND THERMODYNAMICS, 35, 1353-1385 (2023). (DOI: 10.1007/s00161-022-01135-2) (abstract)
Characterization of the material behavior and identification of effective elastic moduli based on molecular dynamics simulations of coarse-grained silica, M Ries and C Bauer and F Weber and P Steinmann and S Pfaller, MATHEMATICS AND MECHANICS OF SOLIDS, 28, 1216-1231 (2023). (DOI: 10.1177/10812865221108099) (abstract)
Creep and Recovery Behavior of Vitrimers with Fast Bond Exchange Rate, A Perego and F Khabaz, MACROMOLECULAR RAPID COMMUNICATIONS, 44, 2200313 (2023). (DOI: 10.1002/marc.202200313) (abstract)
Phononic origin of structural lubrication, Y Dong and YK Wang and ZQ Duan and SY Huang and Y Tao and X Lu and Y Zhang and YJ Kan and ZY Wei and DY Li and YF Chen, FRICTION, 11, 966-976 (2023). (DOI: 10.1007/s40544-022-0636-3) (abstract)
Formation energetics/dynamics of icosahedral clusters in supercooled metallic liquids in the dynamic equilibrium regime: Gibbs free energy, entropy, enthalpy, and connection to coordination shells, TY Chang and ZM Wang and DH Xu, JOURNAL OF MATERIALS RESEARCH, 38, 179-186 (2023). (DOI: 10.1557/s43578-022-00664-5) (abstract)
Effect of Powder Bed Fusion Process Parameters on Microstructural and Mechanical Properties of FeCrNi MEA: An Atomistic Study, IR Jamil and AM Mustaquim and M Islam and MSH Thakur and MN Hasan, METALS AND MATERIALS INTERNATIONAL, 29, 659-673 (2023). (DOI: 10.1007/s12540-022-01263-z) (abstract)
Data-driven modeling for thermo-elastic properties of vacancy-defective graphene reinforced nanocomposites with its application to functionally graded beams, SY Zhao and YY Zhang and YH Zhang and W Zhang and J Yang and S Kitipornchai, ENGINEERING WITH COMPUTERS, 39, 3023-3039 (2023). (DOI: 10.1007/s00366-022-01710-w) (abstract)
The Effect of Temperature on Silicon Nucleation from Melt in Seed- assisted Growth - a Molecular Dynamics Study, MY Xia and SL Liu and SH Liu and JH Wu and XL Gan and NG Zhou, SILICON, 15, 405-415 (2023). (DOI: 10.1007/s12633-022-02024-8) (abstract)
Molecular dynamics study on coupled ion transport in aluminium-doped cement-based materials: effect of concentration, RJ Wen and YM Tu and T Guo and Q Yu and P Shi and YH Ji and O Das and M Försth and G Sas and L Elfgren, ADVANCES IN CEMENT RESEARCH, 35, 81-95 (2023). (DOI: 10.1680/jadcr.22.00028) (abstract)
Large-scale atomistic simulation of dislocation core structure in face- centered cubic metal with Deep Potential method, FL Deng and HY Wu and R He and PJ Yang and ZC Zhong, COMPUTATIONAL MATERIALS SCIENCE, 218, 111941 (2023). (DOI: 10.1016/j.commatsci.2022.111941) (abstract)
Evolution and influence of GaN/AlN heterointerface during the thinning process of GaN film, YQ Zhou and YH Huang and JM Li and FL Zhu, APPLIED SURFACE SCIENCE, 608, 155151 (2023). (DOI: 10.1016/j.apsusc.2022.155151) (abstract)
Effects of Various Cross Sections on Elastoplastic Behavior of Fe Nanowires under Tension/Compression, SMN Souq and FA Ghasemi and MMS Fakhrabadi, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 32, 423-437 (2023). (DOI: 10.1007/s11665-022-07091-x) (abstract)
Shear-activated chemisorption and association of cyclic organic molecules, FH Bhuiyan and YS Li and SH Kim and A Martini, FARADAY DISCUSSIONS, 241, 194-205 (2023). (DOI: 10.1039/d2fd00086e) (abstract)
Fracture mechanisms of sodium silicate glasses, JM Rimsza and RE Jones, INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE, 14, 27-37 (2023). (DOI: 10.1111/ijag.16594) (abstract)
Understanding creep behavior of carbon fiber/epoxy interface via molecular dynamics simulation, LH Tam and RD Wu and MAN Minkeng and JQ Jiang and A Zhou and HL Hao and ZC Yu and C Wu, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 30, 4052-4064 (2023). (DOI: 10.1080/15376494.2022.2088906) (abstract)
Improved liquid viscosity prediction with the novel TLVMie force field for branched hydrocarbons, DJ Carlson and NF Giles and WV Wilding and TA Knotts, FLUID PHASE EQUILIBRIA, 566, 113681 (2023). (DOI: 10.1016/j.fluid.2022.113681) (abstract)
On the mechanical response in nanoalloys: the case of NiCo, JAD Abad and EM Bringa and SJ Mejía-Rosales and MM Mariscal, FARADAY DISCUSSIONS, 242, 23-34 (2023). (DOI: 10.1039/d2fd00111j) (abstract)
Investigation of the adhesive and abrasive wear mechanisms at the atomic scale using molecular dynamic simulations, AA Joneidi and M Shamshirsaz and A Taghvaeipour, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART J-JOURNAL OF ENGINEERING TRIBOLOGY, 237, 119-128 (2023). (DOI: 10.1177/13506501221106553) (abstract)
Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case, M Wieczór and V Genna and J Aranda and RM Badia and JL Gelpí and V Gapsys and BL de Groot and E Lindahl and M Municoy and A Hospital and M Orozco, WILEY INTERDISCIPLINARY REVIEWS- COMPUTATIONAL MOLECULAR SCIENCE, 13, e1622 (2023). (DOI: 10.1002/wcms.1622) (abstract)
Influence of Grain Boundary Character on Dopants Segregation in Nanocrystalline Aluminum, WY Ye and M Misra and P Menezes and LT Mushongera, METALS AND MATERIALS INTERNATIONAL, 29, 18-26 (2023). (DOI: 10.1007/s12540-022-01203-x) (abstract)
Mechanical properties of fullerene embedded silicon nanowires, B Erbas and S Yardim and M Kirca, ARCHIVE OF APPLIED MECHANICS, 93, 355-367 (2023). (DOI: 10.1007/s00419-022-02151-z) (abstract)
A Biomass-Based Hydrogel Evaporator Modified Through Dynamic Regulation of Water Molecules: Highly Efficient and Cost-Effective, BQ Luo and J Wen and H Wang and SZ Zheng and R Liao and WJ Chen and O Mahian and XK Li, ENERGY & ENVIRONMENTAL MATERIALS, 6 (2023). (DOI: 10.1002/eem2.12353) (abstract)
Synthesis, experimental testing and multi-scale modelling of graphene foam/epoxy composite, S Khosravani and MH Sadr and E Carrera and A Pagani, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 30, 2477-2486 (2023). (DOI: 10.1080/15376494.2022.2055242) (abstract)
Investigating size dependence in nanovoid-embedded high-entropy-alloy films under biaxial tension, Y Cui and ZT Chen and SJ Gu and WZ Yang and Y Ju, ARCHIVE OF APPLIED MECHANICS, 93, 335-353 (2023). (DOI: 10.1007/s00419-021-02100-2) (abstract)
Poisson's ratio of two-dimensional hexagonal materials under finite strains, XZ Jia and XA Yuan and H Shui and EL Gao, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 30, 751-757 (2023). (DOI: 10.1080/15376494.2021.2023918) (abstract)
A study on mechanism of sapphire polishing using the diamond abrasive by molecular dynamics, C Sheng and M Zhong and WH Xu, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 30, 319-331 (2023). (DOI: 10.1080/15376494.2021.2012856) (abstract)
Molecular simulations of interfacial systems: challenges, applications and future perspectives, M Lbadaoui-Darvas and G Garberoglio and KS Karadima and MNDS Cordeiro and A Nenes and S Takahama, MOLECULAR SIMULATION, 49, 1229-1266 (2023). (DOI: 10.1080/08927022.2021.1980215) (abstract)
Thermal decomposition mechanisms of LLM-105/HTPB plastic-bonded explosive: ReaxFF-lg molecular dynamics simulations, QH Lan and HG Zhang and YX Ni and J Chen and HY Wang, JOURNAL OF ENERGETIC MATERIALS, 41, 269-290 (2023). (DOI: 10.1080/07370652.2021.1968071) (abstract)
Melting phenomena of Cu-0.25 Ni-0.75 bimetallic alloy: A molecular dynamics approach, MP Samantaray and SS Sarangi, MATERIALS TODAY- PROCEEDINGS, 49, 1390-1394 (2022). (DOI: 10.1016/j.matpr.2021.07.069) (abstract)
Temperature Dependence of the Lattice Thermal Conductivity of Metastable Phases of FCC Ti and Zr, EB Dolgusheva, PHYSICS OF THE SOLID STATE, 64, 489-492 (2022). (DOI: 10.1134/S1063783422100018) (abstract)
Intrusion and extrusion of liquids in highly confining media: bridging fundamental research to applications, A Le Donne and A Tinti and E Amayuelas and HK Kashyap and G Camisasca and RC Remsing and R Roth and Y Grosu and S Meloni, ADVANCES IN PHYSICS-X, 7, 2052353 (2022). (DOI: 10.1080/23746149.2022.2052353) (abstract)
Electroosmosis in nanopores: computational methods and technological applications, A Gubbiotti and M Baldelli and G Di Muccio and P Malgaretti and S Marbach and M Chinappi, ADVANCES IN PHYSICS-X, 7 (2022). (DOI: 10.1080/23746149.2022.2036638) (abstract)
Unveiling the moire pattern evolution and superlubricity in twisted bilayer 2D phosphorene at atomistic scale, HW Bao and YP Miao and Y Li and HZ Bai and F Ma, APPLIED SURFACE SCIENCE, 606, 154796 (2022). (DOI: 10.1016/j.apsusc.2022.154796) (abstract)
Surface oxidization effect on the mechanical behavior of aluminum nanopowders under triaxial compression test, AR Khoei and B Khajehpour and AR Sameti, APPLIED SURFACE SCIENCE, 606, 154907 (2022). (DOI: 10.1016/j.apsusc.2022.154907) (abstract)
Mechanical behavior and failure mechanism of multilayer graphene oxides with various oxygen contents and functional types: A ReaxFF molecular dynamics simulation, YS Bu and KJ Li and F Guo and Z Liang and JL Zhang, APPLIED SURFACE SCIENCE, 606, 154920 (2022). (DOI: 10.1016/j.apsusc.2022.154920) (abstract)
Evolution of bubble in tungsten irradiated by deuterium of low energy and high flux by molecular dynamics simulations, Y Xiang and B Zhang and LQ Shi, APPLIED SURFACE SCIENCE, 606, 154715 (2022). (DOI: 10.1016/j.apsusc.2022.154715) (abstract)
Atomic fast dynamic motion on the Cu nanoparticle's surface before melting: A molecular dynamics study, ZX Song and W Luo and X Fan and YY Zhu, APPLIED SURFACE SCIENCE, 606, 154901 (2022). (DOI: 10.1016/j.apsusc.2022.154901) (abstract)
Unraveling the mechanism to form MoS2 lubricant layers from MoDTC by ab initio simulations, S Peeters and G Losi and P Restuccia and MC Righi, APPLIED SURFACE SCIENCE, 606, 154880 (2022). (DOI: 10.1016/j.apsusc.2022.154880) (abstract)
Impact of sub-grain structure on radiation resistance in additively manufactured 316L stainless steels: An atomic insight into the mechanism, CY Li and FD Chen and GJ Ge and JW Lin and ZJ Sun and MY Fan and P Huang and XB Tang, APPLIED SURFACE SCIENCE, 606, 154926 (2022). (DOI: 10.1016/j.apsusc.2022.154926) (abstract)
Interfacial modification to anomalously facilitate thermal transport through cathode-separator composite in lithium-ion batteries, JL He and WK Xian and L Tao and P Corrigan and Y Li, APPLIED SURFACE SCIENCE, 606, 155010 (2022). (DOI: 10.1016/j.apsusc.2022.155010) (abstract)
Stick-Slip Dynamics of Moir ' e Superstructures in Polycrystalline 2D Material Interfaces, X Gao and M Urbakh and O Hod, PHYSICAL REVIEW LETTERS, 129, 276101 (2022). (DOI: 10.1103/PhysRevLett.129.276101) (abstract)
Impact of random alloy fluctuations on the electronic and optical properties of (Al,Ga)N quantum wells: Insights from tight-binding calculations, R Finn and S Schulz, JOURNAL OF CHEMICAL PHYSICS, 157, 244705 (2022). (DOI: 10.1063/5.0132490) (abstract)
Homogenization of diffusion in multicomponent liquids, GY Zhang and Q Zhang and QK Li and Y Wu and CY Ji and M Li, JOURNAL OF CHEMICAL PHYSICS, 157, 244503 (2022). (DOI: 10.1063/5.0130697) (abstract)
ReaxFF-based nonadiabatic dynamics method for azobenzene derivatives, H Osthues and NL Doltsinis, JOURNAL OF CHEMICAL PHYSICS, 157, 244101 (2022). (DOI: 10.1063/5.0129699) (abstract)
Elasticity and Viscosity of hcp Iron at Earth's Inner Core Conditions From Machine Learning-Based Large-Scale Atomistic Simulations, Z Li and S Scandolo, GEOPHYSICAL RESEARCH LETTERS, 49, e2022GL101161 (2022). (DOI: 10.1029/2022GL101161) (abstract)
Ab Initio Investigation of the Hydrogen Interaction on Two Dimensional Silicon Carbide, PM Nguyen and H Van Nguyen and VT Lam and TTN Duong and TV Chong and HTT Tran, ACS OMEGA, 7, 47642-47649 (2022). (DOI: 10.1021/acsomega.2c04532) (abstract)
A molecular dynamics simulation-based laser melting behavior analysis for Ti-Al binary alloy, L Wang and YR Chen and XH Xia and ZL Zhang and T Wang and H Zhang, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2350196 (2022). (DOI: 10.1142/S0217979223501965) (abstract)
Optimally rejuvenated model binary glasses, PM Derlet and R Maass, PHYSICAL REVIEW MATERIALS, 6, 125604 (2022). (DOI: 10.1103/PhysRevMaterials.6.125604) (abstract)
Mechanical and gas adsorption properties of graphene and graphynes under biaxial strain, RB de Oliveira and DD Borges and LD Machado, SCIENTIFIC REPORTS, 12, 22393 (2022). (DOI: 10.1038/s41598-022-27069-y) (abstract)
Molecular dynamics study of corrosion behavior of iron with vacancies exposed to lead-bismuth eutectic, LM Chen and S Xu and XX He and QL Cao and BS Li, MATERIALS AND CORROSION-WERKSTOFFE UND KORROSION (2022). (DOI: 10.1002/maco.202213375) (abstract)
Deformation characteristics of solid-state benzene as a step towards understanding planetary geology, WX Zhang and X Zhang and BW Edwards and L Zhong and HJ Gao and MJ Malaska and R Hodyss and JR Greer, NATURE COMMUNICATIONS, 13, 7949 (2022). (DOI: 10.1038/s41467-022-35647-x) (abstract)
From Molecule to Device: Prediction and Validation of the Optical Orientation of Iridium Phosphors in Organic Light-Emitting Diodes, C Degitz and M Schmid and F May and J Pfister and A Auch and W Brutting and W Wenzel, CHEMISTRY OF MATERIALS (2022). (DOI: 10.1021/acs.chemmater.2c03177) (abstract)
PB(3)Opt: Profile-based biased Bayesian optimization to select computing clusters on the cloud, TAS Camacho and VM do Rosario and OO Napoli and E Borin, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE (2022). (DOI: 10.1002/cpe.7540) (abstract)
AutoMat: Automated materials discovery for electrochemical systems, E Annevelink and R Kurchin and E Muckley and L Kavalsky and VI Hegde and V Sulzer and S Zhu and JK Pu and D Farina and M Johnson and D Gandhi and A Dave and HY Lin and A Edelman and B Ramsundar and J Saal and C Rackauckas and VR Shah and B Meredig and V Viswanathan, MRS BULLETIN (2022). (DOI: 10.1557/s43577-022-00424-0) (abstract)
Fluctuation-based fracture mechanics of heterogeneous materials, T Mulla and RJM Pellenq and FJ Ulm, PHYSICAL REVIEW E, 106, 065003 (2022). (DOI: 10.1103/PhysRevE.106.065003) (abstract)
Atomistic mechanisms of phase nucleation and propagation in a model two-dimensional system, F Shuang and PH Xiao and LM Xiong and W Gao, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 478, 20220388 (2022). (DOI: 10.1098/rspa.2022.0388) (abstract)
Influence of chemistry and structure on interfacial segregation in NbMoTaW with high-throughput atomistic simulations, I Geiger and J Luo and EJ Lavernia and PH Cao and D Apelian and TJ Rupert, JOURNAL OF APPLIED PHYSICS, 132, 235301 (2022). (DOI: 10.1063/5.0130402) (abstract)
Chemical order transitions within extended interfacial segregation zones in NbMoTaW, D Aksoy and MJ McCarthy and I Geiger and D Apelian and H Hahn and EJ Lavernia and J Luo and HL Xin and TJ Rupert, JOURNAL OF APPLIED PHYSICS, 132, 235302 (2022). (DOI: 10.1063/5.0122502) (abstract)
Interfacial properties of the hexane plus carbon dioxide plus water system in the presence of hydrophilic silica, YF Yang and MFAC Ruslan and AKN Nair and R Qiao and SY Sun, JOURNAL OF CHEMICAL PHYSICS, 157, 234704 (2022). (DOI: 10.1063/5.0130986) (abstract)
Unstructured Self-Assembled Molecular Lamella Induces Ultrafast Thermal Transfer through a Cathode/Separator Interphase in Lithium-Ion Batteries, JL He and WK Xian and L Tao and P Corrigan and Y Li, ACS APPLIED MATERIALS & INTERFACES, 14, 56268-56279 (2022). (DOI: 10.1021/acsami.2c15718Interfaces2022) (abstract)
Molecular interactions underlying the phase separation of HP1 alpha: role of phosphorylation, ligand and nucleic acid binding, C Her and TM Phan and N Jovic and U Kapoor and BE Ackermann and A Rizuan and YC Kim and J Mittal and GT Debelouchina, NUCLEIC ACIDS RESEARCH, 50, 12702-12722 (2022). (DOI: 10.1093/nar/gkac1194) (abstract)
Deciphering a structural signature of glass dynamics by machine learning, H Liu and MM Smedskjaer and M Bauchy, PHYSICAL REVIEW B, 106, 214206 (2022). (DOI: 10.1103/PhysRevB.106.214206) (abstract)
Molecular dynamics study of temperature effects on shock response and plastic deformation mechanism of CoCrFeMnNi high-entropy alloys, P Wen and G Tao, ACTA PHYSICA SINICA, 71, 246101 (2022). (DOI: 10.7498/aps.71.20221621) (abstract)
Deep learning molecular dynamics simulation on microwave high- temperature dielectric function of silicon nitride, ZQ Li and XY Tan and XL Duan and JY Zhang and JY Yang, ACTA PHYSICA SINICA, 71, 247803 (2022). (DOI: 10.7498/aps.71.20221002) (abstract)
Molecular dynamics simulation of size dependent plastic deformation mechanism of CoCrFeNiMn crystalline/amorphous dual-phase high-entropy alloys*, MR An and SL Li and MJ Su and Q Deng and HY Song, ACTA PHYSICA SINICA, 71, 243101 (2022). (DOI: 10.7498/aps.71.20221368) (abstract)
Plastic ridge formation in a compressed thin amorphous film, G Cordella and F Puosi and A Tripodo and D Leporini and A Lemaitre, PHYSICAL REVIEW MATERIALS, 6, L122601 (2022). (DOI: 10.1103/PhysRevMaterials.6.L122601) (abstract)
Atomistic structural transformation of iron single crystal under bi- axial stretching using classical molecular dynamics simulation, S Nandi and S Kumar, BULLETIN OF MATERIALS SCIENCE, 45, 252 (2022). (DOI: 10.1007/s12034-022-02842-x) (abstract)
Mechanisms of the improved stiffness of flexible polymers under impact loading, FX Chen and JT Fan and DV Hui and C Wang and FP Yuan and XL Wu, NANOTECHNOLOGY REVIEWS, 11, 3281-3291 (2022). (DOI: 10.1515/ntrev-2022-0437) (abstract)
Detecting and quantifying liquid-liquid phase separation in living cells by model-free calibrated half-bleaching, F Muzzopappa and J Hummert and M Anfossi and SA Tashev and H Dirk-Peter and F Erdel, NATURE COMMUNICATIONS, 13 (2022). (DOI: 10.1038/s41467-022-35430-y) (abstract)
Atomic-level sintering mechanism of silica aerogels at high temperatures: structure evolution and solid thermal conductivity, MY Yang and G Tang and Q Sheng and L Guo and H Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 199, 123456 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123456) (abstract)
(???????)Enhanced interfacial heat-transfer of Al2O3-MXene-silicone composite via an electrostatic self-assembly strategy, ZQ Ye and C Ji and T Yu and R Sun and XL Zeng and BY Cao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 199, 123430 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123430) (abstract)
Thermal behavior of Li electrode in all-solid-state batteries and improved performance by temperature modulation, ST Luo and YF Zhang and XY Liu and ZY Wang and AR Fan and HD Wang and WG Ma and LY Zhu and X Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 199, 123450 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123450) (abstract)
Thermal conductivity of non-stoichiometric Li2TiO3, M Sanjeev and MR Gilbert and ST Murphy, JOURNAL OF NUCLEAR MATERIALS, 572, 154037 (2022). (DOI: 10.1016/j.jnucmat.2022.154037) (abstract)
Liquid-Liquid Transition in Water from First Principles, TE Gartner and PM Piaggi and R Car and AZ Panagiotopoulos and PG Debenedetti, PHYSICAL REVIEW LETTERS, 129, 255702 (2022). (DOI: 10.1103/PhysRevLett.129.255702) (abstract)
Diffusion of a tracer in a dense mixture of soft particles connected to different thermostats, M Jardat and V Dahirel and P Illien, PHYSICAL REVIEW E, 106, 064608 (2022). (DOI: 10.1103/PhysRevE.106.064608) (abstract)
New Insights into the Volume Isotope Effect of Ice Ih from Polarizable Many-Body Potentials, S Rash and EO Jonsson and H Jonsson and J Meyer, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 11831-11836 (2022). (DOI: 10.1021/acs.jpclett.2c03212) (abstract)
Crystal Orientation Effect on the Irradiation Mechanical Properties and Deformation Mechanism of a-Fe: Molecular Dynamic Simulations, X Huang and J Ding and K Song and SQ Lu and ZY Zhang and LS Wang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022). (DOI: 10.1007/s11665-022-07730-3) (abstract)
Interaction between Hydrated Smectite Clay Particles as a Function of Salinity (0-1 M) and Counterion Type (Na, K, Ca), XY Shen and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 20990-20997 (2022). (DOI: 10.1021/acs.jpcc.2c0463620990J) (abstract)
An emb e dde d-atom method potential for studying the properties of Fe- Pb solid-liquid interface, YW Lei and JD Zhang and YE Zhang and XY Li and YC Xu and XB Wu and M Sun and CS Liu and ZG Wang, JOURNAL OF NUCLEAR MATERIALS, 572, 154041 (2022). (DOI: 10.1016/j.jnucmat.2022.154041) (abstract)
Is there a one-to-one correspondence between interparticle interactions and physical properties of liquid?, AV Mokshin and RA Khabibullin, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 608, 128297 (2022). (DOI: 10.1016/j.physa.2022.128297) (abstract)
Thermal conductivity of non-stoichiometric Li 2 TiO 3, M Sanjeev and MR Gilbert and ST Murphy, JOURNAL OF NUCLEAR MATERIALS, 572, 154037 (2022). (DOI: 10.1016/j.jnucmat.2022.154037) (abstract)
Lattice dynamics and elastic properties of alpha-U at high-temperature and high-pressure by machine learning potential simulations, H Wang and XL Pan and YF Wang and XR Chen and YX Wang and HY Geng, JOURNAL OF NUCLEAR MATERIALS, 572, 154029 (2022). (DOI: 10.1016/j.jnucmat.2022.154029) (abstract)
Lattice dynamics and elastic properties of ?-U at high-temperature and high-pressure by machine learning potential simulations, H Wang and XL Pan and YF Wang and XR Chen and YX Wang and HY Geng, JOURNAL OF NUCLEAR MATERIALS, 572, 154029 (2022). (DOI: 10.1016/j.jnucmat.2022.154029) (abstract)
Molecular dynamics study on the interfacial characteristics in the process of sub/supercritical evaporation, SW Yang and GL Guo and MR Wei, JOURNAL OF MOLECULAR LIQUIDS, 368, 120693 (2022). (DOI: 10.1016/j.molliq.2022.120693) (abstract)
Effects of carbon nanotube on methane hydrate formation by molecular dynamics simulation, TY Li and N Liu and JL Huang, JOURNAL OF MOLECULAR LIQUIDS, 368, 120621 (2022). (DOI: 10.1016/j.molliq.2022.120621) (abstract)
Investigation of the effect of pristine and functionalized carbon nanotubes in cellulose acetate butyrate for mixed-gas separation: A molecular simulation study, B Barzegar and F Feyzi, JOURNAL OF MOLECULAR LIQUIDS, 368, 120788 (2022). (DOI: 10.1016/j.molliq.2022.120788) (abstract)
Electronic-level deciphering of the desalination mechanism of high- performance graphenylene membranes, K Meng and YT Niu and JJ Xu and YX Ma and CH Zhang and S Ming and XH Yu and J Rong and HY Hou, JOURNAL OF MEMBRANE SCIENCE, 664, 121068 (2022). (DOI: 10.1016/j.memsci.2022.121068) (abstract)
Influence of chain length on structural properties of carbon molecular sieving membranes and their effects on CO2, CH4 and N2 adsorption: A molecular simulation study, S Dasgupta and M Rajasekaran and PK Roy and FM Thakkar and AD Pathak and KG Ayappa and PK Maiti, JOURNAL OF MEMBRANE SCIENCE, 664, 121044 (2022). (DOI: 10.1016/j.memsci.2022.121044) (abstract)
Phase-Separation-Induced Porous Hydrogels from Amphiphilic Triblock Copolymer with High Permeability and Mechanical Strength, MZ Lu and F Liu and R Tan and ZH Xiao and XH Dong and H Wang and LQ Tang and TJ Chen and ZL Wu and W Hong and TL Sun, CHEMISTRY OF MATERIALS, 34, 10995-11006 (2022). (DOI: 10.1021/acs.chemmater.2c03004) (abstract)
Tuning mechanical behavior of polymer materials via multi-arm crosslinked network architectures, PJ Hayes and D Konkolewicz and MB Zanjani, PHYSICAL REVIEW MATERIALS, 6, 125602 (2022). (DOI: 10.1103/PhysRevMaterials.6.125602) (abstract)
Failure and Mechanical Properties of Glassy Diblock Copolymer Thin Films, TR Zhang and N Wang and RA Riggleman, MACROMOLECULES, 55, 10880-10890 (2022). (DOI: 10.1021/acs.macromol.2c01031) (abstract)
Alginate Fiber-Grafted Polyetheramine-Driven High Ion-Conductive and Flame-Retardant Separator and Solid Polymer Electrolyte for Lithium Metal Batteries, YR Wang and TM Fang and SY Wang and C Wang and DH Li and YZ Xia, ACS APPLIED MATERIALS & INTERFACES, 14, 56780-56789 (2022). (DOI: 10.1021/acsami.2c16599) (abstract)
A noise-robust data assimilation method for crystal structure determination using powder diffraction intensity, S Yoshikawa and R Sato and R Akashi and S Todo and S Tsuneyuki, JOURNAL OF CHEMICAL PHYSICS, 157, 224112 (2022). (DOI: 10.1063/5.0125553) (abstract)
Mechanically Stable Ultrathin Layered Graphene Nanocomposites Alleviate Residual Interfacial Stresses: Implications for Nanoelectromechanical Systems, M Vassaux and WA Muller and JL Suter and A Vijayaraghavan and PV Coveney, ACS APPLIED NANO MATERIALS, 5, 17969-17976 (2022). (DOI: 10.1021/acsanm.2c03955) (abstract)
Insights into nonvolatile resistive switching in monolayer hexagonal boron nitride, S Mitra and S Mahapatra, JOURNAL OF APPLIED PHYSICS, 132, 224302 (2022). (DOI: 10.1063/5.0128682) (abstract)
Effects of Carbon Nanotube Diameter on the Fabrication and Performance of Collagen-Inspired Carbon Nanotube Films, QF Yin and P Liu and L Gao and Y Liu and YA Yuan and ZQ Zhang, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 14 (2022). (DOI: 10.1142/S175882512250048X) (abstract)
Tribological gain enabled by the synergy of copper nanoparticles and friction induced in situ tribo-click reaction, HZ Xu and LY Bao and XG Wang and R Dong and A Xie and QL Yu and Q Chen and MR Cai and F Zhou and YM Liang and WM Liu, JOURNAL OF MATERIALS CHEMISTRY A, 10, 25730-25739 (2022). (DOI: 10.1039/d2ta06570c) (abstract)
Functionalized electrodes embedded in nanopores: read-out enhancement?, M Fyta, CHEMISTRY-AN ASIAN JOURNAL (2022). (DOI: 10.1002/asia.202200916) (abstract)
Inclusion Polymerization of Pyrrole and Ethylenedioxythiophene in Assembled Triphenylamine Bis-Urea Macrocycles, MF Islam and E Adame- Ramirez and ER Williams and P Kittikhunnatham and A Wijesekera and ST Zhang and T Ge and M Stefik and MD Smith and PJ Pellechia and AB Greytak and LS Shimizu, MACROMOLECULES, 55, 11013-11022 (2022). (DOI: 10.1021/acs.macromol.2c02042) (abstract)
Ab initio molecular dynamics study of proton transport in imidazolium- based ionic liquids with added imidazole, AA Moses and C Arntsen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022). (DOI: 10.1039/d2cp03262g) (abstract)
Quantum uncertainty effects in the dynamics of supercooled liquids: A molecular dynamics study, G Krishnan and U Harbola, PHYSICAL REVIEW E, 106, 064604 (2022). (DOI: 10.1103/PhysRevE.106.064604) (abstract)
A novel method for investigation of the impact of sterilization by gamma radiation on polycaprolactone scaffold, M Hoseini and S Hamidi and A Mohammadi and E Salehi, FRONTIERS IN PHYSICS, 10, 1071269 (2022). (DOI: 10.3389/fphy.2022.1071269) (abstract)
Elucidating the Structural, Electronic, Elastic, and Optical Properties of Bulk and Monolayer MoS2 Transition-Metal Dichalcogenides: A DFT Approach, SA Yamusa and A Shaari and NAM Alsaif and IM Alsalamah and I Isah and N Rekik, ACS OMEGA, 7, 45719-45731 (2022). (DOI: 10.1021/acsomega.2c07030) (abstract)
Microscopic Insights and Optimization of the CH4-CO2 Replacement in Natural Gas Hydrates, YL Zhang and M Cui and DX Li and GM Xin, ACS OMEGA, 7, 47239-47250 (2022). (DOI: 10.1021/acsomega.2c06502) (abstract)
Thirty Milliseconds in the Life of a Supercooled Liquid, C Scalliet and B Guiselin and L Berthier, PHYSICAL REVIEW X, 12, 041028 (2022). (DOI: 10.1103/PhysRevX.12.041028) (abstract)
Atomic-Level Structure of Zinc-Modified Cementitious Calcium Silicate Hydrate, A Morales-Melgares and Z Casar and P Moutzouri and A Venkatesh and M Cordova and AK Mohamed and KL Scrivener and P Bowen and L Emsley, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 22915-22924 (2022). (DOI: 10.1021/jacs.2c06749) (abstract)
Modeling Short-Range and Three-Membered Ring Structures in Lithium Borosilicate Glasses Using a Machine-Learning Potential, S Urata, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 21507-21517 (2022). (DOI: 10.1021/acs.jpcc.2c07597) (abstract)
Antioxidant and Neuroprotective Effects of the First Tryptophyllin Found in Snake Venom (Bothrops moojeni), A Dematei and SR Costa and DC Moreira and EA Barbosa and LFF Albuquerque and AG Vasconcelos and T Nascimento and PC Silva and AE Silva-Carvalho and F Saldanha-Araujo and MCS Mancini and LGS Ponte and RMN Bezerra and FM Simabuco and A Batagin- Neto and G Brand and TKS Borges and P Eaton and JRSA Leite, JOURNAL OF NATURAL PRODUCTS, 85, 2695-2705 (2022). (DOI: 10.1021/acs.jnatprod.2c00304) (abstract)
The importance of localized modes spectral contribution to thermal conductivity in amorphous polymers, BX Li and F DeAngelis and G Chen and A Henry, COMMUNICATIONS PHYSICS, 5, 323 (2022). (DOI: 10.1038/s42005-022-01103-x) (abstract)
Unstructured Self-Assembled Molecular Lamella Induces Ultrafast Thermal Transfer through a Cathode/Separator Interphase in Lithium-Ion Batteries, JL He and WK Xian and L Tao and P Corrigan and Y Li, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c15718) (abstract)
Heat-Induced Conformational Transition Mechanism of Heat Shock Factor 1 Investigated by Tryptophan Probe, S Kawagoe and M Kumashiro and T Mabuchi and H Kumeta and K Ishimori and T Saio, BIOCHEMISTRY, 61, 2897-2908 (2022). (DOI: 10.1021/acs.biochem.2c00492) (abstract)
Molecular cluster analysis using local order parameters selected by machine learning, KZ Takahashi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 658-672 (2022). (DOI: 10.1039/d2cp03696g) (abstract)
Internal mechanical dissipation mechanisms in amorphous silicon, C Levesque and S Roorda and F Schiettekatte and N Mousseau, PHYSICAL REVIEW MATERIALS, 6, 123604 (2022). (DOI: 10.1103/PhysRevMaterials.6.123604) (abstract)
The Role of the Extrafibrillar Volume on the Mechanical Properties of Molecular Models of Mineralized Bone Microfibrils, ACS de Alcantara and LC Felix and DS Galvao and P Sollero and MS Skaf, ACS BIOMATERIALS SCIENCE & ENGINEERING (2022). (DOI: 10.1021/acsbiomaterials.2c00728) (abstract)
Molecular simulation of the adsorption of the hydration inhibitor N1,N1'-(ethane-1,2-diethyl)bis(N1-(2-aminoethyl)ethane-1,2-diamine onto montmorillonite, S Yuan and X Zhao and RC Cheng and YZ Qu and JW Xue and Y Li and JS Sun and JF Xu, CLAY MINERALS, 57, 192-201 (2022). (DOI: 10.1180/clm.2022.37) (abstract)
Pressure Stabilized Lithium-Aluminum Compounds with BothSuperconducting and Superionic Behaviors br, XM Wang and Y Wang and JJ Wang and SN Pan and Q Lu and HT Wang and DY Xing and J Sun, PHYSICAL REVIEW LETTERS, 129, 246403 (2022). (DOI: 10.1103/PhysRevLett.129.246403) (abstract)
To thread or not to thread? Effective potentials and threading interactions between asymmetric ring polymers, R Stano and CN Likos and J Smrek, SOFT MATTER, 19, 17-30 (2022). (DOI: 10.1039/d2sm01177h) (abstract)
Facet Selectivity of Cetyltrimethyl Ammonium Bromide Surfactants on Gold Nanoparticles Studied Using Molecular Simulations, AF Qadikolae and S Sharma, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 10249-10255 (2022). (DOI: 10.1021/acs.jpcb.2c06236) (abstract)
Lightweight, Thermally Insulating, Fire-Proof Graphite-Cellulose Foam, CJ Chen and YB Zhou and WQ Xie and TT Meng and XP Zhao and ZQ Pang and QY Chen and DP Liu and RL Wang and VA Yang and HL Zhang and H Xie and UH Leiste and WL Fourney and SM He and ZY Cai and ZQ Ma and T Li and LB Hu, ADVANCED FUNCTIONAL MATERIALS (2022). (DOI: 10.1002/adfm.202204219) (abstract)
Democratizing the Assessment of Thermal Robustness of Metal-Organic Frameworks, S Bonakala and A Abutaha and P Elumalai and A Samara and S Mansour and F El-Mellouhi, ACS OMEGA, 7, 46515-46523 (2022). (DOI: 10.1021/acsomega.2c05345) (abstract)
AtomAI framework for deep learning analysis of image and spectroscopy data in electron and scanning probe microscopy, M Ziatdinov and A Ghosh and CY Wong and SV Kalinin, NATURE MACHINE INTELLIGENCE, 4, 1101-1112 (2022). (DOI: 10.1038/s42256-022-00555-8) (abstract)
Stochastic Resetting for Enhanced Sampling, O Blumer and S Reuveni and B Hirshberg, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 11230-11236 (2022). (DOI: 10.1021/acs.jpclett.2c0305511230) (abstract)
Molecular Dynamics Simulation of the Thermal Diffusion Effect in n-Alkane Binary Mixtures, FX Chen and H Nasrabadi, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 10164-10171 (2022). (DOI: 10.1021/acs.jpcb.2c0512110164J) (abstract)
Accelerating filtration by introducing an oscillation paradigm and its atomistic origin, N Li and ZM Feng and HJ Lin and JX Zhu and K Xu, JOURNAL OF MATERIALS CHEMISTRY A, 11, 297-304 (2022). (DOI: 10.1039/d2ta06245c) (abstract)
Structural Features and Nonlinear Rheology of Self-Assembled Networks of Cross-Linked Semiflexible Polymers, S Syed and FC MacKintosh and JL Shivers, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 10741-10749 (2022). (DOI: 10.1021/acs.jpcb.2c05439) (abstract)
Plasma Oxidation of Copper: Molecular Dynamics Study with Neural Network Potentials, YT Xia and P Sautet, ACS NANO, 16, 20680-20692 (2022). (DOI: 10.1021/acsnano.2c07712) (abstract)
Insights and Heuristics for Predicting Diffusion Rates of Chemical Warfare Agents in Zirconium Metal-Organic Frameworks, BC Bukowski and RQ Snurr, ACS APPLIED MATERIALS & INTERFACES, 14, 55608-55615 (2022). (DOI: 10.1021/acsami.2c17313) (abstract)
Large-scale atomistic simulation of quantum effects in SrTiO3 from first principles, HY Wu and R He and Y Lu and ZC Zhong, PHYSICAL REVIEW B, 106, 224102 (2022). (DOI: 10.1103/PhysRevB.106.224102) (abstract)
Molecular dynamics simulation of structural evolution in crystalline and amorphous CuZr alloys upon ultrafast laser irradiation, D Iabbaden and J Amodeo and C Fusco and F Garrelie and JP Colombier, PHYSICAL REVIEW MATERIALS, 6, 126001 (2022). (DOI: 10.1103/PhysRevMaterials.6.126001) (abstract)
Influence of an N,N,N-Trimethyl-1-adamantyl Ammonium (TMAda plus ) Structure Directing Agent on Al Distributions and Pair Features in Chabazite Zeolite, XY Wang and YJ Wang and A Moini and R Gounder and EJ Maginn and WF Schneider, CHEMISTRY OF MATERIALS (2022). (DOI: 10.1021/acs.chemmater.2c01465) (abstract)
Fluctuations at Metal Halide Perovskite Grain Boundaries Create Transient Trap States: Machine Learning Assisted Ab Initio Analysis, OV Prezhdo and YF Wu and DY Liu and WB Chu and BP Wang and AS Vasenko, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c16203) (abstract)
Molecular dynamics simulation of adsorption and separation of xylene isomers by Cu-HKUST-1, GJ Ji and T Xiang and XQ Zhou and L Chen and ZH Zhang and BB Lu and XJ Zhou, RSC ADVANCES, 12, 35290-35299 (2022). (DOI: 10.1039/d2ra06873g) (abstract)
TADA: The Topology-Accommodating Direction Assignment Algorithm for Liquid Crystals, S Saha and A Acharya and GJ Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00826) (abstract)
Clogging and Unclogging of Hydrocarbon-Contaminated Nanochannels, Z Javdani and N Hassani and F Faraji and R Zhou and C Sun and B Radha and E Neyts and FM Peeters and M Neek-Amal, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 11454-11463 (2022). (DOI: 10.1021/acs.jpclett.2c03016) (abstract)
Friend or Foe? Revising the Role of Oxygen in the Tribological Performance of Solid Lubricant MoS2, A Bondarev and I Ponomarev and R Muydinov and T Polcar, ACS APPLIED MATERIALS & INTERFACES, 14, 55051-55061 (2022). (DOI: 10.1021/acsami.2c15706) (abstract)
Grain boundary sliding and distortion on a nanosecond timescale induce trap states in CsPbBr3: ab initio investigation with machine learning force field, DY Liu and YF Wu and AS Vasenko and OV Prezhdo, NANOSCALE, 15, 285-293 (2022). (DOI: 10.1039/d2nr05918e) (abstract)
DNA Droplets: Intelligent, Dynamic Fluid, H Udono and J Gong and Y Sato and M Takinoue, ADVANCED BIOLOGY (2022). (DOI: 10.1002/adbi.202200180) (abstract)
Innovative Insight into O2/N2 Permeation Behavior through an Ionomer Film in Cathode Catalyst Layers of Polymer Electrolyte Membrane Fuel Cells, JB You and XJ Cheng and HY Li and JW Yin and XH Yan and GH Wei and SY Shen and JL Zhang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11444-11453 (2022). (DOI: 10.1021/acs.jpclett.2c03210) (abstract)
Insight into the Interaction of Furfural with Metallic Surfaces in the Electrochemical Hydrogenation Process, T Lenk and S Rabet and M Sprick and G Raabe and U Schroder, CHEMPHYSCHEM (2022). (DOI: 10.1002/cphc.202200614) (abstract)
Discovery of multimechanisms of screw dislocation interaction in bcc iron from open-ended saddle point searches, XY Wang and YF Wang and W Cai and HX Xu, PHYSICAL REVIEW MATERIALS, 6, 123602 (2022). (DOI: 10.1103/PhysRevMaterials.6.123602) (abstract)
Molecular dynamics simulations of austenite-martensite interface migration in NiTi alloy, G Plummer and MI Mendelev and JW Lawson, PHYSICAL REVIEW MATERIALS, 6, 123601 (2022). (DOI: 10.1103/PhysRevMaterials.6.123601) (abstract)
Microscopic revelation of the solid-gas coupling and Knudsen effect on the thermal conductivity of silica aerogel with inter-connected pores, J Liu and P Buahom and C Lu and HY Yu and CB Park, SCIENTIFIC REPORTS, 12, 21034 (2022). (DOI: 10.1038/s41598-022-24133-5) (abstract)
Cohesin and CTCF control the dynamics of chromosome folding, P Mach and PI Kos and YX Zhan and J Cramard and S Gaudin and J Tunnermann and E Marchi and J Eglinger and J Zuin and M Kryzhanovska and S Smallwood and L Gelman and G Roth and EP Nora and G Tiana and L Giorgetti, NATURE GENETICS (2022). (DOI: 10.1038/s41588-022-01232-7) (abstract)
Deformation behavior of single-crystal magnesium during Nano-ECAP simulation, AH Altoyuri and J Syarif and Z Sajuri, HELIYON, 8, e11837 (2022). (DOI: 10.1016/j.heliyon.2022.e11837) (abstract)
Aqueous Proton Transportation in Graphene-Based Nanochannels, HM Duan and ZX Ying and LL Tian and YH Cheng and L Shi, LANGMUIR (2022). (DOI: 10.1021/acs.langmuir.2c02773) (abstract)
Boiling line and near-critical maxima of propane-nitrogen mixtures, YD Fomin, PHYSICAL REVIEW E, 106, 064102 (2022). (DOI: 10.1103/PhysRevE.106.064102) (abstract)
High-Density Nanowells Formation in Ultrafast Laser-Irradiated Thin Film Metallic Glass, M Prudent and D Iabbaden and F Bourquard and S Reynaud and Y Lack and A Borroto and JF Pierson and F Garrelie and JP Colombier, NANO-MICRO LETTERS, 14 (2022). (DOI: 10.1007/s40820-022-00850-4) (abstract)
High-Pressure Lubrication of Polyethylethylene by Molecular Dynamics Approach, R Katsukawa and L Van Sang and E Tomiyama and H Washizu, TRIBOLOGY LETTERS, 70, 101 (2022). (DOI: 10.1007/s11249-022-01638-8) (abstract)
Optimized Page Fault Handling During RDMA, A Psistakis and N Chrysos and F Chaix and M Asiminakis and M Gianioudis and P Xirouchakis and V Papaefstathiou and M Katevenis, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 33, 3990-4005 (2022). (DOI: 10.1109/TPDS.2022.3175666) (abstract)
A stochastic study of the deformation and failure strain of Au bi- crystalline nanowires with a longitudinal twin boundary, R Polisetty and D Mordehai, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 169, 105061 (2022). (DOI: 10.1016/j.jmps.2022.105061) (abstract)
Modeling of nonuniform thermal deformation and high thermal stability design method for precision instruments, YJ Wang and RJ Li and P Yao and ZY Cheng and QS Pan, MEASUREMENT SCIENCE AND TECHNOLOGY, 33, 125014 (2022). (DOI: 10.1088/1361-6501/ac87c3) (abstract)
Molecular-scale investigation on relationship between thermal conductivity and the structure of crosslinked epoxy resin, YB Zhao and G Kikugawa and Y Kawagoe and K Shirasu and T Okabe, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 198, 123429 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123429) (abstract)
Localization and macroscopic instability in nanoporous metals, ZT Sun and TF Guo and KI Elkhodary and H Yang and NA Zhou and S Tang, ACTA MECHANICA SINICA, 38, 121538 (2022). (DOI: 10.1007/s10409-022-21538-x) (abstract)
Shear-driven reactions of organosulfur compounds on ferrous surfaces: A molecular dynamics study, K Mohammadtabar and SJ Eder and N Dorr and A Martini, TRIBOLOGY INTERNATIONAL, 176, 107922 (2022). (DOI: 10.1016/j.triboint.2022.107922) (abstract)
A potential C-S-H nucleation mechanism: atomistic simulations of the portlandite to C-S-H transformation, XM Aretxabaleta and J Lopez- Zorrilla and C Labbez and I Etxebarria and H Manzano, CEMENT AND CONCRETE RESEARCH, 162, 106965 (2022). (DOI: 10.1016/j.cemconres.2022.106965) (abstract)
The effect of Ni content on phase transformation behavior of NiTi alloys: An atomistic modeling study, GT Li and TY Yu and N Zhang and MJ Chen, COMPUTATIONAL MATERIALS SCIENCE, 215, 111804 (2022). (DOI: 10.1016/j.commatsci.2022.111804) (abstract)
Molecular dynamics simulation of the tensile response and deformation mechanism of diamond/TiC combinations, JH Zhou and YF Li and CY Lu and HX Li and WJ Zheng and YH Ma and ZL Gao and JG Yang and YM He, COMPUTATIONAL MATERIALS SCIENCE, 215, 111779 (2022). (DOI: 10.1016/j.commatsci.2022.111779) (abstract)
A tungsten deep neural-network potential for simulating mechanical property degradation under fusion service environment, XY Wang and YA Wang and LF Zhang and FZ Dai and H Wang, NUCLEAR FUSION, 62, 126013 (2022). (DOI: 10.1088/1741-4326/ac888b) (abstract)
Molecular dynamics simulation to elucidate effects of spatial geometry on interactions between an edge dislocation and rigid, impenetrable precipitate in Cu, K Tsugawa and S Hayakawa and T Okita and M Aichi and M Itakura and K Suzuki, COMPUTATIONAL MATERIALS SCIENCE, 215, 111806 (2022). (DOI: 10.1016/j.commatsci.2022.111806) (abstract)
Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires, SSMN Souq and FA Ghasemi and MMS Fakhrabadi, COMPUTATIONAL MATERIALS SCIENCE, 215, 111807 (2022). (DOI: 10.1016/j.commatsci.2022.111807) (abstract)
Strength criterion of graphene GBs combining discrete bond strength and varied bond stretch, GQ Zhang and HC Liu and Y Chen and HS Qin and YL Liu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 169, 105080 (2022). (DOI: 10.1016/j.jmps.2022.105080) (abstract)
Hierarchical multiscale crystal plasticity framework for plasticity and strain hardening of multi-principal element alloys, QH Fang and WZ Lu and Y Chen and H Feng and PK Liaw and J Li, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 169, 105067 (2022). (DOI: 10.1016/j.jmps.2022.105067) (abstract)
Stabilizing defective coherent twin boundaries for strong and stable nanocrystalline nanotwinned Cu, GY Li and Y Yang and BY Gou and JY Zhang and J Li and YQ Wang and LF Cao and G Liu and XD Ding and J Sun, ACTA MATERIALIA, 241, 118368 (2022). (DOI: 10.1016/j.actamat.2022.118368) (abstract)
Shear-induced amorphization in nanocrystalline NiTi micropillars under large plastic deformation, P Hua and B Wang and C Yu and YL Han and QP Sun, ACTA MATERIALIA, 241, 118358 (2022). (DOI: 10.1016/j.actamat.2022.118358) (abstract)
Interaction between disclinated non-equilibrium grain boundaries and radiation-induced interstitial/vacancy in tungsten, ZZ Zhou and HX Xie and GH Lu, NUCLEAR FUSION, 62, 126031 (2022). (DOI: 10.1088/1741-4326/ac90d6) (abstract)
Revealing the influence of carbon on shear-coupled grain boundary migrationin alpha-iron via molecular dynamics simulations, C Wang and Y Wang and ZT Yu and J Yin and WS Lai, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085001 (2022). (DOI: 10.1088/1361-651X/ac919a) (abstract)
Surface-Roughness-Induced Control of the Interfacial Failure Mode and Bonding Strength: Atomistic Case Study in an Asphalt-Aggregate System, Z Du and XY Zhu, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 34, 04022334 (2022). (DOI: 10.1061/(ASCE)MT.1943-5533.0004507) (abstract)
Mobile ions site identification through the isoconfigurational ensemble to reveal the ion dynamics diversity in a glass, C Balbuena and MA Frechero, COMPUTATIONAL MATERIALS SCIENCE, 215, 111821 (2022). (DOI: 10.1016/j.commatsci.2022.111821) (abstract)
On the properties and deterioration mechanism of fibre-matrix interfaces of FRP composites under coupled thermal-mechanical actions, K Lin and T Yu, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 163, 107211 (2022). (DOI: 10.1016/j.compositesa.2022.107211) (abstract)
Unusual effect of high pressures on phase transformations in Ni62Nb38 alloy, BN Galimzyanov and MA Doronina and AV Mokshin, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 171, 110995 (2022). (DOI: 10.1016/j.jpcs.2022.110995) (abstract)
Machine learning-generated TIP4P-BGWT model for liquid and supercooled water, J Wang and YG Zheng and HW Zhang and HF Ye, JOURNAL OF MOLECULAR LIQUIDS, 367, 120459 (2022). (DOI: 10.1016/j.molliq.2022.120459) (abstract)
Crack mediated dislocation activities in Al/Ti nanolayered composites: an atomistic study, SK Maurya and S Chandra and JF Nie and A Alankar, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085005 (2022). (DOI: 10.1088/1361-651X/ac99d0) (abstract)
In silico study of liquid crystalline phases formed by bent-shaped molecules with excluded volume type interactions, P Kubala and W Tomczyk and M Ciesla, JOURNAL OF MOLECULAR LIQUIDS, 367, 120156 (2022). (DOI: 10.1016/j.molliq.2022.120156) (abstract)
Molecular dynamics simulations on photoinduced switchable Tg and self- healing behaviors of azobenzene-containing polymers, YQ Zhang and H Yang and YG Sun and XR Zheng and YF Guo, COMPUTATIONAL MATERIALS SCIENCE, 215, 111810 (2022). (DOI: 10.1016/j.commatsci.2022.111810) (abstract)
Origin of variable propensity for anomalous slip in body-centered cubic metals, R Groger, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085007 (2022). (DOI: 10.1088/1361-651X/ac9b79) (abstract)
Investigations on microstructure and mechanical properties of boron nitride fiber using experimental and numerical methods, Y Liu and YC Pan and DQ Yin and SF Song and LY Lin and XL Qi and R Li and MX Zhang and JY Yao, MATERIALS TODAY COMMUNICATIONS, 33, 104554 (2022). (DOI: 10.1016/j.mtcomm.2022.104554) (abstract)
Graphene multilayers nanoribbons with chirality from molecular dynamics, FZ Zanane and K Sadki and LB Drissi and EH Saidi and M Bousmina, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID- STATE MATERIALS, 286, 115982 (2022). (DOI: 10.1016/j.mseb.2022.115982) (abstract)
Coupling hybrid membrane capacitive deionization (HMCDI) with electric- enhanced direct contact membrane distillation (EE-DCMD) for lithium/cobalt separation and concentration, LJ Jiang and L Zhu and L Chen and Y Ding and W Zhang and S Brice, SEPARATION AND PURIFICATION TECHNOLOGY, 302, 122082 (2022). (DOI: 10.1016/j.seppur.2022.122082) (abstract)
Reaction mechanism of core-shell Al@SiO2 nanoparticles from molecular dynamics simulations, JP Zhang and EP Wang and CL Yu and JP Xie and CM Tang and Y Jia, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085009 (2022). (DOI: 10.1088/1361-651X/ac9d55) (abstract)
Molecular dynamics simulation of glass transition and thermal stability of novel silicone elastomer and its nanocomposites, JJ Qu and K Gao and GY Hou and LQ Zhang and YL Lu and J Liu, MATERIALS TODAY COMMUNICATIONS, 33, 104517 (2022). (DOI: 10.1016/j.mtcomm.2022.104517) (abstract)
Modeling Atomistic Dynamic Fracture Mechanisms Using a Progressive Transformer Diffusion Model, MJ Buehler, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 89, 121009 (2022). (DOI: 10.1115/1.4055730) (abstract)
Prediction and screening of glass properties based on high-throughput molecular dynamics simulations and machine learning, Y Yang and J Han and H Zhai and JR Chen and Q Jiang and SY Chen and B Li and X Cao, JOURNAL OF NON-CRYSTALLINE SOLIDS, 597, 121927 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121927) (abstract)
A Stochastic Reduced-Order Model for Statistical Microstructure Descriptors Evolution, A Tran and T Wildey and J Sun and DH Liu and Y Wang, JOURNAL OF COMPUTING AND INFORMATION SCIENCE IN ENGINEERING, 22, 061005 (2022). (DOI: 10.1115/1.4054237) (abstract)
Molecular dynamics simulations of Mo nanoparticles sputtering under irradiation, C Panetier and A Ruiz-Moreno and F Rossi and T Roubille and G Zerovnik and A Plompen and N Moncoffre and Y Pipon, PHYSICA SCRIPTA, 97, 125003 (2022). (DOI: 10.1088/1402-4896/ac9c9f) (abstract)
Mixing effect in Zr-Cu metallic liquids, XA Luo and H Kang and XF Niu and JW Qiao and KK Song and WM Wang and JY Qin and SP Pan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085011 (2022). (DOI: 10.1088/1361-651X/ac9d56) (abstract)
Dislocation nucleation mechanisms during nanoindentation of concentrated FeNiCr alloys: unveiling the effects of Cr through molecular simulations, FJ Dominguez-Gutierrez and A Ustrzycka and QQ Xu and R Alvarez-Donado and S Papanikolaou and MJ Alava, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085010 (2022). (DOI: 10.1088/1361-651X/ac9d54) (abstract)
Exploring the thermal conductivity and mechanical properties of BN- doped graphyne, AE Senturk and G Akgun, JOURNAL OF MOLECULAR MODELING, 28, 383 (2022). (DOI: 10.1007/s00894-022-05379-2) (abstract)
Effect of groove-textured 4H-SiC on the deformation behavior of deposited film using molecular dynamics, LH Xue and G Feng and B Gao and S Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 1100 (2022). (DOI: 10.1007/s00339-022-06245-x) (abstract)
The concealed solid-solid structural phase transition of Fe70Ni10Cr20 under high pressure, CK Li and ZW Luo and Z Tian and KJ Dong, MATERIALS TODAY COMMUNICATIONS, 33, 104499 (2022). (DOI: 10.1016/j.mtcomm.2022.104499) (abstract)
Phase Behavior of Polymer-Grafted Nanoparticles in Homopolymer Blends from Simulations, AP Santos and AL Frischknecht, MACROMOLECULES, 55, 10245-10254 (2022). (DOI: 10.1021/acs.macromol.2c01684) (abstract)
Specific Ion and Electric Field Controlled Diverse Ion Distribution and Electroosmotic Transport in a Polyelectrolyte Brush Grafted Nanochannel, TH Pial and S Das, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 10543-10553 (2022). (DOI: 10.1021/acs.jpcb.2c05524) (abstract)
Electric Field-Driven Ultraefficient Li+/Mg2+Separation through Graphyne Membrane, JJ Li and F Fang and Y Zhang and ZY Dai and JQ Hu and QQ Zhou and GB Zhou and Z Yang, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 18080-18089 (2022). (DOI: 10.1021/acs.iecr.2c03252) (abstract)
Applying a generic and fast coarse-grained molecular dynamics model to extensively study the mechanical behavior of polymer nanocomposites, M Ries and J Seibert and P Steinmann and S Pfaller, EXPRESS POLYMER LETTERS, 16, 1304-1321 (2022). (DOI: 10.3144/expresspolymlett.2022.94) (abstract)
Molecular Dynamics Study of Interfacial Properties for Crude Oil with Pure and Impure CH4, ZZ Dong and XL Ma and HB Xu and WR Li and SH Qian and ZB Wang and ZX Liu and G Lei, APPLIED SCIENCES-BASEL, 12, 12239 (2022). (DOI: 10.3390/app122312239) (abstract)
The Influence of Carbides on Atomic-Scale Mechanical Properties of Carbon Steel: A Molecular Dynamics Study, L Zhang and LL Yang and K Sun and PJ Zhu and KR Chen, NANOMATERIALS, 12, 4179 (2022). (DOI: 10.3390/nano12234179) (abstract)
Hedgehog, Chamomile, and Multipetal Polymeric Structures on the Nanoparticle Surface: Computer Modelling, ZR Saraev and AA Lazutin and VV Vasilevskaya, MOLECULES, 27, 8535 (2022). (DOI: 10.3390/molecules27238535) (abstract)
Molecular Dynamics Simulations of the Mechanical Properties of Cellulose Nanocrystals-Graphene Layered Nanocomposites, XL Zhang and ZY Chen and LY Lu and JK Wang, NANOMATERIALS, 12, 4170 (2022). (DOI: 10.3390/nano12234170) (abstract)
Friction and Wear in Nanoscratching of Single Crystals: Effect of Adhesion and Plasticity, JQ Hu and QL Zeng, NANOMATERIALS, 12, 4191 (2022). (DOI: 10.3390/nano12234191) (abstract)
Mechanism of Hexane Displaced by Supercritical Carbon Dioxide: Insights from Molecular Simulations, JS Song and ZY Zhu and L Liu, MOLECULES, 27, 8340 (2022). (DOI: 10.3390/molecules27238340) (abstract)
Molecular Dynamics Study on Structure, Vibrational Properties, and Transport Coefficients of Liquid Alumina, XL Zhou and YF Zhou and Y Deng and YM Zhang, MATERIALS, 15, 8370 (2022). (DOI: 10.3390/ma15238370) (abstract)
Thermal Properties of Porous Silicon Nanomaterials, AS Fedorov and AS Teplinskaia, MATERIALS, 15, 8678 (2022). (DOI: 10.3390/ma15238678) (abstract)
Cooling-Rate Computer Simulations for the Description of Crystallization of Organic Phase-Change Materials, VM Nazarychev and AD Glova and SV Larin and AV Lyulin and SV Lyulin and AA Gurtovenko, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 14576 (2022). (DOI: 10.3390/ijms232314576) (abstract)
Rational Design of Solid Polymer Electrolyte Based on Ionic Liquid Monomer for Supercapacitor Applications via Molecular Dynamics Study, B Demir and KY Chan and S Livi, POLYMERS, 14, 5106 (2022). (DOI: 10.3390/polym14235106) (abstract)
Enthalpic Interactions and Solution Behaviors of Solvent-Free Polymer Brushes, YJ Chen and HY Yu, POLYMERS, 14, 5237 (2022). (DOI: 10.3390/polym14235237) (abstract)
Stochastic atomic modeling and optimization with fullrmc, B Aoun, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 55, 1664-1676 (2022). (DOI: 10.1107/S1600576722008536) (abstract)
Structure and Thermophysical Properties of Molten Calcium-Containing Multi-Component Chlorides by Using Specific BMH Potential Parameters, XL Wei and DD Chen and SL Liu and WL Wang and J Ding and JF Lu, ENERGIES, 15, 8878 (2022). (DOI: 10.3390/en15238878) (abstract)
Modulating Directional Movement of Graphene Nanoflake Using a Channel, R Li and B An and JH Liu and Q Peng, CRYSTALS, 12, 1830 (2022). (DOI: 10.3390/cryst12121830) (abstract)
Molecular dynamics study of liquid-vapor transition in underwater electrical wire explosion, ZG Liu and C Xu and YY Fu and P Wang and XB Zou and XX Wang, PHYSICS OF PLASMAS, 29, 123503 (2022). (DOI: 10.1063/5.0122202) (abstract)
Strengthening Modulus and Softening Strength of Nanoporous Gold in Multiaxial Tension: Insights from Molecular Dynamics, JJ Li and J Li and YH Chen and J Chen, NANOMATERIALS, 12, 4381 (2022). (DOI: 10.3390/nano12244381) (abstract)
The Challenges of Modeling Defect Behavior and Plasticity across Spatial and Temporal Scales: A Case Study of Metal Bilayer Impact, L Granger and MJ Chen and D Brenner and M Zikry, METALS, 12, 2036 (2022). (DOI: 10.3390/met12122036) (abstract)
Chirality-Dependent and Intrinsic Auxeticity for Single-Walled Carbon Nanotubes, HN Zhang and Y Fan and HS Shen, MATERIALS, 15, 8720 (2022). (DOI: 10.3390/ma15248720) (abstract)
Deformation Behavior of Crystalline Cr-Ni Multilayer Coatings by Using Molecular Dynamics Simulation, KJ Seo and DE Kim, LUBRICANTS, 10, 357 (2022). (DOI: 10.3390/lubricants10120357) (abstract)
Temperature and Crystalline Orientation-Dependent Plastic Deformation of FeNiCrCoMn High-Entropy Alloy by Molecular Dynamics Simulation, F Yang and J Cai and Y Zhang and JP Lin, METALS, 12, 2138 (2022). (DOI: 10.3390/met12122138) (abstract)
Incipience of Plastic Flow in Aluminum with Nanopores: Molecular Dynamics and Machine-Learning-Based Description, AE Mayer and PN Mayer and MV Lekanov and BA Panchenko, METALS, 12, 2158 (2022). (DOI: 10.3390/met12122158) (abstract)
Molecular dynamics study on the mechanical properties of nanocrystalline Ni-W alloys with bimodal structure, G Li and RP Wang and QX Cai and F Zhang and DS Zhu and FT Li, MATERIALS RESEARCH EXPRESS, 9, 125008 (2022). (DOI: 10.1088/2053-1591/aca6c3) (abstract)
Dependence of Incidence Angle and Flux Density in the Damage Effect of Atomic Oxygen on Kapton Film, W Zhao and Q Wei and CJ Huang and YS Zhu and N Hu, POLYMERS, 14, 5444 (2022). (DOI: 10.3390/polym14245444) (abstract)
Fractional Coupling of Primary and Johari-Goldstein Relaxations in a Model Polymer, CA Massa and F Puosi and D Leporini, POLYMERS, 14, 5560 (2022). (DOI: 10.3390/polym14245560) (abstract)
Adaptive Distributed Parallel Training Method for a Deep Learning Model Based on Dynamic Critical Paths of DAG, Y Zeng and W Wang and Y Ding and JL Zhang and YJ Ren and GZ Yi, MATHEMATICS, 10, 4788 (2022). (DOI: 10.3390/math10244788) (abstract)
The Interaction between He Bubble and Migrating Grain Boundary Induced by Shear Loading, Q Zhu and JL Shao and P Wang, METALS, 12, 2012 (2022). (DOI: 10.3390/met12122012) (abstract)
Molecular Dynamical Investigation of Lithium-Ion Adsorption on Multilayer Fullerene, JB Lu and J Guan and H Chen and MH Li and ZW Hua and FZ Niu and Y Zhang, COATINGS, 12, 1824 (2022). (DOI: 10.3390/coatings12121824) (abstract)
Strong Coulomb coupling influences ion and neutral temperatures in atmospheric pressure plasmas, MD Acciarri and C Moore and SD Baalrud, PLASMA SOURCES SCIENCE & TECHNOLOGY, 31, 125005 (2022). (DOI: 10.1088/1361-6595/aca69c) (abstract)
Influence of Target-Substrate Distance on the Transport Process of Sputtered Atoms: MC-MD Multiscale Coupling Simulation, G Zhu and QX Du and BJ Xiao and GX Chen and ZY Gan, MATERIALS, 15, 8904 (2022). (DOI: 10.3390/ma15248904) (abstract)
Molecular Dynamics Simulation of Poly(Ether Ether Ketone) (PEEK) Polymer to Analyze Intermolecular Ordering by Low Wavenumber Raman Spectroscopy and X-ray Diffraction, XR Yang and S Yokokura and T Nagahama and M Yamaguchi and T Shimada, POLYMERS, 14, 5406 (2022). (DOI: 10.3390/polym14245406) (abstract)
Effect of solute atoms on grain boundary stability of nanocrystalline Ni-Co alloy, XT Chen and XF Lu and JQ Ren and HT Xue and FL Tang and YT Ding, JOURNAL OF MATERIALS SCIENCE, 57, 21352-21362 (2022). (DOI: 10.1007/s10853-022-08001-1) (abstract)
Kinetics of Drug Release from Clay Using Enhanced Sampling Methods, A Borrego-Sanchez and J Debnath and M Parrinello, PHARMACEUTICS, 14, 2586 (2022). (DOI: 10.3390/pharmaceutics14122586) (abstract)
A molecular dynamics study on water lubrication of amorphous cotton fiber sliding against chromium, PW Fan and LY Geng and KX Jiang and WJ Fang and YQ Zhang, MATERIALS RESEARCH EXPRESS, 9, 125304 (2022). (DOI: 10.1088/2053-1591/aca7b4) (abstract)
DeePKS plus ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials, WF Li and Q Ou and YX Chen and Y Cao and RX Liu and CY Zhang and DY Zheng and C Cai and XF Wu and H Wang and MH Chen and LF Zhang, JOURNAL OF PHYSICAL CHEMISTRY A (2022). (DOI: 10.1021/acs.jpca.2c05000) (abstract)
Interaction between Hydrated Smectite Clay Particles as a Function of Salinity (0-1 M) and Counterion Type (Na, K, Ca), XY Shen and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04636) (abstract)
Elucidating the Initial Oxidation of Pt(111) Using Large-Scale Atomistic Thermodynamics: A ReaxFF Study, D Boden and IMN Groot and J Meyer, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 20020-20027 (2022). (DOI: 10.1021/acs.jpcc.2c05769) (abstract)
Effects of Contact Behavior and Electric Field on Electrohydrodynamics of Nanodroplets, XZ Pan and QQ Cao and DD Liu and ZY Wu, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 3015-3024 (2022). (DOI: 10.1134/S0036024422130222) (abstract)
Magnetocaloric effect in ScGdTbDyHo high-entropy alloy: Impact of synthesis route, SA Uporov and SK Estemirova and EV Sterkhov and IA Balyakin and AA Rempel, INTERMETALLICS, 151, 107678 (2022). (DOI: 10.1016/j.intermet.2022.107678) (abstract)
Mechanical characterization of nanoporous two-dimensional Ti3C2 MXene membranes, M Gounzari and Y Belkassmi and A Kotri and M Bouzelmad and L El Maimouni, CHINESE JOURNAL OF PHYSICS, 80, 275-284 (2022). (DOI: 10.1016/j.cjph.2022.10.012) (abstract)
Trapping of waves in a flowing dusty plasma, K Kumar and P Bandyopadhyay and S Singh and A Sen, PHYSICS OF PLASMAS, 29, 123703 (2022). (DOI: 10.1063/5.0127067) (abstract)
Molecular Dynamics Simulations of Primary Radiation Damage in Silicon Carbide, E Kucal and K Czerski and Z Koziol, ACTA PHYSICA POLONICA A, 142, 747-752 (2022). (DOI: 10.12693/APhysPolA.142.747) (abstract)
Atomistic simulation of shear deformation at bcc-Fe grain boundary and precipitation strengthening by Cr23C6, K Nakamura and T Kumagai and T Ohnuma, MATERIALS TODAY COMMUNICATIONS, 33, 104711 (2022). (DOI: 10.1016/j.mtcomm.2022.104711) (abstract)
Simulations of irradiation resistance and mechanical properties under irradiation of high-entropy alloy NiCoCrFe, Y Yu and Y Yu, MATERIALS TODAY COMMUNICATIONS, 33, 104308 (2022). (DOI: 10.1016/j.mtcomm.2022.104308) (abstract)
Mechanochemically driven formation of protective carbon films from ethanol environment, A Shirani and Y Li and J Smith and JF Curry and P Lu and M Wilson and M Chandross and N Argibay and D Berman, MATERIALS TODAY CHEMISTRY, 26, 101112 (2022). (DOI: 10.1016/j.mtchem.2022.101112) (abstract)
Structure of Hydrocarbon Fluid and Couette Flows in Slit Pores with Pyrophyllite Walls, MA Logunov and AG Kalinichev and VV Pisarev, POLYMER SCIENCE SERIES A, 64, 908-917 (2022). (DOI: 10.1134/S0965545X2270047X) (abstract)
Slip transmutation between basal < a > dislocation and {11(2)over-bar1} twinning across {11(2)over-bar4} twin boundary in titanium, XX Liu and XL Yin and XF Yang and H Chen and J Wang, SCRIPTA MATERIALIA, 221, 114957 (2022). (DOI: 10.1016/j.scriptamat.2022.114957) (abstract)
Revealing the atomic-scale evolution of sessile disconnections on twin boundaries during deformation, ZD Kou and R Huang and YQ Yang and T Feng and S Tang and S Lan and LX Yang, SCRIPTA MATERIALIA, 221, 114956 (2022). (DOI: 10.1016/j.scriptamat.2022.114956) (abstract)
Deformation mechanism in the mechanical response of nano polycrystalline HCP Zr and Zr-2.5 Nb: An atomistic study, C Dai and N Ofori-Opoku, MATERIALS TODAY COMMUNICATIONS, 33, 104440 (2022). (DOI: 10.1016/j.mtcomm.2022.104440) (abstract)
Solid-gas interface thermal conductance for the thermal barrier coating with surface roughness: The confinement effect, X Zhao and JW Jiang, CHINESE PHYSICS B, 31, 126802 (2022). (DOI: 10.1088/1674-1056/ac9041) (abstract)
Bimetallic NiM/C (M = Cu and Mo) Catalysts for the Hydrogen Oxidation Reaction: Deciphering the Role of Unintentional Surface Oxides in the Activity Enhancement, AG Oshchepkov and PA Simonov and AN Kuznetsov and SA Shermukhamedov and RR Nazmutdinov and RI Kvon and VI Zaikovskii and TY Kardash and EA Fedorova and O Cherstiouk and A Bonnefont and ER Savinova, ACS CATALYSIS, 12, 15341-15351 (2022). (DOI: 10.1021/acscatal.2c03720) (abstract)
Toward a Mobility-Preserving Coarse-Grained Model: A Data-Driven Approach, S Bag and MK Meinel and F Mueller-Plathe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 7108-7120 (2022). (DOI: 10.1021/acs.jctc.2c00898) (abstract)
Velocity Dependence of Moire Friction, YM Song and X Gao and A Hinaut and S Scherb and SY Huang and T Glatzel and O Hod and M Urbakh and E Meyer, NANO LETTERS, 22, 9529-9536 (2022). (DOI: 10.1021/acs.nanolett.2c03667) (abstract)
Reactive Molecular Dynamics Simulation of the Structural Damages of the B-DNA Induced by the Oxidation/Nitration of Guanine, ME Izadi and H Sabzyan, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 10347-10359 (2022). (DOI: 10.1021/acs.jpcb.2c05151) (abstract)
The Chromatin Regulator HMGA1a Undergoes Phase Separation in the Nucleus, HJ Zhu and M Narita and JA Joseph and G Krainer and WE Arter and I Olan and KL Saar and N Ermann and JR Espinosa and Y Shen and MA Kuri and RZ Qi and TJ Welsh and R Collepardo-Guevara and M Narita and TPJ Knowles, CHEMBIOCHEM (2022). (DOI: 10.1002/cbic.202200450) (abstract)
Thermal diffusion of ionic species in charged nanochannels, WQ Chen and M Sedighi and AP Jivkov, NANOSCALE, 15, 215-229 (2022). (DOI: 10.1039/d2nr05504j) (abstract)
Abnormally fast crack propagation induced by short-range ordering in iron-cobalt alloys: A combined experiments and molecular dynamics simulations, YL Li and Z Huang and K Wang and DB Yang and FY Ding and WJ Qiang, JOURNAL OF ALLOYS AND COMPOUNDS, 924, 166649 (2022). (DOI: 10.1016/j.jallcom.2021.166649) (abstract)
Machine learning interatomic potential for simulations of carbon at extreme conditions, JT Willman and K Nguyen-Cong and AS Williams and AB Belonoshko and SG Moore and AP Thompson and MA Wood and II Oleynik, PHYSICAL REVIEW B, 106, L180101 (2022). (DOI: 10.1103/PhysRevB.106.L180101) (abstract)
Finite element method-discrete element method bridging coupling for the modeling of gouge, M Voisin-Leprince and J Garcia-Suarez and G Anciaux and JF Molinari, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING (2022). (DOI: 10.1002/nme.7171) (abstract)
Molecular Dynamics Simulation of the Thermal Diffusion Effect in n-Alkane Binary Mixtures, FX Chen and H Nasrabadi, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c05121) (abstract)
Examining the Long-Range Effect in Very Long Graphene Nanoribbons: A First-Principles Study, S Feng and Y Luo and J Jiang and S Wang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11223-11229 (2022). (DOI: 10.1021/acs.jpclett.2c03184) (abstract)
DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space, R Ketkaew and S Luber, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 6352-6364 (2022). (DOI: 10.1021/acs.jcim.2c00883) (abstract)
An Overview of the Oil plus Brine Two-Phase System in the Presence of Carbon Dioxide, Methane, and Their Mixture, AKN Nair and MFAC Ruslan and RH Cui and SY Sun, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 17766-17782 (2022). (DOI: 10.1021/acs.iecr.2c03089) (abstract)
Stochastic Resetting for Enhanced Sampling, O Blumer and S Reuveni and B Hirshberg, JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022). (DOI: 10.1021/acs.jpclett.2c03055) (abstract)
Machine learning surrogate models for strain-dependent vibrational properties and migration rates of point defects, C Lapointe and TD Swinburne and L Proville and CS Becquart and N Mousseau and MC Marinica, PHYSICAL REVIEW MATERIALS, 6, 113803 (2022). (DOI: 10.1103/PhysRevMaterials.6.113803) (abstract)
Elucidating the Structural, Electronic, Elastic, and Optical Properties of Bulk and Monolayer MoS2 Transition-Metal Dichalcogenides: A DFT Approach, SA Yamusa and A Shaari and NAM Alsaif and IM Alsalamah and I Isah and N Rekik, ACS OMEGA (2022). (DOI: 10.1021/acsomega.1c07030) (abstract)
Shear transformations in metallic glasses without excessive and predefinable defects, Z Zhang and J Ding and E Ma, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2213941119 (2022). (DOI: 10.1073/pnas.2213941119) (abstract)
In silico study on probing atomistic insights into structural stability and tensile properties of Fe-doped hydroxyapatite single crystals, S Basu and S Nag and NB Kottan and B Basu, SCIENTIFIC REPORTS, 12 (2022). (DOI: 10.1038/s41598-022-24904-0) (abstract)
Research on the effect of cutting parameters on the machinability of polycrystalline Fe-Cr-W alloy by molecular dynamics simulation, TW Zhou and QT Wu and JW Che and ZZ Wang and GF Zhao and H Wu and B Guo, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART B-JOURNAL OF ENGINEERING MANUFACTURE (2022). (DOI: 10.1177/09544054221138903) (abstract)
Parametric decay induced first-order phase transition in two- dimensional Yukawa crystals, S Maity and G Arora, SCIENTIFIC REPORTS, 12, 20430 (2022). (DOI: 10.1038/s41598-022-24988-8) (abstract)
Antifouling graphene oxide membranes for oil-water separation via hydrophobic chain engineering, C Yang and MY Long and CT Ding and RN Zhang and SY Zhang and JQ Yuan and KD Zhi and ZY Yin and Y Zheng and YW Liu and H Wu and ZY Jiang, NATURE COMMUNICATIONS, 13, 7334 (2022). (DOI: 10.1038/s41467-022-35105-8) (abstract)
Thermal Conductivity of Hydrous Wadsleyite Determined by Non- Equilibrium Molecular Dynamics Based on Machine Learning, D Wang and ZQ Wu and X Deng, GEOPHYSICAL RESEARCH LETTERS, 49, e2022GL100337 (2022). (DOI: 10.1029/2022GL100337) (abstract)
An Inorganic-Dominate Molecular Diluent Enables Safe Localized High Concentration Electrolyte for High-Voltage Lithium-Metal Batteries, QQ Liu and Y Liu and ZR Chen and Q Ma and YR Hong and JH Wang and YF Xu and W Zhao and ZK Hu and X Hong and JW Wang and XL Fan and HB Wu, ADVANCED FUNCTIONAL MATERIALS (2022). (DOI: 10.1002/adfm.202209725) (abstract)
The mechanical response and microscopic deformation mechanism of graphene foams tuned by long carbon nanotubes and short crosslinkers, S Wang and T Yang and C Wang and LH Liang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022). (DOI: 10.1039/d2cp04221e) (abstract)
Comparing the accuracy of melting temperature prediction methods for high entropy alloys, S Mishra and KG Vishnu and A Strachan, JOURNAL OF APPLIED PHYSICS, 132, 205901 (2022). (DOI: 10.1063/5.0101548) (abstract)
The effect of defect and substitution on barocaloric performance of neopentylglycol plastic crystals, FB Li and C Niu and X Xu and M Li and H Wang, APPLIED PHYSICS LETTERS, 121, 223902 (2022). (DOI: 10.1063/5.0131123) (abstract)
Complexes plus plus : Efficient and versatile coarse-grained simulations of protein complexes and their dense solutions, M Linke and PK Quoika and B Bramas and J Kofinger and G Hummer, JOURNAL OF CHEMICAL PHYSICS, 157, 204802 (2022). (DOI: 10.1063/5.0117520) (abstract)
Tunable Colloids with Dipolar and Depletion Interactions: Toward Field- Switchable Crystals and Gels, S Semwal and C Clowe-Coish and I Saika- Voivod and A Yethiraj, PHYSICAL REVIEW X, 12, 041021 (2022). (DOI: 10.1103/PhysRevX.12.041021) (abstract)
Comparison of the static structure factor at long wavelengths for a dusty plasma liquid and other liquids, V Zhuravlyov and J Goree and JF Douglas and P Elvati and A Violi, PHYSICAL REVIEW E, 106, 055212 (2022). (DOI: 10.1103/PhysRevE.106.055212) (abstract)
Universal mechanical instabilities in the energy landscape of amorphous solids: Evidence from athermal quasistatic expansion, UA Dattani and S Karmakar and P Chaudhuri, PHYSICAL REVIEW E, 106, 055004 (2022). (DOI: 10.1103/PhysRevE.106.055004) (abstract)
Amorphous Kane-Mele model in disordered hyperuniform two-dimensional networks, JY Ma and HQ Huang, PHYSICAL REVIEW B, 106 (2022). (DOI: 10.1103/PhysRevB.106.195150) (abstract)
On the equivalence of nonequilibrium and equilibrium measurements of slip in molecular dynamics simulations, NG Hadjiconstantinou and MM Swisher, PHYSICAL REVIEW FLUIDS, 7, 114203 (2022). (DOI: 10.1103/PhysRevFluids.7.114203) (abstract)
Ice friction at the nanoscale, L Baran and P Llombart and W Rzysko and LG MacDowell, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2209545119 (2022). (DOI: 10.1073/pnas.2209545119) (abstract)
Electronic pair alignment and roton feature in the warm dense electron gas, T Dornheim and Z Moldabekov and J Vorberger and H Kahlert and M Bonitz, COMMUNICATIONS PHYSICS, 5, 304 (2022). (DOI: 10.1038/s42005-022-01078-9) (abstract)
Modulating the mass sensitivity of graphene resonators via kirigami, PC Zhu and H Zhang and XB Zhang and W Cao and Q Wang, NANOTECHNOLOGY, 33, 485504 (2022). (DOI: 10.1088/1361-6528/ac8c9b) (abstract)
Complexions and stoichiometry of the 60.8 degrees//100(011) symmetrical tilt grain boundary in Mg2SiO4 forsterite: A combined empirical potential and first-principles study, J Furstoss and P Hirel and P Carrez and P Cordier, AMERICAN MINERALOGIST, 107, 2034-2043 (2022). (DOI: 10.2138/am-2022-8420) (abstract)
Energy evolution mechanism of nanonetwork from hydrogenated graphene scrolls, K Cai and ZX Zhang and L Wang, MATERIALS TODAY COMMUNICATIONS, 33, 104957 (2022). (DOI: 10.1016/j.mtcomm.2022.104957) (abstract)
Engineering Single-Atom Sites into Pore-Confined Nanospaces of Porphyrinic Metal-Organic Frameworks for the Highly Efficient Photocatalytic Hydrogen Evolution Reaction, QJ Mo and L Zhang and SH Li and HL Song and YA Fan and CY Su, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 22747-22758 (2022). (DOI: 10.1021/jacs.2c10801) (abstract)
Tunable thermal properties of the biphenylene and the lateral heterostructure formed with graphene: A molecular dynamics investigation, Q Cui and K Ren and RX Zheng and QH Zhang and LX Yu and JP Li, FRONTIERS IN PHYSICS, 10, 1085367 (2022). (DOI: 10.3389/fphy.2022.1085367) (abstract)
Development of an insilico model of eccrine sweat using molecular modelling techniques, P Deshpande and B Ravikumar and S Tallur and D Paul and B Rai, SCIENTIFIC REPORTS, 12, 20263 (2022). (DOI: 10.1038/s41598-022-24440-x) (abstract)
Interface damage and fracture mechanisms of a ceramic/polymer interface based on atomic-scale simulations, LH Hu and S Wang and LH Liang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 29461-29470 (2022). (DOI: 10.1039/d2cp04545a) (abstract)
Competing single-chain folding and multi-chain aggregation pathways control solution-phase aggregate morphology of organic semiconducting polymers, BJ Boehm and CR McNeill and DM Huang, NANOSCALE, 14, 18070-18086 (2022). (DOI: 10.1039/d2nr04750k) (abstract)
High-dimensional neural network potentials for accurate vibrational frequencies: the formic acid dimer benchmark, DS Rasheeda and AM Santa Daria and B Schroder and E Matyus and J Behler, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 29381-29392 (2022). (DOI: 10.1039/d2cp03893e) (abstract)
Impingement and mixing dynamics of micro-droplets on a solid surface, GN Yi and ZQ Cai and ZM Gao and JJ Derksen, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 52, 66-77 (2022). (DOI: 10.1016/j.cjche.2021.11.001) (abstract)
The heterogeneous nature of mechanically accelerated grain growth, EY Chen and P Hamilton and BL Boyce and R Dingreville, JOURNAL OF MATERIALS SCIENCE, 57, 21743-21755 (2022). (DOI: 10.1007/s10853-022-07974-3) (abstract)
Classical and machine learning interatomic potentials for BCC vanadium, R Wang and XX Ma and LF Zhang and H Wang and DJ Srolovitz and TQ Wen and ZX Wu, PHYSICAL REVIEW MATERIALS, 6, 113603 (2022). (DOI: 10.1103/PhysRevMaterials.6.113603) (abstract)
Dehydration does not affect lipid-based hydration lubrication, YH Dong and N Kampf and Y Schilt and W Cao and U Raviv and J Klein, NANOSCALE, 14, 18241-18252 (2022). (DOI: 10.1039/d2nr04799c) (abstract)
Airborne Toluene Detection Using Metal-Organic Frameworks, E Gulcay- Ozcan and P Iacomi and G Maurin and S Devautour-Vinot, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c15237) (abstract)
Molecular dynamics simulations of binary sphere mixtures, JM Monti and GS Grest, PHYSICAL REVIEW E, 106, 054153 (2022). (DOI: 10.1103/PhysRevE.106.054153) (abstract)
Molecular dynamics perspective of the effects of laser thermal configurations on the dislocation and mechanical characteristics of FeNiCrCoCu HEA through powder bed fusion process, IR Jamil and AM Mustaquim and M Islam and MN Hasan, MATERIALS TODAY COMMUNICATIONS, 33, 104998 (2022). (DOI: 10.1016/j.mtcomm.2022.104998) (abstract)
Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-Based Grand- Canonical Monte Carlo, JY Xu and WB Xie and YL Han and P Hu, ACS CATALYSIS, 12, 14812-14824 (2022). (DOI: 10.1021/acscatal.2c03976) (abstract)
Highlight on H-Bond Interaction-Associated Multiple Ion Layer Formation of an Imidazolium-Based Ionic Liquid on a Potential-Bias Surface: Molecular Dynamics Simulations, M Armstrong and N Chiangraeng and M Jitvisate and S Rimjaem and P Nimmanpipug, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 20644-20657 (2022). (DOI: 10.1021/acs.jpcc.2c06057) (abstract)
Modeling of a two-stage polymerization considering glass fibre sizing using molecular dynamics, L Scholler and B Nestler and C Denniston, NANOSCALE ADVANCES, 5, 106-118 (2022). (DOI: 10.1039/d2na00562j) (abstract)
Thermophysical properties of FLiBe using moment tensor potentials, S Attarian and D Morgan and I Szlufarska, JOURNAL OF MOLECULAR LIQUIDS, 368, 120803 (2022). (DOI: 10.1016/j.molliq.2022.120803) (abstract)
Impact of conjugated polymer addition on the properties of paraffin- asphaltene blends for heat storage applications: Insight from computer modeling and experiment, SV Larin and VV Makarova and SN Gorbacheva and MR Yakubov and SV Antonov and NI Borzdun and AD Glova and VM Nazarychev and AA Gurtovenko and SV Lyulin, JOURNAL OF CHEMICAL PHYSICS, 157, 113610 (2022). (DOI: 10.1063/5.0122116) (abstract)
Quantum water desalination: Water generation through separate pathways for protons and hydroxide ions in membranes, A Rayabharam and NR Aluru, JOURNAL OF APPLIED PHYSICS, 132, 194302 (2022). (DOI: 10.1063/5.0122324) (abstract)
Distribution of atomic rearrangement vectors in a metallic glass, A Annamareddy and B Wang and PM Voyles and D Morgan, JOURNAL OF APPLIED PHYSICS, 132, 195103 (2022). (DOI: 10.1063/5.0125531) (abstract)
Nanowire melting modes during the solid-liquid phase transition: theory and molecular dynamics simulations, KM Ridings and SC Hendy, SCIENTIFIC REPORTS, 12, 20052 (2022). (DOI: 10.1038/s41598-022-24654-z) (abstract)
Replica Exchange Molecular Dynamics Simulation of Organic Matter Evolution: From Lignin to Overmature Type III Kerogen, JM Leyssale and PL Valdenaire and K Potier and RJM Pellenq, ENERGY & FUELS, 36, 14723-14733 (2022). (DOI: 10.1021/acs.energyfuels.2c02963) (abstract)
Chemically Folded Polyelectrolytes with Superior Alkaline Stability, I Agami and N Gjineci and SL Li and S Srebnik and DR Dekel and CE Diesendruck, ACS APPLIED POLYMER MATERIALS (2022). (DOI: 10.1021/acsapm.2c01517) (abstract)
Ab initio construction of full phase diagram of MgO-CaO eutectic system using neural network interatomic potentials, K Lee and Y Park and S Han, PHYSICAL REVIEW MATERIALS, 6, 113802 (2022). (DOI: 10.1103/PhysRevMaterials.6.113802) (abstract)
Piezo- and Pyroelectricity in Zirconia: A Study with Machine-Learned Force Fields, R Ganser and S Bongarz and A von Mach and LA Antunes and A Kersch, PHYSICAL REVIEW APPLIED, 18, 054066 (2022). (DOI: 10.1103/PhysRevApplied.18.054066) (abstract)
Modulating water cluster formation by the hydrophilicity of mixed ionic liquids, F Chen and ZP Liu and GR Yu, JOURNAL OF MOLECULAR LIQUIDS, 368, 120766 (2022). (DOI: 10.1016/j.molliq.2022.120766) (abstract)
Modeling the effects of pulse plating on dendrite growth in lithium metal batteries, T Melsheimer and M Morey and A Cannon and E Ryan, ELECTROCHIMICA ACTA, 433, 141227 (2022). (DOI: 10.1016/j.electacta.2022.141227) (abstract)
Effects of Two Common Binders on Decomposition Mechanism of HMX Molecule Under Linear Temperature Rise, WX Guo and YN Li and CY Pan and N Wang and ZW Han and BL Wang and H Ma, COMBUSTION SCIENCE AND TECHNOLOGY (2022). (DOI: 10.1080/00102202.2022.2147790) (abstract)
Molecular dynamics study on grinding mechanism of polycrystalline silicon carbide, MH Chen and HF Dai, DIAMOND AND RELATED MATERIALS, 130, 109541 (2022). (DOI: 10.1016/j.diamond.2022.109541) (abstract)
Adapting UFF4MOF for Heterometallic Rare-Earth Metal-Organic Frameworks, YH Yang and IA Ibikunle and DFS Gallis and DS Sholl, ACS APPLIED MATERIALS & INTERFACES, 14, 54101-54110 (2022). (DOI: 10.1021/acsami.2c16726) (abstract)
Machine learning enabled quantification of the hydrogen bonds inside the polyelectrolyte brush layer probed using all-atom molecular dynamics simulations, TH Pial and S Das, SOFT MATTER, 18, 8945-8951 (2022). (DOI: 10.1039/d2sm00997h) (abstract)
Universality and Identity Ordering in Heteropolymer Coil-Globule Transition, TV Singh and LS Shagolsem, MACROMOLECULES, 55, 10457-10467 (2022). (DOI: 10.1021/acs.macromol.2c01559) (abstract)
Temperature Extrapolation of Molecular Dynamics Simulations of Complex Chemistry to Microsecond Timescales Using Kinetic Models: Applications to Hydrocarbon Pyrolysis, V Dufour-Decieux and B Ransom and AD Sendek and R Freitas and J Blanchet and EJ Reed, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 7496-7509 (2022). (DOI: 10.1021/acs.jctc.2c00623) (abstract)
An all-round AI-Chemist with a scientific mind, Q Zhu and F Zhang and Y Huang and HY Xiao and LY Zhao and XC Zhang and T Song and XS Tang and X Li and G He and BC Chong and JY Zhou and YH Zhang and BC Zhang and JQ Cao and M Luo and S Wang and GL Ye and WJ Zhang and X Chen and S Cong and DL Zhou and HR Li and JL Li and G Zou and WW Shang and J Jiang and Y Luo, NATIONAL SCIENCE REVIEW, 9, nwac190 (2022). (DOI: 10.1093/nsr/nwac190) (abstract)
Trends in Siting of Metals in Heterometallic Nd-Yb Metal-Organic Frameworks and Molecular Crystals, IA Ibikunle and YH Yang and NR Valdez and MA Rodriguez and JA Harvey and DFS Gallis and DS Sholl, ACS APPLIED MATERIALS & INTERFACES, 14, 54349-54358 (2022). (DOI: 10.1021/acsami.2c15638) (abstract)
Atomistic simulations of dislocation plasticity in concentrated VCoNi medium entropy alloys: Effects of lattice distortion and short range order, A Esfandiarpour and R Alvarez-Donado and S Papanikolaou and M Alava, FRONTIERS IN MATERIALS, 9, 1046291 (2022). (DOI: 10.3389/fmats.2022.1046291) (abstract)
Elucidating the Initial Oxidation of Pt(111) Using Large-Scale Atomistic Thermodynamics: A ReaxFF Study, D Boden and IMN Groot and J Meyer, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jocc.2c05769) (abstract)
Mechanical properties of 3D-printed pentadiamond, LC Felix and RS Ambekar and CF Woellner and B Kushwaha and V Pal and CS Tiwary and DS Galvao, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 465301 (2022). (DOI: 10.1088/1361-6463/ac91dc) (abstract)
Biased self-diffusion on Cu surface due to electric field gradients, J Kimari and Y Wang and A Kyritsakis and V Zadin and F Djurabekova, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 465302 (2022). (DOI: 10.1088/1361-6463/ac91dd) (abstract)
Langevin Dynamics Simulation on the Diffusivity of Polymers in Crowded Environments with Immobile Nanoparticles, DY Hua and RAA Khan and MB Luo, MACROMOLECULES, 55, 10468-10478 (2022). (DOI: 10.1021/acs.macromol.2c01786) (abstract)
Synthesis and characterization of nPCD sintered from OLC and Microdiamond, Q Zou and LF Dai and YG Li and ZW Wang and YA Luo and XL Wang, JOURNAL OF MATERIALS SCIENCE, 57, 21277-21295 (2022). (DOI: 10.1007/s10853-022-07967-2) (abstract)
The Contribution of the Ion-Ion and Ion-Solvent Interactions in a Molecular Thermodynamic Treatment of Electrolyte Solutions, S Kournopoulos and MS Santos and S Ravipati and AJ Haslam and G Jackson and IG Economou and A Galindo, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9821-9839 (2022). (DOI: 10.1021/acs.jpcb.2c03915) (abstract)
Understanding the Hydration Thermodynamics of Cationic Quaternary Ammonium and Charge-Neutral Amine Surfactants, H Singh and S Sharma, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9810-9820 (2022). (DOI: 10.1021/acs.jpcb.2c03562) (abstract)
The effect of electric field on the structural order of water molecules around chitosan between nano gold plates determined by molecular dynamics simulations, TMN Le and H Washizu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 30035-30043 (2022). (DOI: 10.1039/d2cp03916h) (abstract)
Role of lattice resistance in the shock dynamics of fcc-structured high entropy alloy, J Peng and J Li and R Mohammadzadeh, MATERIALS TODAY COMMUNICATIONS, 33, 104884 (2022). (DOI: 10.1016/j.mtcomm.2022.104884) (abstract)
Perineuronal nets restrict transport near the neuron surface: A coarse- grained molecular dynamics study, KO Hanssen and A Malthe-Sorenssen, FRONTIERS IN COMPUTATIONAL NEUROSCIENCE, 16, 967735 (2022). (DOI: 10.3389/fncom.2022.967735) (abstract)
Machine-learning-based prediction of first-principles XANES spectra for amorphous materials, H Hirai and T Iizawa and T Tamura and M Karasuyama and R Kobayashi and T Hirose, PHYSICAL REVIEW MATERIALS, 6, 115601 (2022). (DOI: 10.1103/PhysRevMaterials.6.115601) (abstract)
Energy Transfer and Restructuring in Amorphous Solid Water upon Consecutive Irradiation, HM Cuppen and JA Noble and S Coussan and B Redlich and S Ioppolo, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 8859-8870 (2022). (DOI: 10.1021/acs.jpca.2c06314) (abstract)
Theoretical Analysis of Physical and Chemical CO2 Absorption by Tri- and Tetraepoxidized Imidazolium Ionic Liquids, L Wylie and G Perli and J Avila and S Livi and J Duchet-Rumeau and MC Gomes and A Padua, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9901-9910 (2022). (DOI: 10.1021/acs.jpcb.2c06630) (abstract)
Stability and Metastability of Liquid Water in a Machine-Learned Coarse-Grained Model with Short-Range Interactions, D Dhabal and SKRS Sankaranarayanan and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9881-9892 (2022). (DOI: 10.1021/acs.jpcb.2c06246) (abstract)
Interface-mediated shear behavior of bonded aluminum substrates, M Khajehvand and H Seppanen and P Sepehrband, JOURNAL OF MATERIALS SCIENCE, 57, 20957-20973 (2022). (DOI: 10.1007/s10853-022-07926-x) (abstract)
On the Formation and Multiplicity of Si 001 Small Angle Symmetric Tilt Grain Boundaries: Atomistic Simulation of Directional Growth, CX Tang and W Wan and LF Huang and RC He and L Zhou, CRYSTAL GROWTH & DESIGN, 22, 7491-7500 (2022). (DOI: 10.1021/acs.cgd.2c01046) (abstract)
Cleavages along {110} in bcc iron emit dislocations from the curved crack fronts, T Suzudo and KI Ebihara and T Tsuru and H Mori, SCIENTIFIC REPORTS, 12, 19701 (2022). (DOI: 10.1038/s41598-022-24357-5) (abstract)
Molecular self-assembled monolayers anomalously enhance thermal conductance across polymer-semiconductor interfaces, JL He and L Tao and WK Xian and T Arbaugh and Y Li, NANOSCALE, 14, 17681-17693 (2022). (DOI: 10.1039/d2nr04936h) (abstract)
A comparative investigation of shock response in high entropy Cantor alloys by MEAM and LJ type potentials, A Sircar and PK Patra, MATERIALS TODAY COMMUNICATIONS, 33, 104843 (2022). (DOI: 10.1016/j.mtcomm.2022.104843) (abstract)
Macromolecular bridging-enhanced holey graphene oxide-based film and its humidity deformation response, Y Zhao and F Wu and YF Zhao and C Sui and C Wang and B Jiang and WX Liu and HF Tan, ISCIENCE, 25, 105496 (2022). (DOI: 10.1016/j.isci.2022.105496) (abstract)
Nonmonotonic Dynamical Correlations beneath the Surface of Glass- Forming Liquids, HL Peng and HS Liu and T Voigtmann, PHYSICAL REVIEW LETTERS, 129, 215501 (2022). (DOI: 10.1103/PhysRevLett.129.215501) (abstract)
A unified approach and descriptor for the thermal expansion of two- dimensional transition metal dichalcogenide monolayers, Y Zhong and LN Zhang and JH Park and S Cruz and L Li and L Guo and J Kong and EN Wang, SCIENCE ADVANCES, 8, eabo3783 (2022). (DOI: 10.1126/sciadv.abo3783) (abstract)
Penetration of lubricating water molecules at the frictional interface of UHMWPE: Insights from molecular dynamics simulations, T Zheng and X Li and JX Gu and SN Liu and Y Zhang and HC Zhang, JOURNAL OF MOLECULAR LIQUIDS, 368, 120760 (2022). (DOI: 10.1016/j.molliq.2022.120760) (abstract)
Solvating power regulation enabled low concentration electrolyte for lithium batteries, LS Peng and XK Wua and MM Jia and WW Qian and XY Zhang and N Zhou and L Zhang and CY Jian and SJ Zhang, SCIENCE BULLETIN, 67, 2235-2244 (2022). (DOI: 10.1016/j.scib.2022.10.008) (abstract)
Low-pressure reverse osmosis membrane made of cellulose nanofiber and carbon nanotube polyamide nano-nanocomposite for high purity water production, JL Fajardo-Diaz and A Morelos-Gomez and R Cruz-Silva and K Ishii and T Yasuike and T Kawakatsu and A Yamanaka and S Tejima and K Izu and S Saito and J Maeda and K Takeuchi and M Endo, CHEMICAL ENGINEERING JOURNAL, 448, 137359 (2022). (DOI: 10.1016/j.cej.2022.137359) (abstract)
Anomalously enhanced thermal performance of micro heat pipes coated with heterogeneous superwettable graphene nanostructures, VO Ng and XY Hong and H Yu and HA Wu and YM Hung, APPLIED ENERGY, 326, 119994 (2022). (DOI: 10.1016/j.apenergy.2022.119994) (abstract)
Effect of hydrophobic groups on adsorption of arginine-based amino acids to solid surfaces in water, A Fukushima and M Hirano and R Sato, STRUCTURAL CHEMISTRY (2022). (DOI: 10.1007/s11224-022-02090-z) (abstract)
Parallel-Self-Assembling Stack, Center-Capture Effect, and Reactivity- Enhancing Effect of N-Layer (N=1, 2, 3) Cyclo18carbon, PR Zheng and LS Zhang and XF Zhang and YJ Ma and YY Jiang and H Li, ACS NANO, 16, 21345-21355 (2022). (DOI: 10.1021/acsnano.2c09611) (abstract)
Phononic heat conductance of gold atomic contacts: Coherent versus incoherent transport, F Muller and P Nielaba and JC Cuevas and F Pauly, PHYSICAL REVIEW B, 106, 195401 (2022). (DOI: 10.1103/PhysRevB.106.195401) (abstract)
Multiscale Modeling at the Interface of Molecular Mechanics and Natural Language through Attention Neural Networks, MJ Buehler, ACCOUNTS OF CHEMICAL RESEARCH, 55, 3387-3403 (2022). (DOI: 10.1021/acs.accounts.2c00330) (abstract)
Controlling morphology in electrosprayed methylcellulose nanowires via nanoparticle addition: coarse-grained modeling and experiments, JM Blisko and MJ Grzenda and RM Vladimirsky and CE Shuck and JP Singer and X Yong, NANOSCALE, 14, 17985-17994 (2022). (DOI: 10.1039/d2nr04177d) (abstract)
From the Design of Novel Tri- and Tetra-Epoxidized Ionic Liquid Monomers to the End-of-Life of Multifunctional Degradable Epoxy Thermosets, G Perli and L Wylie and B Demir and JF Gerard and AAH Padua and MC Gomes and J Duchet-Rumeau and J Baudoux and S Livi, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 10, 15450-15466 (2022). (DOI: 10.1021/acssuschemeng.2c04499) (abstract)
Accurate path-integral molecular dynamics calculation of aluminum with improved empirical ionic potentials, ZX Yan and CY Zhang and X Liu and Q Miao and M Fang and W Kang, PHYSICAL REVIEW B, 106, 174107 (2022). (DOI: 10.1103/PhysRevB.106.174107) (abstract)
Thermal expansion of plasma-exposed tungsten, A Weerasinghe and BD Wirth and D Maroudas, JOURNAL OF APPLIED PHYSICS, 132, 185102 (2022). (DOI: 10.1063/5.0123280) (abstract)
Molecular dynamics study of the growth of ZnOx films, K Hantova and J Houska, JOURNAL OF APPLIED PHYSICS, 132, 185304 (2022). (DOI: 10.1063/5.0106856) (abstract)
First-principles redox energy estimates under the condition of satisfying the general form of Koopmans' theorem: An atomistic study of aqueous iron, J Shirani and SA Farraj and SS Yuan and KH Bevan, JOURNAL OF CHEMICAL PHYSICS, 157, 184110 (2022). (DOI: 10.1063/5.0098476) (abstract)
Supervised learning and the finite-temperature string method for computing committor functions and reaction rates, MR Hasyim and CH Batton and KK Mandadapu, JOURNAL OF CHEMICAL PHYSICS, 157, 184111 (2022). (DOI: 10.1063/5.0102423) (abstract)
Molecular-based analysis of nanoparticle solvation: Classical density functional approach, G Chuev and M Dinpajooh and M Valiev, JOURNAL OF CHEMICAL PHYSICS, 157, 184505 (2022). (DOI: 10.1063/5.0128817) (abstract)
Modeling Method for Semicrystalline Polymers Controlling Aspects of the Morphology at the Molecular Scale for the Study of Mechanical and Physicochemical Properties, B Belin and M Yiannourakou and V Lachet and B Rousseau, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9673-9685 (2022). (DOI: 10.1021/acs.jpcb.2c04571) (abstract)
Curvature and van der Waals interface effects on thermal transport in carbon nanotube bundles, M Valadkhani and SD Chen and F Kowsary and G Benenti and G Casati and SMV Allaei, SCIENTIFIC REPORTS, 12, 19531 (2022). (DOI: 10.1038/s41598-022-22641-y) (abstract)
Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory, KM Bal and EC Neyts, JOURNAL OF CHEMICAL PHYSICS, 157, 184113 (2022). (DOI: 10.1063/5.0120136) (abstract)
Nanoscale mechanism of suppression of friction and wear of the diamond substrate by graphene, HF Wang and QS Bai and SD Chen and YH Dou and WM Guo, MATERIALS TODAY COMMUNICATIONS, 33, 104894 (2022). (DOI: 10.1016/j.mtcomm.2022.104894) (abstract)
Development of a novel ReaxFF reactive potential for organochloride molecules, M Wolf and D Begue and GS Vallverdu, JOURNAL OF CHEMICAL PHYSICS, 157, 184302 (2022). (DOI: 10.1063/5.0120831) (abstract)
Dynamics of equilibrium-linked colloidal networks, T Kwon and TA Wilcoxson and DJ Milliron and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 157, 184902 (2022). (DOI: 10.1063/5.0125125) (abstract)
MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes, A Coretti and C Bacon and R Berthin and A Serva and L Scalfi and I Chubak and K Goloviznina and M Haefele and A Marin-Lafleche and B Rotenberg and S Bonella and M Salanne, JOURNAL OF CHEMICAL PHYSICS, 157, 184801 (2022). (DOI: 10.1063/5.0101777) (abstract)
Computer simulation of the early stages of self-assembly and thermal decomposition of ZIF-8, SRG Balestra and R Semino, JOURNAL OF CHEMICAL PHYSICS, 157, 184502 (2022). (DOI: 10.1063/5.0128656) (abstract)
Priming self-assembly pathways by stacking block copolymers, ST Russell and S Bae and A Subramanian and N Tiwale and G Doerk and CY Nam and M Fukuto and KG Yager, NATURE COMMUNICATIONS, 13, 6947 (2022). (DOI: 10.1038/s41467-022-34729-0) (abstract)
Facilitated dynamics of an active polymer in 2D crowded environments with obstacles, S Wu and JX Li and QL Lei, SOFT MATTER, 18, 9263-9272 (2022). (DOI: 10.1039/d2sm00974a) (abstract)
Friction properties of the single-crystal Si in collision sliding contacts under different lubrication conditions, RT Tong and YF Wang and T Zhang and JT Du and G Liu, SURFACE & COATINGS TECHNOLOGY, 451, 129039 (2022). (DOI: 10.1016/j.surfcoat.2022.129039) (abstract)
Effect of hydrogen accumulation on ?? precipitates on the shear strength of Al-Cu alloys, VS Krasnikov and PA Bezborodova and AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 159, 103475 (2022). (DOI: 10.1016/j.ijplas.2022.103475) (abstract)
Shock-induced sliding of (0 01) twist grain boundaries in Cu, XJ Long and WH Wang and WL Zhang and GZ Wang and WX Zhao, RESULTS IN PHYSICS, 43, 106077 (2022). (DOI: 10.1016/j.rinp.2022.106077) (abstract)
Structure evolution of vacancy-hydrogen complexes in a nickel-based single-crystal superalloy, XZ Tang and XT Li and YF Guo, PHILOSOPHICAL MAGAZINE LETTERS, 102, 407-416 (2022). (DOI: 10.1080/09500839.2022.2145026) (abstract)
An Unprecedented Vapor-Phase Sintering Activator for Highly Refractory Proton-Conducting Oxides, H An and S Im and J Kim and BK Kim and JW Son and KJ Yoon and H Kim and S Yang and H Kang and JH Lee and HI Ji, ACS ENERGY LETTERS, 7, 4036-4044 (2022). (DOI: 10.1021/acsenergylett.2c02059) (abstract)
Maximum strength and dislocation, PH Cao, SCIENCE ADVANCES, 8, eabq7433 (2022). (DOI: 10.1126/sciadv.abq7433) (abstract)
Atomic-scale observation of dynamic grain boundary structural transformation during shear-mediated migration, ZW Fang and JW Xiao and SS Tan and C Deng and GF Wang and SX Mao, SCIENCE ADVANCES, 8, eabn3785 (2022). (DOI: 10.1126/sciadv.abn3785) (abstract)
Mechanical properties of polymer nanocomposites with randomly dispersed and cross-linked two-dimensional diamond, CK Li and YH Nie and HF Zhan and JS Bai and TS Liu and YT Gu, COMPOSITES SCIENCE AND TECHNOLOGY, 230, 109722 (2022). (DOI: 10.1016/j.compscitech.2022.109722) (abstract)
Graphene Nanoparticles for Ultralow Friction at Extremely High Pressures and Temperatures, LV Sang, LANGMUIR, 38, 14364-14370 (2022). (DOI: 10.1021/acs.langmuir.2c02478) (abstract)
Understanding the mechanisms of adhesive wear for heterogeneous materials through atomistic simulations, SZ Wattel and J Garcia-Suarez and JF Molinari, EXTREME MECHANICS LETTERS, 57, 101913 (2022). (DOI: 10.1016/j.eml.2022.101913) (abstract)
Nonacoustic high-frequency collective excitations in a ZrCuAl metallic glass, T Bryk and N Jakse and G Ruocco and JF Wax, PHYSICAL REVIEW B, 106, 174203 (2022). (DOI: 10.1103/PhysRevB.106.174203) (abstract)
Ultrahigh strength and negative thermal expansion and low thermal conductivity in graphyne nanosheets confirmed by machine-learning interatomic potentials, B Mortazavi and XY Zhuang, FLATCHEM, 36, 100446 (2022). (DOI: 10.1016/j.flatc.2022.100446) (abstract)
Sound attenuation in two-dimensional glasses at finite temperatures, LC Fu and LJ Wang, PHYSICAL REVIEW E, 106, 054605 (2022). (DOI: 10.1103/PhysRevE.106.054605) (abstract)
Cationic lithium polysulfides in lithium-sulfur batteries, YW Song and L Shen and N Yao and XY Li and CX Bi and Z Li and MY Zhou and XQ Zhang and X Chen and BQ Li and JQ Huang and Q Zhang, CHEM, 8, 3031-3050 (2022). (DOI: 10.1016/j.chempr.2022.07.004) (abstract)
Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height, H Gao and V Belova and F La Porta and JS Cingolani and M Andersen and M Saedi and OV Konovalov and M Jankowski and HH Heenen and IMN Groot and G Renaud and K Reuter, ADVANCED SCIENCE, 9 (2022). (DOI: 10.1002/advs.202204684) (abstract)
Molecular dynamic insight into octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and the nano-HMX decomposition mechanism, MM Zhou and GW Wei and Y Zhang and D Xiang and CC Ye, RSC ADVANCES, 12, 32508-32517 (2022). (DOI: 10.1039/d2ra05394b) (abstract)
How Dispersity from Step-Growth Polymerization Affects Polymer Dynamics from Coarse-Grained Molecular Simulations, WA Zhang and JF Douglas and FW Starr, MACROMOLECULES, 55, 9901-9907 (2022). (DOI: 10.1021/acs.macromol.2c01623) (abstract)
Mechanically derived short-range order and its impact on the multi- principal-element alloys, JB Seol and WS Ko and SS Sohn and MY Na and HJ Chang and YU Heo and JG Kim and H Sung and ZM Li and E Pereloma and HS Kim, NATURE COMMUNICATIONS, 13, 6766 (2022). (DOI: 10.1038/s41467-022-34470-8) (abstract)
Electric Resonance-Based Depressurization and Augmented Injection in Low-Permeability Reservoirs, WY Liu and B Liu and ZM Pan and YX Qu and KY Diao and Q Sun and GZ Lv and PH Zhao and DM Chen and WJ Fang, ENERGY & FUELS, 36, 14220-14229 (2022). (DOI: 10.1021/acs.energyfuels.2c03232) (abstract)
Disentangling Cation and Anion Dynamics in Li3PS4 Solid Electrolytes, FN Forrester and JA Quirk and T Famprikis and JA Dawson, CHEMISTRY OF MATERIALS (2022). (DOI: 10.1021/acs.chemmater.2c02637) (abstract)
Phase transformation path in Aluminum under ramp compression; simulation and experimental study, LJ He and D Polsin and S Zhang and GW Collins and N Abdolrahim, SCIENTIFIC REPORTS, 12, 18954 (2022). (DOI: 10.1038/s41598-022-23785-7) (abstract)
RadonPy: automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics, Y Hayashi and J Shiomi and J Morikawa and R Yoshida, NPJ COMPUTATIONAL MATERIALS, 8, 222 (2022). (DOI: 10.1038/s41524-022-00906-4) (abstract)
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles, M Barbatti and M Bondanza and R Crespo-Otero and B Demoulin and PO Dral and G Granucci and F Kossoski and H Lischka and B Mennucci and S Mukherjee and M Pederzoli and M Persico and M Pinheiro and J Pittner and F Plasser and ES Gil and L Stojanovic, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 6851-6865 (2022). (DOI: 10.1021/acs.jctc.2c00804) (abstract)
Synergistic Enhancement of Lead and Selenate Uptake at the Barite (001)-Water Interface, P Yang and N Rampal and J Weber and JN Bracco and P Fenter and AG Stack and SS Lee, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 56, 16801-16810 (2022). (DOI: 10.1021/acs.est.2c04413) (abstract)
Experimental and molecular dynamics studies on the consolidation of Hong Kong marine deposits under heating and vacuum preloading, ZJ Chen and WQ Feng and A Li and KYM Al-Zaoari and JH Yin, ACTA GEOTECHNICA (2022). (DOI: 10.1007/s11440-022-01735-x) (abstract)
Competing Effects of Cohesive Energy and Cross-Link Density on the Segmental Dynamics and Mechanical Properties of Cross-Linked Polymers, XR Zheng and YF Guo and JF Douglas and WJ Xia, MACROMOLECULES, 55, 9990-10004 (2022). (DOI: 10.1021/acs.macromol.2c01719) (abstract)
The thermodynamic origins of chiral twist in monolayer assemblies of rod-like colloids, YW Liu and JA Wood and A Giacometti and A Widmer- Cooper, NANOSCALE, 14, 16837-16844 (2022). (DOI: 10.1039/d2nr05230j) (abstract)
Challenges in Molecular Dynamics of Amorphous ZIFs Using Reactive Force Fields, N Castel and FX Coudert, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 19532-19541 (2022). (DOI: 10.1021/acs.jpcc.2c06305) (abstract)
Phonon Thermal Transport in Bi2Te3 from a Deep-Neural-Network Interatomic Potential, P Zhang and ZH Zhang and Y Liu and ZY Wang and ZH Lu and R Xiong, PHYSICAL REVIEW APPLIED, 18, 054022 (2022). (DOI: 10.1103/PhysRevApplied.18.054022) (abstract)
Flexomagnetism and vertically graded Neel temperature of antiferromagnetic Cr2O3 thin films, P Makushko and T Kosub and OV Pylypovskyi and N Hedrich and J Li and A Pashkin and S Avdoshenko and R Hubner and F Ganss and D Wolf and A Lubk and MO Liedke and M Butterling and A Wagner and K Wagner and BJ Shields and P Lehmann and I Veremchuk and J Fassbender and P Maletinsky and D Makarov, NATURE COMMUNICATIONS, 13, 6745 (2022). (DOI: 10.1038/s41467-022-34233-5) (abstract)
Pressure stabilized polymeric nitrogen in N2F and N10F compounds, SY Lin and ML Xu and J Hao and YW Li, RESULTS IN PHYSICS, 43, 106093 (2022). (DOI: 10.1016/j.rinp.2022.106093) (abstract)
Atomistic measurement and modeling of intrinsic fracture toughness of two-dimensional materials, X Zhang and H Nguyen and X Zhang and PM Ajayan and JG Wen and HD Espinosa, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2206756119 (2022). (DOI: 10.1073/pnas.2206756119) (abstract)
Plastic deformation of superionic water ices, F Matusalem and JS Rego and M de Koning, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2203397119 (2022). (DOI: 10.1073/pnas.2203397119) (abstract)
Evaluation of the Reax Force-Field for Studying the Collision of an Energetic Proton with the DNA, JC de Faria and R Paupitz and ACT van Duin and MA Bernal, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 6463-6471 (2022). (DOI: 10.1021/acs.jctc.2c00756) (abstract)
Simulations of heat transport in single-molecule junctions: Investigations of the thermal diode effect, JJ Wang and J Gong and AJH McGaughey and D Segal, JOURNAL OF CHEMICAL PHYSICS, 157, 174105 (2022). (DOI: 10.1063/5.0125714) (abstract)
Local order parameter that distinguishes crystalline and amorphous portions in polymer crystal lamellae, F Takano and M Hiratsuka and T Aoyagi and KZ Takahashi, JOURNAL OF CHEMICAL PHYSICS, 157, 174507 (2022). (DOI: 10.1063/5.0121669) (abstract)
Behaviors of water molecules in polyvinyl alcohol gel amid stretch and temperature changes: A molecular dynamics study, Y Tang and ZC Yu and LH Tam and A Zhou and D Li, MATERIALS TODAY COMMUNICATIONS, 33, 104834 (2022). (DOI: 10.1016/j.mtcomm.2022.104834) (abstract)
Bypassing backmapping: Coarse-grained electronic property distributions using heteroscedastic Gaussian processes, JC Maier and NE Jackson, JOURNAL OF CHEMICAL PHYSICS, 157, 174102 (2022). (DOI: 10.1063/5.0101038) (abstract)
Kinetic coefficient for ice-water interface from simulated non- equilibrium relaxation at coexistence, RKR Addula and B Peters, JOURNAL OF CHEMICAL PHYSICS, 157, 174502 (2022). (DOI: 10.1063/5.0124848) (abstract)
Differences in water and vapor transport through angstrom-scale pores in atomically thin membranes, PF Cheng and F Fornasiero and ML Jue and W Ko and AP Li and JC Idrobo and MSH Boutilier and PR Kidambi, NATURE COMMUNICATIONS, 13, 6709 (2022). (DOI: 10.1038/s41467-022-34172-1) (abstract)
Atomistic simulations of tensile deformation of a nanoporous high- entropy alloy, OR Deluigi and F Valencia and N Amigo and F Aquistapace and RI Gonzalez and EM Bringa, JOURNAL OF MATERIALS SCIENCE, 57, 19817-19831 (2022). (DOI: 10.1007/s10853-022-07862-w) (abstract)
Molecular dynamics simulation of H2 in amorphous polyethylene system: H2 diffusion in various PE matrices and bubbling during rapid depressurization, JW Zhao and XG Wang and QQ Yang and H Yin and B Zhao and SJ Zhang and CJ Wu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 39572-39585 (2022). (DOI: 10.1016/j.ijhydene.2022.09.124) (abstract)
Gas permeation through nanoporous single-walled carbon nanotubes: the confinement effect, Y Li and CX Cui and JW Jiang, NANOTECHNOLOGY, 33, 455704 (2022). (DOI: 10.1088/1361-6528/ac85f5) (abstract)
Designing mechanically tough graphene oxide materials using deep reinforcement learning, BW Zheng and ZY Zheng and GX Gu, NPJ COMPUTATIONAL MATERIALS, 8, 225 (2022). (DOI: 10.1038/s41524-022-00919-z) (abstract)
Pair entropy and universal viscosity scaling for molecular systems via molecular dynamics simulations, BI Nikitiuk and DI Salikova and ND Kondratyuk and VV Pisarev, JOURNAL OF MOLECULAR LIQUIDS, 368, 120714 (2022). (DOI: 10.1016/j.molliq.2022.120714) (abstract)
Factors that influence the aggregation structure of nanoparticles in nanofluids: A molecular dynamics simulation, JB Liao and S Qing and XH Zhang and XY Huang and X Wang, JOURNAL OF MOLECULAR LIQUIDS, 368, 120716 (2022). (DOI: 10.1016/j.molliq.2022.120716) (abstract)
Molecular Dynamics Simulation of the Pyrolysis and Oxidation of NEPE Propellant, ZC Wen and X Zhao and HP Li and XF Huang and F Wang and W Li and G Tang and MY Feng, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47 (2022). (DOI: 10.1002/prep.202200159) (abstract)
Controlled hydrophilization of black phosphorene: a reactive molecular dynamics simulation approach, M Foroutan and BM Bavani and A Boudaghi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 27532-27547 (2022). (DOI: 10.1039/d2cp02382b) (abstract)
A machine learning enabled hybrid optimization framework for efficient coarse-graining of a model polymer, Z Shireen and H Weeratunge and A Menzel and AW Phillips and RG Larson and K Smith-Miles and E Hajizadeh, NPJ COMPUTATIONAL MATERIALS, 8, 224 (2022). (DOI: 10.1038/s41524-022-00914-4) (abstract)
Atomic-Layer-Deposited Aluminum Oxide Thin Films Probed with X-ray Scattering and Compared to Molecular Dynamics and Density Functional Theory Models, A Pugliese and B Shyam and GM Repa and AH Nguyen and A Mehta and EBW Iii and LA Fredin and NC Strandwitz, ACS OMEGA, 7, 41033-41043 (2022). (DOI: 10.1021/acsomega.2c04402) (abstract)
Distinct migration mechanisms of stepped FCC/BCC martensitic interfaces associated with typical orientation relationships: a molecular dynamics study, ZZ Wei and X Ma and CB Ke and XP Zhang, JOURNAL OF MATERIALS SCIENCE, 57, 19857-19871 (2022). (DOI: 10.1007/s10853-022-07894-2) (abstract)
Improvement in radiation resistance of nanocrystalline Cu using grain boundary engineering: an atomistic simulation study, M Manna and S Pal, JOURNAL OF MATERIALS SCIENCE, 57, 19832-19845 (2022). (DOI: 10.1007/s10853-022-07877-3) (abstract)
Vapor Swelling of Polymer Brushes Compared to Nongrafted Films, GCR van Eck and EM Kiens and LB Veldscholte and MB Perez and S de Beer, LANGMUIR (2022). (DOI: 10.1021/acs.langmuir.2c01889) (abstract)
High-Performance Ionanofluids from Subzipped Carbon Nanotube Networks, M Dzida and S Boncel and B Jozwiak and HF Greer and M Dulski and L Scheller and A Golba and R Flamholc and G Dzido and J Dziadosz and A Kolanowska and R Jedrysiak and A Blacha and K Cwynar and E Zorebski and CES Bernardes and MJV Lourenco and CAN de Castro, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c14057) (abstract)
Twin-boundary-spacing-dependent strength in gradient nano-grained copper, Y Tian and FC Ren and F Chen, MATERIALS TODAY COMMUNICATIONS, 33, 104836 (2022). (DOI: 10.1016/j.mtcomm.2022.104836) (abstract)
Molecular dynamics simulation of cutting mechanism of polycrystalline Fe-Cr-W alloy, TW Zhou and QT Wu and JW Che and ZZ Wang and GF Zhao and H Wu and B Guo, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2022). (DOI: 10.1080/15376494.2022.2143601) (abstract)
Molecular progress of the corrosion of passivated Iron: The effects of structural strain, MM Li and SR Wu and P Wang and JR Zhang and BQ Dong and ML Ma and Z Wang and DS Hou and MH Wang, CONSTRUCTION AND BUILDING MATERIALS, 360, 129537 (2022). (DOI: 10.1016/j.conbuildmat.2022.129537) (abstract)
Pressure weakening unusual-caged dynamics of La80Al20 metallic glassforming liquid, YX Chen and S Feng and X Lu and H Kang and KL Ngai and L Wang, JOURNAL OF MOLECULAR LIQUIDS, 368, 120706 (2022). (DOI: 10.1016/j.molliq.2022.120706) (abstract)
Origin of negative thermal expansion and pressure-induced amorphization in zirconium tungstate from a machine-learning potential, R He and HY Wu and Y Lu and ZC Zhong, PHYSICAL REVIEW B, 106 (2022). (DOI: 10.1103/PhysRevB.106.174101) (abstract)
Compartmentalizing and sculpting nanovesicles by phase-separated aqueous nanodroplets, FK Sabet and A Bahrami and AH Bahrami, RSC ADVANCES, 12, 32035-32045 (2022). (DOI: 10.1039/d2ra05855c) (abstract)
A New Force Field for OH- for Computing Thermodynamic and Transport Properties of H-2 and O-2 in Aqueous NaOH and KOH Solutions, P Habibi and A Rahbari and S Blazquez and C Vega and P Dey and TJH Vlugt and OA Moultos, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 9376-9387 (2022). (DOI: 10.1021/acs.jpcb.2c06381) (abstract)
Ideal Conductor Model: An Analytical Finite-Size Correction for Nonequilibrium Molecular Dynamics Simulations of Ion Transport through Nanoporous Membranes, BA Shoemaker and TS Domingues and A Haji-Akbari, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 7142-7154 (2022). (DOI: 10.1021/acs.jctc.2c00375) (abstract)
Hydration Structure of Na plus and K plus Ions in Solution Predicted by Data-Driven Many-Body Potentials, DB Zhuang and M Riera and RH Zhou and A Deary and F Paesani, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c05674) (abstract)
Metal Affinity of Support Dictates Sintering of Gold Catalysts, JC Liu and LL Luo and H Xiao and JF Zhu and Y He and J Li, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 20601-20609 (2022). (DOI: 10.1021/jacs.2c06785) (abstract)
Ex-situ modification of lattice thermal transport through coherent and incoherent heat baths, T Ma and Y Wang, MATERIALS TODAY PHYSICS, 29, 100884 (2022). (DOI: 10.1016/j.mtphys.2022.100884) (abstract)
Phonon localization and resonance in thermal transport of pillar-based GaAs nanowires, J Chen and ZC Hou and HY Chen and ZL Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 445301 (2022). (DOI: 10.1088/1361-648X/ac8bc0) (abstract)
Oxidation of 2,6-dimethyl phenol in supercritical water: experimental and molecular dynamics simulation study, N Aghamohammadi and F Esmaeilzadeh and D Mowla and A Elhambakhsh, INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY (2022). (DOI: 10.1007/s13762-022-04540-x) (abstract)
Explicit Polarization in Coarse-Grained Simulations of Ionomer Melts, C Balzer and AL Frischknecht, MACROMOLECULES, 55, 9980-9989 (2022). (DOI: 10.1021/acs.macromol.2c01608) (abstract)
Hydration Structures on gamma-Alumina Surfaces With and Without Electrolytes Probed by Atomistic Molecular Dynamics Simulations, O Drecun and A Striolo and C Bernardini and M Sarwar, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c06491) (abstract)
Phase Stability and Transformations in CsSnI3: Is Anharmonicity Negligible?, YS Wang and JL Liu and J Wang and ZC Fan, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 19470-19479 (2022). (DOI: 10.1021/acs.jpcc.2c05775) (abstract)
Dielectric property and polarization mechanism of sodium silicate glass in GHz-THz range, K Kanehara and S Urata and S Yasuhara and T Tsurumi and T Hoshina, JAPANESE JOURNAL OF APPLIED PHYSICS, 61, SN1001 (2022). (DOI: 10.35848/1347-4065/ac7b0f) (abstract)
The relationship between contact network and energy dissipation in granular materials, A Essayah and T Shire and ZW Gao, GRANULAR MATTER, 24, 100 (2022). (DOI: 10.1007/s10035-022-01255-1) (abstract)
Use of Combined Static and Dynamic Testing to Quantify the Participation of Particles in Stress Transmission, DY Liu and C O'Sullivan and JAH Carraro, JOURNAL OF GEOTECHNICAL AND GEOENVIRONMENTAL ENGINEERING, 148, 04022100 (2022). (DOI: 10.1061/(ASCE)GT.1943-5606.0002902) (abstract)
The effects of atomic oxygen and ion irradiation degradation on multi- polymers: A combined ground-based exposure and ReaxFF-MD simulation, YF Zhang and H Yuan and WQ Yan and ZQ Zhang and SN Chen and B Liao and X Ouyang and L Chen and X Zhang, POLYMER DEGRADATION AND STABILITY, 205, 110134 (2022). (DOI: 10.1016/j.polymdegradstab.2022.110134) (abstract)
Molecular dynamics study on the effect of electric current on electrically-assisted scratching for crystal copper, Y Li and QY Zheng and ZY Zhou and C Ding and SB Ye and ZY Piao, PHYSICA SCRIPTA, 97, 115401 (2022). (DOI: 10.1088/1402-4896/ac90f8) (abstract)
Nucleation and growth of {1011} compression twin in Mg single crystals, XY Li and YF Guo and Y Mao and XZ Tang, INTERNATIONAL JOURNAL OF PLASTICITY, 158, 103437 (2022). (DOI: 10.1016/j.ijplas.2022.103437) (abstract)
Evaporation behaviors of R32/R1234ze(E) mixtures on a copper surface using molecular dynamics simulations, XX Deng and Y Liu and C Liu, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 138, 106400 (2022). (DOI: 10.1016/j.icheatmasstransfer.2022.106400) (abstract)
Computational study of the effect of different doping elements on the thermal conduction properties of graphene nanoribbons, JJ Chen, DIAMOND AND RELATED MATERIALS, 129, 109379 (2022). (DOI: 10.1016/j.diamond.2022.109379) (abstract)
Radiation damage behavior and mechanism in RAFM steel: Orientation effect, X Huang and JH Yi and J Ding and K Song and SQ Lu and H Liu and LS Wang, VACUUM, 205, 111445 (2022). (DOI: 10.1016/j.vacuum.2022.111445) (abstract)
Water Thermodynamic Behavior Under Influence of Electric Field: A Molecular Dynamics Study, M Porterfield and DA Borca-Tasciuc, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 144, 112101 (2022). (DOI: 10.1115/1.4055344) (abstract)
Effect of yttria on thermal transport and vibrational modes in yttria- stabilized hafnia, XZ Wang and JW Che and XY Liu, CERAMICS INTERNATIONAL, 48, 31705-31713 (2022). (DOI: 10.1016/j.ceramint.2022.07.092) (abstract)
Ni solute segregation and associated plastic deformation mechanisms into random FCC Ag, BCC Nb and HCP Zr polycrystals, EA Picard and F Sansoz, ACTA MATERIALIA, 240, 118367 (2022). (DOI: 10.1016/j.actamat.2022.118367) (abstract)
Machine learning-assisted exploration of thermally conductive polymers based on high-throughput molecular dynamics simulations, RM Ma and HF Zhang and JX Xu and LN Sun and Y Hayashi and R Yoshida and J Shiomi and JX Wang and TF Luo, MATERIALS TODAY PHYSICS, 28, 100850 (2022). (DOI: 10.1016/j.mtphys.2022.100850) (abstract)
Disconnection-me diate d Twin/Twin-junction migration in FCC metals, MJ Xu and KT Chen and F Cao and L Velasco and TM Kaufman and F Ye and H Hahn and J Han and DJ Srolovitz and XQ Pan, ACTA MATERIALIA, 240, 118339 (2022). (DOI: 10.1016/j.actamat.2022.118339) (abstract)
Structural rearrangements during sub- T g relaxation and nucleation in lithium disilicate glass revealed by a solid-state NMR and MD strategy, H Bradtmueller and A Gaddam and H Eckert and ED Zanotto, ACTA MATERIALIA, 240, 118318 (2022). (DOI: 10.1016/j.actamat.2022.118318) (abstract)
Water transport behaviors in a CTT-type nanotube system, K Cai and X Zhou and J Shi and QH Qin, MICROFLUIDICS AND NANOFLUIDICS, 26, 91 (2022). (DOI: 10.1007/s10404-022-02598-0) (abstract)
Predicted superconductivity and superionic state in the electride Li5N under high pressure, C Zhang and ZY Wan and TY Yang and WJ Xu and RQ Zhang, NEW JOURNAL OF PHYSICS, 24, 113012 (2022). (DOI: 10.1088/1367-2630/ac9cff) (abstract)
Atomistic assessment of structural evolution for magnesium during hypervelocity nanoprojectile penetration, P Goswami and M Gupta and S Pal, JOURNAL OF MOLECULAR MODELING, 28, 370 (2022). (DOI: 10.1007/s00894-022-05360-z) (abstract)
The Effect of Crystal Seeds on Calcium Carbonate Ion Pair Formation in Aqueous Solution: A ReaxFF Molecular Dynamics Study, ZJ Wang and Y Yang and Q Jiang and DL Hu and JW Li and Y Su and J Wang and YJ Li and WB Xing and SS Wang and JL Wang and B Zheng, CRYSTALS, 12, 1547 (2022). (DOI: 10.3390/cryst12111547) (abstract)
Adhesion of Bis-Salphen-Based Coordination Polymers to Graphene: Insights from Free Energy Perturbation Study, S Pyrlin and V Lenzi and A Silva and M Ramos and L Marques, POLYMERS, 14, 4525 (2022). (DOI: 10.3390/polym14214525) (abstract)
Simulating Polymerization by Boltzmann Inversion Force Field Approach and Dynamical Nonequilibrium Reactive Molecular Dynamics, M Monteferrante and S Succi and D Pisignano and M Lauricella, POLYMERS, 14, 4529 (2022). (DOI: 10.3390/polym14214529) (abstract)
Adsorption of hydrogen isotopes on graphene, ERC Wu and C Schneider and R Walz and J Park, NUCLEAR ENGINEERING AND TECHNOLOGY, 54, 4022-4029 (2022). (DOI: 10.1016/j.net2022.06.014) (abstract)
Dissipative Particle Dynamics Simulation of the Sensitive Anchoring Behavior of Smectic Liquid Crystals at Aqueous Phase, SW Chen and JL Zhang and HL Liu and TY Qiu and HX Tang and ZM Zhang, MOLECULES, 27, 7433 (2022). (DOI: 10.3390/molecules27217433) (abstract)
Molecular Dynamics Simulation of Nanoindentation of Nb-Zr Alloys with Different Zr Content, JZ Ren and HY Wu and L Wang and ZH Fan and YZ Qiu and L Yu and EX Shi, METALS, 12, 1820 (2022). (DOI: 10.3390/met12111820) (abstract)
Thermal Conductance of Copper-Graphene Interface: A Molecular Simulation, JR Zhu and SH Huang and ZN Xie and H Guo and H Yang, MATERIALS, 15, 7588 (2022). (DOI: 10.3390/ma15217588) (abstract)
Thermochemical Study of CH3NH3Pb(Cl1-xBrx)(3) Solid Solutions, M Mazurin and A Shelestova and D Tsvetkov and V Sereda and I Ivanov and D Malyshkin and A Zuev, MATERIALS, 15, 7675 (2022). (DOI: 10.3390/ma15217675) (abstract)
Atomic simulation of effects of Sigma 5 grain boundary on mechanical properties of Ni3Al, L Ma and SM Peng and CS Li and WY Hu, EUROPEAN PHYSICAL JOURNAL B, 95, 186 (2022). (DOI: 10.1140/epjb/s10051-022-00444-4) (abstract)
Inhibition Mechanism of EMIM-Cl to Methane Gas Hydrate by Molecular Dynamics Simulation, GZ Xin and N Xu and HW Li and FL Yin and YQ Qi and SQ Li and XY Su and Y Chen and BJ Sun, ENERGIES, 15, 7928 (2022). (DOI: 10.3390/en15217928) (abstract)
Anisotropy of two-dimensional materials under tension: A molecular dynamic study across graphene, hexagonal boron nitride and molybdenum disulphide, A Abdolazizi and S Chen and D Golberg and C Yan, FLATCHEM, 36, 100442 (2022). (DOI: 10.1016/j.flatc.2022.100442) (abstract)
Negative area-dependent nanoscale friction of annular graphene sheets, HW Zhang and JF Qu and ZJ Guo and LL Huang and QX Xie, AIP ADVANCES, 12, 115312 (2022). (DOI: 10.1063/5.0117212) (abstract)
Universal fast mode regime in wetting kinetics, SSH Zaidi and PK Jaiswal and M Priya and S Puri, PHYSICAL REVIEW E, 106, L052801 (2022). (DOI: 10.1103/PhysRevE.106.L052801) (abstract)
The Accuracy of Semi-Empirical Quantum Chemistry Methods on Soot Formation Simulation, Y Cong and Y Zhai and X Chen and H Li, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 13371 (2022). (DOI: 10.3390/ijms232113371) (abstract)
Evaluation of Machine Learning Interatomic Potentials for the Properties of Gold Nanoparticles, M Fronzi and RD Amos and R Kobayashi and N Matsumura and K Watanabe and RK Morizawa, NANOMATERIALS, 12, 3891 (2022). (DOI: 10.3390/nano12213891) (abstract)
On the Choice of Different Water Model in Molecular Dynamics Simulations of Nanopore Transport Phenomena, C Park and F Robinson and D Kim, MEMBRANES, 12, 1109 (2022). (DOI: 10.3390/membranes12111109) (abstract)
Learning physical states of bulk crystalline materials from atomic trajectories in molecular dynamics simulation, TS Liang and PP Shi and SQ Su and Z Zeng, CHINESE PHYSICS B, 31, 126402 (2022). (DOI: 10.1088/1674-1056/ac98a4) (abstract)
Ideal simple shear strengths of two HfNbTaTi-based quinary refractory multi-principal element alloys, SZ Xu and WR Jian and IJ Beyerlein, APL MATERIALS, 10, 111107 (2022). (DOI: 10.1063/5.0116898) (abstract)
Comparison of formation and evolution of radiation-induced defects in pure Ni and Ni-Co-Fe medium-entropy alloy, L Lang and HQ Deng and JY Tao and TF Yang and YP Lin and WY Hu, CHINESE PHYSICS B, 31, 126102 (2022). (DOI: 10.1088/1674-1056/ac891e) (abstract)
Molecular dynamics study of the mechanical properties and deformation behavior of graphene/metal composites, LR Safina and KA Krylova and JA Baimova, MATERIALS TODAY PHYSICS, 28, 100851 (2022). (DOI: 10.1016/j.mtphys.2022.100851) (abstract)
Influence of isotope effect on radiation resistance of monocrystalline silicon, YH Zhang and JB Lu and CQ Li and H Qu and X Zhang and Z Situ and XR Liu and YM Liu, AIP ADVANCES, 12, 115215 (2022). (DOI: 10.1063/5.0110096) (abstract)
Spall Fracture of Solid and Molten Copper: Molecular Dynamics, Mechanical Model and Strain Rate Dependence, PN Mayer and VV Pogorelko and DS Voronin and AE Mayer, METALS, 12, 1878 (2022). (DOI: 10.3390/met12111878) (abstract)
Uniaxial pulling and nano-scratching of a newly synthesized high entropy alloy, PF Fan and NK Katiyar and XW Zhou and S Goel, APL MATERIALS, 10, 111118 (2022). (DOI: 10.1063/5.0128135) (abstract)
Development of a scattering model for diatomic gas-solid surface interactions by an unsupervised machine learning approach, SM Nejad and S Nedea and A Frijns and D Smeulders, PHYSICS OF FLUIDS, 34, 117122 (2022). (DOI: 10.1063/5.0110117) (abstract)
A Multi-Scale Study on Deformation and Failure Process of Metallic Structures in Extreme Environment, ZH Li and CC Lu and AQ Shi and SH Zhao and BX Ou and N Wei, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 14437 (2022). (DOI: 10.3390/ijms232214437) (abstract)
One Dimensional Twisted Van der Waals Structures Constructed by Self- Assembling Graphene Nanoribbons on Carbon Nanotubes, K Zhou and LY Wang and RJ Wang and CY Wang and C Tang, MATERIALS, 15, 8220 (2022). (DOI: 10.3390/ma15228220) (abstract)
Molecular Dynamics Simulation of the Interfacial Shear Properties between Thermoplastic Polyurethane and Functionalized Graphene Sheet, YY Wang and GP Zou and JP Liu, POLYMERS, 14, 5032 (2022). (DOI: 10.3390/polym14225032) (abstract)
Graphene and 2D Hexagonal Boron Nitride Heterostructure for Thermal Management in Actively Tunable Manner, HB Sun and YL Jiang and RJ Hua and RH Huang and L Shi and Y Dong and SX Liang and J Ni and C Zhang and RY Dong and YR Song, NANOMATERIALS, 12, 4057 (2022). (DOI: 10.3390/nano12224057) (abstract)
Time-resolved microstructural changes in large amplitude oscillatory shear of model single and double component soft gels, GJ Donley and M Bantawa and E Del Gado, JOURNAL OF RHEOLOGY, 66, 1287-1304 (2022). (DOI: 10.1122/8.0000486) (abstract)
Misorientation-dependent transition between grain boundary migration and sliding in FCC metals, QS Huang and QK Zhao and HF Zhou and W Yang, INTERNATIONAL JOURNAL OF PLASTICITY, 159, 103466 (2022). (DOI: 10.1016/j.ijplas.2022.103466) (abstract)
Probing the atomic-scale origins of anti-friction and wear-resisting in graphene-coated high-entropy alloys, HC Xie and ZC Ma and W Zhang and HW Zhao and LQ Ren, MATERIALS & DESIGN, 223, 111178 (2022). (DOI: 10.1016/j.matdes.2022.111178) (abstract)
Protein conformation and electric attraction adsorption mechanisms on anodized magnesium alloy by molecular dynamics simulations, ZQ Zhang and HY Wang and L Wang and XB Chen and SK Guan and CG Lin and RC Zeng, JOURNAL OF MAGNESIUM AND ALLOYS, 10, 3143-3155 (2022). (DOI: 10.1016/j.jma.2021.04.005) (abstract)
Atomistic Investigation of Titanium Carbide Ti8C5 under Impact Loading, K Xia and HF Zhan and JL Shao and JQ Wang and ZQ Zheng and XJ Zhang and ZY Li, METALS, 12, 1989 (2022). (DOI: 10.3390/met12111989) (abstract)
Retainable short-range order effects on the strength and toughness of NbMoTaW refractory high-entropy alloys, WM Ji and MS Wu, INTERMETALLICS, 150, 107707 (2022). (DOI: 10.1016/j.intermet.2022.107707) (abstract)
Two-Dimensional Yukawa System: The Behavior of Defects near the Melting Region, BA Klumov, JETP LETTERS, 116, 703-707 (2022). (DOI: 10.1134/S0021364022602226) (abstract)
Effect of oxygen configurations on the mechanical properties of graphene oxide, MN Esfahani and S Shahbeigi and M Jabbari, JOURNAL OF APPLIED PHYSICS, 132, 174302 (2022). (DOI: 10.1063/5.0113425) (abstract)
Topological gelation of reconnecting polymers, A Bonato and D Marenduzzo and D Michieletto and E Orlandini, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2207728119 (2022). (DOI: 10.1073/pnas.2207728119) (abstract)
Deposition mechanism of molecular S-8 on the dolomite surface, SL Yue and L Wang and Y Wan and N Li and S Yuan and L Zhang and ML Yang, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1217, 113930 (2022). (DOI: 10.1016/j.comptc.2022.113930) (abstract)
Thermal softening-suppressed inter-granular embrittlement of polycrystalline 3C-SiC under diamond cutting, L Zhao and JG Zhang and YF Fu and JJ Zhang and A Hartmaier and T Sun, MATERIALS & DESIGN, 223, 111250 (2022). (DOI: 10.1016/j.matdes.2022.111250) (abstract)
Deposition of Horizontally Stacked Zn Crystals on Single Layer 1T-VSe2 for Dendrite-Free Zn Metal Anodes, YY Li and HL Wong and J Wang and WL Peng and YD Shen and MY Xu and Q An and JK Kim and B Yuan and WA Goddard and ZT Luo, ADVANCED ENERGY MATERIALS, 12 (2022). (DOI: 10.1002/aenm.202202983) (abstract)
Mechanism of Escape of a Single Chain from a Diblock Copolymer Micelle, SC Seeger and TP Lodge and KD Dorfman, MACROMOLECULES, 55, 10220-10228 (2022). (DOI: 10.1021/acs.macromol.2c01742) (abstract)
Local environment-mediated efficient electrocatalysis of CO2 to CO on Zn nanosheets, WY Wang and K Zhang and T Xu and YG Yao, DALTON TRANSACTIONS, 51, 17081-17088 (2022). (DOI: 10.1039/d2dt03112d) (abstract)
Structure and glide of Lomer and Lomer-Cottrell dislocations: Atomistic simulations for model concentrated alloy solid solutions, A Abu-Odeh and T Allaparti and M Asta, PHYSICAL REVIEW MATERIALS, 6, 103603 (2022). (DOI: 10.1103/PhysRevMaterials.6.103603) (abstract)
Agent-Based Modeling of Microbial Communities, K Nagarajan and CJ Ni and T Lu, ACS SYNTHETIC BIOLOGY, 11, 3564-3574 (2022). (DOI: 10.1021/acssynbio.2c00411) (abstract)
Comprehensive study on thermal decomposition mechanism and interaction of 3-Nitro-1,2,4-Triazol-5-One/Poly-3-nitromethyl-3-methylox- etane plastic bonded explosives, XF Yuan and QJ Guo and SH Zhang and RJ Gou and Y Huang, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 168, 105753 (2022). (DOI: 10.1016/j.jaap.2022.105753) (abstract)
Cluster Analysis in Liquids: A Novel Tool in TRAVIS, T Froembgen and J Blasius and V Alizadeh and A Chaumont and M Brehm and B Kirchner, JOURNAL OF CHEMICAL INFORMATION AND MODELING (2022). (DOI: 10.1021/acs.jcim.2c01244) (abstract)
Physical characteristics of fluorine-doped lithium oxide as advanced material for solid-electrolyte-interphase applications of lithium-air batteries, S Rezaee and H Araghi and H Noshad and Z Zabihi, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 1194 (2022). (DOI: 10.1140/epjp/s13360-022-03345-8) (abstract)
Investigation of the motion of fullerene-wheeled nano-machines on thermally activated curved gold substrates, MA Bakhtiari and S Seifi and M Tohidloo and A Shamloo, SCIENTIFIC REPORTS, 12, 18255 (2022). (DOI: 10.1038/s41598-022-22517-1) (abstract)
Inter-channel conversion between population-/coherence-channel dictates thermal transport in MAPbI(3) crystals, J Yang and A Jain and WL Ong, MATERIALS TODAY PHYSICS, 28, 100892 (2022). (DOI: 10.1016/j.mtphys.2022.100892) (abstract)
Role of alloying in the phonon and thermal transport of SnS-SnSe across the phase transition?, NC Ouyang and C Wang and Y Chen, MATERIALS TODAY PHYSICS, 28, 100890 (2022). (DOI: 10.1016/j.mtphys.2022.100890) (abstract)
Nanoscale Damage Production by Dynamic Tensile Rupture in alpha- Quartz, MG Guren and HA Sveinsson and A Malthe-Sorenssen and F Renard, GEOPHYSICAL RESEARCH LETTERS, 49, e2022GL100468 (2022). (DOI: 10.1029/2022GL100468) (abstract)
Molecular Dynamics Simulation Study on the Effect of Mn on the Tensile Behavior of a Ferrite/Austenite Iron Bicrystal, WT Liu and T Han and LL Wang and BY Zhu and JX Jiang and JQ Zhou, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022). (DOI: 10.1007/s11665-022-07582-x) (abstract)
Distinct impacts of polar and nematic self-propulsion on active unjamming, V Venkatesh and C Mondal and A Doostmohammadi, JOURNAL OF CHEMICAL PHYSICS, 157, 164901 (2022). (DOI: 10.1063/5.0103499) (abstract)
Verification of ideal dense matter equation of state by molecular dynamics simulation, Y Li and TW Xue and CJ Su and ZY Guo, JOURNAL OF APPLIED PHYSICS, 132, 165901 (2022). (DOI: 10.1063/5.0106738) (abstract)
Evaluation of the Reax Force-Field for Studying the Collision of an Energetic Proton with the DNA, JC de Faria and R Paupitz and ACT van Duin and MA Bernal, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc2c00756) (abstract)
Deep learning interatomic potential for Ca-O system at high pressure, FL Wu and F Zheng and WB He and XR Cao and TY Lu and ZZ Zhu and SQ Wu, PHYSICAL REVIEW MATERIALS, 6, 103802 (2022). (DOI: 10.1103/PhysRevMaterials.6.103802) (abstract)
Topological Transition in Multicyclic Chains with Structural Symmetry Inducing Stress-Overshoot Phenomena in Multicyclic/Linear Blends under Biaxial Elongational Flow, T Murashima and K Hagita and T Kawakatsu, MACROMOLECULES (2022). (DOI: 10.1021/acs.macromol.2c01579) (abstract)
Resolving the odd-even oscillation of water dissociation at rutile TiO2(110)-water interface by machine learning accelerated molecular dynamics, YB Zhuang and RH Bi and J Cheng, JOURNAL OF CHEMICAL PHYSICS, 157, 164701 (2022). (DOI: 10.1063/5.0126333) (abstract)
Distribution of the mechanical properties of Ti-Cu combinatorial thin film evaluated using nanoindentation experiments and molecular dynamics with a neural network potential, T Miyagawa and Y Sakai and K Mori and N Kato and A Yonezu and K Ishibashi, MATERIALS TODAY COMMUNICATIONS, 33, 104750 (2022). (DOI: 10.1016/j.mtcomm.2022.104750) (abstract)
Size-Dependent Nucleation in Crystal Phase Transition from Machine Learning Metadynamics, PA Santos-Florez and H Yanxon and B Kang and YS Yao and Q Zhu, PHYSICAL REVIEW LETTERS, 129, 185701 (2022). (DOI: 10.1103/PhysRevLett.129.185701) (abstract)
On cyclic plasticity of nanostructured dual-phase CoCrFeNiAl high- entropy alloy: An atomistic study, ZY Zhao and JX Liu, JOURNAL OF APPLIED PHYSICS, 132, 164307 (2022). (DOI: 10.1063/5.0111778) (abstract)
Effect of grafting density on the adsorption of end-grafted polymer chains, HK Qi and X Yang and QH Yang and MB Luo, POLYMER, 259, 125330 (2022). (DOI: 10.1016/j.polymer.2022.125330) (abstract)
Study of dielectric properties of meta-aramid fibers by molecular dynamics methods using modified OPLSAA force field, F Yin and LJ Yang and W Hou and Y Yuan and H Yu, POLYMER, 259, 125331 (2022). (DOI: 10.1016/j.polymer.2022.125331) (abstract)
Revealing Atomistic Mechanisms of Gold-Catalyzed Germanium Growth Using Molecular Dynamics Simulations, ZY Wang and JX Wu and YM Wang, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c05276) (abstract)
Diffusion Model of Lennard-Jones Fluids Based on the Radial Distribution Function, XF Ji, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c04019) (abstract)
Systematic Identification of Atom-Centered Symmetry Functions for the Development of Neural Network Potentials, MW Mudassir and SG Srinivasan and M Mynam and B Rai, JOURNAL OF PHYSICAL CHEMISTRY A (2022). (DOI: 10.1021/acs.jpca.2c04508) (abstract)
Understanding the Impact of Multi-Chain Ion Coordination in Poly(ether- Acetal) Electrolytes, S Sundararaman and DM Halat and JA Reimer and NP Balsara and D Prendergast, MACROMOLECULES (2022). (DOI: 10.1021/acs.macromol.2c01897) (abstract)
Theoretical Framework Based on Molecular Dynamics and Data Mining Analyses for the Study of Potential Energy Surfaces of Finite- Size Particles, JPA de Mendonca and FV Calderan and TC Lourenco and MG Quiles and JLF Da Silva, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 5503-5512 (2022). (DOI: 10.1021/acs.jcim.2c00957) (abstract)
Molecular dynamics simulation of the ferroelectric phase transition in GeTe: Displacive or order-disorder character, D Dangic and S Fahy and I Savic, PHYSICAL REVIEW B, 106, 134113 (2022). (DOI: 10.1103/PhysRevB.106.134113) (abstract)
Regeneration of interfacial bonding force of waste carbon fibers by light: Process demonstration and atomic level analysis, M Kim and B Goh and J Kim and KS Kim and J Choi, ISCIENCE, 25, 105367 (2022). (DOI: 10.1016/j.isci.2022.105367) (abstract)
Oscillating electric field accelerating CO2 breaking through water bridge and enhancing oil recovery in shale: Insight from molecular perspective, H Zhang and WY Liu and WH Wang and ZM Pan and B Liu and GZ Lv and PH Zhao and WJ Fang, CHEMICAL PHYSICS LETTERS, 808, 140129 (2022). (DOI: 10.1016/j.cplett.2022.140129) (abstract)
Molecular dynamics study on the contribution of anisotropic phonon transmission to thermal conductivity of silicon, C Cheng and SQ Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 435702 (2022). (DOI: 10.1088/1361-648X/ac8bc1) (abstract)
Theoretical Investigation of the Oxygen Reduction Reaction over Platinum Catalysts Supported by Multi-Edged Vertically Aligned Carbon Nanofiber for Electrocatalyst Preparation, JY Xu and A Elangovan and C Liu and J Li and B Liu, CHEMELECTROCHEM, 9, e202200811 (2022). (DOI: 10.1002/celc.202200811) (abstract)
Resonance-Induced Reduction of Interfacial Tension of Water-Methane and Improvement of Methane Solubility in Water, ZM Pan and WY Liu and LY Yu and ZY Xie and Q Sun and PH Zhao and DM Chen and WJ Fang and B Liu, LANGMUIR, 38, 13594-13601 (2022). (DOI: 10.1021/acs.langmuir.2c02392) (abstract)
Nickel-Mediated In Situ Growth Mechanism of Top-Layered Graphene in the Vicinity of Diamond Grain Boundary: A Theoretical Study, SD Chen and QS Bai and HF Wang and WM Guo and YH Dou, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04409) (abstract)
Data-Driven Machine Learning to Predict Mechanical Properties of Monolayer Transition-Metal Dichalcogenides for Applications in Flexible Electronics, P Malakar and MSH Thakur and SM Nahid and MM Islam, ACS APPLIED NANO MATERIALS, 5, 16489-16499 (2022). (DOI: 10.1021/acsanm.2c03564) (abstract)
Crack growth in zirconium single crystal under cyclic loading: A molecular dynamics simulation, YF Zhang and DW Yuan and L Ma and BW Huang and XF Li and HQ Deng and SF Xiao and WY Hu, PHYSICS LETTERS A, 455, 128506 (2022). (DOI: 10.1016/j.physleta.2022.128506) (abstract)
Towards commonality between shear banding and glass-liquid transition in metallic glasses, ZY Yang and LH Dai, PHYSICAL REVIEW MATERIALS, 6, L100602 (2022). (DOI: 10.1103/PhysRevMaterials.6.L100602) (abstract)
Understanding the size and chirality dependence of bending stiffness of single-layer MoS2 by a spring-driven method, D Li and HW Zhang and YG Zheng and HF Ye, PHYSICAL REVIEW B, 106, 144109 (2022). (DOI: 10.1103/PhysRevB.106.144109) (abstract)
Understanding the stability and structural properties of ordered nanoporous metals towards their rational synthesis, JM Ortiz-Roldan and SRG Balestra and R Bueno-Perez and S Calero and E Garcia-Perez and CRA Catlow and AR Ruiz-Salvador and S Hamad, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 478, 20220201 (2022). (DOI: 10.1098/rspa.2022.0201) (abstract)
Robust combined modeling of crystalline and amorphous silicon grain boundary conductance by machine learning, C Lortaraprasert and J Shiomi, NPJ COMPUTATIONAL MATERIALS, 8, 219 (2022). (DOI: 10.1038/s41524-022-00898-1) (abstract)
Molecular Dynamics Investigation of Giant Clustering in Small-Molecule Solutions: The Case of Aqueous PEHA, ND Afify and CA Ferreiro-Rangel and MB Sweatman, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8882-8891 (2022). (DOI: 10.1021/acs.jpcb.2c04489) (abstract)
Encapsulation of Nanoparticles into Preformed Block Copolymer Micelles Driven by Competitive Solvation: Experimental Studies and Molecular Dynamic Simulations br, L Kumar and A Horechyy and J Paturej and B Nandan and JS Klos and JU Sommer and A Fery, MACROMOLECULES, 55, 9612-9626 (2022). (DOI: 10.1021/acs.macromol.2c01388) (abstract)
Molecular Modeling and Adsorption Characterization of Micro-Mesoporous Kerogen Nanostructures, S Parashar and PI Ravikovitch and AV Neimark, ENERGY & FUELS (2022). (DOI: 10.1021/acs.energyfuels.2c02876) (abstract)
Computational Screening of Metal Organic Frameworks for Ammonia Capture from H-2/N-2/NH3 Mixtures, ZF Zhu and HO Wang and XY Wu and K Luo and JR Fan, ACS OMEGA, 7, 37640-37653 (2022). (DOI: 10.1021/acsomega.2c04517) (abstract)
How gas recovery and carbon storage capacity response to dynamic deformation of kerogen upon CO2/CH4 competitive adsorption for CCUS? Evidence from molecular dynamics, JW Li and CH Sun, INTERNATIONAL JOURNAL OF COAL GEOLOGY, 263, 104113 (2022). (DOI: 10.1016/j.coal.2022.104113) (abstract)
Effect of electric field on coalescence of an oil-in-water emulsion stabilized by surfactant: a molecular dynamics study, YD Wang and SY Li and YW Zhang and ZL Zhang and SD Yuan and DS Wang, RSC ADVANCES, 12, 30658-30669 (2022). (DOI: 10.1039/d2ra04731d) (abstract)
Molecular Rotor-Rotor Heat Diffusion at the Origin of the Enhanced Thermal Conductivity of Hybrid Perovskites at High Temperatures, A Giri and S Thakur and A Mattoni, CHEMISTRY OF MATERIALS (2022). (DOI: 10.1021/acs.chemmater.2c02124) (abstract)
Mechanistic Understanding of Sticker Aggregation in Supramolecular Polymers: Quantitative Insights from the Plateau Modulus of Triblock Copolymers, M Nebouy and J Morthomas and C Fusco and L Chazeau and S Jabbari-Farouji and GP Baeza, MACROMOLECULES (2022). (DOI: 10.1021/acs.macromol.2c01455) (abstract)
Thermal stability of nanoscale ferroelectric domains by molecular dynamics modeling, AJ Klomp and R Khachaturyan and T Wallis and K Albe and A Gruenebohm, PHYSICAL REVIEW MATERIALS, 6, 104411 (2022). (DOI: 10.1103/PhysRevMaterials.6.104411) (abstract)
Prediction of Saturation Densities and Critical Properties of n-Decane, n-Pentadecane, and n-Eicosane Using Molecular Dynamics with Different Force-Fields, IU Samad and NA Darwish and M Qasim and M Al Zarooni, ACS OMEGA, 7, 40257-40266 (2022). (DOI: 10.1021/acsomega.2c05175) (abstract)
Atomistic Insights of Ti-Based MXenes Thermal Decomposition and Transformation to Carbon-Supported Ti-O Phases for Energy Applications, K Badawy and K Liao and N Singh, ACS APPLIED NANO MATERIALS, 5, 16731-16740 (2022). (DOI: 10.1021/acsanm.2c03723) (abstract)
Adsorption of oleic acid on magnetite facets, M Creutzburg and M Konuk and S Tober and S Chung and B Arndt and H Noei and RH Meissner and A Stierle, COMMUNICATIONS CHEMISTRY, 5, 134 (2022). (DOI: 10.1038/s42004-022-00741-0) (abstract)
An improved xenon equation of state for nanobubbles in UO2, L Yang and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 572, 154089 (2022). (DOI: 10.1016/j.jnucmat.2022.154089) (abstract)
Nucleation and growth of crystals inside polyethylene nano-droplets, H Zerze, JOURNAL OF CHEMICAL PHYSICS, 157, 154901 (2022). (DOI: 10.1063/5.0105466) (abstract)
Layering and capillary waves in the structure factor of liquid surfaces, J Hernandez-Munoz and P Tarazona and E Chacon, JOURNAL OF CHEMICAL PHYSICS, 157, 154703 (2022). (DOI: 10.1063/5.0118252) (abstract)
Computational study of the effect of grain boundary and nano-porosity on xenon behavior in UO2, SM Zamzamian and Z Kowsar and A Zolfaghari, JOURNAL OF APPLIED PHYSICS, 132, 155101 (2022). (DOI: 10.1063/5.0101954) (abstract)
Probing Friction Properties of Hydrogen-Free DLC Films in a Nitrogen Environment Based on ReaxFF Molecular Dynamics, XH Zhu and YY Luo and XW Wang and YH Jiang and H Zhang and Y Peng and YH Liu, LANGMUIR, 38, 13177-13186 (2022). (DOI: 10.1021/acs.langmuir.2c01994) (abstract)
On the calculation of crystal-melt interface free energy and interface stiffness using Ni as a model system, L Liu and L Wang and LK Wu and BQ Fu and J Li and YJ Zhao and B Xu and H Wang, JOURNAL OF APPLIED PHYSICS, 132, 155104 (2022). (DOI: 10.1063/5.0108273) (abstract)
Thermal Transport through Polymer-Linked Gold Nanoparticles, XF Wei and E Harazinska and YN Zhao and Y Zhuang and R Hernandez, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c05816) (abstract)
Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti3C2 MXenes, K Ganeshan and R Khanal and MG Muraleedharan and M Hellstrom and PRC Kent and S Irle and ACT van Duin, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00771) (abstract)
Guiding the self-assembly of colloidal diamond, S Marin-Aguilar and F Camerin and M Dijkstra, JOURNAL OF CHEMICAL PHYSICS, 157, 154503 (2022). (DOI: 10.1063/5.0109377) (abstract)
Development of a digital twin of a tablet that mimics a real solid dosage form: Differences in the dissolution profile in conventional mini-USP II and a biorelevant colon model, M Schuett and K Stamatopoulos and HK Batchelor and MJH Simmons and A Alexiadis, EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES, 179, 106310 (2022). (DOI: 10.1016/j.ejps.2022.106310) (abstract)
Ultrafast Laser-Induced Formation of Hollow Gold Nanorods and Their Optical Properties, Y Gan and H Cai and C Niu, ACS OMEGA, 7, 39287-39293 (2022). (DOI: 10.1021/acsomega.2c05436) (abstract)
Raking Process for Powder Bed Fusion of Ti-6Al-4V Alloy Powder Analyzed by Discrete Element Method, M Okugawa and Y Isono and Y Koizumi and T Nakano, MATERIALS TRANSACTIONS (2022). (DOI: 10.2320/matertrans.MT- MLA2022010) (abstract)
Two-dimensional demixing within multilayered nanoemulsion films, HM Seo and S Kim and S Kwon and Y Kim and M Sung and J Yang and B Lee and J Sung and MH Kang and J Park and K Shin and WB Lee and JW Kim, SCIENCE ADVANCES, 8, eabn0597 (2022). (DOI: 10.1126/sciadv.abn0597) (abstract)
Impact tension behavior of heavy-drawn nanocrystalline CoCrNi medium entropy alloy wire, Y Qiao and FH Cao and Y Chen and HY Wang and LH Dai, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 856, 144041 (2022). (DOI: 10.1016/j.msea.2022.144041) (abstract)
Polymer solution structure and dynamics within pores of hexagonally close-packed nanoparticles, CM Heil and A Jayaraman, SOFT MATTER, 18, 8175-8187 (2022). (DOI: 10.1039/d2sm01102f) (abstract)
Quantitative evaluation of the short-range order strengthening effect on solid solution and GB strength Mg-Y alloys by ab initio calculations, H Su and GY Tian and C Zhang and S Wang and CP Xue and JS Wang and SK Guan, JOURNAL OF MATERIALS SCIENCE, 57, 19986-20001 (2022). (DOI: 10.1007/s10853-022-07823-3) (abstract)
Atomic Simulation of Effect of Stress-Relief Annealing on the Regulation of Residual Stress in Nano-cutting of gamma-TiAl Alloy, P Yao and RC Feng and H Cao and Y Liu and HY Li and CL Lei and JC Zhang and WY Jin, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022). (DOI: 10.1007/s11665-022-07548-z) (abstract)
A fluorescent multi-domain protein reveals the unfolding mechanism of Hsp70, S Tiwari and B Fauvet and S Assenza and P De Los Rios and P Goloubinoff, NATURE CHEMICAL BIOLOGY (2022). (DOI: 10.1038/s41589-022-01162-9) (abstract)
On the melting point depression, coalescence, and chemical ordering of bimetallic nanoparticles: the miscible Ni-Pt system, E Toulkeridou and J Kioseoglou and P Grammatikopoulos, NANOSCALE ADVANCES, 4, 4819-4828 (2022). (DOI: 10.1039/d2na00418f) (abstract)
Structure and Dynamics of Hydrofluorocarbon/Ionic Liquid Mixtures: An Experimental and Molecular Dynamics Study, N Wang and Y Zhang and KS Al-Barghouti and R Kore and AM Scurto and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8309-8321 (2022). (DOI: 10.1021/acs.jpcb.2c05787) (abstract)
Investigation of an oleophobic-hydrophilic polymer brush with switchable wettability for easy-to-clean coatings, AS Munch and F Simon and H Merlitz and P Uhlmann, EUROPEAN POLYMER JOURNAL, 180, 111629 (2022). (DOI: 10.1016/j.eurpolymj.2022.111629) (abstract)
Wall-wall and kink-kink interactions in ferroelastic materials, GM Lu and XD Ding and J Sun and EKH Salje, PHYSICAL REVIEW B, 106, 144105 (2022). (DOI: 10.1103/PhysRevB.106.144105) (abstract)
Impact of Loading-Dependent Intrinsic Framework Flexibility on Adsorption in UiO-66, JK Johnson and PB Shukla, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 17699-17711 (2022). (DOI: 10.1021/acs.jpcc.2c04629) (abstract)
Potential of Mean Force for Face-Face Interactions between Pairs of 2:1 Clay Mineral Platelets, HJ Zhu and AJ Whittle and RJM Pellenq, LANGMUIR, 38, 13065-13074 (2022). (DOI: 10.1021/acs.langmuir.2c01632) (abstract)
Size-dependent melting of onion-like fullerenic carbons: a molecular dynamics and machine learning study, R Fu and YH Xu and S Qiao and YS Liu and YW Lin and Y Li and ZS Zhang and JY Wu, JOURNAL OF PHYSICS- CONDENSED MATTER, 34, 425402 (2022). (DOI: 10.1088/1361-648X/ac877e) (abstract)
Tribological Design by Molecular Dynamics Simulation: Influence of the Molecular Structure on Wall Slip and Bulk Shear, S Mehrnia and PF Pelz, CHEMICAL ENGINEERING & TECHNOLOGY (2022). (DOI: 10.1002/ceat.202200448) (abstract)
Crowding-Induced Spatial Organization of Gene Expression in Cell-Sized Vesicles, G Chauhan and SE Norred and RM Dabbs and PM Caveney and JKV George and CP Collier and ML Simpson and SM Abel, ACS SYNTHETIC BIOLOGY, 11, 3733-3742 (2022). (DOI: 10.1021/acssynbio.2c00336) (abstract)
Thermally Conductive Self-Healing Nanoporous Materials Based on Hydrogen-Bonded Organic Frameworks, MA Rahman and CJ Dionne and A Giri, NANO LETTERS (2022). (DOI: 10.1021/acs.nanolett.2c03032) (abstract)
Studies of frictional sliding contact by molecular dynamics assisted continuum mechanics, M Motezaker and SP Xiao and AR Khoei and JA Zakeri, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2022). (DOI: 10.1080/15376494.2022.2137885) (abstract)
Accurate Quantum-Mechanically Derived Force-Fields through a Fragment- Based Approach: Balancing Specificity and Transferability in the Prediction of Self-Assembly in Soft Matter, LG da Silveira and PR Livotto and D Padula and JG Vilhena and G Prampolini, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 6905-6919 (2022). (DOI: 10.1021/acs.jctc.2c00747) (abstract)
Nanocar swarm movement on graphene surfaces, M Vaezi and HN Pishkenari and MR Ejtehadi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 27759-27771 (2022). (DOI: 10.1039/d2cp03856k) (abstract)
Unraveling the oxidation mechanism of an AlCoCrFeNi high-entropy alloy at 1100?C, J Lu and GL Ren and Y Chen and H Zhang and L Li and AH Huang and XZ Liu and HY Cai and X Shan and LR Luo and XC Zhang and XF Zhao, CORROSION SCIENCE, 209, 110736 (2022). (DOI: 10.1016/j.corsci.2022.110736) (abstract)
Plating of Ion-Exchange Membranes: A Molecular Dynamics Study, A Truszkowska and A Boldini and M Porfiri, ADVANCED THEORY AND SIMULATIONS, 5, 2200523 (2022). (DOI: 10.1002/adts.202200523) (abstract)
Analysis of Gas Nanoclusters in Water Using All-Atom Molecular Dynamics br, TH Yen and YL Chen, LANGMUIR (2022). (DOI: 10.1021/acs.langmuir.2c02042) (abstract)
Unconventional and Dynamically Anisotropic Thermal Conductivity in Compressed Flexible Graphene Foams, ZX Xiong and A Marconnet and XL Ruan, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c10880) (abstract)
A Coarse-Grained Interaction Model for Sodium Dominant Montmorillonite, YT Zhang and J Oestreicher and WJ Binns and S Briggs and CS Kim and LK Beland, LANGMUIR, 38, 13226-13237 (2022). (DOI: 10.1021/acs.langmuir.2c02233) (abstract)
Role of tilt grain boundaries on the structural integrity of WSe2 monolayers, N Sakib and S Paul and N Nayir and ACT van Duin and S Neshani and K Momeni, PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022). (DOI: 10.1039/d2cp03492a) (abstract)
Quinary, Senary, and Septenary High Entropy Alloy Nanoparticle Catalysts from Core@Shell Nanoparticles and the Significance of Intraparticle Heterogeneity, SLA Bueno and A Leonardi and N Kar and K Chatterjee and X Zhan and CQ Chen and ZY Wang and M Engel and V Fung and SE Skrabalak, ACS NANO, 16, 18873-18885 (2022). (DOI: 10.1021/acsnano.2c07787) (abstract)
Liquid crystal-assisted manufacturing of flexible holographic polymer nanocomposites for high-security level anticounterfeiting, GN Chen and W Wei and S Li and XP Zhou and ZA Li and HY Peng and XL Xie, MATERIALS CHEMISTRY FRONTIERS, 6, 3531-3542 (2022). (DOI: 10.1039/d2qm00744d) (abstract)
Substituent engineering of the diboron molecular architecture for a nondoped and ultrathin emitting layer, TL Wu and J Lei and CM Hsieh and YK Chen and PY Huang and PT Lai and TY Chou and WC Lin and W Chen and CH Yu and LY Hsu and HW Lin and CH Cheng, CHEMICAL SCIENCE, 13, 12996-13005 (2022). (DOI: 10.1039/d2sc04725j) (abstract)
Influence of PEG-containing cation on molecular state of water in water-Acetate based ionic liquids mixtures, D Kurchavov and U Rustambek and M Haddad and A Ottochian and G Lefevre and I Ciofini and V Lair and P Volovitch, JOURNAL OF MOLECULAR LIQUIDS, 367, 120564 (2022). (DOI: 10.1016/j.molliq.2022.120564) (abstract)
Generalised deep-learning workflow for the prediction of hydration layers over surfaces, YS Ranawat and YM Jaques and AS Foster, JOURNAL OF MOLECULAR LIQUIDS, 367, 120571 (2022). (DOI: 10.1016/j.molliq.2022.120571) (abstract)
Nanoscale insight into structural characteristics and dynamic properties of C-S-H after decalcification by reactive molecular dynamics simulations, YZ Liang, MATERIALS TODAY COMMUNICATIONS, 33, 104684 (2022). (DOI: 10.1016/j.mtcomm.2022.104684) (abstract)
Active Refrigerators Powered by Inertia, L Hecht and S Mandal and H Lowen and B Liebchen, PHYSICAL REVIEW LETTERS, 129, 178001 (2022). (DOI: 10.1103/PhysRevLett.129.178001) (abstract)
Solvent-Assisted Hopping Mechanism Enables Ultrafast of Lithium-Ion Batteries LETTER, XT Huang and RH Li and CC Sun and HK Zhang and SQ Zhang and L Lv and YQ Huang and LW Fan and LX Chen and M Noked and XL Fan, ACS ENERGY LETTERS, 7, 3947-3957 (2022). (DOI: 10.1021/acsenergylett.2c02240) (abstract)
Molecular dynamics simulations of cold welding of nanoporous amorphous alloys: effects of welding conditions and microstructures, YH Zhang and L Su and JF Xu and YQ Hu and XM Liu and SH Ding and JJ Li and R Xia, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 25462-25479 (2022). (DOI: 10.1039/d2cp03624j) (abstract)
Formation Mechanism and High Thermoelectric Performance of Cu5+3xFe1-xS4 Icosahedral Nanoparticles with Distinctive Core-Shell Structures, SK Zheng and XL Yang and H Wang and B Zhang and X Xiong and X Lu and G Han and GY Wang and XY Zhou, ADVANCED ENERGY MATERIALS, 12 (2022). (DOI: 10.1002/aenm.202202575) (abstract)
Polymeric membranes with aligned zeolite nanosheets for sustainable energy storage, YS Xia and HY Cao and F Xu and YX Chen and Y Xia and DZ Zhang and LH Dai and K Qu and C Lian and K Huang and WH Xing and WQ Jin and Z Xu, NATURE SUSTAINABILITY, 5, 1080-+ (2022). (DOI: 10.1038/s41893-022-00974-w) (abstract)
Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules, JY Choi and P Zhang and K Mehta and A Blanchard and ML Pasini, JOURNAL OF CHEMINFORMATICS, 14, 70 (2022). (DOI: 10.1186/s13321-022-00652-1) (abstract)
Mechanical and thermal properties of carbon nanotubes in carbon nanotube fibers under tension-torsion loading, MW Niu and CX Cui and R Tian and YS Zhao and LL Miao and WZ Hao and JX Li and C Sui and XD He and C Wang, RSC ADVANCES, 12, 30085-30093 (2022). (DOI: 10.1039/d2ra05360h) (abstract)
Influence of Polymer Characteristics on the Self-Assembly of Polymer- Grafted Metal-Organic Framework Particles, K Barcus and PA Lin and YL Zhou and G Arya and SM Cohen, ACS NANO, 16, 18168-18177 (2022). (DOI: 10.1021/acsnano.2c05175) (abstract)
Analysis of Structural Development and Defects during the Anisotropic Growth of Silicon, LX Li and TH Gao, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8544-8552 (2022). (DOI: 10.1021/acs.jpcb.2c04689) (abstract)
Exploring the configurational space of amorphous graphene with machine- learned atomic energies, Z El-Machachi and M Wilson and VL Deringer, CHEMICAL SCIENCE, 13, 13720-13731 (2022). (DOI: 10.1039/d2sc04326b) (abstract)
Synergistic effect of ionic liquid (IL) cation and anion inhibits negative difference effect on Mg in water- IL mixtures, D Kurchavov and U Rustambek and A Ottochian and A Seyeux and I Ciofini and P Marcus and V Lair and P Volovitch, CORROSION SCIENCE, 209, 110723 (2022). (DOI: 10.1016/j.corsci.2022.110723) (abstract)
The structure and dynamics of bottlebrushes: Simulation and experimental studies combined, W Raj and K Halagan and S Kadlubowski and P Maczugowska and K Szutkowski and JL Jung and J Pietrasik and S Jurga and A Sikorski, POLYMER, 261, 125409 (2022). (DOI: 10.1016/j.polymer.2022.125409) (abstract)
Ab initio investigations in amorphous silicon dioxide: Proposing a multi-state defect model for electron and hole capture, C Wilhelmer and D Waldhoer and M Jech and AB El-Sayed and L Cvitkovich and M Waltl and T Grasser, MICROELECTRONICS RELIABILITY, 139, 114801 (2022). (DOI: 10.1016/j.microrel.2022.114801) (abstract)
Origin of trap assisted tunnelling in ammonia annealed SiC trench MOSFETs, J Berens and MV Mistry and D Waldhor and A Shluger and G Pobegen and T Grasser, MICROELECTRONICS RELIABILITY, 139, 114789 (2022). (DOI: 10.1016/j.microrel.2022.114789) (abstract)
Revealing Phosphorus Nitrides up to the Megabar Regime: Synthesis of alpha '-P3N5, delta-P3N5 and PN2, D Laniel and F Trybel and A Neri and YQ Yin and A Aslandukov and T Fedotenko and S Khandarkhaeva and F Tasnadi and S Chariton and C Giacobbe and EL Bright and M Hanfland and V Prakapenka and W Schnick and IA Abrikosov and L Dubrovinsky and N Dubrovinskaia, CHEMISTRY-A EUROPEAN JOURNAL, 28 (2022). (DOI: 10.1002/chem.202201998) (abstract)
Effect of lattice distortion and grain size on the crack tip behaviour in Co-Cr-Cu-Fe-Ni under mode-I and mode-II loading, SK Singh and A Parashar, ENGINEERING FRACTURE MECHANICS, 274, 108809 (2022). (DOI: 10.1016/j.engfracmech.2022.108809) (abstract)
Shear-band blunting governs superior mechanical properties of shape memory metallic glass composites, L Zhang and TY Yan and D Sopu and Y Wu and BB Jiang and K Du and HF Zhang and J Eckert, ACTA MATERIALIA, 241, 118422 (2022). (DOI: 10.1016/j.actamat.2022.118422) (abstract)
Effect of vibration parameters on the material removal characteristics of high-entropy alloy in scratching, DQ Doan and TH Fang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 232, 107597 (2022). (DOI: 10.1016/j.ijmecsci.2022.107597) (abstract)
Interaction between crack and grain boundary in magnesium, ZY Xing and HD Fan and GZ Kang, ENGINEERING FRACTURE MECHANICS, 275, 108866 (2022). (DOI: 10.1016/j.engfracmech.2022.108866) (abstract)
Modeling Chemical Reactions in Alkali Carbonate-Hydroxide Electrolytes with Deep Learning Potentials, A Mondal and D Kussainova and SW Yue and AZ Panagiotopoulos, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00816) (abstract)
Formation of One-Dimensional van der Waals Heterostructures via Self- Assembly of Blue Phosphorene Nanoribbons to Carbon Nanotubes, Y Sun and K Zhou and RJ Wang and ZH Zhang and C Tang and WL Guo, ACTA MECHANICA SOLIDA SINICA, 35, 913-921 (2022). (DOI: 10.1007/s10338-022-00358-9) (abstract)
An atomistic study of deformation mechanisms in metal matrix nanocomposite materials, MS Hasan and G Berkeley and K Polifrone and WW Xu, MATERIALS TODAY COMMUNICATIONS, 33, 104658 (2022). (DOI: 10.1016/j.mtcomm.2022.104658) (abstract)
A molecular dynamics study on the lubrication performance of ionic liquids, HD Jiang and YF Yu and WW Tang and RH Zhou and WJ Shi and LC Bai, JOURNAL OF MATERIALS SCIENCE, 57, 18874-18888 (2022). (DOI: 10.1007/s10853-022-07744-1) (abstract)
Security labeling and optical information encryption enabled by laser- printed silicon Mie resonators, S Syubaev and I Gordeev and E Modin and V Terentyev and D Storozhenko and S Starikov and AA Kuchmizhak, NANOSCALE, 14, 16618-16626 (2022). (DOI: 10.1039/d2nr04179k) (abstract)
Unravelling viral dynamics through molecular dynamics simulations- A brief overview, S Borkotoky and D Dey and Z Hazarika and A Joshi and K Tripathi, BIOPHYSICAL CHEMISTRY, 291, 106908 (2022). (DOI: 10.1016/j.bpc.2022.106908) (abstract)
A random batch Ewald method for charged particles in the isothermal- isobaric ensemble, JY Liang and P Tan and L Hong and S Jin and ZL Xu and L Li, JOURNAL OF CHEMICAL PHYSICS, 157, 144102 (2022). (DOI: 10.1063/5.0107140) (abstract)
Size-dependent dissolution behavior of CaO in the CaO-SiO2-FeO slag system: A molecular dynamics study, C Gu and ZY Lyu and YP Bao, JOURNAL OF MOLECULAR LIQUIDS, 367, 120488 (2022). (DOI: 10.1016/j.molliq.2022.120488) (abstract)
Correlations for the specific heat capacity of (UxPu1-x)1-yGdyO2-z derived from molecular dynamics, COT Galvin and M Machida and H Nakamura and DA Andersson and MWD Cooper, JOURNAL OF NUCLEAR MATERIALS, 572, 154028 (2022). (DOI: 10.1016/j.jnucmat.2022.154028) (abstract)
Molecular insights on the crystalline cellulose-water interfaces via three-dimensional atomic force microscopy, A Yurtsever and PX Wang and F Priante and YM Jaques and K Miyazawa and MJ MacLachlan and AS Foster and T Fukuma, SCIENCE ADVANCES, 8, eabq0160 (2022). (DOI: 10.1126/sciadv.abq0160) (abstract)
Activated I-BAR IRSp53 clustering controls the formation of VASP-actin- based membrane protrusions, FC Tsai and JM Henderson and Z Jarin and E Kremneva and Y Senju and J Pernier and O Mikhajlov and J Manzi and K Kogan and C Le Clainche and GA Voth and P Lappalainen and P Bassereau, SCIENCE ADVANCES, 8, eabp8677 (2022). (DOI: 10.1126/sciadv.abp8677) (abstract)
A molecular dynamics study of the mechanical properties of kaolinite under uniaxial and isothermal compression at various temperatures, Y Cui and HY Wang and HY Zhao and H Yang, CLAY MINERALS, 57, 131-138 (2022). (DOI: 10.1180/clm.2022.21) (abstract)
A data-science approach to predict the heat capacity of nanoporous materials, SM Moosavi and BA Novotny and D Ongari and E Moubarak and M Asgari and O Kadioglu and C Charalambous and A Ortega-Guerrero and AH Farmahini and L Sarkisov and S Garcia and F Noe and B Smit, NATURE MATERIALS, 21, 1419-+ (2022). (DOI: 10.1038/s41563-022-01374-3) (abstract)
Molecular insight into interfacial tension modulated by mixed cationic and anionic surfactants, LX Zhou and SC Li and KX Wang and YG Yan, PETROLEUM SCIENCE AND TECHNOLOGY (2022). (DOI: 10.1080/10916466.2022.2134892) (abstract)
Elastogranular columns and beams, A Guerra and C Lautzenhiser and X Jiang and K Flanagan and D Rak and S Tibbits and DP Holmes, SOFT MATTER, 18, 8262-8270 (2022). (DOI: 10.1039/d2sm01010k) (abstract)
Modeling the Effect of Defects and Disorder in Amorphous Metal-Organic Frameworks, I Bechis and AF Sapnik and A Tarzia and EH Wolpert and MA Addicoat and DA Keen and TD Bennett and KE Jelfs, CHEMISTRY OF MATERIALS (2022). (DOI: 10.1021/acs.chemmater.2c01528) (abstract)
Molecular insights into the adsorption of chloride ions in calcium silicate hydrate gels: The synergistic effect of calcium to silicon ratio and sulfate ion, N Wang and RQ Zhao and L Zhang and XM Guan, MICROPOROUS AND MESOPOROUS MATERIALS, 345, 112248 (2022). (DOI: 10.1016/j.micromeso.2022.112248) (abstract)
Effect of crystal defects in iron on carbon diffusivity: Analytical model married to atomistics, SE Restrepo and P Andric and AT Paxton, PHYSICAL REVIEW MATERIALS, 6, L100801 (2022). (DOI: 10.1103/PhysRevMaterials.6.L100801) (abstract)
High performance of carbon nanotube elastocaloric refrigerators over a large temperature span, TNY Silva and AF Fonseca, PHYSICAL REVIEW B, 106, 165413 (2022). (DOI: 10.1103/PhysRevB.106.165413) (abstract)
Co-nonsolvency Transition in Polymer Solutions: A Simulation Study, Z Mohammadyarloo and JU Sommer, MACROMOLECULES, 55, 8975-8986 (2022). (DOI: 10.1021/acs.macromol.2c01280) (abstract)
Mechanical performance of the polymer-inorganic interfaces: Molecular mechanisms and modes of failure, SJ Wang and M Zhang and J Feng and ZP Xu, MECHANICS OF MATERIALS, 175, 104479 (2022). (DOI: 10.1016/j.mechmat.2022.104479) (abstract)
Resource utilization of waste HFC-134a refrigerant by supercritical gasification method: A reactive molecular dynamic study, W Yu and C Liu and QB Li and LY Xin and SK Wang, PROCESS SAFETY AND ENVIRONMENTAL PROTECTION, 168, 399-409 (2022). (DOI: 10.1016/j.psep.2022.09.081) (abstract)
Schwarzites and schwarzynes based load-bear resistant 3D printed hierarchical structures, EF Oliveira and RS Ambekar and DS Galvao and CS Tiwary, ADDITIVE MANUFACTURING, 60, 103180 (2022). (DOI: 10.1016/j.addma.2022.103180) (abstract)
Local nanoflow field produced by the bladed rotor in a rotation transmission nanosystem in water environments, K Cai and PW Wu and QH Qin, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 286, 116046 (2022). (DOI: 10.1016/j.mseb.2022.116046) (abstract)
Hygroscopic protic ionic liquids as electrolytes for electric double layer capacitors, L Dick and T Stettner and YX Liu and SQ Liu and B Kirchner and A Balducci, ENERGY STORAGE MATERIALS, 53, 744-753 (2022). (DOI: 10.1016/j.ensm.2022.09.025) (abstract)
Porous amorphous nitinol synthesized by argon injection: a molecular dynamics study, AA Tsygankov and BN Galimzyanov and AV Mokshin, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 414003 (2022). (DOI: 10.1088/1361-648X/ac8512) (abstract)
Non-equilibrium dynamics of bacterial colonies-growth, active fluctuations, segregation, adhesion, and invasion, K Zhou and M Hennes and B Maier and G Gompper and B Sabass, COMMUNICATIONS PHYSICS, 5, 251 (2022). (DOI: 10.1038/s42005-022-01018-7) (abstract)
Density-tunable pathway complexity in a minimalistic self-assembly model, M Becchi and R Capelli and C Perego and GM Pavan and C Micheletti, SOFT MATTER, 18, 8106-8116 (2022). (DOI: 10.1039/d2sm00968d) (abstract)
Effects of temperature on ion transport in C-A-S-H gel nanopores: insights from molecular dynamics simulations, RJ Wen and YQ Chen and T Guo and L Yuan and TF Wang and Q Yu and YM Tu and G Sas and L Elfgren, JOURNAL OF MATERIALS SCIENCE, 57, 18437-18455 (2022). (DOI: 10.1007/s10853-022-07796-3) (abstract)
Effect of Na-ion intercalation on the thermal conductivity of carbon honeycomb nanostructure, JQ Zhang and WL Liu and LB Yang and RH Zhou and W He and B Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 25537-25546 (2022). (DOI: 10.1039/d2cp03604e) (abstract)
Kinetic model description of dissipation and recovery in collagen fibrils under cyclic loading, A Suhail and A Banerjee and R Rajesh, PHYSICAL REVIEW E, 106, 044407 (2022). (DOI: 10.1103/PhysRevE.106.044407) (abstract)
Ultralow Friction and High Robustness of Monolayer Ionic Liquids, YM Lu and YL Wang and F Huo and W Chen and M Ma and WL Ding and HY He and SJ Zhang, ACS NANO (2022). (DOI: 10.1021/acsnano.2c05779) (abstract)
Cluster expansions of multicomponent ionic materials: Formalism and methodology, L Barroso-Luque and PC Zhong and JH Yang and FY Xie and TA Chen and B Ouyang and G Ceder, PHYSICAL REVIEW B, 106, 144202 (2022). (DOI: 10.1103/PhysRevB.106.144202) (abstract)
Ultrafast nano generation of acoustic waves in water via a single carbon nanotube, M Diego and M Gandolfi and A Casto and FM Bellussi and F Vialla and A Crut and S Roddaro and M Fasano and F Vallee and N Del Fatti and P Maioli and F Banfi, PHOTOACOUSTICS, 28, 100407 (2022). (DOI: 10.1016/j.pacs.2022.100407) (abstract)
Molecular dynamics study on friction of the iron-aluminum alloy, XM Li and RZ Zhang and ZB Liu and YF Pu, MATERIALS TODAY COMMUNICATIONS, 33, 104402 (2022). (DOI: 10.1016/j.mtcomm.2022.104402) (abstract)
Thermal stability and melting mechanism of diamond nanothreads: Insight from molecular dynamics simulation, M Eidani and H Akbarzadeh and E Mehrjouei and M Abbaspour and S Salemi and H Yaghoubi, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 655, 130248 (2022). (DOI: 10.1016/j.colsurfa.2022.130248) (abstract)
Computing dissipative particle dynamics interactions to render molecular structure and temperature-dependent properties of simple liquids, H Camoglu and T Urbic and G de With and G Kacar, JOURNAL OF MOLECULAR LIQUIDS, 367, 120539 (2022). (DOI: 10.1016/j.molliq.2022.120539) (abstract)
Exploring the influence of percolation on vacancy-mediated diffusion in CoCrNi multi-principal element alloys, BA Xu and SH Ma and YX Xiong and J Zhang and SS Huang and JJ Kai and SJ Zhao, MATERIALS & DESIGN, 223, 111238 (2022). (DOI: 10.1016/j.matdes.2022.111238) (abstract)
Measurement and Simulation of Mechanical and Optical Properties of Sputtered Amorphous SiC Coatings, G Favaro and M Bazzan and A Amato and F Arciprete and E Cesarini and AJ Corso and F De Matteis and TH Dao and M Granata and C Honrado-Benitez and N Gutierrez-Luna and JI Larruquert and G Lorenzin and D Lumaca and G Maggioni and M Magnozzi and MG Pelizzo and E Placidi and P Prosposito and F Puosi, PHYSICAL REVIEW APPLIED, 18, 044030 (2022). (DOI: 10.1103/PhysRevApplied.18.044030) (abstract)
Phase Behavior and Morphology of Blends Containing Associating Polymers: Insights from Liquid-State Theory and Molecular Simulations, A Kulshreshtha and A Jayaraman, MACROMOLECULES, 55, 9297-9311 (2022). (DOI: 10.1021/acs.macromol.2c01139) (abstract)
Effect of the N-Alkyl Side Chain on the Amide-Water Interactions, EO Nachaki and FM Leonik and DG Kuroda, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8290-8299 (2022). (DOI: 10.1021/acs.jpcb.2c04988) (abstract)
Machine Learning-Guided Discovery of Ternary Compounds Containing La, P, and Group 14 Elements, HJ Sun and C Zhang and WY Xia and L Tang and RH Wang and G Akopov and NW Hewage and KM Ho and K Kovnir and CZ Wang, INORGANIC CHEMISTRY, 61, 16699-16706 (2022). (DOI: 10.1021/acs.inorgchem.2c02431) (abstract)
Self-Assembly of a Graphene Oxide Liquid Crystal for Water Treatment, XL Lu and JC Shao and HZ Chi and W Zhang and HY Qin, ACS APPLIED MATERIALS & INTERFACES, 14, 47549-47559 (2022). (DOI: 10.1021/acsami.2c11290) (abstract)
Computational study of effect of radiation induced crosslinking on the properties of flattened carbon nanotubes, PS Gaikwad and M Kowalik and A van Duin and GM Odegard, RSC ADVANCES, 12, 28945-28953 (2022). (DOI: 10.1039/d2ra05550c) (abstract)
Ionic Dynamics of the Charge Carrier in Layered Solid Materials for Mg Rechargeable Batteries, CH Wang and T Mueller and RS Assary, CHEMISTRY OF MATERIALS, 34, 8769-8776 (2022). (DOI: 10.1021/acs.chemmater.2c019548769Chem) (abstract)
Molecular Dynamics Simulations on the Flow Behavior of 5CB Liquid Crystal Sandwiched Between Iron Walls, H Chen and QL Sun and GC Xiao and ZQ Chen and MD Yi and JJ Zhang and CH Xu, ADVANCED THEORY AND SIMULATIONS, 5 (2022). (DOI: 10.1002/adts.202200346) (abstract)
Direct strain correlations at the single-atom level in three- dimensional core-shell interface structures, H Jo and DH Wi and T Lee and Y Kwon and C Jeong and J Lee and H Baik and AJ Pattison and W Theis and C Ophus and P Ercius and YL Lee and S Ryu and SW Han and Y Yang, NATURE COMMUNICATIONS, 13, 5957 (2022). (DOI: 10.1038/s41467-022-33236-6) (abstract)
Accurate Modeling of Bromide and Iodide Hydration with Data- Driven Many-Body Potentials, A Caruso and XY Zhu and JL Fulton and F Paesani, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8266-8278 (2022). (DOI: 10.1021/acs.jpcb.2c04698) (abstract)
Optimal experiment design for element specific atom counting using multiple annular dark field scanning transmission electron microscopy detectors, DG Senturk and A De Backer and T Friedrich and S Van Aert, ULTRAMICROSCOPY, 242, 113626 (2022). (DOI: 10.1016/j.ultramic.2022.113626) (abstract)
Low-energy moire phonons in twisted bilayer van der Waals heterostructures, JZ Lu and ZY Zhu and M Angeli and DT Larson and E Kaxiras, PHYSICAL REVIEW B, 106, 144305 (2022). (DOI: 10.1103/PhysRevB.106.144305) (abstract)
Influences of grain size, temperature, and strain rate on mechanical properties of Al0.3CoCrFeNi high-entropy alloys, TN Vu and VT Pham and TH Fang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 858, 144158 (2022). (DOI: 10.1016/j.msea.2022.144158) (abstract)
Enhanced vapor sorption in block and random copolymer brushes, I Glisic and GCR van Eck and LA Smook and S de Beer, SOFT MATTER, 18, 8398-8405 (2022). (DOI: 10.1039/d2sm00868h) (abstract)
SEI formation mechanisms and Li plus dissolution in lithium metal anodes: Impact of the electrolyte composition and the electrolyte-to- anode ratio, SP Beltran and PB Balbuena, JOURNAL OF POWER SOURCES, 551, 232203 (2022). (DOI: 10.1016/j.jpowsour.2022.232203) (abstract)
Revealing the influence of porosity and temperature on transport properties of nanobubble solution with molecular dynamics simulations, SN Hong and JH Ri and SY Mun and CJ Yu, JOURNAL OF MOLECULAR LIQUIDS, 367, 120518 (2022). (DOI: 10.1016/j.molliq.2022.120518) (abstract)
Adsorption of ammonium ions onto the external surface of smectite: Effects of layer charge, concentration, anion and comparison with interlayer adsorption, CL Peng and GS Wang and X Zhu and L Qin and XS Shao, APPLIED CLAY SCIENCE, 230, 106716 (2022). (DOI: 10.1016/j.clay.2022.106716) (abstract)
Multiscale rheology model for entangled Nylon 6 melts, HY Liang and K Yoshimoto and M Kitabata and U Yamamoto and JJ de Pablo, JOURNAL OF POLYMER SCIENCE, 60, 3071-3084 (2022). (DOI: 10.1002/pol.20220434) (abstract)
Atomistic characterization of the SiO2 high-density liquid/low-density liquid interface, X Zhang and BB Laird and HT Liang and WL Lu and ZY Yu and XM Ma and Y Cheng and Y Yang, JOURNAL OF CHEMICAL PHYSICS, 157, 134703 (2022). (DOI: 10.1063/5.0107674) (abstract)
Molecular dynamics simulation of spallation of metallic glasses under ultra-high strain rates, JC Rong and PZ Zhu and YM Xu, MATERIALS TODAY COMMUNICATIONS, 33, 104597 (2022). (DOI: 10.1016/j.mtcomm.2022.104597) (abstract)
Consistent and Transferable Force Fields for Statistical Copolymer Systems at the Mesoscale, RLN Mbitou and F Goujon and A Dequidt and B Latour and J Tchoufag and R Blaak and N Martzel and C Emeriau-Viard and J Devemy and S Garruchet and E Munch and P Hauret and P Malfreyt, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00945) (abstract)
Molecular dynamics study of sucrose aqueous solutions: From solution structure to transport coefficients, VI Deshchenya and ND Kondratyuk and AV Lankin and GE Norman, JOURNAL OF MOLECULAR LIQUIDS, 367, 120456 (2022). (DOI: 10.1016/j.molliq.2022.120456) (abstract)
Molecular dynamics simulations to understand the mechanical behavior of functional gradient nano-gyroid structures, R Dai and DW Li and WH Liao and HF Sun and YL Tang and Q Nian, JOURNAL OF APPLIED PHYSICS, 132, 135109 (2022). (DOI: 10.1063/5.0102297) (abstract)
Ni-Doped Ti3CNTx-Coated Nanoporous Covalent Organic Frameworks to Accelerate Hydrogen Diffusion for Enhanced Hydrogen Evolution, H Zong and SJ Gong and K Yu and ZQ Zhu, ACS APPLIED NANO MATERIALS, 5, 15042-15052 (2022). (DOI: 10.1021/acsanm.2c03218) (abstract)
Origin of the herringbone reconstruction of Au(111) surface at the atomic scale, P Li and F Ding, SCIENCE ADVANCES, 8, eabq2900 (2022). (DOI: 10.1126/sciadv.abq2900) (abstract)
Hybridization and deconfinement in colloidal quantum dot molecules, L Verbitsky and D Jasrasaria and U Banin and E Rabani, JOURNAL OF CHEMICAL PHYSICS, 157, 134502 (2022). (DOI: 10.1063/5.0112443) (abstract)
Tailoring small-scale plasticity of nanotwined-copper micropillars via microstructures, SH Yan and Z Zhong and QH Qin, JOURNAL OF APPLIED PHYSICS, 132, 135102 (2022). (DOI: 10.1063/5.0107552) (abstract)
Computing contact angles for oil-water-rock systems via thermodynamic integration, R Patel and RKR Addula and M Shaik and SN Punnathanam, JOURNAL OF CHEMICAL PHYSICS, 157, 134705 (2022). (DOI: 10.1063/5.0101013) (abstract)
Alternating one-phase and two-phase crystallization mechanisms in octahedral patchy colloids, A Garaizar and T Higginbotham and I Sanchez-Burgos and AR Tejedor and E Sanz and JR Espinosa, JOURNAL OF CHEMICAL PHYSICS, 157, 134501 (2022). (DOI: 10.1063/5.0101529) (abstract)
Non-Stoichiometric NiFeMo Solid Solutions; Tuning the Hydrogen Adsorption Energy via Molybdenum Incorporation, M Rafei and XY Wu and AP Garcia and VM la Hera and T Wagberg and E Gracia-Espino, ADVANCED MATERIALS INTERFACES, 9 (2022). (DOI: 10.1002/admi.202201214) (abstract)
Preparation of WS2 with Varying Thickness and Its Enhanced Anti-wear Property in Resin-Based Carbon Composites, GM Ren and CJ Tu and YL Liu and P Gong and HY Yang and YX Chen and YX Xu and JY Tian, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022). (DOI: 10.1007/s11665-022-07372-5) (abstract)
Molecular dynamics simulations of LiCl ion pairs in high temperature aqueous solutions by deep learning potential, W Zhang and L Zhou and B Yang and TG Yan, JOURNAL OF MOLECULAR LIQUIDS, 367, 120500 (2022). (DOI: 10.1016/j.molliq.2022.120500) (abstract)
Thermophysical property prediction of biodiesel mixtures at extreme conditions using molecular dynamics simulation, C Chen and D Mira and ZH Xing and X Jiang, JOURNAL OF MOLECULAR LIQUIDS, 367, 120423 (2022). (DOI: 10.1016/j.molliq.2022.120423) (abstract)
Microstructures of hydrophobic ionic liquids via tuning water networks: Theoretical and experimental investigations, Y Wu and XH Tao and Y Shi and FX He and X Liu and XX Ma, JOURNAL OF MOLECULAR LIQUIDS, 367, 120483 (2022). (DOI: 10.1016/j.molliq.2022.120483) (abstract)
Mechanism Analysis of Heavy Oil Viscosity Reduction by Ultrasound and Viscosity Reducers Based on Molecular Dynamics Simulation, SQ Zhang and Q Li and QT Xie and HW Zhu and WW Xu and ZZ Liu, ACS OMEGA, 7, 36137-36149 (2022). (DOI: 10.1021/acsomega.2c02198) (abstract)
Effects of interlayer bias voltage on the mechanical properties of tetrahedral amorphous carbon films, KL Wang and H Zhou and KF Zhang and BH Gui and XG Feng and SZ Cao and YS Zhang and BW Teng, VACUUM, 206, 111555 (2022). (DOI: 10.1016/j.vacuum.2022.111555) (abstract)
Phonon Transport in GaAs and InAs Twinning Superlattices, K Lopez- Guell and N Forrer and X Cartoixa and I Zardo and R Rurali, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 16851-16858 (2022). (DOI: 10.1021/acs.jpcc.2c0485916851) (abstract)
Freezing in two-length-scale systems: complexity, universality and prediction, RE Ryltsev and NM Chtchelkatchev, JOURNAL OF PHYSICS- CONDENSED MATTER, 34, 404002 (2022). (DOI: 10.1088/1361-648X/ac838c) (abstract)
Surrogate molecular dynamics simulation model for dielectric constants with ensemble neural networks, T Gao and CJ Shock and MJ Stevens and AL Frischknecht and I Nakamura, MRS COMMUNICATIONS, 12, 966-974 (2022). (DOI: 10.1557/s43579-022-00283-5) (abstract)
Molecular Dynamics Study on the Demulsification Mechanism of Water-In- Oil Emulsion with SDS Surfactant under a DC Electric Field, SY Li and SD Yuan and YW Zhang and HY Guo and S Liu and DS Wang and YD Wang, LANGMUIR, 38, 12717-12730 (2022). (DOI: 10.1021/acs.langmuir.2c02364) (abstract)
Revealing the thermal decomposition mechanism of RDX crystals by a neural network potential, QZ Chu and XY Chang and K Ma and XL Fu and DP Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 25885-25894 (2022). (DOI: 10.1039/d2cp03511a) (abstract)
Thermal conductivity of Al2O3 irradiated with swift heavy ions, RA Rymzhanov and A Akzhunussov and AE Volkov and AD Ibrayeva and VA Skuratov, NUCLEAR MATERIALS AND ENERGY, 33, 101267 (2022). (DOI: 10.1016/j.nme.2022.101267) (abstract)
Defining the pressures of a fluid in a nanoporous, heterogeneous medium, O Galteland and MT Rauter and KK Varughese and D Bedeaux and S Kjelstrup, FRONTIERS IN PHYSICS, 10, 866577 (2022). (DOI: 10.3389/fphy.2022.866577) (abstract)
Molecular dynamics simulation on surface modification of quantum scaled CuO nano-clusters to support their experimental studies, A Loya and JL Stair and F Uddin and GG Ren, SCIENTIFIC REPORTS, 12, 16657 (2022). (DOI: 10.1038/s41598-022-16751-w) (abstract)
Phase diagram prediction and high pressure melting characteristics of GaN, ZS Lei and XW Sun and ZJ Liu and T Song and JH Tian, ACTA PHYSICA SINICA, 71, 198102 (2022). (DOI: 10.7498/aps.71.20220510) (abstract)
Mechanical performance analysis of nanocrystalline CoNiCrFeMn high entropy alloy: atomic simulation method, JJ Chen and XL Qiu and K Li and D Zhou and JJ Yuan, ACTA PHYSICA SINICA, 71, 199601 (2022). (DOI: 10.7498/aps.71.20220733) (abstract)
The interfacial thermal conductance spectrum in nonequilibrium molecular dynamics simulations considering anharmonicity, asymmetry and quantum effects, YX Xu and LN Yang and YG Zhou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 24503-24513 (2022). (DOI: 10.1039/d2cp03081k) (abstract)
Antibonding induced anharmonicity leading to ultralow lattice thermal conductivity and extraordinary thermoelectric performance in CsK2X (X = Sb, Bi), KP Yuan and XL Zhang and Z Chang and DW Tang and M Hu, JOURNAL OF MATERIALS CHEMISTRY C, 10, 15822-15832 (2022). (DOI: 10.1039/d2tc03356a) (abstract)
M-Chem: a modular software package for molecular simulation that spans scientific domains, J Witek and JP Heindel and XY Guan and I Leven and HX Hao and P Naullage and A LaCour and S Sami and MFSJ Menger and DV Cofer-Shabica and E Berquist and S Faraji and E Epifanovsky and T Head- Gordon, MOLECULAR PHYSICS (2022). (DOI: 10.1080/00268976.2022.2129500) (abstract)
Quantifying the dynamic spreading of a molten sand droplet using multiphase mesoscopic simulations, RB Koneru and A Flatau and Z Li and L Bravo and M Murugan and A Ghoshal and GE Karniadakis, PHYSICAL REVIEW FLUIDS, 7, 103602 (2022). (DOI: 10.1103/PhysRevFluids.7.103602) (abstract)
Mobility of Dissolved Gases in Smectites under Saturated Conditions: Effects of Pore Size, Gas Types, Temperature, and Surface Interaction, JP Owusu and K Karalis and NI Prasianakis and SV Churakov, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 17441-17455 (2022). (DOI: 10.1021/acs.jpcc.2c05678) (abstract)
Modeling the Solvation and Acidity of Carboxylic Acids Using an Ab Initio Neural Network Potential, A Selloni and AS Raman, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 7283-7290 (2022). (DOI: 10.1021/acs.jpca.2c06252) (abstract)
Tuning thermal and electrical properties of MXenes via dehydration, LT Yu and DZ Huang and XZ Wang and W Yu and YA Yue, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 25969-25978 (2022). (DOI: 10.1039/d2cp03619c) (abstract)
Shock melting of lamellae-forming block copolymers, L Ortellado and DA Vega and LR Gomez, PHYSICAL REVIEW E, 106, 044502 (2022). (DOI: 10.1103/PhysRevE.106.044502) (abstract)
Number-resolved detection of dark ions in Coulomb crystals, F Schmid and J Weitenberg and J Moreno and TW Haensch and T Udem and A Ozawa, PHYSICAL REVIEW A, 106, L041101 (2022). (DOI: 10.1103/PhysRevA.106.L041101) (abstract)
Atomistic Simulations of the Elastic Compression of Platinum Nanoparticles, IMP Espinosa and TDB Jacobs and A Martini, NANOSCALE RESEARCH LETTERS, 17, 96 (2022). (DOI: 10.1186/s11671-022-03734-z) (abstract)
Experiments-Guided Modeling of MCM-41: Impact of Pore Symmetry on Gas Adsorption, P Carta and C Cara and C Cannas and MA Scorciapino, ADVANCED MATERIALS INTERFACES, 9 (2022). (DOI: 10.1002/admi.202201591) (abstract)
Magnesium Doping Enhances Thermal Conductivity of Polymerized Fullerene Crystals, CJ Dionne and A Giri, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 17406-17414 (2022). (DOI: 10.1021/acs.jpcc.2c05503) (abstract)
Modeling Oxygen Tricluster Formation in Calcium Aluminosilicate Supercooled Liquids and Glasses, SR Astle and RS Welch and CJ Wilkinson and ML Bodker and KA Kirchner and MM Smedskjaer and JC Mauro, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8039-8047 (2022). (DOI: 10.1021/acs.jpcb.2c03949) (abstract)
Limiting velocities and transonic dislocations in Mg, K Dang and DN Blaschke and S Fensin and DJ Luscher, COMPUTATIONAL MATERIALS SCIENCE, 215, 111786 (2022). (DOI: 10.1016/j.commatsci.2022.111786) (abstract)
Interlayer coupling-induced controllable negative differential thermal resistance in graphene/h-BN van der Waals heterostructure, XK Chen and JL Tan and M Pang and ZX Xie and WX Zhou and J Liu, APPLIED PHYSICS LETTERS, 121, 142203 (2022). (DOI: 10.1063/5.0103901) (abstract)
Corrugation-driven symmetry breaking in magic-angle twisted bilayer graphene, T Rakib and P Pochet and E Ertekin and HT Johnson, COMMUNICATIONS PHYSICS, 5, 242 (2022). (DOI: 10.1038/s42005-022-01013-y) (abstract)
Temperature and vibration-assisted effects in nanoimprint gold: An atomistic study, V Nguyen and TH Fang, MATERIALS CHEMISTRY AND PHYSICS, 292, 126832 (2022). (DOI: 10.1016/j.matchemphys.2022.126832) (abstract)
Revealing the synergistic effect of invisible helium clusters in helium irradiation hardening in tungsten, QY Ren and YH Li and N Gao and WZ Han and YZ Niu and HX Xie and Y Zhang and F Gao and GH Lu and HB Zhou, SCRIPTA MATERIALIA, 219, 114850 (2022). (DOI: 10.1016/j.scriptamat.2022.114850) (abstract)
Enhancing thermal transport in multilayer structures: A molecular dynamics study on Lennard-Jones solids, CQ Yu and YL Ouyang and J Chen, FRONTIERS OF PHYSICS, 17, 53507 (2022). (DOI: 10.1007/s11467-022-1170-5) (abstract)
Effect of sorption-induced deformation on methane flow in kerogen slit pores, J Wu and PY Huang and F Maggi and LM Shen, FUEL, 325, 124886 (2022). (DOI: 10.1016/j.fuel.2022.124886) (abstract)
Diffusion of fluids confined in carbonate minerals: A molecular dynamics simulation study for carbon dioxide and methane-ethane mixture within calcite, MBM Spera and FN Braga and RAC Bartolomeu and IG Economou and LFM Franco, FUEL, 325, 124800 (2022). (DOI: 10.1016/j.fuel.2022.124800) (abstract)
CellListMap.jl: Efficient and customizable cell list implementation for calculation of pairwise particle properties within a cutoff, L Martinez, COMPUTER PHYSICS COMMUNICATIONS, 279, 108452 (2022). (DOI: 10.1016/j.cpc.2022.108452) (abstract)
Effect of biofriendly amino acids on methane hydrate decomposition: Insights from molecular dynamics simulations, JW Zhu and X Li and ZL Liu and XL Sun and L Zhao and YY Shi and GG Zhou and ZH Rui and GW Lu, FUEL, 325, 124919 (2022). (DOI: 10.1016/j.fuel.2022.124919) (abstract)
Molecular dynamics modeling of hydraulic conductivity of soil considering variable viscosity and adsorbed water, SQ Zhang and HF Pei and M Plotze and HC Ying, APPLIED CLAY SCIENCE, 228, 106598 (2022). (DOI: 10.1016/j.clay.2022.106598) (abstract)
Effect of water content and structural anisotropy on tensile mechanical properties of montmorillonite using molecular dynamics, PC Wei and YY Zheng and Y Xiong and SB Zhou and K Al-Zaoari and A Zaoui, APPLIED CLAY SCIENCE, 228, 106622 (2022). (DOI: 10.1016/j.clay.2022.106622) (abstract)
Machine learning potentials of kaolinite based on the potential energy surfaces of GGA and meta-GGA density functional theory, K Kobayashi and A Yamaguchi and M Okumura, APPLIED CLAY SCIENCE, 228, 106596 (2022). (DOI: 10.1016/j.clay.2022.106596) (abstract)
Atomic level simulations of the phase stability and stacking fault energy of FeCoCrMnSi high entropy alloy, R Salloom and MI Baskes and SG Srinivasan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 075002 (2022). (DOI: 10.1088/1361-651X/ac860d) (abstract)
Electronic structure of lattice relaxed alternating twist tNG- multilayer graphene: from few layers to bulk AT-graphite, N Leconte and Y Park and J An and A Samudrala and J Jung, 2D MATERIALS, 9, 044002 (2022). (DOI: 10.1088/2053-1583/ac8a00) (abstract)
Molecular dynamics simulation and thermodynamics calculation on surface segregation in Ni-Cu nano-films under stress, SY Lian and JY Wang and HC Swart and JJ Terblans, PHYSICA SCRIPTA, 97, 105702 (2022). (DOI: 10.1088/1402-4896/ac8b43) (abstract)
Correlation between cyclic topology and shape memory properties of an amine-based thermoset shape memory polymer: a coarse-grained molecular dynamics study, P Nourian and CD Wick and GQ Li and AJ Peters, SMART MATERIALS AND STRUCTURES, 31, 105014 (2022). (DOI: 10.1088/1361-665X/ac8bb5) (abstract)
Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study, M Sharifi and E Heidaryan, JOURNAL OF MOLECULAR MODELING, 28, 298 (2022). (DOI: 10.1007/s00894-022-05306-5) (abstract)
Drilling accurate nanopores for biosensors by energetic multi-wall carbon nanotubes: a molecular dynamics investigation, CS Li and ZL Wang and L Ma, JOURNAL OF MOLECULAR MODELING, 28, 304 (2022). (DOI: 10.1007/s00894-022-05276-8) (abstract)
Evaluation of the mechanical properties and interfacial thermal resistance of hybrid BC6N-BC2N, AE Senturk, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 867 (2022). (DOI: 10.1007/s00339-022-06014-w) (abstract)
Nanoindentation characteristics of nanocrystalline B2 CuZr shape memory alloy via large-scale atomistic simulation, YH Zhang and JF Xu and YQ Hu and JJ Li and SH Ding and R Xia, JOURNAL OF MOLECULAR MODELING, 28, 317 (2022). (DOI: 10.1007/s00894-022-05320-7) (abstract)
Investigation of the deformation behavior and mechanical characteristics of polycrystalline chromium-nickel alloys using molecular dynamics, TX Bui and TH Fang and CI Lee, JOURNAL OF MOLECULAR MODELING, 28, 328 (2022). (DOI: 10.1007/s00894-022-05321-6) (abstract)
Role of planar faults in martensite formation in nano-polycrystalline iron by molecular dynamics simulation, S Karewar and J Hidalgo and J Sietsma and MJ Santofimia, JOURNAL OF MATERIALS SCIENCE, 57, 17678-17699 (2022). (DOI: 10.1007/s10853-022-07668-w) (abstract)
Liquid viscosity oriented parameterization of the Mie potential for reliable predictions of normal alkanes and alkylbenzenes, DJ Carlson and NF Giles and WV Wilding and TA IV Knotts, FLUID PHASE EQUILIBRIA, 561, 113522 (2022). (DOI: 10.1016/j.fluid.2022.113522) (abstract)
Modeling Solution Drying by Moving a Liquid-Vapor Interface: Method and Applications, YF Tang and JE McLaughlan and GS Grest and SF Cheng, POLYMERS, 14, 3996 (2022). (DOI: 10.3390/polym14193996) (abstract)
Atomic simulations of nanoscale friction behavior in polycrystalline alloy 690, AL Zhou and ZW Bai and HY Hou and YL Han and JN Mei, MATERIALS RESEARCH EXPRESS, 9, 106512 (2022). (DOI: 10.1088/2053-1591/ac95fb) (abstract)
Structural and Electronic Effects at the Interface between Transition Metal Dichalcogenide Monolayers (MoS2, WSe2, and Their Lateral Heterojunctions) and Liquid Water, Z Cao and M Harb and SM Kozlov and L Cavallo, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 11926 (2022). (DOI: 10.3390/ijms231911926) (abstract)
Effects of Atomic Ratio on the Mechanical Properties of Amorphous Silicon Carbon Nitride, CY Ji and XT Cai and Z Zhou and B Gao and S Liu, MATERIALS, 15, 6865 (2022). (DOI: 10.3390/ma15196865) (abstract)
Influence of Associated Cations on the Transport and Adsorption of Chloride Ions in the Nano-channel of Calcium Aluminosilicate Hydrate Gel: A Molecular Dynamics Study, J Yang and GZ Zhang and QJ Ding and AG Wang and DS Hou, JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, 37, 963-976 (2022). (DOI: 10.1007/s11595-022-2619-7) (abstract)
Molecular dynamics simulations of TC4 titanium alloy with mechanical property calculations after various heat treatments, K Ma and SZ Ren and HY Sun and X Ma, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 25367-25372 (2022). (DOI: 10.1039/d2cp03739d) (abstract)
Tensile and Viscoelastic Behavior in Nacre-Inspired Nanocomposites: A Coarse-Grained Molecular Dynamics Study, PP Singh and R Ranganathan, NANOMATERIALS, 12, 3333 (2022). (DOI: 10.3390/nano12193333) (abstract)
Collective diffusion in a two-dimensional liquid composed of Janus particles, T Huang and CH Zeng and Y Chen, COMMUNICATIONS IN THEORETICAL PHYSICS, 74, 105602 (2022). (DOI: 10.1088/1572-9494/ac8f3f) (abstract)
Structure and Surface Relaxation of CeO2 Nanoparticles Unveiled by Combining Real and Reciprocal Space Total Scattering Analysis, M Scavini and F Bertolotti and J Mlloja and F Umbri and A Bosc and S Cappelli and S Checchia and C Oliva and P Fumagalli and D Ceresoli and M Longhi and A Guagliardi and M Coduri, NANOMATERIALS, 12, 3385 (2022). (DOI: 10.3390/nano12193385) (abstract)
Electrolyte adsorption in graphene and hexagonal boron nitride nanochannels, N Anousheh and A Shamloo and S Jalili and JA Tuszynski, JOURNAL OF MOLECULAR LIQUIDS, 367, 120474 (2022). (DOI: 10.1016/j.molliq.2022.120474) (abstract)
Investigating the strength of Ti/TiB interfaces at multiple scales using density functional theory, molecular dynamics, and cohesive zone modeling, S Attarian and SP Xiao, CERAMICS INTERNATIONAL, 48, 33185-33199 (2022). (DOI: 10.1016/j.ceramint.2022.07.259) (abstract)
Stability and formation process of hydrogen-bonded organic porous thin films: A molecular dynamics study, K Matsui and H Watanabe and TK Shimizu, AIP ADVANCES, 12, 105109 (2022). (DOI: 10.1063/5.0106036) (abstract)
The role of mechanical loading in bcc-hcp phase transition: tension- compression asymmetry and twin formation, AH Zahiri and E Vitral and J Ombogo and M Lotfpour and L Cao, ACTA MATERIALIA, 241, 118377 (2022). (DOI: 10.1016/j.actamat.2022.118377) (abstract)
Mechanical properties of phenine nanotubes, B Faria and N Silvestre, EXTREME MECHANICS LETTERS, 56, 101893 (2022). (DOI: 10.1016/j.eml.2022.101893) (abstract)
Equation of state of tungsten-doped carbon based on QEOS model for laser fusion, P Wang and Q Ye and XX Duan and WM Yang and C Zhang and H Zhang and L Sun and H Liu and F Wang and ZB Wang, AIP ADVANCES, 12, 105204 (2022). (DOI: 10.1063/5.0113464) (abstract)
Effect of surface modifier and solvent on the affinity between the surface-modified solid and organic solvent: A molecular dynamics study, T Saito and R Takebayashi and M Kubo and T Tsukada and E Shoji and G Kikugawa and D Surblys, AIP ADVANCES, 12, 105206 (2022). (DOI: 10.1063/5.0119681) (abstract)
Composition Engineering on the Local Structure and Viscosity of the CaO-SiO2-Al2O3-P2O5-FeO Slag by Machine Learning Methods, ZY Lyu and C Gu and ZY Lyu and YP Bao, CRYSTALS, 12, 1338 (2022). (DOI: 10.3390/cryst12101338) (abstract)
Electronic, Optical, Mechanical and Li-Ion Storage Properties of Novel Benzotrithiophene-Based Graphdiyne Monolayers Explored by First Principles and Machine Learning, B Mortazavi and F Shojaei and M Shahrokhi and T Rabczuk and AV Shapeev and XY Zhuang, BATTERIES-BASEL, 8, 194 (2022). (DOI: 10.3390/batteries8100194) (abstract)
Supersonic Motion of Atoms in an Octahedral Channel of fcc Copper, AM Bayazitov and DV Bachurin and YV Bebikhov and EA Korznikova and SV Dmitriev, MATERIALS, 15, 7260 (2022). (DOI: 10.3390/ma15207260) (abstract)
Temperature Rise Inside Shear Bands in a Simple Model Glass, AE Lagogianni and F Varnik, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 12159 (2022). (DOI: 10.3390/ijms232012159) (abstract)
Gas-liquid interface of a Lennard-Jones binary mixture controlled by differential activity: phase transition and interfacial stability, M Elismaili and D Gonzalez-Rodriguez and H Xu, EUROPEAN PHYSICAL JOURNAL E, 45, 86 (2022). (DOI: 10.1140/epje/s10189-022-00241-y) (abstract)
On the Evolution of Nano-Structures at the Al-Cu Interface and the Influence of Annealing Temperature on the Interfacial Strength, XL Wang and G Cheng and Y Zhang and YX Wang and WJ Liao and TA Venkatesh, NANOMATERIALS, 12, 3658 (2022). (DOI: 10.3390/nano12203658) (abstract)
Dynamic Response of Nanoscale He Bubbles in Single Crystal Al during Release from a High-Pressure State, WD Wu and JL Shao, METALS, 12, 1665 (2022). (DOI: 10.3390/met12101665) (abstract)
Prenucleation at the Liquid/Substrate Interface: An Overview, H Men and CM Fang and ZY Fan, METALS, 12, 1704 (2022). (DOI: 10.3390/met12101704) (abstract)
Effect of Layer Orientation and Pore Morphology on Water Transport in Multilayered Porous Graphene, C Park and F Robinson and D Kim, MICROMACHINES, 13, 1786 (2022). (DOI: 10.3390/mi13101786) (abstract)
Heterogeneous Nucleation Mechanisms in Systems with Large Lattice Misfit Demonstrated by the Pb(l)/Cu(s) System, H Men and ZY Fan, METALS, 12, 1583 (2022). (DOI: 10.3390/met12101583) (abstract)
Effect of Grain Boundary Misorientation on Spall Strength in Ta via Shock-Free Simulations with Relatively Few Atoms, J Caulkins and C Fauver and S Adibi and J Wilkerson, METALS, 12, 1586 (2022). (DOI: 10.3390/met12101586) (abstract)
Lattice Thermal Conductivity of MgSiO3 Perovskite and Post-Perovskite under Lower Mantle Conditions Calculated by Deep Potential Molecular Dynamics, FH Yang and QY Zeng and B Chen and DD Kang and S Zhang and JH Wu and XX Yu and JY Dai, CHINESE PHYSICS LETTERS, 39, 116301 (2022). (DOI: 10.1088/0256-307X/39/11/116301) (abstract)
Thermal conductivity of the popgraphene monolayer tailored by strain and defect: A molecular dynamics study, TY Jiang and RY Xiong and TL Huang and MY Li and Y Zhang and HM Zhou, DIAMOND AND RELATED MATERIALS, 130, 109409 (2022). (DOI: 10.1016/j.diamond.2022.109409) (abstract)
Molecular dynamics study on the thermal conductivity of a single polyethylene chain: Strain dependence and potential models' effect, T Ito and H Matsubara and D Surblys and T Ohara, AIP ADVANCES, 12, 105223 (2022). (DOI: 10.1063/5.0095975) (abstract)
Formation of I 1 stacking fault by deformation defect evolution from grain boundaries in Mg, YJ Hu and V Menon and L Qi, JOURNAL OF MAGNESIUM AND ALLOYS, 10, 2717-2729 (2022). (DOI: 10.1016/j.jma.2022.07.0102213-9567) (abstract)
Molecular dynamics modeling of cracks in dry clay sheets at the nanoscale, Z Zhang and XY Song, COMPUTERS AND GEOTECHNICS, 152, 105037 (2022). (DOI: 10.1016/j.compgeo.2022.105037) (abstract)
MateriApps LIVE! and MateriApps Installer: Environment for starting and scaling up materials science simulations, Y Motoyama and K Yoshimi and T Kato and S Todo, SOFTWAREX, 20, 101210 (2022). (DOI: 10.1016/j.softx.2022.101210) (abstract)
Molecular dynamics study on melting point of tungsten nanostructures, JL Wang and J Chai and WQ Dang and XD Pan and XC Li and GN Luo, NUCLEAR MATERIALS AND ENERGY, 33, 101260 (2022). (DOI: 10.1016/j.nme.2022.101260) (abstract)
Fabrication of polydimethylsiloxane-attached solid slippery surface with high underwater transparency towards the antifouling of optical window for marine instruments, WH Wang and JW Li and P Wang and JF Ou and D Zhang, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 623, 832-844 (2022). (DOI: 10.1016/j.jcis.2022.05.122) (abstract)
Efficient water desalination using Bernoulli effect, TZ Wang and L Huang and JX Pei and XJ Hu and HF Jiang, DESALINATION AND WATER TREATMENT, 272, 37-49 (2022). (DOI: 10.5004/dwt.2022.28852) (abstract)
Element Specific Atom Counting at the Atomic Scale by Combining High Angle Annular Dark Field Scanning Transmission Electron Microscopy and Energy Dispersive X-ray Spectroscopy, A De Backer and ZZ Zhang and KHW van den Bos and E Bladt and A Sanchez-Iglesias and LM Liz-Marzan and PD Nellist and S Bals and S Van Aert, SMALL METHODS, 6 (2022). (DOI: 10.1002/smtd.202200875) (abstract)
Vibrational Characteristics of Au-Doped Si Nanowires: A Molecular Dynamics Study with a Modified Embedded Atom Method Potential Developed for Si-H-Au Systems, B Liu and YA Zhang and XF Wang and YJ Li and YJ Yue, JOURNAL OF NANOMATERIALS, 2022, 5790074 (2022). (DOI: 10.1155/2022/5790074) (abstract)
Atomistic Mismatch Defines Energy-Structure Relationships during Oriented Attachment of Nanoparticles, TA Ho and KM Rosso and LJ Criscenti, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 9339-9347 (2022). (DOI: 10.1021/acs.jpclett.2c02511) (abstract)
Bulk and Interfacial Properties of the Alkane plus Nitrogen System, MLR Hincapie and AKN Nair and MFAC Ruslan and YF Yang and SY Sun, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 67, 3138-3145 (2022). (DOI: 10.1021/acs.jced.2c00533) (abstract)
Combustion mechanisms of core-shell structured aluminized explosives under oxygen atmosphere: Reactive molecular dynamics simulations, JC Ji and WH Zhu, COMPUTATIONAL MATERIALS SCIENCE, 215, 111822 (2022). (DOI: 10.1016/j.commatsci.2022.111822) (abstract)
Intrinsic thermal conductivities of BC3-C3N superlattice nanoribbons: A molecular dynamics study, AH Mashhadzadeh and O Farzadian and MZ Dehaghani and F Molaei and C Spitas and S Nouranian, MATERIALS TODAY COMMUNICATIONS, 33, 104526 (2022). (DOI: 10.1016/j.mtcomm.2022.104526) (abstract)
Many-Body Correlations are Non-negligible in Both Fragile and Strong Glassformers, CJ Luo and JF Robinson and I Pihlajamaa and VE Debets and CP Royall and LMC Janssen, PHYSICAL REVIEW LETTERS, 129, 145501 (2022). (DOI: 10.1103/PhysRevLett.129.145501) (abstract)
Topologically close-packed structure characteristics of the plastic deformation regions of amorphous Cu64.5Zr35.5, LL Zhou and CJ Wang and L Han and YZ Li and YC Liang and ZA Tian and YF Mo and XL Xie, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 21, 749-760 (2022). (DOI: 10.1016/j.jmrt.2022.09.064) (abstract)
Microstructure Effects on Mechanical Properties of FeNiCrCoCu Nanoporous High-Entropy Alloy with Bicontinuous Characteristics, ZH Su and YH Zhang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022). (DOI: 10.1007/s11665-022-07467-z) (abstract)
Anomalous slip in body-centred cubic metals, D Caillard and B Bienvenu and E Clouet, NATURE, 609, 936-+ (2022). (DOI: 10.1038/s41586-022-05087-0) (abstract)
Nanoconfined Crystal Growth of Copper-Intercalated Graphene Oxide Interlayers, SH Dong and HQ Wang and HR Wu and J Liu and JH Zhao, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 17344-17352 (2022). (DOI: 10.1021/acs.jpcc.2c04961) (abstract)
Water Adsorption on Mica Surfaces with Hydrophilicity Tuned by Counterion Types (Na, K, and Cs) and Structural Fluorination, A Koishi and SS Lee and P Fenter and A Fernandez-Martinez and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 16447-16460 (2022). (DOI: 10.1021/acs.jacc.2c04751) (abstract)
Effects of alkali ion dopants on the transport mechanisms and the thermal stabilities of imidazolium-based organic ionic plastic crystals, CB Park and BJ Sung, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 25171-25181 (2022). (DOI: 10.1039/d2cp02689a) (abstract)
Hydrogen bond network connectivity in the electric double layer dominates the kinetic pH effect in hydrogen electrocatalysis on Pt, P Li and YL Jiang and YC Hu and YN Men and YW Liu and WB Cai and SL Chen, NATURE CATALYSIS, 5, 900-911 (2022). (DOI: 10.1038/s41929-022-00846-8) (abstract)
Coalescence-Induced Jumping for Removing the Deposited Heterogeneous Droplets: A Molecular Dynamics Simulation Study, T Li, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 8030-8038 (2022). (DOI: 10.1021/acs.jpcb.2c05570) (abstract)
Molecular Dynamics Simulation on In-Plane Thermal Conductivity of Graphene/Hexagonal Boron Nitride van der Waals Heterostructures, YZ Yang and J Ma and J Yang and YY Zhang, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c14871) (abstract)
Repression and 3D-restructuring resolves regulatory conflicts in evolutionarily rearranged genomes, AR Ringel and Q Szabo and AM Chiariello and K Chudzik and R Schopflin and P Rothe and AL Mattei and T Zehnder and D Harnett and V Laupert and S Bianco and S Hetzel and J Glaser and MHQ Phan and M Schindler and DM Ibrahim and C Paliou and A Esposito and CA Prada-Medina and SA Haas and P Giere and M Vingron and L Wittler and A Meissner and M Nicodemi and G Cavalli and F Bantignies and S Mundlos and MI Robson, CELL, 185, 3689-+ (2022). (DOI: 10.1016/j.cell.2022.09.006) (abstract)
CHARMM-GUI Implicit Solvent Modeler for Various Generalized Born Models in Different Simulation Programs, KW Wang and JM Lee and H Zhang and D Suh and W Im, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 7354-7364 (2022). (DOI: 10.1021/acs.jpcb.2c05294) (abstract)
Molecular Dynamics Simulation of Solar Wind Implantation in the Permanently Shadowed Regions on the Lunar surface, ZY Huang and K Nomura and LS Morrissey and J Wang, GEOPHYSICAL RESEARCH LETTERS, 49, e2022GL099333 (2022). (DOI: 10.1029/2022GL099333) (abstract)
Dispersion and Diffusion Mechanism of Nanofillers with Different Geometries in Bottlebrush Polymers: Insights from Molecular Dynamics Simulation, JJ Qu and QH Chen and WH Huang and LQ Zhang and J Liu, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 7761-7770 (2022). (DOI: 10.1021/acs.jpcb.2c04389) (abstract)
Nonclassical Nucleation of Zinc Oxide from a Physically Motivated Machine-Learning Approach, J Goniakowski and S Menon and J Lam and G Laurens, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 17456-17469 (2022). (DOI: 10.1021/acs.jpcc.2c06341) (abstract)
Deep learning potential of mean force between polymer grafted nanoparticles, SMB Gautham and TK Patra, SOFT MATTER, 18, 7909-7916 (2022). (DOI: 10.1039/d2sm00945e) (abstract)
The thermodynamics of pressurized methanol: A simple hydrogen-bonded liquid as a touchstone for experiment and computer simulations, YD Fomin and LN Dzhavadov and EN Tsiok and VN Ryzhov and VV Brazhkin, JOURNAL OF CHEMICAL PHYSICS, 157 (2022). (DOI: 10.1063/5.0116083) (abstract)
Computing chemical potentials of solutions from structure factors, BQ Cheng, JOURNAL OF CHEMICAL PHYSICS, 157 (2022). (DOI: 10.1063/5.0107059) (abstract)
Structural, vibrational and transport properties of liquid and amorphous alumina: A molecular dynamics simulation study, XL Zhou and YF Zhou and Y Deng and YM Zhang, FRONTIERS IN MATERIALS, 9, 1005747 (2022). (DOI: 10.3389/fmats.2022.1005747) (abstract)
Effect of atomic types and concentration on the mechanical properties of CoNi-based concentrated solid-solution alloys, C Zhang and XX Wang and S Chen and YW Zhang, JOURNAL OF APPLIED PHYSICS, 132, 125101 (2022). (DOI: 10.1063/5.0102785) (abstract)
Pore formation in MoS2 monolayer under irradiation by swift heavy ions: A molecular dynamics study, A Kolesnikova and V Osipov, JOURNAL OF APPLIED PHYSICS, 132, 124301 (2022). (DOI: 10.1063/5.0108339) (abstract)
Effects of self-irradiation on deuterium retention and reflectivity of molybdenum, fusion plasma-facing material: Combined experimental and modeling study, MY Lavrentiev and A Hollingsworth and J Hess and S Davies and A Wohlers and B Thomas and H Salter and A Baron-Wiechec and I Jepu and Y Zayachuk and N Peng, JOURNAL OF APPLIED PHYSICS, 132, 125902 (2022). (DOI: 10.1063/5.0099051) (abstract)
Atomistic reaction mechanism of CVD grown MoS2 through MoO3 and H2S precursors, A Arafat and MS Islam and N Ferdous and ASMJ Islam and MMH Sarkar and C Stampfl and J Park, SCIENTIFIC REPORTS, 12, 16085 (2022). (DOI: 10.1038/s41598-022-20531-x) (abstract)
Decoupling the Impact of Entanglements and Mobility on the Failure Properties of Ultrathin Polymer Films, RK Bay and TR Zhang and S Shimomura and M Ilton and K Tanaka and RA Riggleman and AJ Crosby, MACROMOLECULES (2022). (DOI: 10.1021/acs.macromol.2c01435) (abstract)
Linker-Templated Structure Tuning of Optical Response in Plasmonic Nanoparticle Gels, M Singh and ZM Sherman and DJ Milliron and TM Truskett, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c05353) (abstract)
Predicting hot-electron free energies from ground-state data, C Ben Mahmoud and F Grasselli and M Ceriotti, PHYSICAL REVIEW B, 106, L121116 (2022). (DOI: 10.1103/PhysRevB.106.L121116) (abstract)
Microscopic deformation and failure modes of high-functionality epoxy resins from bond breaking molecular dynamics simulations and experimental investigation, CW Jang and JW Mullinax and JH Kang and FL Palmieri and TB Hudson and JW Lawson, POLYMER ENGINEERING AND SCIENCE, 62, 3952-3963 (2022). (DOI: 10.1002/pen.26157) (abstract)
Fracture strength of Graphene at high temperatures: data driven investigations supported by MD and analytical approaches, SDVSSV Siruvuri and H Verma and B Javvaji and PR Budarapu, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 18, 743-767 (2022). (DOI: 10.1007/s10999-022-09612-x) (abstract)
Influence of Defect Thermodynamics on Self-Diffusion in Complex Concentrated Alloys with Chemical Ordering, A Manzoor and YF Zhang, JOM, 74, 4107-4120 (2022). (DOI: 10.1007/s11837-022-05477-9) (abstract)
Role of Short Chain Branching in Crystalline Model Polyethylenes, WS Fall and J Baschnagel and O Lhost and H Meyer, MACROMOLECULES (2022). (DOI: 10.1021/acs.macromol.2c00938) (abstract)
Crystal Prediction via Genetic Algorithms in a Model Chiral System, ND Petsev and A Nikoubashman and F Latinwo and FH Stillinger and PG Debenedetti, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 7771-7780 (2022). (DOI: 10.1021/acs.jpcb.2c04501) (abstract)
A meso-scale model of clay matrix: the role of hydration transitions in geomechanical behavior, F Asadi and HX Zhu and M Vandamme and JN Roux and L Brochard, SOFT MATTER, 18, 7931-7948 (2022). (DOI: 10.1039/d2sm00773h) (abstract)
First-principle study of neutron irradiation induced performance degradation of amorphous porous silica, QY Feng and HX Deng and BY Wang and B Li and X Xiang and L Li and XD Yuan and WG Zheng and HD Yang and S Li and XT Zu, OPTICS EXPRESS, 30, 35807-35816 (2022). (DOI: 10.1364/OE.462862) (abstract)
Accurate predictions of thermoset resin glass transition temperatures from all-atom molecular dynamics simulation, GM Odegard and SU Patil and PS Gaikwad and P Deshpande and AS Krieg and SP Shah and A Reyes and T Dickens and JA King and M Maiaru, SOFT MATTER, 18, 7550-7558 (2022). (DOI: 10.1039/d2sm00851c) (abstract)
Molecular insight into CO2/N-2 separation using a 2D-COF supported ionic liquid membrane, KY Zhang and LX Zhou and ZC Wang and HY Li and YG Yan and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 23690-23698 (2022). (DOI: 10.1039/d2cp03044f) (abstract)
A nanodispersion-in-nanograins strategy for ultra-strong, ductile and stable metal nanocomposites, Z Li and Y Zhang and ZB Zhang and YT Cui and Q Guo and P Liu and SB Jin and G Sha and KQ Ding and ZQ Li and TX Fan and HM Urbassek and Q Yu and T Zhu and D Zhang and YM Wang, NATURE COMMUNICATIONS, 13, 5581 (2022). (DOI: 10.1038/s41467-022-33261-5) (abstract)
Mechanical response of polymer/BN composites investigated by molecular dynamics method, G Sachdeva and SU Patil and SS Bamane and PP Deshpande and WA Pisani and GM Odegard and R Pandey, JOURNAL OF MATERIALS RESEARCH, 37, 4533-4543 (2022). (DOI: 10.1557/s43578-022-00725-9) (abstract)
Thermodynamics and Kinetics of the Cathode-Electrolyte Interface in All-Solid-State Li-S Batteries, MLH Chandrappa and J Qi and C Chen and S Banerjee and SP Ong, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022). (DOI: 10.1021/jacs.2c07482) (abstract)
Passivation of Mid-Gap Electronic States at Calcium Aluminosilicate Glass Surfaces upon Water Exposure: An Ab Initio Study, AC Antony and S Goyal and H Park and J Banerjee and NJ Smith and G Agnello and RG Manley, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 7709-7719 (2022). (DOI: 10.1021/acs.jpcb.2c02550) (abstract)
Polymer-mediated self-assembly, dispersion, and phase separation of Janus nanorods, U Dhumal and U Erigi and M Tripathy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 23634-23650 (2022). (DOI: 10.1039/d2cp01743a) (abstract)
Atomically engineered interfaces yield extraordinary electrostriction, HW Zhang and N Pryds and DS Park and N Gauquelin and S Santucci and DV Christensen and D Jannis and D Chezganov and DA Rata and AR Insinga and IE Castelli and J Verbeeck and I Lubomirsky and P Muralt and D Damjanovic and V Esposito, NATURE, 609, 695-+ (2022). (DOI: 10.1038/s41586-022-05073-6) (abstract)
Sidong Tu, MX Zhang and T Larison and SD Tu and O Kuksenok and M Stefik, ACS APPLIED POLYMER MATERIALS, 4, 7042-7053 (2022). (DOI: 10.1021/acsapm.2c00968) (abstract)
Surface-Grafted Cellulose in Water: Interfacial Retention and Dynamical Ingress of Moisture, YX Wang and A Kiziltas and P Blanchard and TR Walsh, ACS APPLIED POLYMER MATERIALS, 4, 6985-6993 (2022). (DOI: 10.1021/acsapm.2c00901) (abstract)
Graphene nanopattern as a universal epitaxy platform for single-crystal membrane production and defect reduction, H Kim and S Lee and J Shin and ML Zhu and M Akl and K Lu and NM Han and Y Baek and CS Chang and JM Suh and KS Kim and BI Park and YM Zhang and C Choi and H Shin and H Yu and Y Meng and SI Kim and S Seo and K Lee and HS Kum and JH Lee and JH Ahn and SH Bae and J Hwang and YF Shi and J Kim, NATURE NANOTECHNOLOGY, 17, 1054-+ (2022). (DOI: 10.1038/s41565-022-01200-6) (abstract)
Investigation of formation and breakage mechanism of microweld of typical wire-bonding materials via molecular dynamics simulation, BK Gu and W Wang and SN Shen and ZW Chen and HT Ma, MRS COMMUNICATIONS, 12, 864-872 (2022). (DOI: 10.1557/s43579-022-00259-5) (abstract)
Comparison of water desalination performance of porous graphene and MoS2 nanosheets, ZL Song and YL Niu and J Yang and L Chen and JL Chen, RSC ADVANCES, 12, 27641-27647 (2022). (DOI: 10.1039/d2ra04544c) (abstract)
Understanding the Chemical Shifts of Aqueous Electrolyte Species Adsorbed in Carbon Nanopores, A Sasikumar and JM Griffin and C Merlet, JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022). (DOI: 10.1021/acs.jpclett.2c02260) (abstract)
Ionic Dynamics of the Charge Carrier in Layered Solid Materials for Mg Rechargeable Batteries, CH Wang and T Mueller and RS Assary, CHEMISTRY OF MATERIALS (2022). (DOI: 10.1021/acs.chemmater.2c01954) (abstract)
Atomistic simulations of mechanical response of a heterogeneous fcc/bcc nanolayered composite, KZ Xu and H Zhai and LH He and Y Ni and P Lu and GF Wang and XP Liu, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 385703 (2022). (DOI: 10.1088/1361-648X/ac8194) (abstract)
Direct transformation of equilateral hexagonal Frank vacancy loops to stacking fault tetrahedra under thermal fluctuation, DH Xu and ZM Wang and TY Chang and JS Saini and WY Chen and MM Li and YY Zhu, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 385702 (2022). (DOI: 10.1088/1361-648X/ac7fd5) (abstract)
Energy polydisperse 2d Lennard-Jones fluid in the presence of flow field, LS Shagolsem, PRAMANA-JOURNAL OF PHYSICS, 96, 182 (2022). (DOI: 10.1007/s12043-022-02435-7) (abstract)
Simultaneous Prediction of Equilibrium, Interfacial, and Transport Properties of CO2-Brine Systems Using Molecular Dynamics Simulation: Applications to CO2 Storage, YH Dehaghani and M Assareh and F Feyzi, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 15390-15406 (2022). (DOI: 10.1021/acs.iecr.2c02249) (abstract)
Derivable genetic programming for two-dimensional colloidal materials, NA Mahynski and B Han and D Markiewitz and VK Shen, JOURNAL OF CHEMICAL PHYSICS, 157, 114112 (2022). (DOI: 10.1063/5.0106131) (abstract)
The dynamics of metal nanoparticles on a supporting interacting substrate, G Mahmud and H Zhang and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 157, 114505 (2022). (DOI: 10.1063/5.0105208) (abstract)
Deriving force fields with a multiscale approach: From ab initio calculations to molecular-based equations of state, EP Lyra and LFM Franco, JOURNAL OF CHEMICAL PHYSICS, 157, 114107 (2022). (DOI: 10.1063/5.0109350) (abstract)
Correlation between ordering and shear thinning in confined OMCTS liquids, Y Kobayashi and N Arai and K Yasuoka, JOURNAL OF CHEMICAL PHYSICS, 157, 114506 (2022). (DOI: 10.1063/5.0099473) (abstract)
Influence of water contamination on the sputtering of silicon with low- energy argon ions investigated by molecular dynamics simulations, GRN Defoort-Levkov and A Bahm and P Philipp, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 13, 986-1003 (2022). (DOI: 10.3762/bjnano.13.86) (abstract)
MISPR: an open-source package for high-throughput multiscale molecular simulations, R Atwi and M Bliss and M Makeev and NN Rajput, SCIENTIFIC REPORTS, 12, 15760 (2022). (DOI: 10.1038/s41598-022-20009-w) (abstract)
Systematic research on gallium atom-doped neutral small- and medium- sized gas-phase magnesium clusters: A DFT study of GaMgn (n=2-12) clusters, BC Zhu and L Bao and PJ Deng and L Zeng and WB Kang and J Guo, JOURNAL OF CHEMICAL PHYSICS, 157, 114303 (2022). (DOI: 10.1063/5.0093048) (abstract)
Interaction confinement and electronic screening in two-dimensional nanofluidic channels, N Kavokine and P Robin and L Bocquet, JOURNAL OF CHEMICAL PHYSICS, 157, 114703 (2022). (DOI: 10.1063/5.0102002) (abstract)
GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations, ZY Fan and YZ Wang and PH Ying and KK Song and JJ Wang and Y Wang and ZZ Zeng and X Ke and E Lindgren and JM Rahm and AJ Gabourie and JH Liu and HK Dong and JY Wu and C Yue and Z Zheng and S Jian and P Erhart and YJ Su and T Ala- Nissila, JOURNAL OF CHEMICAL PHYSICS, 157, 114801 (2022). (DOI: 10.1063/5.0106617) (abstract)
Computation-informed optimization of Ni(PyC)(2) functionalization for noble gas separations, N Gantzler and MB Kim and A Robinson and MW Terban and S Ghose and RE Dinnebier and AH York and D Tiana and CM Simon and PK Thallapally, CELL REPORTS PHYSICAL SCIENCE, 3, 101025 (2022). (DOI: 10.1016/j.xcrp.2022.101025) (abstract)
Photoprotection in metal halide perovskites by ionic defect formation, N Phung and A Mattoni and JA Smith and D Skroblin and H Kobler and L Choubrac and J Breternitz and JZ Li and T Unold and S Schorr and C Gollwitzer and IG Scheblykin and EL Unger and M Saliba and S Meloni and A Abate and A Merdasa, JOULE, 6, 2152-2174 (2022). (DOI: 10.1016/j.joule.2022.06.029) (abstract)
Direct and stable alpha-phase formation via ionic liquid solvation for formamidinium-based perovskite solar cells, LF Chao and YD Xia and XZ Duan and Y Wang and CX Ran and TT Niu and L Gu and DL Li and JF Hu and XY Gao and J Zhang and YH Chen, JOULE, 6, 2203-2217 (2022). (DOI: 10.1016/j.joule.2022.07.008) (abstract)
Impacts of various interfacial nanostructures on spectral phonon thermal boundary conductance, R Xie and J Tiwari and TL Feng, JOURNAL OF APPLIED PHYSICS, 132, 115108 (2022). (DOI: 10.1063/5.0106685) (abstract)
Phonon Transport in GaAs and InAs Twinning Superlattices, K Lopez- Guell and N Forrer and X Cartoixa and I Zardo and R Rurali, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04859) (abstract)
Asphaltene aggregation and deposition in pipeline: Insight from multiscale simulation, J Zhang and Q Wei and BJ Zhu and WD Wang and L Li and YL Su and P Wang and YG Yan and JW Li and Z Li, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 649, 129394 (2022). (DOI: 10.1016/j.colsurfa.2022.129394) (abstract)
Chain Redistribution Stabilizes Coexistence Phases in Block Copolymer Blends, S Bae and KG Yager, ACS NANO (2022). (DOI: 10.1021/acsnano.2c07448) (abstract)
Thermodynamic-Dynamic Interrelations in Glass-Forming Polymer Fluids, XL Xu and JF Douglas and WS Xu, MACROMOLECULES, 55, 8699-8722 (2022). (DOI: 10.1021/acs.macromol.2c01511) (abstract)
Insight into the Structure and Dynamics of Ethanol-Water Binary Mixture Confined in Nanochannel by Mica and Graphene, AK Metya, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c04998) (abstract)
Resonant phonon modes induced by molecular rotations in alpha- pentaerythritol crystals, SM Wang and HZ Fan and Z Zhang and L Sun and JL Chen and N Yang and YG Zhou and B Li and L Dai, JOURNAL OF MATERIALS CHEMISTRY C, 10, 14431-14438 (2022). (DOI: 10.1039/d2tc02878f) (abstract)
Studying the Synergistic Roles of Nanostructures on the Rapid Boiling Process Using Molecular Dynamics Simulation, S Ahmad and CK Cheng and KT Lau and SA Khan and XY Huang and JY Zhao, HEAT TRANSFER ENGINEERING (2022). (DOI: 10.1080/01457632.2022.2127043) (abstract)
Dynamic bonding influenced by the proximity of adatoms to one atom high step edges, W Dednam and S Tewari and EB Lombardi and JJ Palacios and JMV Ruitenbeek and C Sabater, PHYSICAL REVIEW B, 106, 125418 (2022). (DOI: 10.1103/PhysRevB.106.125418) (abstract)
Water Adsorption on Mica Surfaces with Hydrophilicity Tuned by Counterion and and Structural Fluorination, A Koishi and SS Lee and P Fenter and A Fernandez-Martinez and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04751) (abstract)
Lattice relaxation and substrate effects of graphene moire superlattice, Z Zhen and YL Zhang and SJ Yuan, ACTA PHYSICA SINICA, 71, 187302 (2022). (DOI: 10.7498/aps.71.20220872) (abstract)
CO2/CH4 Separation via Carbon-Based Membrane: The Dynamic Role of Gas- Membrane Interface, SS Wang and ZR Cao and LC Li and NH Wu and LL Huang and SL Zuo and XH Lu, LANGMUIR, 38, 11274-11283 (2022). (DOI: 10.1021/acs.langmuir.2c01333) (abstract)
Study on Chip Formation Mechanism of Single Crystal Copper Using Molecular Dynamics Simulations, P Zhang and XJ Li and JS Zhang and Y Zhang and XG Huang and GG Ye, NANOSCALE RESEARCH LETTERS, 17, 91 (2022). (DOI: 10.1186/s11671-022-03731-2) (abstract)
Three Approaches for Representing the Statistical Uncertainty on Atom- Counting Results in Quantitative ADF STEM, A De Wael and A De Backer and CP Yu and DG Senturk and I Lobato and C Faes and S Van Aert, MICROSCOPY AND MICROANALYSIS (2022). (DOI: 10.1017/S1431927622012284) (abstract)
A unifying mechanism for cation effect modulating C1 and C2 productions from CO2 electroreduction, SJ Shin and H Choi and S Ringe and DH Won and HS Oh and DH Kim and T Lee and DH Nam and H Kim and CH Choi, NATURE COMMUNICATIONS, 13, 5482 (2022). (DOI: 10.1038/s41467-022-33199-8) (abstract)
The importance of long-timescale simulations for driven systems: An example of He bubble growth at a W GB, P Hatton and M Hatton and D Perez and BP Uberuaga, MRS COMMUNICATIONS, 12, 1103-1110 (2022). (DOI: 10.1557/s43579-022-00258-6) (abstract)
Water Uptake in an Anion Exchange Membrane Based on Polyamine: A First- Principles Study, E Tomasino and B Mukherjee and N Ataollahi and P Scardi, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c04115) (abstract)
Ab initio simulation of field evaporation, JYW Qi and C Oberdorfer and W Windl and EA Marquis, PHYSICAL REVIEW MATERIALS, 6, 093602 (2022). (DOI: 10.1103/PhysRevMaterials.6.093602) (abstract)
The diffusion mechanism of water in conductive metal-organic frameworks, ZL Cao and AB Farimani, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 24852-24859 (2022). (DOI: 10.1039/d2cp01840c) (abstract)
Size-dependent ferroic phase transformations in GeSe nanoribbons, Y Yang and HX Zong and XD Ding and J Sun, APPLIED PHYSICS LETTERS, 121, 122903 (2022). (DOI: 10.1063/5.0111375) (abstract)
Self-diffusion in inhomogeneous granular shearing flows, R Artoni and P Richard and M Larcher and JT Jenkins, PHYSICAL REVIEW E, 106, L032901 (2022). (DOI: 10.1103/PhysRevE.106.L032901) (abstract)
Linking atomic structural defects to mesoscale properties in crystalline solids using graph neural networks, ZZ Yang and MJ Buehler, NPJ COMPUTATIONAL MATERIALS, 8, 198 (2022). (DOI: 10.1038/s41524-022-00879-4) (abstract)
Shear thickening in dense suspensions driven by particle interlocking, M Blair and C Ness, JOURNAL OF FLUID MECHANICS, 948, A48 (2022). (DOI: 10.1017/jfm.2022.720) (abstract)
Data-Driven Many-Body Potential Energy Functions for Generic Molecules: Linear Alkanes as a Proof-of-Concept Application, EF Bull-Vulpe and M Riera and SL Bore and F Paesani, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00645) (abstract)
Tuning Interfacial Concentration Enhancement through Dispersion Interactions to Facilitate Heterogeneous Nucleation, D McKechnie and PA Mulheran and J Sefcik and K Johnston, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04410) (abstract)
Computed Pre-reactive Complex Association Lifetimes Explain Trends in Experimental Reaction Rates for Peroxy Radical Recombinations, CD Daub and R Valiev and VT Salo and I Zakai and RB Gerber and T Kurten, ACS EARTH AND SPACE CHEMISTRY, 6, 2446-2452 (2022). (DOI: 10.1021/acsearthspacechem.2c00159) (abstract)
Uncovering the molecular mechanism for dual effect of ATP on phase separation in FUS solution, CL Ren and Y Shan and PF Zhang and HM Ding and YQ Ma, SCIENCE ADVANCES, 8 (2022). (DOI: 10.1126/sciadv.abo7885) (abstract)
Triglyceride lipolysis triggers liquid crystalline phases in lipid droplets and alters the LD proteome, S Rogers and L Gui and A Kovalenko and V Zoni and M Carpentier and K Ramji and K Ben Mbarek and A Bacle and P Fuchs and P Campomanes and E Reetz and NO Speer and E Reynolds and AR Thiam and S Vanni and D Nicastro and WM Henne, JOURNAL OF CELL BIOLOGY, 221, e202205053 (2022). (DOI: 10.1083/jcb.202205053) (abstract)
Molecular insights into the structure-property relationships of 3D printed polyamide reverse-osmosis membrane for desalination, JL He and JS Yang and JR McCutcheon and Y Li, JOURNAL OF MEMBRANE SCIENCE, 658, 120731 (2022). (DOI: 10.1016/j.memsci.2022.120731) (abstract)
A Combined Machine Learning and High-Energy X-ray Diffraction Approach to Understanding Liquid and Amorphous Metal Oxides, G Sivaraman and G Csanyi and A Vazquez-Mayagoitia and IT Foster and SK Wilke and R Weber and CJ Benmore, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 91, 091009 (2022). (DOI: 10.7566/JPSJ.91.091009) (abstract)
Atomistic modeling of surface and grain boundary dislocation nucleation in FCC metals, Y Zhang and KQ Ding and S Stangebye and DK Chen and J Kacher and O Pierron and T Zhu, ACTA MATERIALIA, 237, 118155 (2022). (DOI: 10.1016/j.actamat.2020.118155) (abstract)
Ultrastrong nanotwinned titanium alloys through additive manufacturing, YM Zhu and K Zhang and ZC Meng and K Zhang and P Hodgson and N Birbilis and M Weyland and HL Fraser and SCV Lim and HZ Peng and R Yang and H Wang and AJ Huang, NATURE MATERIALS, 21, 1258-+ (2022). (DOI: 10.1038/s41563-022-01359-2) (abstract)
Analysis of Inhibitory Mechanisms of Ammonia Addition on Soot Formation: A Combined ReaxFF MD Simulations and Experimental Study, P Zhang and K Zhang and XB Cheng and Y Liu and H Wu, ENERGY & FUELS (2022). (DOI: 10.1021/acs.energyfuels.2c02206) (abstract)
Accurate pKa Calculations in Proteins with Reactive Molecular Dynamics Provide Physical Insight Into the Electrostatic Origins of Their Values, J Zuchniarz and Y Liu and CH Li and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c04899) (abstract)
Elucidating the Interfacial Bonding Behavior of Over-Molded Hybrid Fiber Reinforced Polymer Composites: Experiment and Multiscale Numerical Simulation, GA Lyngdoh and S Das, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c09881) (abstract)
In Silico Studies of Active Probe Dynamics in Crowded Media, L Theeyancheri and R Sahoo and P Kumar and R Chakrabarti, ACS OMEGA (2022). (DOI: 10.1021/acsomega.2c04709) (abstract)
Energy loss in low energy nuclear recoils in dark matter detector materials, S Sassi and M Heikinheimo and K Tuominen and A Kuronen and J Byggmaestar and K Nordlund and N Mirabolfathi, PHYSICAL REVIEW D, 106, 063012 (2022). (DOI: 10.1103/PhysRevD.106.063012) (abstract)
Atomistic origin of nano-silver paracrystalline structure: molecular dynamics and x-ray diffraction studies, K Jurkiewicz and M Kaminski and A Brodka and A Burian, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 375401 (2022). (DOI: 10.1088/1361-648X/ac7d84) (abstract)
Effects of pressure on volatilisation of pure Bi nanoparticles and Bi- Fe core-shell nanoparticles during continuous heating: a molecular dynamics study, YJ Wang and FZ Wang and WB Yu and YP Wang and ZY Qi and YX Wang, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2022.2121232) (abstract)
Mechanical Behavior of Polymer Nanocomposites via Atomistic Simulations: Conformational Heterogeneity and the Role of Strain Rate, H Reda and A Chazirakis and AJ Power and V Harmandaris, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c04597) (abstract)
Centroid Molecular Dynamics Can Be Greatly Accelerated through Neural Network Learned Centroid Forces Derived from Path Integral Molecular Dynamics, TD Loose and PG Sahrmann and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5856-5863 (2022). (DOI: 10.1021/acs.jctc.2c00706) (abstract)
Indirect learning and physically guided validation of interatomic potential models, JD Morrow and VL Deringer, JOURNAL OF CHEMICAL PHYSICS, 157, 104105 (2022). (DOI: 10.1063/5.0099929) (abstract)
Renormalization of excitonic properties by polar phonons, Y Park and DT Limmer, JOURNAL OF CHEMICAL PHYSICS, 157, 104116 (2022). (DOI: 10.1063/5.0100738) (abstract)
Theoretical analysis of the elastic free energy contributions to polymer brushes in poor solvent: A refined mean-field theory, CW Li and D Romeis and M Koch and H Merlitz and JU Sommer, JOURNAL OF CHEMICAL PHYSICS, 157, 104902 (2022). (DOI: 10.1063/5.0103351) (abstract)
Molecular simulation of hopping mechanisms of nanoparticles in regular cross-linked polymer networks, BR Zhao and B Li, JOURNAL OF CHEMICAL PHYSICS, 157, 104901 (2022). (DOI: 10.1063/5.0098947) (abstract)
Transport of thin water films: From thermally activated random walks to hydrodynamics, S Gravelle and C Holm and A Schlaich, JOURNAL OF CHEMICAL PHYSICS, 157, 104702 (2022). (DOI: 10.1063/5.0099646) (abstract)
Nanoscale gas accumulation at solid-liquid interfaces: a molecular dynamics study, B Varghese and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 22298-22308 (2022). (DOI: 10.1039/d2cp03357g) (abstract)
Calcite Kinks Grow via a Multistep Mechanism, A Broad and R Darkins and DM Duffy and IJ Ford, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 15980-15985 (2022). (DOI: 10.1021/acs.jpcc.2c04116) (abstract)
Capabilities and limits of autoencoders for extracting collective variables in atomistic materials science, J Baima and AM Goryaeva and TD Swinburne and JB Maillet and M Nastar and MC Marinica, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 23152-23163 (2022). (DOI: 10.1039/d2cp01917e) (abstract)
JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force Fields, HM Aktulga and MC Kaymak and A Rahnamoun and KA O'Hearn and KMM Jr and ACT van Duin, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5181-5194 (2022). (DOI: 10.1021/acs.jctc.2c003635181) (abstract)
Unexpected Ductility in Semiflexible Polymer Glasses with Entanglement Length Equal to their Kuhn Length, JD Dietz and K Nan and RS Hoy, PHYSICAL REVIEW LETTERS, 129, 127801 (2022). (DOI: 10.1103/PhysRevLett.129.127801) (abstract)
Edge-Driven Phase Transitions in 2D Ice, S Negi and A Carvalho and M Trushin and AHC Neto, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 16006-16015 (2022). (DOI: 10.1021/acs.jpcc.2c04492) (abstract)
Molecular Simulation Analyses of Polymorphism Control Factors by the Example of Carbamazepine Forms I-IV: A Blueprint for Industrial Drug Formulation?, A Gadelmeier and M Macht and D Zahn, JOURNAL OF PHARMACEUTICAL SCIENCES, 111, 2898-2906 (2022). (DOI: 10.1016/j.xphs.2022.06.001) (abstract)
The thermodynamic principle determining the interface temperatures during phase change, TY Zhao and NA Patankar, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 198, 123389 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123389) (abstract)
Antifouling Bilayer Graphene Slit Membrane for Desalination of Nanoplastic-Infested Seawater: A Molecular Dynamics Simulation Study, W Toh and EYM Ang and TY Ng and RM Lin and ZS Liu, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c12638) (abstract)
Materials removal mechanism and multi modes feature for silicon carbide during scratching, YH Huang and YQ Zhou and JM Li and FL Zhu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 235, 107719 (2022). (DOI: 10.1016/j.ijmecsci.2022.107719) (abstract)
Multiscale Strategy for Predicting Radiation Chemistry in Polymers, MP Kroonblawd and A Yoshimura and N Goldman and A Maiti and JP Lewicki and AP Saab, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5117-5124 (2022). (DOI: 10.1021/acs.jctc.2c00582) (abstract)
Confinement Dynamics of Nanodroplets between Two Surfaces: Effects of Wettability and Electric Field, DD Liu and QQ Cao and ZY Piao and LJ Li, CHEMPHYSCHEM, 23, e202200184 (2022). (DOI: 10.1002/cphc.202200184) (abstract)
Overlaying Monolayer Metal-Organic Framework on PtSe2-Based Gas Sensor for Tuning Selectivity, SR Cho and DH Kim and M Jeon and R Pragya and M Gyeon and Y Kim and MK Jo and SW Song and JY Park and J Kim and ID Kim and KB Kang, ADVANCED FUNCTIONAL MATERIALS, 32, 2207265 (2022). (DOI: 10.1002/adfm.202207265) (abstract)
Dewetting of ultrathin Ag film with random vacancy defects on a SiO2 substrate: a molecular dynamics simulation, L Wang, RSC ADVANCES, 12, 26406-26410 (2022). (DOI: 10.1039/d2ra03137j) (abstract)
Dissipative Particle Dynamics Simulation of Nanoparticle Diffusion in a Crosslinked Polymer Network, SB Chen, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c05217) (abstract)
Controlling the condensation of vapor by electric field: A molecular dynamics simulation study, PY Wang and BZ Min and L Wei and XY Chen and ZQ Wang and Z Chen and SZ Li, APPLIED SURFACE SCIENCE, 605, 154805 (2022). (DOI: 10.1016/j.apsusc.2022.154805) (abstract)
Relaxation effects in twisted bilayer graphene: A multiscale approach, N Leconte and S Javvaji and JQ An and A Samudrala and JL Jung, PHYSICAL REVIEW B, 106, 115410 (2022). (DOI: 10.1103/PhysRevB.106.115410) (abstract)
Spatial variation in nanoscale wear behavior of chemical vapor deposited monolayer WS2, H Rai and D Thakur and D Kumar and A Pitkar and ZJ Ye and V Balakrishnan and NN Gosvami, APPLIED SURFACE SCIENCE, 605, 154783 (2022). (DOI: 10.1016/j.apsusc.2022.154783) (abstract)
Molecular insights into the CO2 separation mechanism of GO supported deep eutectic solvent membrane, J Zhang and KY Zhang and XS Hao and T Wan and YG Yan, JOURNAL OF MOLECULAR LIQUIDS, 366, 120248 (2022). (DOI: 10.1016/j.molliq.2022.120248) (abstract)
Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition, R Babicheva and A Jarlov and H Zheng and S Dmitriev and E Korznikova and MLS Nai and U Ramamurty and K Zhou, COMPUTATIONAL MATERIALS SCIENCE, 215, 111762 (2022). (DOI: 10.1016/j.commatsci.2022.111762) (abstract)
Small-scale mechanical properties and deformation mechanisms of a laser welded CrCoNi medium-entropy alloy joint, H Li and YS Li and Y Nie and SH Yan, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 855, 143959 (2022). (DOI: 10.1016/j.msea.2022.143959) (abstract)
Couette flow of pentane in clay nanopores: Molecular dynamics simulation, VV Pisarev and AG Kalinichev, JOURNAL OF MOLECULAR LIQUIDS, 366, 120290 (2022). (DOI: 10.1016/j.molliq.2022.120290) (abstract)
The effect of air solubility on the Kapitza resistance of the copper- water interface, W Situ and HA Zambrano and JH Walther, JOURNAL OF MOLECULAR LIQUIDS, 366, 120049 (2022). (DOI: 10.1016/j.molliq.2022.120049) (abstract)
Load-Dependent Friction Hysteresis for Graphitic Surfaces in n-Hexadecane, BS Baboukani and A Pitkar and ZJ Ye and PC Nalam, ADVANCED MATERIALS INTERFACES, 9, 2201249 (2022). (DOI: 10.1002/admi.202201249) (abstract)
Three-dimensional multiscale modeling of nanoindentation, M Chamani, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 117, 108324 (2022). (DOI: 10.1016/j.jmgm.2022.108324) (abstract)
Effect of the polymer on the joint strength of polymer/copper hybrids produced by nano-injection molding: Comparison of polybutylene terephthalate and polyphenylene sulfide via experimental and computational methods, YQ Jiao and WS Ma, MATERIALS TODAY COMMUNICATIONS, 33, 104291 (2022). (DOI: 10.1016/j.mtcomm.2022.104291) (abstract)
Failure mechanism of graphene kirigami under nanoindentation, HN Zhang and J Ma and YY Zhang and J Yang, NANOTECHNOLOGY, 33, 375703 (2022). (DOI: 10.1088/1361-6528/ac7655) (abstract)
Compositional analysis of oxide-embedded III-V nanostructures, M Ek and CLM Petersson and J Wallentin and D Wahlqvist and A Ahadi and M Borgstrom and R Wallenberg, NANOTECHNOLOGY, 33, 375705 (2022). (DOI: 10.1088/1361-6528/ac75fa) (abstract)
Temperature-dependent multiscale modeling of graphene sheet under finite deformation, A Tanhadoust and M Jahanshahi and AR Khoei, DIAMOND AND RELATED MATERIALS, 129, 109334 (2022). (DOI: 10.1016/j.diamond.2022.109334) (abstract)
Role of interfaces on phase formation during severe plastic deformation, N Pant and S Das and P Bellon and RS Averback and M Krief and Y Ashkenazy, ACTA MATERIALIA, 240, 118333 (2022). (DOI: 10.1016/j.actamat.2022.118333) (abstract)
Surface-catalyzed hydrolysis by pyrogenic carbonaceous matter and model polymers: An experimental and computational study on functional group and pore characteristics, Z Li and R Jorn and PRV Samonte and JD Mao and JD Sivey and JJ Pignatello and WQ Xu, APPLIED CATALYSIS B-ENVIRONMENTAL, 319, 121877 (2022). (DOI: 10.1016/j.apcatb.2022.121877) (abstract)
Atomic and Electronic Structure of the Al2O3/Al Interface during Oxide Propagation Probed by Ab Initio Grand Canonical Monte Carlo, V Somjit and B Yildiz, ACS APPLIED MATERIALS & INTERFACES, 14, 42613-42627 (2022). (DOI: 10.1021/acsami.2c08706) (abstract)
Atomistic modeling of LiF microstructure ionic conductivity and its influence on nucleation and plating, L Alzate-Vargas and KSN Vikrant and S Allu and JL Fattebert, PHYSICAL REVIEW MATERIALS, 6, 095402 (2022). (DOI: 10.1103/PhysRevMaterials.6.095402) (abstract)
Anisotropic and outstanding mechanical, thermal conduction, optical, and piezoelectric responses in a novel semiconducting BCN monolayer confirmed by first-principles and machine learning, B Mortazavi and F Shojaei and M Yagmurcukardes and AV Shapeev and XY Zhuang, CARBON, 200, 500-509 (2022). (DOI: 10.1016/j.carbon.2022.08.077) (abstract)
Square Lattice Formation in a Monodisperse Complex Plasma, S Singh and P Bandyopadhyay and K Kumar and A Sen, PHYSICAL REVIEW LETTERS, 129, 115003 (2022). (DOI: 10.1103/PhysRevLett.129.115003) (abstract)
Molecular Dynamics Simulation of Entangled Melts at High Rates: Identifying Entanglement Lockup Mechanism Leading to True Strain Hardening, YX Zheng and M Tsige and SQ Wang, MACROMOLECULAR RAPID COMMUNICATIONS, 2200159 (2022). (DOI: 10.1002/marc.202200159) (abstract)
Review of Electrostatic Force Calculation Methods and Their Acceleration in Molecular Dynamics Packages Using Graphics Processors, A George and S Mondal and M Purnaprajna and P Athri, ACS OMEGA, 7, 32877-32896 (2022). (DOI: 10.1021/acsomega.2c03189) (abstract)
Understanding asymmetry effects at low grafting density on the self- assembly of polyion grafted nanoparticles, RP Pothukuchi and M Radhakrishna, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 22724-22735 (2022). (DOI: 10.1039/d2cp02743g) (abstract)
Study on Lubricant Release-Recycle Performance of Porous Polyimide Retainer Materials, WB Chen and WZ Wang and H Liang and PZ Zhu, LANGMUIR, 38, 11440-11450 (2022). (DOI: 10.1021/acs.langmuir.2c01781) (abstract)
Self-assembly in systems based on l-cysteine-silver-nitrate aqueous solution: multiscale computer simulation, MD Malyshev and SD Khizhnyak and LV Zherenkova and PM Pakhomov and PV Komarov, SOFT MATTER, 18, 7524-7536 (2022). (DOI: 10.1039/d2sm00846g) (abstract)
Novel insights into the long-term retardation of GMZ01 to U(VI): based on molecular dynamics and numerical simulation, W Yang and D Zhang and XY Liu and RP Chen, COMPUTERS AND GEOTECHNICS, 152, 104988 (2022). (DOI: 10.1016/j.compgeo.2022.104988) (abstract)
Obtaining Consistent Free Energies for Ion Binding at Surfaces from Solution: Pathways versus Alchemy for Determining Kink Site Stability, A Silvestri and P Raiteri and JD Gale, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00787) (abstract)
Non-equilibrium condensation, IA Graur and MA Batueva and M Wolf and EY Gatapova, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 198, 123391 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123391) (abstract)
Atomistic simulations of the enhanced creep resistance and underlying mechanisms of nanograined-nanotwinned copper, L Qian and B Wu and H Fu and WQ Yang and WT Sun and XY Zhou and K Chan and XS Yang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 855, 143912 (2022). (DOI: 10.1016/j.msea.2022.143912) (abstract)
Atomistic simulation of temperature and defects effects on mechanical properties of selected single and bicrystalline geomaterials, F Molaei and B Nojabaei, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 117, 108320 (2022). (DOI: 10.1016/j.jmgm.2022.108320) (abstract)
Observation of kinked soliton structure in realistic materials through wave packet simulations, P Jiang and N Li and J Chen, PHYSICS LETTERS A, 451, 128409 (2022). (DOI: 10.1016/j.physleta.2022.128409) (abstract)
Superionic Colloidal Crystals: Ionic to Metallic Bonding Transitions, YG Lin and MO de la Cruz, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6740-6749 (2022). (DOI: 10.1021/acs.jpcb.2c04041) (abstract)
Theoretical methods for structural phase transitions in elemental solids at extreme conditions: statics and dynamics, YS Yao, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 363001 (2022). (DOI: 10.1088/1361-648X/ac7a82) (abstract)
Carbon dioxide-enhanced metal release from kerogen, TA Ho and YF Wang, SCIENTIFIC REPORTS, 12, 15196 (2022). (DOI: 10.1038/s41598-022-19564-z) (abstract)
On the transferability of classical pairwise additive atomistic force field to the description of unary and multi-component systems: applications to the solidification of Al-based alloys, JR Castillo- Sanchez and A Rincent and AE Gheribi and JP Harvey, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 22605-22623 (2022). (DOI: 10.1039/d2cp02746a) (abstract)
Effects of crystal orientation and twin boundary distance on mechanical properties of FeNiCrCoCu high-entropy alloy under nanoindentation, DQ Doan, MATERIALS CHEMISTRY AND PHYSICS, 291, 126725 (2022). (DOI: 10.1016/j.matchemphys.2022.126725) (abstract)
Chemical oscillation at the grain boundary of aliovalently-doped solid- oxide electrolytes, B Bandi and A Chatterjee, ACTA MATERIALIA, 240, 118300 (2022). (DOI: 10.1016/j.actamat.2022.118300) (abstract)
Effect of adsorption, hardener, and temperature on mechanical properties of epoxy nanocomposites with functionalized graphene: A molecular dynamics study, A Salehi and S Rash-Ahmadi, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 117, 108311 (2022). (DOI: 10.1016/j.jmgm.2022.108311) (abstract)
Homogeneous ice nucleation rates for mW and TIP4P/ICE models through Lattice Mold calculations, I Sanchez-Burgos and AR Tejedor and C Vega and MM Conde and E Sanz and J Ramirez and JORGER Espinosa, JOURNAL OF CHEMICAL PHYSICS, 157, 094503 (2022). (DOI: 10.1063/5.0101383) (abstract)
Constant-potential molecular dynamics simulations of molten salt double layers for FLiBe and FLiNaK, L Langford and N Winner and A Hwang and H Williams and L Vergari and RO Scarlat and M Asta, JOURNAL OF CHEMICAL PHYSICS, 157, 094705 (2022). (DOI: 10.1063/5.0097697) (abstract)
Simulation of surfactant adsorption at liquid-liquid interface: What we may expect from soft-core models?, BF Faria and AM Vishnyakov, JOURNAL OF CHEMICAL PHYSICS, 157, 094706 (2022). (DOI: 10.1063/5.0087363) (abstract)
A theory for the stabilization of polar crystal surfaces by a liquid environment, SJ Cox, JOURNAL OF CHEMICAL PHYSICS, 157, 094701 (2022). (DOI: 10.1063/5.0097531) (abstract)
Mechanical reliability of monolayer MoS2 and WSe2, T Cui and S Mukherjee and M Onodera and GR Wang and B Kumral and A Islam and M Shayegannia and G Krishnan and N Barri and P Serles and X Zhang and LM Sassi and J Tam and N Bassim and NP Kherani and PM Ajayan and T Machida and CV Singh and Y Sun and T Filleter, MATTER, 5, 2975-2989 (2022). (DOI: 10.1016/j.matt.2022.06.014) (abstract)
Effect of local lattice distortion on the core structure of edge dislocation in NbMoTaW multi-principal element alloys and the subsystems, DD Yang and B Chen and SZ Li and XD Ding and J Sun, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 855, 143869 (2022). (DOI: 10.1016/j.msea.2022.143869) (abstract)
Deformation behavior of crystalline/amorphous Al-Si nanocomposites with nanolaminate or nanofibrous microstructures, BP Sahu and WQ Wu and J Wang and A Misra, PHYSICAL REVIEW MATERIALS, 6, 094002 (2022). (DOI: 10.1103/PhysRevMaterials.6.094002) (abstract)
Size-dependent tensile failure of epitaxial TiN/Cu/TiN sandwich pillar structures: A combined experimentation - Atomistic simulation study, XM Zhang and R Namakian and AC Meng and D Moldovan and W Meng, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 855, 143889 (2022). (DOI: 10.1016/j.msea.2022.143889) (abstract)
Crystallization behavior and defect analysis on induction growth of hexagonal GaN in isothermal relaxation, YH Wang and LX Li and TH Gao and Y Gao and YT Liu and Z Zhang and Q Chen and Q Xie, VACUUM, 205, 111475 (2022). (DOI: 10.1016/j.vacuum.2022.111475) (abstract)
Intense microwave heating at strongly polarized solid acid/water interface for energy-efficient platform chemical production, T Ji and ZJ Yang and SL Song and T Zhou and LW Mu and XH Lu and JH Zhu, CHEMICAL ENGINEERING SCIENCE, 262, 118035 (2022). (DOI: 10.1016/j.ces.2022.118035) (abstract)
Nucleate boiling of thin liquid films on nanostructured surfaces with hybrid wettability using molecular dynamics simulation, LY Zhang and JL Xu, JOURNAL OF MOLECULAR LIQUIDS, 366, 120272 (2022). (DOI: 10.1016/j.molliq.2022.120272) (abstract)
Shock resistance capability of multi-principal elemental alloys as a function of lattice distortion and grain size, SK Singh and A Parashar, JOURNAL OF APPLIED PHYSICS, 132, 095903 (2022). (DOI: 10.1063/5.0106637) (abstract)
Importance of feature construction in machine learning for phase transitions, I Jang and S Kaur and A Yethiraj, JOURNAL OF CHEMICAL PHYSICS, 157, 094904 (2022). (DOI: 10.1063/5.0102187) (abstract)
Structural and dynamical characterization of water on Ti2C MXene surface: a molecular dynamics approach, D Saayed and M Foroutan, JOURNAL OF THE IRANIAN CHEMICAL SOCIETY (2022). (DOI: 10.1007/s13738-022-02661-1) (abstract)
Developing Bonded Potentials for a Coarse-Grained Model of Intrinsically Disordered Proteins, A Rizuan and N Jovic and TM Phan and YC Kim and J Mittal, JOURNAL OF CHEMICAL INFORMATION AND MODELING (2022). (DOI: 10.1021/acs.jcim.2c00450) (abstract)
Modeling of extra strengthening in gradient nanotwinned metals based on molecular dynamics, ZL Yang and XY Ding and Y Yang and MH Li and SH Cao, FRONTIERS IN MATERIALS, 9, 964918 (2022). (DOI: 10.3389/fmats.2022.964918) (abstract)
Structure and stability of 7-mercapto-4-methylcoumarin self-assembled monolayers on gold: an experimental and computational analysis, D Marchi and E Cara and FF Lupi and P Honicke and Y Kayser and B Beckhof and M Castellino and P Klapetek and A Zoccante and M Laus and M Cossi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 22083-22090 (2022). (DOI: 10.1039/d2cp03103e) (abstract)
Numerical and theoretical study on shock-induced coalescence of He bubbles, WD Wu and JL Shao, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 234, 107699 (2022). (DOI: 10.1016/j.ijmecsci.2022.107699) (abstract)
Rejuvenation behaviors of recovery-annealed Cu-Zr metallic glass with different thermal treatment conditions: a molecular dynamics study, MZ Wang and SL Lu and SS Wu and XH Chen and W Guo, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 20, 3355-3362 (2022). (DOI: 10.1016/j.jmrt.2022.08.083) (abstract)
Why do compact grain boundary complexions prevail in rock-salt materials?, P Hirel and P Carrez and P Cordier, ACTA MATERIALIA, 240, 118297 (2022). (DOI: 10.1016/j.actamat.2022.118297) (abstract)
Commensurate stacking-induced ultrahigh yet discontinuous bending stiffness of the double-layer black phosphorus, D Li and YG Zheng and HW Zhang and Z Chen and HF Ye, APPLIED SURFACE SCIENCE, 605, 154729 (2022). (DOI: 10.1016/j.apsusc.2022.154729) (abstract)
Chemical domain structure and its formation kinetics in CrCoNi medium- entropy alloy, JP Du and PJ Yu and S Shinzato and FS Meng and Y Sato and YE Li and YW Fan and S Ogata, ACTA MATERIALIA, 240, 118314 (2022). (DOI: 10.1016/j.actamat.2022.118314) (abstract)
Atomistic simulations of hydrogen distribution in Fe-C steels, C Nowak and RB Sills and JA Ronevich and CW San Marchi and X Zhou, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 32732-32740 (2022). (DOI: 10.1016/j.ijhydene.2022.07.166) (abstract)
Understanding CO2 absorption by an ammonium-based ionic liquid confined in porous carbon material under applied voltage, RG Pereira and VO Valente and RM de Souza and LJA Siqueira, JOURNAL OF MOLECULAR LIQUIDS, 366, 120227 (2022). (DOI: 10.1016/j.molliq.2022.120227) (abstract)
The research on the essence of unsteady mechanical behavior of Fe14.6Ni (at%) nanocrystalline elastocaloric refrigeration alloy through molecular dynamics simulation, XF Li and YJ Shi and JY An and JX Chen and TT Chen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 20, 3103-3113 (2022). (DOI: 10.1016/j.jmrt.2022.08.096) (abstract)
Computational study on the order-of-magnitude difference in thermal conductivity between graphene and graphane nanoribbons, JJ Chen and W Ge, DIAMOND AND RELATED MATERIALS, 129, 109335 (2022). (DOI: 10.1016/j.diamond.2022.109335) (abstract)
Molecular insight into C-60-grafted graphene oxide as a novel reverse osmosis membrane with low energy consumption for seawater desalination, T Ranjbar and H Akbarzadeh and E Mehrjouei and M Abbaspour and S Salemi and H Yaghoubi, DESALINATION, 542, 116062 (2022). (DOI: 10.1016/j.desal.2022.116062) (abstract)
Experimental and numerical verification of anomalous screening theory in granular matter, C Mondal and M Moshe and I Procaccia and S Roy and J Shang and J Zhang, CHAOS SOLITONS & FRACTALS, 164, 112609 (2022). (DOI: 10.1016/j.chaos.2022.112609) (abstract)
Synergistic effect of physical and chemical reactions on friction behaviors of DLC films in humid air, YZ Wang and LM Tan and LY Yang and RH Zhou and LC Bai, MATERIALS TODAY COMMUNICATIONS, 33, 104317 (2022). (DOI: 10.1016/j.mtcomm.2022.104317) (abstract)
Numerical recognition of C15 unit in rapid solidification Ni70Ag30 nanoparticles, J Ming-Xiang and T Ze-An and X Quan and G Ting-Hong and L Yong-Chao and C Qian, ACTA PHYSICA SINICA, 71, 176402 (2022). (DOI: 10.7498/aps.71.20220662) (abstract)
Significant Anharmonicity of Thermal Transport in Amorphous Silica at High Temperature, L Yang and BY Cao, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 16, 2200217 (2022). (DOI: 10.1002/pssr.202200217) (abstract)
The effect of heating rate on sintering mechanism of alumina nanoparticles, DQ Wang and H Mei and LS Liu and JY Zhang, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 7149-7158 (2022). (DOI: 10.1111/jace.18723) (abstract)
Viscoplastic effects of Newtonian fluids in nanopores: a molecular dynamics study, YS Zhou and ZY Song and M Chen, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2022.2117660) (abstract)
Effects of precipitate size and spacing on deformation-induced fcc to bcc phase transformation, E Zarkadoula and Y Yang and A Borisevich and E George, MATERIALS RESEARCH LETTERS, 10, 585-592 (2022). (DOI: 10.1080/21663831.2022.2067504) (abstract)
Neutron irradiation effect on amorphous porous silica, QY Feng and HX Deng and BY Wang and B Li and X Xiang and L Li and XD Yuan and WG Zheng and HD Yang and S Li and XT Zu, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 7334-7343 (2022). (DOI: 10.1111/jace.18718) (abstract)
Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt, J Vandermause and Y Xie and JS Lim and CJ Owen and B Kozinsky, NATURE COMMUNICATIONS, 13, 5183 (2022). (DOI: 10.1038/s41467-022-32294-0) (abstract)
Ultrafine nanoporous intermetallic catalysts by high-temperature liquid metal dealloying for electrochemical hydrogen production, RR Song and JH Han and M Okugawa and R Belosludov and T Wada and J Jiang and DX Wei and A Kudo and Y Tian and MW Chen and H Kato, NATURE COMMUNICATIONS, 13, 5157 (2022). (DOI: 10.1038/s41467-022-32768-1) (abstract)
Entropic interactions of 2D materials with cellular membranes: Parallel versus perpendicular approaching modest, F Ahmadpoor and GJ Zou and HJ Gao, MECHANICS OF MATERIALS, 174, 104414 (2022). (DOI: 10.1016/j.mechmat.2022.104414) (abstract)
Large-scale frictionless jamming with power-law particle size distributions, JM Monti and JT Clemmer and I Srivastava and LE Silbert and GS Grest and JB Lechman, PHYSICAL REVIEW E, 106, 034901 (2022). (DOI: 10.1103/PhysRevE.106.034901) (abstract)
Atomistic simulation and continuum modeling of the dynamic tensile fracture and damage evolution of solid single crystalline Al with He bubble, TT Zhou and FQ Zhao and HQ Zhou and FG Zhang and P Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 234, 107681 (2022). (DOI: 10.1016/j.ijmecsci.2022.107681) (abstract)
A comprehensive model of plastic wear based on the discrete element method, R Capozza and KJ Hanley, POWDER TECHNOLOGY, 410, 117864 (2022). (DOI: 10.1016/j.powtec.2022.117864) (abstract)
Density and atomic coordination dictate vibrational characteristics and thermal conductivity of amorphous silicon carbide, S Thakur and CJ Dionne and P Karna and SW King and W Lanford and H Li and S Banerjee and D Merrill and PE Hopkins and A Giri, PHYSICAL REVIEW MATERIALS, 6, 094601 (2022). (DOI: 10.1103/PhysRevMaterials.6.094601) (abstract)
Dislocation glide driven interstitial shuffling of oxygen interstitials in titanium, E Rothchild and M Poschmann and M Asta and DC Chrzan, PHYSICAL REVIEW MATERIALS, 6, 093601 (2022). (DOI: 10.1103/PhysRevMaterials.6.093601) (abstract)
A Modified Embedded-Atom Method Interatomic Potential for the Mg-Mn Binary System, HS Jang and BJ Lee, MATERIALS TRANSACTIONS (2022). (DOI: 10.2320/matertrans.MT- MB2022001) (abstract)
Control of Surface Chemical Reactions through Solid Stiffness, JQ Xi and I Szlufarska, PHYSICAL REVIEW LETTERS, 129, 106101 (2022). (DOI: 10.1103/PhysRevLett.129.106101) (abstract)
Determining a representative element volume for DEM simulations of samples with non-circular particles, P Adesina and C O'Sullivan and T Morimoto and M Otsubo, PARTICUOLOGY, 68, 29-43 (2022). (DOI: 10.1016/j.partic.2021.10.0071674-2001) (abstract)
Phononic Friction in Monolayer/Bilayer Graphene, Y Dong and WB Hui and FM Lian and YS Ding and ZY Rui, TRIBOLOGY LETTERS, 70, 72 (2022). (DOI: 10.1007/s11249-022-01612-4) (abstract)
Dynamic compaction of aluminum with nanopores of varied shape: MD simulations and machine-learning-based approximation of deformation behavior, FT Latypov and EV Fomin and VS Krasnikov and AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 156, 103363 (2022). (DOI: 10.1016/j.ijplas.2022.103363) (abstract)
Entropy of kink pair formation on screw dislocations: an accelerated molecular dynamics study, N Zotov and B Grabowski, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065004 (2022). (DOI: 10.1088/1361-651X/ac7ac9) (abstract)
A first principles study of zirconium grain boundaries, AJ Plowman and CP Race, JOURNAL OF NUCLEAR MATERIALS, 568, 153853 (2022). (DOI: 10.1016/j.jnucmat.2022.153853) (abstract)
Decoding crystal growth kinetics and structural evolution in supercooled ZnSe by molecular dynamics simulation, L Separdar and JP Rino and ED Zanotto, COMPUTATIONAL MATERIALS SCIENCE, 212, 111598 (2022). (DOI: 10.1016/j.commatsci.2022.111598) (abstract)
Formation of stacking fault pyramid in zirconium, Y Liu and CL Xu and XB Tian and WT Jiang and QY Wang and HD Fan, COMPUTATIONAL MATERIALS SCIENCE, 212, 111591 (2022). (DOI: 10.1016/j.commatsci.2022.111591) (abstract)
Elucidating atomistic mechanisms underlying water diffusion in amorphous polymers: An autonomous basin climbing-based simulation method, B Bahtiri and B Arash and R Rolfes, COMPUTATIONAL MATERIALS SCIENCE, 212 (2022). (DOI: 10.1016/j.commatsci.2022.111565) (abstract)
Studying crack propagation along symmetric tilt grain boundary with H segregation in Ni by MD simulation, JW Chen and S Liang and YX Zhu and L Zhao and MS Huang and ZH Li, COMPUTATIONAL MATERIALS SCIENCE, 212, 111569 (2022). (DOI: 10.1016/j.commatsci.2022.111569) (abstract)
Indentation and Scratching with a Rotating Adhesive Tool: A Molecular Dynamics Simulation Study, IA Alhafez and HM Urbassek, TRIBOLOGY LETTERS, 70, 87 (2022). (DOI: 10.1007/s11249-022-01629-9) (abstract)
Experimental and mesoscale simulation studies of micro-mechanical properties of alite mixed with NaCl solutions, YJ Sun and YL Yaphary and CS Poon, CEMENT AND CONCRETE RESEARCH, 159, 106890 (2022). (DOI: 10.1016/j.cemconres.2022.106890) (abstract)
Pinning of extended dislocations in atomically disordered crystals, A Vaid and DA Wei and E Bitzek and S Nasiri and M Zaiser, ACTA MATERIALIA, 236, 118095 (2022). (DOI: 10.1016/j.actamat.2022.118095) (abstract)
Fusion neutrons from femtosecond relativistic laser-irradiated sub- micron aggregates in a rapid expanding jet of supercritical CO2 + CD3OD mixture, TA Semenov and DA Gorlova and MS Dzhidzhoev and KA Ivanov and AV Lazarev and EI Mareev and NV Minaev and DN Trubnikov and IN Tsymbalov and RV Volkov and AB Savel'ev and VM Gordienko, LASER PHYSICS LETTERS, 19, 095401 (2022). (DOI: 10.1088/1612-202X/ac7ecb) (abstract)
Atomistic simulation of martensite decay, A Oila, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 060401 (2022). (DOI: 10.1088/1361-651X/ac72bb) (abstract)
Severe deformation-induced microstructural heterogeneities in Cu64Zr36 metallic glass, XQ Lu and SD Feng and L Li and YH Zhang and XY Wang and ZJ Li and LM Wang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065005 (2022). (DOI: 10.1088/1361-651X/ac7c82) (abstract)
Free energy calculation of crystalline solids using normalizing flows, R Ahmad and W Cai, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065007 (2022). (DOI: 10.1088/1361-651X/ac7f4b) (abstract)
Damage Behavior Between Two Pt(111) Surfaces with Adsorbed Benzene Molecules, X Wang and FL Duan, TRIBOLOGY LETTERS, 70, 89 (2022). (DOI: 10.1007/s11249-022-01631-1) (abstract)
Linear viscoelasticity of nanocolloidal suspensions from probe rheology molecular simulations, DS Devarajan and R Khare, JOURNAL OF RHEOLOGY, 66, 837-852 (2022). (DOI: 10.1122/8.0000445) (abstract)
Tracking Internal Frames of Reference for Consistent Molecular Distribution Functions, R Skanberg and M Falk and M Linares and A Ynnerman and I Hotz, IEEE TRANSACTIONS ON VISUALIZATION AND COMPUTER GRAPHICS, 28, 3126-3137 (2022). (DOI: 10.1109/TVCG.2021.3051632) (abstract)
Quantifying the diverse wave effects in thermal transport of nanoporous graphene, H Wei and Y Hu and H Bao and XL Ruan, CARBON, 197, 18-26 (2022). (DOI: 10.1016/j.carbon.2022.06.011) (abstract)
Short range order of methanol, E Silberstein and G Makov, JOURNAL OF MOLECULAR LIQUIDS, 361, 119590 (2022). (DOI: 10.1016/j.molliq.2022.119590) (abstract)
NiO nanowire-containing heat transfer nanofluids for CSP plants: Experiments and simulations to promote their application, DM De los Santos and I Carrillo-Berdugo and A Dominguez-Nunez and JA Poce-Fatou and D Zorrilla and J Navas, JOURNAL OF MOLECULAR LIQUIDS, 361, 119593 (2022). (DOI: 10.1016/j.molliq.2022.119593) (abstract)
A new insight into the influence of atomic motion on the mechanical properties of polyethylene chains, C Li and HD Jiang and F Hong and KD Bi, CHEMICAL PHYSICS LETTERS, 802, 139769 (2022). (DOI: 10.1016/j.cplett.2022.139769) (abstract)
Molecular dynamics study of phonon thermal transport in borophene with random vacancy defects, DJ Xu and M Zhou and BY Wu and JJ Liu and P Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065008 (2022). (DOI: 10.1088/1361-651X/ac8173) (abstract)
Sintering of alumina nanoparticles: comparison of interatomic potentials, molecular dynamics simulations, and data analysis, S Roy and A Prakash and S Sandfeld, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065009 (2022). (DOI: 10.1088/1361-651X/ac8172) (abstract)
Size effects in stress propagation and dynamics of dislocations: Fe-Ni- Cr steel, Z Koziol, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065010 (2022). (DOI: 10.1088/1361-651X/ac83de) (abstract)
Influence of the interatomic repulsive hardness on the microstructure and dynamics of CuZr metallic glasses, XY Cao and MH Sun, JOURNAL OF MOLECULAR MODELING, 28, 265 (2022). (DOI: 10.1007/s00894-022-05269-7) (abstract)
Investigation on mechanism of ultraprecision three-body polishing of single-crystal silicon carbide with voids by molecular dynamics simulation, HF Dai and WL Wu and W Fan and H Du, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 815 (2022). (DOI: 10.1007/s00339-022-05950-x) (abstract)
Determination of effect of hydrogen on strength of aluminum by MD simulation, A Tigli and H Sahin and KC Dizdar and D Dispinar, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 822 (2022). (DOI: 10.1007/s00339-022-05981-4) (abstract)
Embedding functions for Pt and Pd: recalculation and verification on properties of bulk phases, Pt, Pd, and Pt-Pd nanoparticles, VM Samsonov and AA Romanov and AY Kartoshkin and IV Talyzin and VV Puytov, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 826 (2022). (DOI: 10.1007/s00339-022-05922-1) (abstract)
From normal to anomalous diffusion of water molecules in narrow carbon nanotubes with defects, gases, and salts, YJ Wang and JG Chen, EPL, 139, 51002 (2022). (DOI: 10.1209/0295-5075/ac86f2) (abstract)
Ordered domains in sheared dense suspensions: The link to viscosity and the disruptive effect of friction, A Goyal and E Del Gado and SZ Jones and NS Martys, JOURNAL OF RHEOLOGY, 66, 1055-1065 (2022). (DOI: 10.1122/8.0000453) (abstract)
Phase behaviors of ionic liquids attributed to the dual ionic and organic nature, CY Tang and YT Wang, COMMUNICATIONS IN THEORETICAL PHYSICS, 74, 097601 (2022). (DOI: 10.1088/1572-9494/ac7e2a) (abstract)
Training data selection for accuracy and transferability of interatomic potentials, DMD Zapiain and MA Wood and N Lubbers and CZ Pereyra and AP Thompson and D Perez, NPJ COMPUTATIONAL MATERIALS, 8, 189 (2022). (DOI: 10.1038/s41524-022-00872-x) (abstract)
Coefficient of restitution of sub-10 nm silver nanoparticles on an adhesive surface under repulsive and sticky conditions, M Khodabakhshi and JZ Wen and ZC Tan, EUROPEAN PHYSICAL JOURNAL D, 76, 156 (2022). (DOI: 10.1140/epjd/s10053-022-00483-7) (abstract)
Design of acrylamide-based thermoresponsive copolymer with potential capability for physical network formation in water: a molecular dynamics study, S Rasouli and MR Moghbeli and SM Hashemianzadeh, MATERIALS RESEARCH EXPRESS, 9, 095302 (2022). (DOI: 10.1088/2053-1591/ac8d4e) (abstract)
Effect of spatial heterogeneity on level of rejuvenation in Ni80P20 metallic glass, TC Chen and MKM Nasution and AH Jabbar and SJ Shoja and WA Siswanto and SH Pranoto and D Bokov and R Magizov and YF Mustafa and A Surendar and R Zalilov and A Sviderskiy and A Vorobeva and D Vorobyev and A Alkhayyat, CHINESE PHYSICS B, 31, 096401 (2022). (DOI: 10.1088/1674-1056/ac615e) (abstract)
Controlled Formation of Conduction Channels in Memristive Devices Observed by X-ray Multimodal Imaging, HJ Liu and YQ Dong and M Galib and ZH Cai and L Stan and L Zhang and A Suwardi and J Wu and J Cao and CKI Tan and SKRS Sankaranarayanan and B Narayanan and H Zhou and DD Fong, ADVANCED MATERIALS, 34, 2203209 (2022). (DOI: 10.1002/adma.202203209) (abstract)
A Multistage Analysis of Asphalt Binder Nanocrack Generation and Self- Healing Behavior Based on Molecular Dynamics, HP Xu and WY Xu and XW Zheng and K Cao, POLYMERS, 14, 3581 (2022). (DOI: 10.3390/polym14173581) (abstract)
Molecular Dynamics Simulations of the Interactions between a Hydrolyzed Polyacrylamide with the Face and Edge Surfaces of Molybdenite, L Echeverry-Vargas and D Estrada and L Gutierrez, POLYMERS, 14, 3680 (2022). (DOI: 10.3390/polym14173680) (abstract)
Quasi-water layer sandwiched between hexagonal ice and wall and its influences on the ice tensile stress, QQ Sun and DD Xiao and WQ Zhang and XR Mao, NANOSCALE, 14, 13324-13333 (2022). (DOI: 10.1039/d2nr02042d) (abstract)
Tackling Structural Complexity in Li2S-P2S5 Solid-State Electrolytes Using Machine Learning Potentials, CG Staacke and T Huss and JT Margraf and K Reuter and C Scheurer, NANOMATERIALS, 12, 2950 (2022). (DOI: 10.3390/nano12172950) (abstract)
Thermodynamics of pi-pi Interactions of Benzene and Phenol in Water, D Paik and H Lee and H Kim and JM Choi, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 9811 (2022). (DOI: 10.3390/ijms23179811) (abstract)
Modeling approaches for atmospheric ion-dipole collisions: all-atom trajectory simulations and central field methods, I Neefjes and R Halonen and H Vehkamaki and B Reischl, ATMOSPHERIC CHEMISTRY AND PHYSICS, 22, 11155-11172 (2022). (DOI: 10.5194/acp-22-11155-2022) (abstract)
Effects of Number of Atoms and Doping Concentration on the Structure, Phase Transition, and Crystallization Process of Fe1-x-yNixCoy Alloy: A Molecular Dynamic Study, DN Trong and VC Long and S Talu, APPLIED SCIENCES-BASEL, 12, 8473 (2022). (DOI: 10.3390/app12178473) (abstract)
Exploiting Nanoscale Complexion in LATP Solid-State Electrolyte via Interfacial Mg2+ Doping, S Stegmaier and K Reuter and C Scheurer, NANOMATERIALS, 12, 2912 (2022). (DOI: 10.3390/nano12172912) (abstract)
Partition Constant of Binary Mixtures for the Equilibrium between a Bulk and a Confined Phase, HA Cortes and DA Scherlis and MH Factorovich, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c03532) (abstract)
Hydrodynamic effects on the liquid-hexatic transition of active colloids, G Negro and CB Caporusso and P Digregorio and G Gonnella and A Lamura and A Suma, EUROPEAN PHYSICAL JOURNAL E, 45, 75 (2022). (DOI: 10.1140/epje/s10189-022-00230-1) (abstract)
Coordination polymer design for fast proton conduction: Hybrid atomistic approach based on kinetic Monte Carlo and molecular dynamics methods, AM Iskandarov and T Tada, MATERIALS & DESIGN, 222, 111094 (2022). (DOI: 10.1016/j.matdes.2022.111094) (abstract)
Manipulating the crack path through the surface functional groups of MXenes, Y Chen and SJ Tang and X Yan, NANOSCALE, 14, 14169-14177 (2022). (DOI: 10.1039/d2nr02235d) (abstract)
Cooperative freezing of the L12 ordered domains at the critical cooling temperature of Ni3Fe alloy, A Mangla and G Deo and PA Apte, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2022, 093204 (2022). (DOI: 10.1088/1742-5468/ac8c89) (abstract)
Work and Thermal Fluctuations in Crystal Indentation under Deterministic and Stochastic Thermostats: The Role of System-Bath Coupling, J Varillas and L Rondoni, ENTROPY, 24, 1309 (2022). (DOI: 10.3390/e24091309) (abstract)
A Study of the Critical Velocity of the Droplet Transition from the Cassie to Wenzel State on the Symmetric Pillared Surface, ZL Wu and YQ Li and SH Cui and X Li and ZH Zhou and XB Tian, SYMMETRY-BASEL, 14, 1891 (2022). (DOI: 10.3390/sym14091891) (abstract)
Mesoscale Modeling of Phase Separation Controlled by Hydrosilylation in Polyhydromethylsiloxane (PHMS)-Containing Blends, Y Xiong and CK Choudhury and V Palkar and R Wunderlich and RK Bordia and O Kuksenok, NANOMATERIALS, 12, 3117 (2022). (DOI: 10.3390/nano12183117) (abstract)
Memristive Switching and Density-Functional Theory Calculations in Double Nitride Insulating Layers, SA Khan and F Hussain and D Chung and MK Rahmani and M Ismail and C Mahata and Y Abbas and H Abbas and C Choi and AN Mikhaylov and SA Shchanikov and BD Yang and S Kim, MICROMACHINES, 13, 1498 (2022). (DOI: 10.3390/mi13091498) (abstract)
Grain Boundary Migration as a Self-Healing Mechanism of Tungsten at High Temperature, RX Zheng and LQ Yang and L Zhang, METALS, 12, 1491 (2022). (DOI: 10.3390/met12091491) (abstract)
Evolution of Symmetrical Grain Boundaries under External Strain in Iron Investigated by Molecular Dynamics Method, WX Ma and YB Dong and MS Yu and ZQ Wang and Y Liu and N Gao and LM Dong and XL Wang, METALS, 12, 1448 (2022). (DOI: 10.3390/met12091448) (abstract)
Atomic Diffusion and Crystal Structure Evolution at the Fe-Ti Interface: Molecular Dynamics Simulations, GJ Xiang and X Luo and TX Cao and AK Zhang and H Yu, MATERIALS, 15, 6302 (2022). (DOI: 10.3390/ma15186302) (abstract)
Interfacial Forces in Free-Standing Layers of Melted Polyethylene, from Critical to Nanoscopic Thicknesses, FI Ramirez-Zavaleta and VM Torres- Dominguez and G Viramontes-Gamboa and JL Rivera, POLYMERS, 14, 3865 (2022). (DOI: 10.3390/polym14183865) (abstract)
Molecular Dynamics and Experimental Investigation on the Interfacial Binding Mechanism in the Fe/Cu1-x-Ni-x Bimetallic Interface, GW Zhang and MJ Wang and H Yu and H Xu and A Wan, NANOMATERIALS, 12, 3245 (2022). (DOI: 10.3390/nano12183245) (abstract)
Molecular Dynamics Simulations on Effect of Surface Roughness of Amorphous Substrate on Nucleation in Liquid Al, H Men and ZY Fan, METALS, 12, 1529 (2022). (DOI: 10.3390/met12091529) (abstract)
Deformation Behavior of Two-Phase Gradient Nanograined Fe95Ni5 Alloys under Different Types of Loading, A Korchuganov and D Kryzhevich and K Zolnikov, METALS, 12, 1492 (2022). (DOI: 10.3390/met12091492) (abstract)
Influence of Chromium Atoms on the Shear-Coupled Motion of 110 Symmetric Tilt Grain Boundary in alpha-Iron: Atomic Simulation, ZW Bai and XH Yan and J Yin and HY Hou, METALS, 12, 1451 (2022). (DOI: 10.3390/met12091451) (abstract)
Hydrogen-Induced Dislocation Nucleation and Plastic Deformation of < 001 > and < 1(1)over-bar0 > Grain Boundaries in Nickel, JQ Li and ZY Wu and L Teng and GY Deng and R Wang and C Lu and WD Li and X Huang and Y Liu, MATERIALS, 15, 6503 (2022). (DOI: 10.3390/ma15186503) (abstract)
Dissolution of beta-C2S Cement Clinker: Part 1 Molecular Dynamics (MD) Approach for Different Crystal Facets, KMS Uddin and M Izadifar and N Ukrainczyk and E Koenders and B Middendorf, MATERIALS, 15, 6388 (2022). (DOI: 10.3390/ma15186388) (abstract)
Modelling the impact of argon atoms on a tungsten surface, S Shermukhamedov and M Probst, EUROPEAN PHYSICAL JOURNAL D, 76, 169 (2022). (DOI: 10.1140/epjd/s10053-022-00495-3) (abstract)
An analytical method to quantify the statistics of energy landscapes in random solid solutions, R Jagatramka and C Wang and M Daly, COMPUTATIONAL MATERIALS SCIENCE, 214, 111763 (2022). (DOI: 10.1016/j.commatsci.2022.111763) (abstract)
Enhanced oxygen transport in ionomer films on platinum electrodes via a local electric field, YW Zhang and LH Fan and JQ Wang and H Deng and WY Shi and Q Du and ZJ Hou and K Jiao, JOURNAL OF MATERIALS CHEMISTRY A, 10, 21102-21111 (2022). (DOI: 10.1039/d2ta05667d) (abstract)
Association of atomic clusters and free volume with the viscosity of Fe-C melts, SC Gao and KX Jiao and JL Zhang and XY Fan and YB Zong, CHEMICAL PHYSICS LETTERS, 806, 139983 (2022). (DOI: 10.1016/j.cplett.2022.139983) (abstract)
CHARMM-GUI high-throughput simulator for efficient evaluation of protein-ligand interactions with different force fields, H Guterres and SJ Park and H Zhang and T Perone and J Kim and W Im, PROTEIN SCIENCE, 31, e4413 (2022). (DOI: 10.1002/pro.4413) (abstract)
Insights into carbon monoxide oxidation in supercritical H2O/CO2 mixtures using reactive molecular dynamics simulations, MJ Fan and YJ Lu, JOURNAL OF SUPERCRITICAL FLUIDS, 189, 105727 (2022). (DOI: 10.1016/j.supflu.2022.105727) (abstract)
Atomic Research on the Diffusion Behavior, Mechanical Properties and Fracture Mechanism of Fe/Cu Solid-Liquid Interface, HY Zheng and JW Sun and N Guo and MJ Wang, COATINGS, 12, 1299 (2022). (DOI: 10.3390/coatings12091299) (abstract)
Applications of Molecular Dynamics Simulation in Protein Study, S Sinha and B Tam and S Wang, MEMBRANES, 12, 844 (2022). (DOI: 10.3390/membranes12090844) (abstract)
Mechanical Properties and Deformation Behavior of Superhard Lightweight Nanocrystalline Ceramics, B Jeong and S Lahkar and Q An and KM Reddy, NANOMATERIALS, 12, 3228 (2022). (DOI: 10.3390/nano12183228) (abstract)
Molecular Dynamics Simulation of Fe-Based Metal Powder Oxidation during Laser Powder Bed Fusion, Y Wang and XL Zhou, MATERIALS, 15, 6394 (2022). (DOI: 10.3390/ma15186394) (abstract)
Diffusio-osmosis of oil-CO2 mixture in inorganic nanopores, HW Zhang and D Moh and SH Wang and R Qiao, PHYSICS OF FLUIDS, 34, 092017 (2022). (DOI: 10.1063/5.0110741) (abstract)
Two-step annealing induced structural rejuvenation: A cause for memory effect in metallic glasses, KK Qiu and XD Wang and TD Xu and QP Cao and SQ Ding and DX Zhang and KA Beyer and JZ Jiang, MATERIALS TODAY PHYSICS, 27, 100824 (2022). (DOI: 10.1016/j.mtphys.2022.100824) (abstract)
Study of the inter-diffusion characteristics and cracking resistance of virgin-aged asphalt binders using molecular dynamics simulation, BY Cui and H Wang and XY Gu and DL Hu, CONSTRUCTION AND BUILDING MATERIALS, 351, 128968 (2022). (DOI: 10.1016/j.conbuildmat.2022.128968) (abstract)
High temperature stability and transport characteristics of hydrogen in alumina via multiscale computation, A Sundar and JG Yu and L Qi and MN Cinbiz, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 32345-32357 (2022). (DOI: 10.1016/j.ijhydene.2022.07.123) (abstract)
Local structure analysis of disordered materials via contrast variation in scanning transmission electron microscopy, K Kimoto and M Shiga and S Kohara and J Kikkawa and O Cretu and Y Onodera and K Ishizuka, AIP ADVANCES, 12, 095219 (2022). (DOI: 10.1063/5.0104798) (abstract)
Supercritical transition mechanism of immiscible ethanol/hexadecane droplets, ZY Wang and WH Zhao and L Zhou and GQ Shu and HQ Wei, PHYSICS OF FLUIDS, 34, 092013 (2022). (DOI: 10.1063/5.0109638) (abstract)
Growth Mechanism of Ni-graphene Composite Coating on Mild Steel: A Combined Experimental and Molecular Dynamics Study, RY Zhang and X Xing and JG Liu and G Cui and ZL Li, INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE, 17, 220939 (2022). (DOI: 10.20964/2022.09.40) (abstract)
Lubrication of rough copper with few-layer graphene, JJ Bian and L Nicola, TRIBOLOGY INTERNATIONAL, 173, 107621 (2022). (DOI: 10.1016/j.triboint.2022.107621) (abstract)
Molecular simulations for improved process modeling of an acid gas removal unit, M Yiannourakou and X Rozanska and B Minisini and F de Meyer, FLUID PHASE EQUILIBRIA, 560, 113478 (2022). (DOI: 10.1016/j.fluid.2022.113478) (abstract)
Efficient Flexible Boundary Conditions for Long Dislocations, M Hodapp, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 32, 671-714 (2022). (DOI: 10.4208/cicp.OA-2021-0157) (abstract)
Structural lubricity of physisorbed gold clusters on graphite and its breakdown: Role of boundary conditions and contact lines, HY Gao and MH Muser, FRONTIERS IN CHEMISTRY, 10, 935008 (2022). (DOI: 10.3389/fchem.2022.935008) (abstract)
A computational study on the mechanical properties of Pentahexoctite single-layer: Combining DFT and classical molecular dynamics simulations, WHS Brandao and AL Aguiar and LA Ribeiro and DS Galvao and JM De Sousa, CHEMICAL PHYSICS, 563, 111686 (2022). (DOI: 10.1016/j.chemphys.2022.111686) (abstract)
A combined QTAIM, DFT and molecular dynamics study on the nanoscale dynamical and structural organization of imidazolium-based dicationic ionic liquids, ZO Memar and M Moosavi, JOURNAL OF MOLECULAR LIQUIDS, 365, 120186 (2022). (DOI: 10.1016/j.molliq.2022.120186) (abstract)
Significance of Antisolvents on Solvation Structures Enhancing Interfacial Chemistry in Localized High-Concentration Electrolytes, YZ Wu and AP Wang and Q Hu and HM Liang and H Xu and L Wang and XM He, ACS CENTRAL SCIENCE (2022). (DOI: 10.1021/acscentsci.2c00791) (abstract)
Systematics of vibrational properties of Au nanoparticles: a molecular dynamics approach, DS Bertoldi and AF Guillermet, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 21833-21840 (2022). (DOI: 10.1039/d2cp02486a) (abstract)
Intrinsic Zn Vacancies-Induced Wavelike Tunneling of Phonons and Ultralow Lattice Thermal Conductivity in Zintl Phase Sr2ZnSb2, C Wang and Q Wang and Q Zhang and C Chen and Y Chen, CHEMISTRY OF MATERIALS, 34, 7837-7844 (2022). (DOI: 10.1021/acs.chemmater.2c01430) (abstract)
Effect of interfacial vibrational coupling on surface wettability and water transport, Y Noh and NR Aluru, PHYSICAL REVIEW E, 106, 025106 (2022). (DOI: 10.1103/PhysRevE.106.025106) (abstract)
Molecular dynamics study of the penetration resistance of graphene woven fabrics membrane impacted by nanoparticles, N Mousavi and J Davoodi, COMPUTATIONAL MATERIALS SCIENCE, 214, 111766 (2022). (DOI: 10.1016/j.commatsci.2022.111766) (abstract)
Chemical ordering effect on the radiation resistance of a CoNiCrFeMn high-entropy alloy, YE Li and JP Du and PJ Yu and R Li and S Shinzato and P Qing and S Ogata, COMPUTATIONAL MATERIALS SCIENCE, 214, 111764 (2022). (DOI: 10.1016/j.commatsci.2022.111764) (abstract)
The strain-dependent interfacial thermal resistance at graphene-silicon interface under various deformation conditions, C Li and J Wang and YH Sheng and LA Yang and Y Su, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 198, 123383 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123383) (abstract)
The grain growth and grain boundary migrations during solid-phase sintering of Fe2O3: Experiments and simulations, Q Cheng and YZ Wang and JL Zhang and AN Conejo and ZJ Liu, CHEMICAL ENGINEERING SCIENCE, 262, 118038 (2022). (DOI: 10.1016/j.ces.2022.118038) (abstract)
Unraveling the temperature-dependent plastic deformation mechanisms of polycrystalline Ta implants through numerical analysis of grain boundary dynamics, A Kardani and A Montazeri and HM Urbassek, JOURNAL OF MATERIALS SCIENCE, 57, 16490-16506 (2022). (DOI: 10.1007/s10853-022-07637-3) (abstract)
Vapor Condensation on Bioinspired Hierarchical Nanostructured Surfaces with Hybrid Wettabilities, XB Dai and M Wang and JZ Zhang and GM Xin and XY Wang, LANGMUIR, 38, 11099-11108 (2022). (DOI: 10.1021/acs.langmuir.2c01796) (abstract)
Stabilizing the Unstable: Chromium Coating on NiMo Electrode for Enhanced Stability in Intermittent Water Electrolysis, LY Peng and J Min and A Bendavid and DW Chu and XY Lu and R Amal and ZJ Han, ACS APPLIED MATERIALS & INTERFACES, 14, 40822-40833 (2022). (DOI: 10.1021/acsami.2c09004) (abstract)
Heterostrain-enabled ultrahigh electrostrain in lead-free piezoelectric, W Feng and BC Luo and SS Bian and EK Tian and ZL Zhang and A Kursumovic and JL MacManus-Driscoll and XH Wang and LT Li, NATURE COMMUNICATIONS, 13, 5086 (2022). (DOI: 10.1038/s41467-022-32825-9) (abstract)
Evaluating the performance of ReaxFF potentials for sp(2) carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential, ZG Fthenakis and ID Petsalakis and V Tozzini and NN Lathiotakis, FRONTIERS IN CHEMISTRY, 10, 951261 (2022). (DOI: 10.3389/fchem.2022.951261) (abstract)
Atomic insights into effects of temperature and grain diameter on the micro-deformation mechanism, mechanical properties and sluggish diffusion of nanocrystalline high-entropy alloys, J Jiang and WF Sun and N Luo, MATERIALS TODAY COMMUNICATIONS, 33, 104224 (2022). (DOI: 10.1016/j.mtcomm.2022.104224) (abstract)
High interfacial resistances of CH4 and CO2 transport through Metal- Organic framework 5 (MOF-5), JS Song and L Liu and Y Hong, SEPARATION AND PURIFICATION TECHNOLOGY, 301, 121895 (2022). (DOI: 10.1016/j.seppur.2022.121895) (abstract)
Deformation mechanisms and mechanical properties of nanocrystalline CuxNi100- x alloys during indentation using molecular dynamics, TN Vu and V Pham and TH Fang, MATERIALS TODAY COMMUNICATIONS, 33, 104282 (2022). (DOI: 10.1016/j.mtcomm.2022.104282) (abstract)
Modelling of track formation in nanocrystalline inclusions in Si3N4, RA Rymzhanov and AE Volkov and A Zhalmagambetova and A Zhumazhanova and V Skuratov and AK Dauletbekova and AT Akilbekov, JOURNAL OF APPLIED PHYSICS, 132, 085903 (2022). (DOI: 10.1063/5.0098432) (abstract)
Local collective dynamics at equilibrium BCC crystal-melt interfaces, X Zhang and WL Lu and Z Liang and YS Wang and ST Lv and HT Liang and BB Laird and Y Yang, JOURNAL OF CHEMICAL PHYSICS, 157, 084709 (2022). (DOI: 10.1063/5.0101348) (abstract)
Deep learning-based quasi-continuum theory for structure of confined fluids, HY Wu and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 157, 084121 (2022). (DOI: 10.1063/5.0096481) (abstract)
Carbonaceous soot dispersion characteristic and mechanism in lubricant with effect of dispersants by molecular dynamics simulation and experimental studies, JQ Shi and XB Yi and JY Wang and G Jin and Y Lu and HX Wu and XL Fan, CARBON, 200, 253-263 (2022). (DOI: 10.1016/j.carbon.2022.08.043) (abstract)
Partial disordering and homogeneous melting in multicomponent systems, GY Zhang and X Fan and Q Zhang and QK Li and Y Wu and M Li, ACTA MATERIALIA, 239, 118281 (2022). (DOI: 10.1016/j.actamat.2022.118281) (abstract)
Molecular dynamics of preferential adsorption in mixed alkali-halide electrolytes at graphene electrodes, J Dockal and M Lisal and F Moucka, JOURNAL OF CHEMICAL PHYSICS, 157, 084704 (2022). (DOI: 10.1063/5.0097425) (abstract)
A theoretical insight into phonon heat transport in graphene/biphenylene superlattice nanoribbons: a molecular dynamic study, O Farzadian and MZ Dehaghani and KV Kostas and AH Mashhadzadeh and C Spitas, NANOTECHNOLOGY, 33, 355705 (2022). (DOI: 10.1088/1361-6528/ac733e) (abstract)
Chromatin fiber breaks into clutches under tension and crowding, SM Liu and XC Lin and B Zhang, NUCLEIC ACIDS RESEARCH, 50, 9738-9747 (2022). (DOI: 10.1093/nar/gkac725) (abstract)
Unravelling physical origin of the Bauschinger effect in glassy polymers, PP Zhu and J Lin and R Xiao and HF Zhou, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 168, 105046 (2022). (DOI: 10.1016/j.jmps.2022.105046) (abstract)
A theoretical insight into the mechanical properties and phonon thermal conductivity of biphenylene network structure, AH Mashhadzadeh and MZ Dehaghani and F Molaie and S Fooladapanjeh and O Farzadian and C Spitas, COMPUTATIONAL MATERIALS SCIENCE, 214, 111761 (2022). (DOI: 10.1016/j.commatsci.2022.111761) (abstract)
Effect of GO agglomeration on the mechanical properties of graphene oxide and nylon 66 composites and micromechanical analysis, Q Chen and ZX Guo and F Cheng and GB Chai and YC Li and YB Luan and JG Liang, POLYMER COMPOSITES, 43, 8356-8367 (2022). (DOI: 10.1002/pc.27006) (abstract)
Interaction between two polyelectrolytes in monovalent aqueous salt solutions, X Yang and A Scacchi and H Vahid and M Sammalkorpi and T Ala-Nissila, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 21112-21121 (2022). (DOI: 10.1039/d2cp02066a) (abstract)
Size-dependent shape distributions of platinum nanoparticles, RK Ding and IMP Espinosa and D Loevlie and S Azadehranjbar and AJ Baker and G Mpourmpakis and A Martini and TDB Jacobs, NANOSCALE ADVANCES, 4, 3978-3986 (2022). (DOI: 10.1039/d2na00326k) (abstract)
Ultratough Hydrogen-Bond-Bridged Phosphorene Films, ZF Liu and HP Wang and HQ Cao and D Xie and C Li and HJ Yang and WQ Yao and AK Cheetham, ADVANCED MATERIALS, 34, 2203332 (2022). (DOI: 10.1002/adma.202203332) (abstract)
Roles of amorphous and crystalline regions in determining the optical and electronic properties of donor:acceptor systems comprising poly(3-hexylthiophene) embedded with nitrogen/sulfur-doped graphene quantum dots, D Mombru and M Romero and R Faccio and AW Mombru, POLYMER JOURNAL, 54, 1465-1476 (2022). (DOI: 10.1038/s41428-022-00694-0) (abstract)
A Deep Neural Network Interface Potential for Li-Cu Systems, GM Lai and JY Jiao and C Fang and RQ Zhang and XQ Xu and LY Sheng and Y Jiang and CY Ouyang and JX Zheng, ADVANCED MATERIALS INTERFACES, 9, 2201346 (2022). (DOI: 10.1002/admi.202201346) (abstract)
Tribochemistry of Graphene Oxide/Graphene Confined between Iron Oxide Substrates: Implications for Graphene-Based Lubricants, PJ Wang and FL Duan, ACS APPLIED NANO MATERIALS, 5, 12817-12825 (2022). (DOI: 10.1021/acsanm.2c02697) (abstract)
Why trans and not cis? - Molecular dynamics and DFT study on selective separation of dihaloethene isomers using perethylated pillar5arene, AS Priscilla and S Peters and C Ebenezer and E Varathan and RV Solomon, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 21812-21821 (2022). (DOI: 10.1039/d2cp02367a) (abstract)
A comprehensive picture of roughness evolution in organic crystalline growth: the role of molecular aspect ratio, JT Dull and XY Chen and HM Johnson and MC Otani and F Schreiber and P Clancy and BP Rand, MATERIALS HORIZONS, 9 (2022). (DOI: 10.1039/d2mh00854h) (abstract)
Simulations of graphite boronization: A molecular dynamics study of amorphization resulting from bombardment, A Rau and S Jubin and JR Vella and ID Kaganovich, FRONTIERS IN PHYSICS, 10, 933494 (2022). (DOI: 10.3389/fphy.2022.933494) (abstract)
Leveraging Theory for Enhanced Machine Learning, DJ Audus and A McDannald and B DeCost, ACS MACRO LETTERS (2022). (DOI: 10.1021/acsmacrolett.2c00369) (abstract)
Linking inherent anisotropy with liquefaction phenomena of granular materials by means of DEM analysis, M Otsubo and S Chitravel and R Kuwano and KJ Hanley and H Kyokawa and J Koseki, SOILS AND FOUNDATIONS, 62, 101202 (2022). (DOI: 10.1016/j.sandf.2022.101202) (abstract)
Highly-selective MOF-303 membrane for alcohol dehydration, JY Lai and TY Wang and CL Zou and JJ Chen and LC Lin and DY Kang, JOURNAL OF MEMBRANE SCIENCE, 661, 120879 (2022). (DOI: 10.1016/j.memsci.2022.120879) (abstract)
Temperature Effects in Flexible Adsorption Processes for Amorphous Microporous Polymers, WJ Morgan and DM Anstine and CM Colina, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6354-6365 (2022). (DOI: 10.1021/acs.jpcb.2c04543) (abstract)
Impact of Polydopamine Nanoparticle Surface Pattern and Roughness on Interactions with Poly(ethylene glycol) in Aqueous Solution: A Multiscale Modeling and Simulation Study, U Kapoor and A Jayaraman, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6301-6313 (2022). (DOI: 10.1021/acs.jpcb.2c03151) (abstract)
Computational Modeling of Molecular Mechanics for the Experimentally Inclined, AT Kleinschmidt and AX Chen and TA Pascal and DJ Lipomi, CHEMISTRY OF MATERIALS, 34, 7620-7634 (2022). (DOI: 10.1021/acs.chemmater.2c00292) (abstract)
Graphene Oxide-Induced Substantial Strengthening of High-Entropy Alloy Revealed by Micropillar Compression and Molecular Dynamics Simulation, W Zhang and HC Xie and ZC Ma and HW Zhao and LQ Ren, RESEARCH, 2022, 9839403 (2022). (DOI: 10.34133/2022/9839403) (abstract)
Shining (Infrared) Light on the Hofmeister Series: Driving Forces for Changes in the Water Vibrational Spectra in Alkali-Halide Salt Solutions, AK Borkowski and WH Thompson, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6700-6712 (2022). (DOI: 10.1021/acs.jpcb.2c03957) (abstract)
Coarse-Graining of Imaginary Time Feynman Path Integrals: Inclusion of Intramolecular Interactions and Bottom-up Force-Matching, WH Ryu and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 6004-6019 (2022). (DOI: 10.1021/acs.jpca.2c04349) (abstract)
Measuring Local Atomic Structure Variations through the Depth of Ultrathin (< 20 nm) ALD Aluminum Oxide: Implications for Lithium-Ion Batteries, NC Paranamana and R Gettler and H Koenig and S Montgomery- Smith and XQ He and MJ Young, ACS APPLIED NANO MATERIALS, 5, 12582-12591 (2022). (DOI: 10.1021/acsanm.2c02312) (abstract)
Plasma-assisted self-assembled monolayers for reducing thermal resistance across graphite films/polymer interfaces, YX Zhang and T Liang and ZQ Ye and S Gao and M Han and XL Zeng and P Zhang, COMPOSITES SCIENCE AND TECHNOLOGY, 229, 109690 (2022). (DOI: 10.1016/j.compscitech.2022.109690) (abstract)
Manipulating the percolated network of nanorods in polymer matrix by adding non-conductive nanospheres: A molecular dynamics simulation, HY Wu and RB Ma and YM Wang and XY Zhao and LQ Zhang and YY Gao, COMPOSITES SCIENCE AND TECHNOLOGY, 229, 109694 (2022). (DOI: 10.1016/j.compscitech.2022.109694) (abstract)
Dynamic and kinetic properties of point defects in gamma U-10Mo: a molecular dynamics study, A Ullah and QY Wang and YS Song, RADIATION EFFECTS AND DEFECTS IN SOLIDS (2022). (DOI: 10.1080/10420150.2022.2113079) (abstract)
Physical Insight into the Conditions Required in the Solid-Phase Molecular Self-Assembly of SDS Revealed by Coarse-Grained Molecular Dynamics Simulation, XY Dou and HJ Jin and TY Wu and JB Huang and B Zhang and ZR Liu and T Chen and Y Yan, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6345-6353 (2022). (DOI: 10.1021/acs.jpcb.2c04421) (abstract)
Effect of anisotropy on the formation of active particle films, TC Rebocho and M Tasinkevych and CS Dias, PHYSICAL REVIEW E, 106, 024609 (2022). (DOI: 10.1103/PhysRevE.106.024609) (abstract)
Geometrically necessary dislocation fingerprints of dislocation loop absorption at grain boundaries, LM Woryk and SC He and EM Hopkins and CY Hung and J Han and DJ Srolovitz and J Marian and ML Taheri, PHYSICAL REVIEW MATERIALS, 6, 083804 (2022). (DOI: 10.1103/PhysRevMaterials.6.083804) (abstract)
Rapid water dynamics structures the OH-stretching spectra of solitary water in ionic liquids and dipolar solvents, S Palchowdhury and K Mukherjee and M Maroncelli, JOURNAL OF CHEMICAL PHYSICS, 157, 084502 (2022). (DOI: 10.1063/5.0107348) (abstract)
ELECTRODE: An electrochemistry package for atomistic simulations, LJV Ahrens-Iwers and M Janssen and SR Tee and RH Meissner, JOURNAL OF CHEMICAL PHYSICS, 157, 084801 (2022). (DOI: 10.1063/5.0099239) (abstract)
Computational Design of Extraordinarily Stable Peptide Structures through Side-Chain-Locked Knots, HQ Zhu and FJ Tian and L Sun and YJ Zhu and QY Qiu and L Dai, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 7741-7748 (2022). (DOI: 10.1021/acs.jpclett.2c023857741J) (abstract)
Controlling the Mobility of Ionic Liquids in the Nanopores of MOFs by Adjusting the Pore Size: From Conduction Collapse by Mutual Pore Blocking to Unhindered Ion Transport, ZJ Zhang and MD Liu and C Li and W Wenzel and L Heinke, SMALL, 18, 2200602 (2022). (DOI: 10.1002/smll.202200602) (abstract)
Oriented Thiophene-Extended Benzotrithiophene Covalent Organic Framework Thin Films: Directional Electrical Conductivity, L Frey and JF Pohls and M Hennemann and A Mahringer and S Reuter and T Clark and RT Weitz and DD Medina, ADVANCED FUNCTIONAL MATERIALS, 32, 2205949 (2022). (DOI: 10.1002/adfm.202205949) (abstract)
Role of Charge Content in the Two-Step Deswelling of Poly(N-isopropylacrylamide)-Based Microgels, R Elancheliyan and G Del Monte and E Chauveau and S Sennato and E Zaccarelli and D Truzzolillo, MACROMOLECULES, 55, 7526-7539 (2022). (DOI: 10.1021/acs.macromol.2c00995) (abstract)
Effect of Tethering Anions in Block Copolymer Electrolytes via Molecular Dynamics Simulations, MD Fan and KH Shen and LM Hall, MACROMOLECULES, 55, 7945-7955 (2022). (DOI: 10.1021/acs.macromol.2c01309) (abstract)
Brittle-ductile transition and nano-surface generation in diamond turning of single-crystal germanium, GQ Zhang and JH Han and YB Chen and JP Wang and HT Wang, JOURNAL OF MANUFACTURING PROCESSES, 82, 628-645 (2022). (DOI: 10.1016/j.jmapro.2022.08.028) (abstract)
Diminished Diffusion in the Aged Hydrated Gels of Irradiated Borosilicate Glasses, AM Jan and NMA Krishnan, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04623) (abstract)
Cohesion properties and irradiation tolerance of W-Fe graded interfaces from molecular dynamics simulation, L Chen and Q Wang and L Wang and HR Gong, JOURNAL OF NUCLEAR MATERIALS, 570, 153986 (2022). (DOI: 10.1016/j.jnucmat.2022.153986) (abstract)
Controllable and Gradient Wettability of Bilayer Two-Dimensional Materials Regulated by Interlayer Distance, HF Ye and CG Yin and J Wang and YG Zheng, ACS APPLIED MATERIALS & INTERFACES (2022). (DOI: 10.1021/acsami.2c08282) (abstract)
Investigation of fullerene motion on thermally activated gold substrates with different shapes, A Shamloo and MA Bakhtiari and M Tohidloo and S Seifi, SCIENTIFIC REPORTS, 12, 14397 (2022). (DOI: 10.1038/s41598-022-18730-7) (abstract)
Anisotropic thermal transport in twisted bilayer graphene, WX Liu and Y Hong and JC Zhang and YA Yue, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 21722-21728 (2022). (DOI: 10.1039/d2cp01896a) (abstract)
Mechanical behavior and micro-mechanism of carbon nanotube networks under friction, TX Hu and GA Qian and XQ Wu and C Wang, CARBON, 200, 108-115 (2022). (DOI: 10.1016/j.carbon.2022.08.042) (abstract)
Controlled growth of large-area monolayer graphene on Ni (110) facet: Insight from molecular dynamics simulation, SD Chen and QS Bai and HF Wang and YH Dou and WM Guo, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 144, 115465 (2022). (DOI: 10.1016/j.physe.2022.115465) (abstract)
Penetration of linear chains into semiflexible knotted rings in linear- ring blends, FC Guo and JX Wu and ZY Yang and K Li and LX Zhang, POLYMER, 256, 125248 (2022). (DOI: 10.1016/j.polymer.2022.125248) (abstract)
Effect of irradiation defects on the plastic slip of {112} grain boundary: Atomic scale study, N Kvashin and D Terentyev and A Serra and N Anento, COMPUTATIONAL MATERIALS SCIENCE, 214, 111739 (2022). (DOI: 10.1016/j.commatsci.2022.111739) (abstract)
Microstructure evolution of Si nanoparticles during the melting process: Insights from molecular dynamics simulation, TH Gao and Z Zhang and Q Chen and J Huang and LX Li and Q Xie and QQ Xiao and Y Gao and YT Liu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 152, 107038 (2022). (DOI: 10.1016/j.mssp.2022.107038) (abstract)
Energy storage under high-rate compression of single crystal tantalum, JC Stimac and N Bertin and JK Mason and VV Bulatov, ACTA MATERIALIA, 239, 118253 (2022). (DOI: 10.1016/j.actamat.2022.118253) (abstract)
Mechanical properties, failure mechanisms, and scaling laws of bicontinuous nanoporous metallic glasses, C Liu and SY Yuan and J Im and FPJ de Barros and SF Masri and PS Branicio, ACTA MATERIALIA, 239, 118255 (2022). (DOI: 10.1016/j.actamat.2022.118255) (abstract)
Patterns in 2D core-softened systems: From sphere to dumbbell colloids, TPO Nogueira and JR Bordin, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 605, 128048 (2022). (DOI: 10.1016/j.physa.2022.128048) (abstract)
Efficient lattice Green's function method for bounded domain problems, A Gupta and M Hodapp and WA Curtin, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 123, 5854-5883 (2022). (DOI: 10.1002/nme.7091) (abstract)
Critical Percolation Threshold for Solvation-Site Connectivity in Polymer Electrolyte Mixtures br, D Sharon and CT Deng and P Bennington and MA Webb and SN Patel and JJ de Pablo and PF Nealey, MACROMOLECULES, 55, 7212-7221 (2022). (DOI: 10.1021/acs.macromol.2c00988) (abstract)
Numerical simulation of functioning a silicene anode of a lithium-ion battery, AY Galashev, JOURNAL OF COMPUTATIONAL SCIENCE, 64, 101835 (2022). (DOI: 10.1016/j.jocs.2022.101835) (abstract)
Development of a monoethanolamine/n-butanol biphasic solution with tunable phase separation for CO2 absorption via combined experimental and computational study: Role of solvation environment, phase separation mechanism, QL Luo and SM Hong and HX Gao and YY Li and N Wang and GS Hwang and B Yoon and ZW Liang, SEPARATION AND PURIFICATION TECHNOLOGY, 301, 121861 (2022). (DOI: 10.1016/j.seppur.2022.121861) (abstract)
Ultralong mean free path phonons in HKUST-1 and their scattering by water adsorbates, HZ Fan and C Yang and YG Zhou, PHYSICAL REVIEW B, 106, 085417 (2022). (DOI: 10.1103/PhysRevB.106.085417) (abstract)
Metal-organic framework MIL-100(Fe) as a promising sensor for COVID-19 biomarkers detection, N Yodsin and K Sriphumrat and P Mano and K Kongpatpanich and S Namuangruk, MICROPOROUS AND MESOPOROUS MATERIALS, 343, 112187 (2022). (DOI: 10.1016/j.micromeso.2022.112187) (abstract)
Stacking and Twisting of Freestanding Complex Oxide Thin Films, Y Li and C Xiang and FM Chiabrera and S Yun and HW Zhang and DJ Kelly and RT Dahm and CKR Kirchert and TE Le Cozannet and F Trier and DV Christensen and TJ Booth and SB Simonsen and S Kadkhodazadeh and TS Jespersen and N Pryds, ADVANCED MATERIALS, 34, 2203187 (2022). (DOI: 10.1002/adma.202203187) (abstract)
Molecular Simulations of Thermomechanical Properties of Epoxy- Amine Resins, M Orselly and J Devemy and A Bouvet-Marchand and A Dequidt and C Loubat and P Malfreyt, ACS OMEGA, 7, 30040-30050 (2022). (DOI: 10.1021/acsomega.2c03071) (abstract)
Conduction Mechanism in Graphene Oxide Membranes with Varied Water Content: From Proton Hopping Dominant to Ion Diffusion Dominant, L Zhang and Z Liu and CX Yang and VG Sakai and M Tyagi and L Hong, ACS NANO, 16, 13771-13782 (2022). (DOI: 10.1021/acsnano.2c00686) (abstract)
Nanoconfinement matters in humidified CO2 interaction with metal silicates, S Zare and KMS Uddin and A Funk and QRS Miller and MJA Qomi, ENVIRONMENTAL SCIENCE-NANO, 9, 3766-3779 (2022). (DOI: 10.1039/d2en00148a) (abstract)
Atomistic scale behaviors of intergranular crack propagation along twist grain boundary in iron under dynamic loading, ZF Zhao and B Safaei and YF Wang and YW Liu and FL Chu and YG Wei, ENGINEERING FRACTURE MECHANICS, 273, 108731 (2022). (DOI: 10.1016/j.engfracmech.2022.108731) (abstract)
Effectiveness of surface treatment on rubber particles towards compressive strength of rubber concrete: A numerical study on rubber- cement interface, JT Kang and YS Liu and JL Yuan and CP Chen and L Wang and ZC Yu, CONSTRUCTION AND BUILDING MATERIALS, 350, 128820 (2022). (DOI: 10.1016/j.conbuildmat.2022.128820) (abstract)
Subsurface damage minimization of KDP crystals, SY Yang and LC Zhang and ZH Wu, APPLIED SURFACE SCIENCE, 604, 154592 (2022). (DOI: 10.1016/j.apsusc.2022.154592) (abstract)
Hydrogen-enhanced grain boundary vacancy stockpiling causes transgranular to intergranular fracture transition, Y Ding and HY Yu and MC Lin and K Zhao and SB Xiao and A Vinogradov and LJ Qiao and M Ortiz and JY He and ZL Zhang, ACTA MATERIALIA, 239, 118279 (2022). (DOI: 10.1016/j.actamat.2022.118279) (abstract)
SAFARI-A low and hyperthermal energy ion scattering simulation, PR Johnson and CE Sosolik, COMPUTER PHYSICS COMMUNICATIONS, 280, 108479 (2022). (DOI: 10.1016/j.cpc.2022.108479) (abstract)
Study on phonon lifetime in bulk silicon-germanium through observation of acoustic phonon spectra broadening by inelastic x-ray scattering, R Yokogawa and Y Arai and I Yonenaga and M Tomita and SYY Chung and H Uchiyama and T Watanabe and A Ogura, APPLIED PHYSICS LETTERS, 121, 082105 (2022). (DOI: 10.1063/5.0095774) (abstract)
Graphene/biphenylene heterostructure: Interfacial thermal conduction and thermal rectification, K Ren and Y Chen and HS Qin and WL Feng and G Zhang, APPLIED PHYSICS LETTERS, 121, 082203 (2022). (DOI: 10.1063/5.0100391) (abstract)
Structural and electrocatalytic properties of copper clusters: A study via deep learning and first principles, XN Wang and HD Wang and QQ Luo and JL Yang, JOURNAL OF CHEMICAL PHYSICS, 157, 074304 (2022). (DOI: 10.1063/5.0100505) (abstract)
Investigation of membrane fouling phenomenon using molecular dynamics simulations: A review, YQ Ma and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 661, 120874 (2022). (DOI: 10.1016/j.memsci.2022.120874) (abstract)
Studying the effects of hydrogen on dislocation mobility and multiplication in nickel by phase-field method, ZQ Zheng and S Liang and MS Huang and L Zhao and YX Zhu and ZH Li, MECHANICS OF MATERIALS, 173, 104443 (2022). (DOI: 10.1016/j.mechmat.2022.104443) (abstract)
Rapid mechanical property prediction and de novo design of three- dimensional spider webs through graph and GraphPerceiver neural networks, W Lu and ZZ Yang and MJ Buehler, JOURNAL OF APPLIED PHYSICS, 132, 074703 (2022). (DOI: 10.1063/5.0097589) (abstract)
Effects of undercooling on atomic crystallization behaviors and growth mechanisms of pure metals, ZZ Yan and B Xu and FF Wang and JF Li and LT Kong, JOURNAL OF APPLIED PHYSICS, 132, 075301 (2022). (DOI: 10.1063/5.0098537) (abstract)
Effect of amorphous phase on the migration mechanism of basal/prismatic interface in Mg alloys, R Shi and HY Song and L Han, JOURNAL OF APPLIED PHYSICS, 132, 081104 (2022). (DOI: 10.1063/5.0097648) (abstract)
Strain-dependent elastic asymmetry of alkylthiol-coated gold superlattices: An atomistic molecular dynamics study, XP Liu and KZ Xu and Y Ni and P Lu and GF Wang and LH He, JOURNAL OF APPLIED PHYSICS, 132, 075104 (2022). (DOI: 10.1063/5.0091345) (abstract)
Inelastic phonon transport across atomically sharp metal/semiconductor interfaces, QS Li and F Liu and S Hu and HF Song and SS Yang and HL Jiang and T Wang and YK Koh and CY Zhao and FY Kang and JQ Wu and XK Gu and B Sun and XQ Wang, NATURE COMMUNICATIONS, 13, 4901 (2022). (DOI: 10.1038/s41467-022-32600-w) (abstract)
Manipulating the mechanical properties of cis-polyisoprene nanocomposites via molecular dynamics simulation, QH Chen and WH Huang and PW Duan and TK Yue and LQ Zhang and XH Wu and J Liu, POLYMER, 256, 125233 (2022). (DOI: 10.1016/j.polymer.2022.125233) (abstract)
Improving electric field strength of interfacial electric double layer and cycle stability of Li-ion battery via LiCl additive, P Wang and JJ Zhang and F Xu and J Wang and JN Li and Y Shen and CL Li and XC Cui and SY Li, ELECTROCHIMICA ACTA, 429, 141060 (2022). (DOI: 10.1016/j.electacta.2022.141060) (abstract)
Cryogenic thermal cycling rejuvenation in metallic glasses: Structural and mechanical assessment, N Amigo, JOURNAL OF NON-CRYSTALLINE SOLIDS, 596, 121850 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121850) (abstract)
Diffusion and thermo-driven migration of silver, palladium, and ruthenium nanoparticles in cubic SiC matrix using molecular dynamics, Q Wang and N Gui and XX Zhang and XT Yang and JY Tu and SY Jiang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 197, 123359 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123359) (abstract)
Molecular simulation study on CO2 separation performance of GO/ionic liquid membrane, XS Meng and TM Fang and GH Zhou and P Wang and XM Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 197, 123360 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123360) (abstract)
Boron carbide nanopillars under impact loading: Mechanical response and amorphous bands formation mechanism, XM Li and XY Yang and H Mei and LS Liu and S Xu and JY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 214, 111746 (2022). (DOI: 10.1016/j.commatsci.2022.111746) (abstract)
Thermodynamic and mass transport properties of R1234ze(E) and R32 mixtures at the liquid-vapor interface: A molecular dynamics study, SY Cai and XX Li and L Yu and L Zhang and ER Huo, JOURNAL OF MOLECULAR LIQUIDS, 365, 120112 (2022). (DOI: 10.1016/j.molliq.2022.120112) (abstract)
Investigation of the effect of Berkovich and Cube Corner indentations on the mechanical behavior of fused silica using molecular dynamics and finite element simulation, H Liang and S Saber-Samandari and MYPM Yusof and MHM Esfahani and M Shahgholi and M Hekmatifar and R Sabetvand and A Khandan and D Toghraie, CERAMICS INTERNATIONAL, 48, 28781-28789 (2022). (DOI: 10.1016/j.ceramint.2021.12.201) (abstract)
Accurate large-scale simulations of siliceous zeolites by neural network potentials, A Erlebach and P Nachtigall and L Grajciar, NPJ COMPUTATIONAL MATERIALS, 8, 174 (2022). (DOI: 10.1038/s41524-022-00865-w) (abstract)
Atomistic Simulation Informs Interface Engineering of Nanoscale LiCoO2, S Dahl and T Aoki and A Banerjee and BP Uberuaga and RHR Castro, CHEMISTRY OF MATERIALS, 34, 7788-7798 (2022). (DOI: 10.1021/acs.chemmater.2c01246) (abstract)
Solution properties of spherical gold nanoparticles with grafted DNA chains from simulation and theory, F Vargas-Lara and FW Starr and JF Douglas, NANOSCALE ADVANCES, 4, 4144-4161 (2022). (DOI: 10.1039/d2na00377e) (abstract)
A novel method to predict nanofilm morphology on arbitrary- topographical substrate, Y Ma and B Ding and YL Chen and DS Wen, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 232, 107621 (2022). (DOI: 10.1016/j.ijmecsci.2022.107621) (abstract)
Fluctuations and power-law scaling of dry, frictionless granular rheology near the hard-particle limit, AP Santos and I Srivastava and LE Silbert and JB Lechman and GS Grest, PHYSICAL REVIEW FLUIDS, 7, 084303 (2022). (DOI: 10.1103/PhysRevFluids.7.084303) (abstract)
High-order harmonic generation in semiconductors driven at near- and mid-infrared wavelengths, D Freeman and A Kheifets and S Yamada and A Yamada and K Yabana, PHYSICAL REVIEW B, 106, 075202 (2022). (DOI: 10.1103/PhysRevB.106.075202) (abstract)
Transient nature of fast relaxation in metallic glass, L Zella and J Moon and D Keffer and T Egami, ACTA MATERIALIA, 239, 118254 (2022). (DOI: 10.1016/j.actamat.2022.118254) (abstract)
An atomistic study of the thermal and anti-thermal behavior of incoherent twin step migration under an elastic energy driving force, TT He and HX Xie and GB Wei and GH Lu, COMPUTATIONAL MATERIALS SCIENCE, 214, 111748 (2022). (DOI: 10.1016/j.commatsci.2022.111748) (abstract)
Determination of layer charge density in expandable phyllosilicates with alkylammonium ions: A combined experimental and theoretical assessment of the method, B Lanson and P Mignon and M Velde and A Bauer and M Lanson and N Findling and CP del Valle, APPLIED CLAY SCIENCE, 229, 106665 (2022). (DOI: 10.1016/j.clay.2022.106665) (abstract)
Overcoming strength-ductility trade-off in high-entropy alloys by tuning chemical short-range order and grain size, S Guo and S Sui and M Wang and XH Hao and H Chen and CZ Wang and BX Huang and X Lin, INTERMETALLICS, 150, 107693 (2022). (DOI: 10.1016/j.intermet.2022.107693) (abstract)
High-performance piezoelectric composites via beta phase programming, YJ Su and WX Li and XX Cheng and YH Zhou and S Yang and X Zhang and CX Chen and TN Yang and H Pan and GZ Xie and GR Chen and X Zhao and X Xiao and B Li and HL Tai and YD Jiang and LQ Chen and F Li and J Chen, NATURE COMMUNICATIONS, 13, 4867 (2022). (DOI: 10.1038/s41467-022-32518-3) (abstract)
Mechanical and thermal properties of carbon-based low-dimensional materials, AL Eaton and M Fielder and AK Nair, MRS BULLETIN (2022). (DOI: 10.1557/s43577-022-00325-2) (abstract)
Manipulating Conjugated Polymer Backbone Dynamics through Controlled Thermal Cleavage of Alkyl Side Chains, HY Zhao and JJ Shanahan and S Samson and ZF Li and GR Ma and N Prine and LK Galuska and YF Wang and WJ Xia and W You and XD Gu, MACROMOLECULAR RAPID COMMUNICATIONS, 43, 2200533 (2022). (DOI: 10.1002/marc.202200533) (abstract)
Continuum Modeling with Functional Lennard-Jones Parameters for Methane Storage inside Various Carbon Nanostructures, K Stevens and N Thamwattana and T Tran-Duc, ACS OMEGA, 7, 29773-29786 (2022). (DOI: 10.1021/acsomega.2c02485) (abstract)
Phase Volume Fraction-Dependent Strengthening in a Nano- Laminated Dual-Phase High-Entropy Alloy, C Huang and Y Yao and SH Chen, ACS OMEGA, 7, 29675-29683 (2022). (DOI: 10.1021/acsomega.2c02027) (abstract)
FieldPerceiver: Domain agnostic transformer model to predict multiscale physical fields and nonlinear material properties through neural ologs, MJ Buehler, MATERIALS TODAY, 57, 9-25 (2022). (DOI: 10.1016/j.mattod.2022.05.020) (abstract)
JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force Fields, MC Kaymak and A Rahnamoun and KA O'Hearn and ACT van Duin and KMM Jr and HM Aktulga, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00363) (abstract)
Concentration dependent interfacial chemistry of the NaOH(aq): gibbsite interface, W Liu and M Pouvreau and AG Stack and XN Yang and AE Clark, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 20998-21008 (2022). (DOI: 10.1039/d2cp01997c) (abstract)
Functional complexed zincate ions enable dendrite-free long cycle alkaline zinc-based flow batteries, LP Zhi and TY Li and XQ Liu and ZZ Yuan and XF Li, NANO ENERGY, 102, 107697 (2022). (DOI: 10.1016/j.nanoen.2022.107697) (abstract)
A multiscale approach to modeling the frictional behavior of the materials produced by additive manufacturing technologies, A Smolin and E Shilko and A Grigoriev and E Moskvichev and A Fillipov and N Shamarin and A Dmitriev and A Nikonov and E Kolubaev, CONTINUUM MECHANICS AND THERMODYNAMICS (2022). (DOI: 10.1007/s00161-022-01135-2) (abstract)
Solvation Structure, Dynamics, and Charge Transfer Kinetics of Cu2+ and Cu+ in Choline Chloride Ethylene Glycol Electrolytes, Y Zhang and JM Klein and R Akolkar and BE Gurkan and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c04798) (abstract)
Stability and distortion of fcc LaH10 with path-integral molecular dynamics, KK Ly and DM Ceperley, PHYSICAL REVIEW B, 106, 054106 (2022). (DOI: 10.1103/PhysRevB.106.054106) (abstract)
Epoxy composite with metal-level thermal conductivity achieved by synergistic effect inspired by lamian noodles, MH Li and LH Li and YP Chen and Y Qin and XZ Wei and XD Kong and ZB Zhang and SY Xiong and H Do and JC Greer and ZB Pan and XX Shui and T Cai and W Dai and K Nishimura and CT Lin and N Jiang and JH Yu, COMPOSITES SCIENCE AND TECHNOLOGY, 228, 109677 (2022). (DOI: 10.1016/j.compscitech.2022.109677) (abstract)
Local Thermodynamic Description of Isothermal Single-Phase Flow in Simple Porous Media, O Galteland and MT Rauter and MS Bratvold and TT Trinh and D Bedeaux and S Kjelstrup, TRANSPORT IN POROUS MEDIA, 145, 153-173 (2022). (DOI: 10.1007/s11242-022-01844-x) (abstract)
Individual cascade annealing in BCC tungsten: effects of size and spatial distributions of defects, LM Wei and CG Zhang and QR Zheng and Z Zeng and YG Li, RSC ADVANCES, 12, 23176-23182 (2022). (DOI: 10.1039/d2ra04138c) (abstract)
Collisions between CO, CO2, H2O and Ar ice nanoparticles compared by molecular dynamics simulation, ML Nietiadi and Y Rosandi and EM Bringa and HM Urbassek, SCIENTIFIC REPORTS, 12, 13858 (2022). (DOI: 10.1038/s41598-022-18039-5) (abstract)
Room temperature bilayer water structures on a rutile TiO2(110) surface: hydrophobic or hydrophilic?, MY Qu and G Huang and XY Liu and XC Nie and CH Qi and HB Wang and J Hu and HP Fang and Y Gao and WT Liu and JS Francisco and CL Wang, CHEMICAL SCIENCE, 13, 10546-10554 (2022). (DOI: 10.1039/d2sc02047e) (abstract)
Molecular dynamics simulations for mechanical properties of the monolayer PtS2 with line defect, X Chang and YY Ji and MM Jia and HC Li, COMPUTATIONAL MATERIALS SCIENCE, 214, 111734 (2022). (DOI: 10.1016/j.commatsci.2022.111734) (abstract)
Towards predictive design of electrolyte solutions by accelerating ab initio simulation with neural networks, JJ Zhang and J Pagotto and TT Duignan, JOURNAL OF MATERIALS CHEMISTRY A, 10, 19560-19571 (2022). (DOI: 10.1039/d2ta02610d) (abstract)
Fluid flow at interfaces driven by thermal gradients, P Anzini and Z Filiberti and A Parola, PHYSICAL REVIEW E, 106, 024116 (2022). (DOI: 10.1103/PhysRevE.106.024116) (abstract)
A novel atomic J-integral concept beyond conventional fracture mechanics, PF Jia and K Huang and HJ Yu and T Shimada and LC Guo and T Kitamura, THEORETICAL AND APPLIED FRACTURE MECHANICS, 121, 103531 (2022). (DOI: 10.1016/j.tafmec.2022.103531) (abstract)
Nano-sized single-asperity friction behavior: Insight from molecular dynamics simulations, WZ Xie and C Liu and GC Huang and DX Jiang and JF Jin, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 96, 104760 (2022). (DOI: 10.1016/j.euromechsol.2022.104760) (abstract)
Homogeneous ice nucleation in an ab initio machine-learning model of water, PM Piaggi and J Weis and AZ Panagiotopoulos and PG Debenedetti and R Car, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2207294119 (2022). (DOI: 10.1073/pnas.2207294119) (abstract)
Understanding of water desalination in two-dimensional porous membrane via molecular dynamics, JX Liu and XH Liu and WQ Tao and Z Li and H Xu, JOURNAL OF MOLECULAR LIQUIDS, 360, 119408 (2022). (DOI: 10.1016/j.molliq.2022.1194080) (abstract)
Atomistic simulation of phonon heat transport across metallic vacuum nanogaps, YY Guo and C Adessi and M Cobian and S Merabia, PHYSICAL REVIEW B, 106, 085403 (2022). (DOI: 10.1103/PhysRevB.106.085403) (abstract)
Molecular dynamics study of nanoscale boiling on double layered porous meshed surfaces with gradient porosity, S Ahmad and SA Khan and HM Ali and XY Huang and JY Zhao, APPLIED NANOSCIENCE, 12, 2997-3006 (2022). (DOI: 10.1007/s13204-022-02568-6) (abstract)
Nanoscale Diamane Spiral Spring for High Mechanical Energy Storage, HF Zhan and B Dong and G Zhang and CF Lu and YT Gu, SMALL, 18, 2203887 (2022). (DOI: 10.1002/smll.202203887) (abstract)
Lamellar Domain Spacing of Symmetric Linear, Ring, and Four-Arm- Star Block Copolymer Blends, T Murashima and T Kawakatsu and K Hagita, MACROMOLECULES, 55, 8021-8031 (2022). (DOI: 10.1021/acs.macromol.2c00500) (abstract)
Janus Nanoparticle and Surfactant Effects on Oil Drop Migration in Water under Shear, TXD Nguyen and S Razavi and DV Papavassiliou, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6314-6323 (2022). (DOI: 10.1021/acs.jpcb.2c03670) (abstract)
Molecular Dynamics Simulation of the Nascent Polyethylene Crystallization in Confined Space: Nucleation and Lamella Orientation, SY Chen and W Chen and Y Ren and JY Sun and JD Wang and YR Yang, MACROMOLECULES, 55, 7368-7379 (2022). (DOI: 10.1021/acs.macromol.2c01098) (abstract)
Strengthening effect of high-entropy alloys endowed by monolayer graphene, HC Xie and ZC Ma and W Zhang and HW Zhao and LQ Ren, MATERIALS TODAY PHYSICS, 27, 100800 (2022). (DOI: 10.1016/j.mtphys.2022.100800) (abstract)
Friction-induced motion evolution of reduced graphene oxide-Al2O3 at contact interface to achieve superior lubrication performance, CL Wang and JL Sun and JQ He and CL Ge, APPLIED SURFACE SCIENCE, 604, 154479 (2022). (DOI: 10.1016/j.apsusc.2022.154479) (abstract)
The origin of jerky dislocation motion in high-entropy alloys, D Utt and S Lee and YL Xing and H Jeong and A Stukowski and SH Oh and G Dehm and K Albe, NATURE COMMUNICATIONS, 13, 4777 (2022). (DOI: 10.1038/s41467-022-32134-1) (abstract)
Bond-order potential for the surface-terminated titanium carbide MXene monolayers Tin+1CnTx (n=1, 2, or 3; T = -O or -F), G Plummer and S Thomas and MA Zaeem and GJ Tucker, PHYSICAL REVIEW B, 106, 054105 (2022). (DOI: 10.1103/PhysRevB.106.054105) (abstract)
Fracture of silicate glasses: Microcavities and correlations between atomic-level properties, Z Zhang and S Ispas and W Kob, PHYSICAL REVIEW MATERIALS, 6, 085601 (2022). (DOI: 10.1103/PhysRevMaterials.6.085601) (abstract)
Statistical perspective on embrittling potency for intergranular fracture, ME Fernandez and R Dingreville and DE Spearot, PHYSICAL REVIEW MATERIALS, 6, 083602 (2022). (DOI: 10.1103/PhysRevMaterials.6.083602) (abstract)
Anomalous bond softening mediated by strain-induced Friedel-like oscillations in a BC2N superlattice, TF Xu and ZR Liu and D Legut and RF Zhang, PHYSICAL REVIEW B, 106, L060101 (2022). (DOI: 10.1103/PhysRevB.106.L060101) (abstract)
Computational Design of Extraordinarily Stable Peptide Structures through Side-Chain-Locked Knots, HQ Zhu and FJ Tian and L Sun and YJ Zhu and QY Qiu and L Dai, JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022). (DOI: 10.1021/acs.jpclett.2c02385) (abstract)
Twin boundary-assisted improvement of radiation resistance of iron: Defect evolution, mechanical properties, and deformation mechanism, LS Wang and SL Yan and M Meng and KM Xue and P Li, JOURNAL OF NUCLEAR MATERIALS, 567, 153818 (2022). (DOI: 10.1016/j.jnucmat.2022.153818) (abstract)
Shock resistance capabilities of nickel crystal containing helium nanobubbles, SS Sharma and A Parashar, JOURNAL OF APPLIED PHYSICS, 132, 065902 (2022). (DOI: 10.1063/5.0099976) (abstract)
Understanding the role of cross-link density in the segmental dynamics and elastic properties of cross-linked thermosets, XR Zheng and YF Guo and JF Douglas and WJ Xia, JOURNAL OF CHEMICAL PHYSICS, 157, 064901 (2022). (DOI: 10.1063/5.0099322) (abstract)
An MD-study on changing the elemental distribution and composition by alloying to control front propagation in Al-Ni multilayers, F Schwarz and R Spolenak, JOURNAL OF APPLIED PHYSICS, 132, 065101 (2022). (DOI: 10.1063/5.0098254) (abstract)
Molecular dynamics study on the role of Ar ions in the sputter deposition of Al thin films, T Gergs and T Mussenbrock and J Trieschmann, JOURNAL OF APPLIED PHYSICS, 132, 063302 (2022). (DOI: 10.1063/5.0098040) (abstract)
Comprehensive theoretical study of the correlation between the energetic and thermal stabilities for the entire set of 1812 C-60 isomers, A Aghajamali and A Karton, JOURNAL OF APPLIED PHYSICS, 132, 064302 (2022). (DOI: 10.1063/5.0100612) (abstract)
Role of defects in the mechanical properties of graphene-copper heterostructures, TT Felix and MR Chavez-Castillo and L Meza-Montes, NANOTECHNOLOGY, 33, 335701 (2022). (DOI: 10.1088/1361-6528/ac6cf9) (abstract)
High accuracy neural network interatomic potential for NiTi shape memory alloy, H Tang and Y Zhang and QJ Li and HW Xu and YC Wang and YZ Wang and J Li, ACTA MATERIALIA, 238, 118217 (2022). (DOI: 10.1016/j.actamat.2022.118217) (abstract)
Is Stokes-Einstein relation valid for the description of intra- diffusivity of hydrogen and oxygen in liquid water?, IN Tsimpanogiannis and OA Moultos, FLUID PHASE EQUILIBRIA, 563, 113568 (2022). (DOI: 10.1016/j.fluid.2022.113568) (abstract)
A molecular dynamics study on the mechanism of heterogeneous bubble nucleation of mixed liquid, L Liu and CZ Sun and YX Li and H Han and JL Zhu and ZX Su, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 138, 106315 (2022). (DOI: 10.1016/j.icheatmasstransfer.2022.106315) (abstract)
Insight into the Camel-to-Bell Transition of Differential Capacitance in Ionic Liquid-Based Supercapacitors, ZD Gan and YL Wang and YM Lu and JY Qin and Y Nie and HY He, CHEMELECTROCHEM, 9, e202200274 (2022). (DOI: 10.1002/celc.202200274) (abstract)
Machine-learning potentials for crystal defects, R Freitas and YF Cao, MRS COMMUNICATIONS, 12, 510-520 (2022). (DOI: 10.1557/s43579-022-00221-5) (abstract)
Enrichment Effects Induced by Non-uniform Wettability Surfaces in the Presence of Non-condensable Gas: A Molecular Dynamics Simulation, WL Qiang and Z Lan and BA Du and WZ Ren and W Xu and RF Wen and XH Ma, LANGMUIR, 38, 10192-10201 (2022). (DOI: 10.1021/acs.langmuir.2c01264) (abstract)
Dynamic response of high-entropy alloys to ballistic impact, YQ Tang and DY Li, SCIENCE ADVANCES, 8, eabp9096 (2022). (DOI: 10.1126/sciadv.abp9096) (abstract)
Molecular Dynamic Simulation of Crude Oil (SARA) Water Flooding Mechanisms under Different Driving Forces in Oleophilic Pore Channels, WG Ma and RL Ma and P Wang, GEOFLUIDS, 2022, 7359440 (2022). (DOI: 10.1155/2022/7359440) (abstract)
Anisotropic tensile mechanics of vertically aligned carbon nanotube reinforced silicon carbide ceramic nanocomposites, LL Miao and LW Yang and CY Wang and GX Zhao and JJ Li and YS Zhao and C Sui and XD He and ZH Xu and C Wang, CARBON, 199, 241-248 (2022). (DOI: 10.1016/j.carbon.2022.07.049) (abstract)
Strength and fracture behaviors of ultralong carbon nanotubes with defects, MX Liu and R Li and J Wang and X Ye and HM Wang and YY Zhang and RF Zhang and XD Li, CARBON, 199, 300-317 (2022). (DOI: 10.1016/j.carbon.2022.08.022) (abstract)
Dynamical Study of Adsorbate-Induced Restructuring Kinetics in Bimetallic Catalysts Using the PdAu(111) Model System, C Zhou and HT Ngan and JS Lim and Z Darbari and A Lewandowski and DJ Stacchiola and B Kozinsky and P Sautet and JA Boscoboinik, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 15132-15142 (2022). (DOI: 10.1021/jacs.2c04871) (abstract)
Ab initio study of shock-compressed copper, M Schoerner and BBL Witte and AD Baczewski and A Cangi and R Redmer, PHYSICAL REVIEW B, 106, 054304 (2022). (DOI: 10.1103/PhysRevB.106.054304) (abstract)
Microscopic Origins of the Viscosity of a Lennard-Jones Liquid, F Rizk and S Gelin and AL Biance and L Joly, PHYSICAL REVIEW LETTERS, 129, 074503 (2022). (DOI: 10.1103/PhysRevLett.129.074503) (abstract)
Critical Scaling of Solid Fragmentation at Quasistatic and Finite Strain Rates, JT Clemmer and MO Robbins, PHYSICAL REVIEW LETTERS, 129, 078002 (2022). (DOI: 10.1103/PhysRevLett.129.078002) (abstract)
ReaxFF simulations on the combustion of Al and n-butanol nanofluid, YX Cheng and Y Zhao and FQ Zhao and SY Xu and XH Ju and CC Ye, FUEL, 330, 125465 (2022). (DOI: 10.1016/j.fuel.2022.125465) (abstract)
Effect of water content and side chain on hydroxide transport in quaternary ammonium functionalized covalent organic frameworks as anion exchange membranes, W Wang and JB Lu and R Sun, APPLIED SURFACE SCIENCE, 604, 154363 (2022). (DOI: 10.1016/j.apsusc.2022.154363) (abstract)
Influence of grain boundary density on the surface energy of nanocrystalline metal thin films, H Ha and S Ko and B Goh and S Muller and RP Baumann and M Leem and SJ Yoo and J Choi and B Hwang, APPLIED SURFACE SCIENCE, 604, 154463 (2022). (DOI: 10.1016/j.apsusc.2022.154463) (abstract)
Simple machine-learned interatomic potentials for complex alloys, J Byggmastar and K Nordlund and F Djurabekova, PHYSICAL REVIEW MATERIALS, 6, 083801 (2022). (DOI: 10.1103/PhysRevMaterials.6.083801) (abstract)
A molecular dynamic approach to a hypothesis on the dynamical behavior of Rosuvastatin on Alzheimer's disease amyloid beta-peptide interactions in the atomic structures, YJ Peng and J Xiang and ZJ Cao and H Wang, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 144, 1-7 (2022). (DOI: 10.1016/j.enganabound.2022.08.010) (abstract)
Morphologies of polymer chains adsorbed on inorganic nanoparticles in a polymer composite as revealed by atomic-resolution electron microscopy, T Miyata and Y Kawagoe and T Okabe and H Jinnai, POLYMER JOURNAL, 54, 1297-1306 (2022). (DOI: 10.1038/s41428-022-00690-4) (abstract)
Thermodynamics of high-pressure ice phases explored with atomistic simulations, A Reinhardt and M Bethkenhagen and F Coppari and M Millot and S Hamel and BQ Cheng, NATURE COMMUNICATIONS, 13, 4707 (2022). (DOI: 10.1038/s41467-022-32374-1) (abstract)
Symmetry Breaking and Anomalous Conductivity in a Double-Moire Superlattice, YH Li and MM Xue and H Fan and CF Gao and Y Shi and Y Liu and K Watanabe and T Tanguchi and Y Zhao and FC Wu and XR Wang and Y Shi and WL Guo and ZH Zhang and ZY Fei and JY Li, NANO LETTERS, 22, 6215-6222 (2022). (DOI: 10.1021/acs.nanolett.2c01710) (abstract)
Structural modeling of ZnFe2O4 systems using Buckingham potentials with static molecular dynamics, OA Restrepo and O Arnache and J Restrepo and CS Becquart and N Mousseau, SOLID STATE COMMUNICATIONS, 354, 114914 (2022). (DOI: 10.1016/j.ssc.2022.114914) (abstract)
Tuning the polymer thermal conductivity through structural modification induced by MoS2 bilayers, MR Gharib-Zahedi and A Koochaki and M Alaghemandi, SOFT MATTER, 18, 6927-6933 (2022). (DOI: 10.1039/d2sm00660j) (abstract)
Nanomechanical-atomistic insights on interface interactions in asphalt mixtures with various chloride ion erosion statuses, ZW Long and LY You and F Xu and XQ Tang and YH Ding and A Khanal and Y Miao, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 628, 891-909 (2022). (DOI: 10.1016/j.jcis.2022.08.014) (abstract)
Physics-informed distribution transformers via molecular dynamics and deep neural networks, DF Cai, JOURNAL OF COMPUTATIONAL PHYSICS, 468, 111511 (2022). (DOI: 10.1016/j.jcp.2022.111511) (abstract)
Post-buckling evolution of compressed thin films adhered to rigid substrates, XB Yuan and B Zhu and YS Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 232, 107616 (2022). (DOI: 10.1016/j.ijmecsci.2022.107616) (abstract)
Data Specifications for Battery Manufacturing Digitalization: Current Status, Challenges, and Opportunities, FM Zanotto and DZ Dominguez and E Ayerbe and I Boyano and C Burmeister and M Duquesnoy and M Eisentraeger and JF Montano and A Gallo-Bueno and L Gold and F Hall and N Kaden and B Muerkens and L Otaegui and Y Reynier and S Stier and M Thomitzek and A Turetskyy and N Vallin and J Wessel and XK Xu and J Abbasov and AA Franco, BATTERIES & SUPERCAPS, 5, e202200224 (2022). (DOI: 10.1002/batt.202200224) (abstract)
On the origin of amorphous nanobridge formation behind the crack tip in an fcc-structured high-entropy alloy: A molecular dynamics simulation study, R Mohammadzadeh and R Namakian, JOURNAL OF MATERIALS RESEARCH, 37, 2803-2814 (2022). (DOI: 10.1557/s43578-022-00671-6) (abstract)
ReaxFF/lg molecular dynamics study on thermolysis mechanism of NTO/HTPB plastic bonded explosive, XF Yuan and SH Zhang and RJ Gou and Y Huang and H Bai and QJ Guo, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1215, 113834 (2022). (DOI: 10.1016/j.comptc.2022.113834) (abstract)
Accurate and Efficient Calculation of the Solution Enthalpy and Diffusivity of Solutes in Liquid Metals Using Machine Learning Potential, J Gil and T Oda, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5568-5576 (2022). (DOI: 10.1021/acs.jctc.2c00270) (abstract)
Curvature-Selective Nanocrystal Surface Ligation Using Sterically- Encumbered Metal- Coordinating Ligands, YF Wang and AA Chen and KP Balto and Y Xie and JS Figueroa and TA Pascal and AR Tao, ACS NANO (2022). (DOI: 10.1021/acsnano.2c04595) (abstract)
Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions, S Jubin and A Rau and Y Barsukov and S Ethier and I Kaganovich, FRONTIERS IN PHYSICS, 10, 908694 (2022). (DOI: 10.3389/fphy.2022.908694) (abstract)
Screening confinement of entanglements: Role of a self-propelling end inducing ballistic chain reptation, XZ Cao and H Merlitz and CX Wu and MG Forest, PHYSICAL REVIEW E, 106, L022501 (2022). (DOI: 10.1103/PhysRevE.106.L022501) (abstract)
Atomistic and coarse-grained simulations reveal increased ice nucleation activity on silver iodide surfaces in slit and wedge geometries, G Roudsari and OH Pakarinen and B Reischl and H Vehkamaki, ATMOSPHERIC CHEMISTRY AND PHYSICS, 22, 10099-10114 (2022). (DOI: 10.5194/acp-22-10099-2022) (abstract)
Determining the threshold displacement energy of magnesium using molecular dynamics simulations, T PITTIE and G KUNWAR and S DAS and J JAIN and KNM ANOOP, BULLETIN OF MATERIALS SCIENCE, 45, 158 (2022). (DOI: 10.1007/s12034-022-02737-x) (abstract)
Revealing Temperature-Dependent Noise Sources in Aluminum Oxide Josephson Junctions Using Topological Analysis, CB Han and HH Sun and CF Hou and SY Wang and JL Xu and Z Shan, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 14297-14304 (2022). (DOI: 10.1021/acs.jpcc.2c04056) (abstract)
Coarse-Grained Molecular Dynamics Simulation of Cobalt Nanoparticle in the n-Octacosane-Water Mixture: The Effect of Water Concentration and Nanoparticle Size, KD Papavasileiou and LD Peristeras and GC Boulougouris and IG Economou, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 13975-13985 (2022). (DOI: 10.1021/acs.jpcc.2c03681) (abstract)
Force-driven active dynamics of thin nanorods in unentangled polymer melts, ST Zhang and JL Wang and T Ge, SOFT MATTER, 18, 6582-6591 (2022). (DOI: 10.1039/d2sm00731b) (abstract)
Multi-scale modeling of folic acid-functionalized TiO2 nanoparticles for active targeting of tumor cells, E Donadoni and P Siani and G Frigerio and C Di Valentin, NANOSCALE, 14, 12099-12116 (2022). (DOI: 10.1039/d2nr02603a) (abstract)
Lattice thermal conductivity of Janus MoSSe and WSSe monolayers, HS Qin and K Ren and GQ Zhang and Y Dai and G Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 20437-20444 (2022). (DOI: 10.1039/d2cp01692c) (abstract)
A molecular dynamics simulation study of the densities and viscosities of 1,2,4-trimethylbenzene and its binary mixture with n-decane, XM Yang and Q Liu and XZ Zhang and C Ji and BY Cao, FLUID PHASE EQUILIBRIA, 562, 113566 (2022). (DOI: 10.1016/j.fluid.2022.113566) (abstract)
Energy renormalization for coarse-graining of thermomechanical behaviors of conjugated polymer, Y Wang and ZF Li and KM Niu and WJ Xia, POLYMER, 256, 125159 (2022). (DOI: 10.1016/j.polymer.2022.125159) (abstract)
Liquid-Liquid Phase Separation and Assembly of Silk-like Proteins is Dependent on the Polymer Length, L Lemetti and A Scacchi and Y Yin and MJ Shen and MB Linder and M Sammalkorpi and AS Aranko, BIOMACROMOLECULES, 23, 3142-3153 (2022). (DOI: 10.1021/acs.biomac.2c00179) (abstract)
Interfacial layers between ion and water detected by terahertz spectroscopy, AK Singh and LC Doan and DML Lou and CY Wen and NQ Vinh, JOURNAL OF CHEMICAL PHYSICS, 157, 054501 (2022). (DOI: 10.1063/5.0095932) (abstract)
Curvature and temperature-dependent thermal interface conductance between nanoscale gold and water, BA Wilson and SO Nielsen and JH Randrianalisoa and ZP Qin, JOURNAL OF CHEMICAL PHYSICS, 157, 054703 (2022). (DOI: 10.1063/5.0090683) (abstract)
Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations, SL Bore and PM Piaggi and R Car and F Paesani, JOURNAL OF CHEMICAL PHYSICS, 157, 054504 (2022). (DOI: 10.1063/5.0097463) (abstract)
Dynamic characterization of shock wave responses of bicontinuous nanoporous amorphous alloys: Microstructure effects, YH Zhang and JF Xu and YQ Hu and SH Ding and WW Wu and R Xia, MECHANICS OF MATERIALS, 173, 104410 (2022). (DOI: 10.1016/j.mechmat.2022.104410) (abstract)
Tribological properties of vanadium oxides investigated with reactive molecular dynamics, M Dasic and I Ponomarev and T Polcar and P Nicolini, TRIBOLOGY INTERNATIONAL, 175, 107795 (2022). (DOI: 10.1016/j.triboint.2022.107795) (abstract)
Primary Phase Selection Related to Liquid Local Structure Within Ti- Al-V Alloy Solidified During Free Fall, B Zhai and Q Wang and J Chang and HP Wang, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 53, 2884-2896 (2022). (DOI: 10.1007/s11663-022-02572-9) (abstract)
Creep and Recovery Behavior of Vitrimers with Fast Bond Exchange Rate, A Perego and F Khabaz, MACROMOLECULAR RAPID COMMUNICATIONS, 2200313 (2022). (DOI: 10.1002/marc.202200313) (abstract)
Revealing hidden defects through stored energy measurements of radiation damage, CA Hirst and F Granberg and B Kombaiah and PH Cao and S Middlemas and RS Kemp and J Li and K Nordlund and MP Short, SCIENCE ADVANCES, 8, eabn2733 (2022). (DOI: 10.1126/sciadv.abn2733) (abstract)
Combining Machine Learning Approaches and Accurate Ab Initio Enhanced Sampling Methods for Prebiotic Chemical Reactions in Solution, T Devergne and T Magrino and F Pietrucci and AM Saitta, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5410-5421 (2022). (DOI: 10.1021/acs.jctc.2c00400) (abstract)
Residual stress in athermal soft disordered solids: insights from microscopic and mesoscale models, VV Vasisht and P Chaudhuri and K Martens, SOFT MATTER, 18, 6426-6436 (2022). (DOI: 10.1039/d2sm00615d) (abstract)
Tailoring structural inhomogeneities in Al90Sm10 metallic glass nanowire via torsional deformation, S Mishra and S Pal, JOURNAL OF NON- CRYSTALLINE SOLIDS, 595, 121830 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121830) (abstract)
Defect structure classification of neutron-irradiated graphite using supervised machine learning, J Kim and G Kim and G Heo and K Chang, NUCLEAR ENGINEERING AND TECHNOLOGY, 54, 2783-2791 (2022). (DOI: 10.1016/j.net.2022.02.021) (abstract)
Computing the Work of Solid-Liquid Adhesion in Systems with Damped Coulomb Interactions via Molecular Dynamics: Approaches and Insights, D Surblys and F Muller-Plathe and T Ohara, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 5506-5516 (2022). (DOI: 10.1021/acs.jpca.2c03934) (abstract)
Role of the double-glow plasma pre-sputtering in the growth mechanisms and metal-insulator transition of VO2 film, CY Zhang and HY Wu and L Wang and XY Yang and H Pei and YH Wei and JZ Ren and K Huang and L Hu, APPLIED SURFACE SCIENCE, 603, 154043 (2022). (DOI: 10.1016/j.apsusc.2022.154043) (abstract)
Effect and mechanism of doped graphene nanosheets on phase transition properties of sodium nitrate, HX Lu and DL Feng and YH Feng and XX Zhang, ACTA PHYSICA SINICA, 71, 158801 (2022). (DOI: 10.7498/aps.71.20220354) (abstract)
New insights into the recrystallization behavior of large-size Mo-3Nb single crystal based on multi-scale characterization, BQ Jiao and QY Zhao and YQ Zhao and WW Zhang and W Zhang and ZW Hu and XQ Gao and YC Li and CX Cui and T Xin, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 20, 303-319 (2022). (DOI: 10.1016/j.jmrt.2022.07.071) (abstract)
Thermal conduction in a densified oxide glass: Insights from lattice dynamics, SS Sorensen and PP Cielecki and H Johra and M Bockowski and E Skovsen and YZ Yue and MM Smedskjaer, MATERIALS TODAY COMMUNICATIONS, 32, 104160 (2022). (DOI: 10.1016/j.mtcomm.2022.104160) (abstract)
Molecular simulation of layered GO membranes with amorphous structure for heavy metal ions separation, YK Chen and XN Yang, JOURNAL OF MEMBRANE SCIENCE, 660, 120863 (2022). (DOI: 10.1016/j.memsci.2022.120863) (abstract)
Exploring the nano-polishing mechanisms of Invar, W Wang and DP Hua and DW Luo and Q Zhou and SJ Eder and S Li and ZJ Wang and HF Wang, TRIBOLOGY INTERNATIONAL, 175, 107840 (2022). (DOI: 10.1016/j.triboint.2022.107840) (abstract)
Research progress of molecular dynamics simulation on the formation- decomposition mechanism and stability of CO2 hydrate in porous media: A review, XM Zhang and HJ Yang and TT Huang and JP Li and PY Li and QB Wu and YM Wang and P Zhang, RENEWABLE & SUSTAINABLE ENERGY REVIEWS, 167, 112820 (2022). (DOI: 10.1016/j.rser.2022.112820) (abstract)
Molecular dynamics study of liquid sodium film evaporation and condensation by Lennard-Jones potential, ZT Wang and KL Guo and CL Wang and DL Zhang and WX Tian and SZ Qiu and GH Su, NUCLEAR ENGINEERING AND TECHNOLOGY, 54, 3117-3129 (2022). (DOI: 10.1016/j.net.2022.02.014) (abstract)
DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential Models, DH Lu and WR Jiang and YX Chen and LF Zhang and WL Jia and H Wang and MH Chen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 5559-5567 (2022). (DOI: 10.1021/acs.jctc.2c00102) (abstract)
Laser Shock-Induced Nano-Twist of Transition Metal Dichalcogenides, J Liu and N Lu and J Guan and YW Hu, ACS APPLIED MATERIALS & INTERFACES, 14, 37213-37221 (2022). (DOI: 10.1021/acsami.2c10661) (abstract)
Cancer immune therapy using engineered 'tail-flipping' nanoliposomes targeting alternatively activated macrophages, PR Kuninty and K Binnemars-Postma and A Jarray and KP Pednekar and MA Heinrich and HJ Pijffers and H ten Hoopen and G Storm and P van Hoogevest and WK den Otter and J Prakash, NATURE COMMUNICATIONS, 13, 4548 (2022). (DOI: 10.1038/s41467-022-32091-9) (abstract)
Revealing the role of liquid preordering in crystallisation of supercooled liquids, YC Hu and H Tanaka, NATURE COMMUNICATIONS, 13, 4519 (2022). (DOI: 10.1038/s41467-022-32241-z) (abstract)
Study of solid molecular deuterium D-2 growth under gas pressure, S Giusepponi and F Buonocore and M Celino and ML Pasini and A Frattolillo and S Migliori, FUSION ENGINEERING AND DESIGN, 182, 113252 (2022). (DOI: 10.1016/j.fusengdes.2022.113252) (abstract)
Bayesian calibration of interatomic potentials for binary alloys, A Hegde and E Weiss and W Windl and H Najm and C Safta, COMPUTATIONAL MATERIALS SCIENCE, 214, 111660 (2022). (DOI: 10.1016/j.commatsci.2022.111660) (abstract)
Performance evaluation and molecular dynamics simulation in the Liquid- liquid extraction process of low transition temperature mixture plus n-hexane+1,2-Dichloroethane, W Zhang and XY Yi and Q Yi and LY Sun, JOURNAL OF MOLECULAR LIQUIDS, 364, 119913 (2022). (DOI: 10.1016/j.molliq.2022.119913) (abstract)
Modified embedded-atom method interatomic potentials for Al-Ti, Al-Ta, Al-Zr, Al-Nb and Al-Hf binary intermetallic systems, R Fereidonnejad and AO Moghaddam and M Moaddeli, COMPUTATIONAL MATERIALS SCIENCE, 213, 111685 (2022). (DOI: 10.1016/j.commatsci.2022.111685) (abstract)
On the interactions of diols and DMPC monolayers, NH Rhys and DJ Barlow and MJ Lawrence and CD Lorenz, JOURNAL OF MOLECULAR LIQUIDS, 364, 119963 (2022). (DOI: 10.1016/j.molliq.2022.119963) (abstract)
Nanoconfinement effect of nanoporous carbon electrodes for ionic liquid-based aluminum metal anode, J Yoon and S Moon and S Ha and HK Lim and HJ Jin and YS Yun, JOURNAL OF ENERGY CHEMISTRY, 74, 121-127 (2022). (DOI: 10.1016/j.jechem.2022.06.048) (abstract)
Structure of Water Adsorbed on Nanocrystalline Calcium Silicate Hydrate Determined from Neutron Scattering and Molecular Dynamics Simulations, Z Zhakiyeva and GJ Cuello and HE Fischer and DT Bowron and C Dejoie and V Magnin and S Campillo and S Bureau and A Poulain and R Besselink and S Gaboreau and S Grangeon and F Claret and IC Bourg and AES Van Driessche and A Fernandez-Martinez, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 12820-12835 (2022). (DOI: 10.1021/acs.jpcc.2c02626) (abstract)
Phenomenological potentials for the refractory metals Cr, Mo and W, G Baldinozzi and V Pontikis, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 315702 (2022). (DOI: 10.1088/1361-648X/ac73ce) (abstract)
Deep potential for a face-centered cubic Cu system at finite temperatures, YZ Du and ZC Meng and Q Yan and CL Wang and Y Tian and WS Duan and S Zhang and P Lin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 18361-18369 (2022). (DOI: 10.1039/d2cp02758e) (abstract)
Atomistic Simulation of Grain Boundaries in Niobium: Structure, Energy, Point Defects and Grain-Boundary Self-Diffusion, VV Popov and ME Stupak and MG Urazaliev, JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 43, 401-408 (2022). (DOI: 10.1007/s11669-022-00981-6) (abstract)
Flexibility is the key to tuning the transport properties of fluorinated imide-based ionic liquids, F Philippi and D Rauber and O Palumbo and K Goloviznina and J McDaniel and D Pugh and S Suarez and CC Fraenza and A Padua and CWM Kay and T Welton, CHEMICAL SCIENCE, 13, 9176-9190 (2022). (DOI: 10.1039/d2sc03074h) (abstract)
Velocity-Dependent Contact Angle and Energy Dissipations of Dynamic Wetting Nanodroplets on Nanopillared Surfaces, CX Xie and J Shi and Y Luo and GW Chu and H Li, LANGMUIR, 38, 9822-9832 (2022). (DOI: 10.1021/acs.langmuir.2c00906) (abstract)
Atomistic Modeling of Hydrogen and Oxygen Solubility in Semicrystalline PA-6 and HDPE Materials, E Voyiatzis and A Stroeks, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 6102-6111 (2022). (DOI: 10.1021/acs.jpcb.2c02854) (abstract)
Molecular dynamics analysis of elastic properties and new phase formation during amorphous ices transformations, A Garkul and V Stegailov, SCIENTIFIC REPORTS, 12, 13325 (2022). (DOI: 10.1038/s41598-022-17666-2) (abstract)
Amorphization-induced energy loss of amorphous Si anodes for Li-ion batteries, MC Wang and H Ye and CX Zhai, SCRIPTA MATERIALIA, 221, 114958 (2022). (DOI: 10.1016/j.scriptamat.2022.114958) (abstract)
SporTran: A code to estimate transport coefficients from the cepstral analysis of (multivariate) current time series, L Ercole and R Bertossa and S Bisacchi and S Baroni, COMPUTER PHYSICS COMMUNICATIONS, 280, 108470 (2022). (DOI: 10.1016/j.cpc.2022.108470) (abstract)
Thermodynamic Factor for Facilitating Homogeneous Dendrite Growth in Alkali Metal Batteries, G Choi and Y Kim and J Choi and D Kim, ADVANCED ENERGY MATERIALS, 12, 2201428 (2022). (DOI: 10.1002/aenm.202201428) (abstract)
Active Diffusion of Self-Propelled Particles in Flexible Polymer Networks, Y Kim and S Joo and WK Kim and JH Jeon, MACROMOLECULES, 55, 7136-7147 (2022). (DOI: 10.1021/acs.macromol.2c00610) (abstract)
Gradient copolymers versus block copolymers: self-assembly in solution and surface adsorption, JG Coldstream and PJ Camp and DJ Phillips and PJ Dowding, SOFT MATTER, 18, 6538-6549 (2022). (DOI: 10.1039/d2sm00741j) (abstract)
Unveiling adsorption generality in polymeric macromolecules, P Corsi and CA De Filippo and S Del Galdo and B Capone, SOFT MATTER, 18, 6353-6359 (2022). (DOI: 10.1039/d2sm00822j) (abstract)
Multi-scale modeling method for polycrystalline materials considering grain boundary misorientation angle, YL Zhao and QH Song and HS Ji and WT Cai and ZQ Liu and YK Cai, MATERIALS & DESIGN, 221, 110998 (2022). (DOI: 10.1016/j.matdes.2022.110998) (abstract)
Size and temperature effects on surface energy of Au and Fe nanoparticles from atomistic simulations, H Haouas and L El Atouani and K Sbiaai and A Hasnaoui, COMPUTATIONAL MATERIALS SCIENCE, 214, 111695 (2022). (DOI: 10.1016/j.commatsci.2022.111695) (abstract)
Interaction between collision cascades and nanocrack in hcp zirconium by molecular dynamics simulations, HL Wang and C Qin and YX Zhou and XX Mi and YY Wang and J Kang and RJ Pan and L Wu and J She and J Tan and AT Tang, COMPUTATIONAL MATERIALS SCIENCE, 214, 111688 (2022). (DOI: 10.1016/j.commatsci.2022.111688) (abstract)
Interplay between interfacial layer and nanoparticle dispersion in molten salt nanofluid: Collective effects on thermophysical property enhancement revealed by molecular dynamics simulations, F Liang and XL Wei and JF Lu and J Ding and S Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 196, 123305 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123305) (abstract)
Anomalous behavior of a two-dimensional Hertzian disk system, EA Gaiduk and YD Fomin and EN Tsiok and VN Ryzhov, PHYSICAL REVIEW E, 106, 024602 (2022). (DOI: 10.1103/PhysRevE.106.024602) (abstract)
Molecular insight into disassociation mechanism of tight oil in core- shell nanofluids flooding, SJ Xu and KY Zhang and YG Yan, CHEMICAL PHYSICS LETTERS, 804, 139849 (2022). (DOI: 10.1016/j.cplett.2022.139849) (abstract)
Accurate prediction of ice nucleation from room temperature water, MB Davies and M Fitzner and A Michaelides, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2205347119 (2022). (DOI: 10.1073/pnas.2205347119) (abstract)
A Synthesis Strategy of Double-Atom Catalysts on a Carbon Surface, LP Wu and T Li, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c04794) (abstract)
A Synthesis Strategy of Double-Atom Catalysts on a Carbon Surface, LP Wu and T Li, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 13520-13526 (2022). (DOI: 10.1021/acs.jpcc.2c0479413520) (abstract)
Interstitial hydrogen enhances the mobility of some grain boundaries in tungsten, N Mathew and D Perez and W Suk and BP Uberuaga and E Martinez, NUCLEAR FUSION, 62, 086016 (2022). (DOI: 10.1088/1741-4326/ac70e9) (abstract)
Temperature and Heat Flux Dependence of Interfacial Thermal Resistance for Water Between Platinum, Palladium, Lead and Nickel Nanochannel Walls, MM Aksoy and Y Bayazitoglu, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 43, 128 (2022). (DOI: 10.1007/s10765-022-03057-2) (abstract)
Feature size coupling effect of nanolaminated graphene/copper composites, MR Zhang and T Fu and ZY Fang and SY Weng and XH Peng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 227, 107469 (2022). (DOI: 10.1016/j.ijmecsci.2022.107469) (abstract)
Structural and dynamic properties of MgO-Al2O3-SiO2 glasses from molecular dynamics simulations and NMR, CY Chen and C Zhong and Y Zhang and A Li and SX Huang and HD Zeng and Q Zu, CERAMICS INTERNATIONAL, 48, 22444-22450 (2022). (DOI: 10.1016/j.ceramint.2022.04.259) (abstract)
Exploring the interfacial thermal resistance and mechanical properties of hybrid C3N-BC3, AE Senturk, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 638 (2022). (DOI: 10.1007/s00339-022-05782-9) (abstract)
Numerical investigation of flow characteristics and packing structure of binary-sized pebble flow in a circulating pebble bed, MQ Wu and N Gui, PROGRESS IN NUCLEAR ENERGY, 150, 104312 (2022). (DOI: 10.1016/j.pnucene.2022.104312) (abstract)
Reactive molecular dynamics study on the thermal decomposition reaction of a triple-base solid propellant, JH Yi and Z Qin and HJ Li and FQ Zhao and HX Ma and ZQ Guo, JOURNAL OF MOLECULAR MODELING, 28, 216 (2022). (DOI: 10.1007/s00894-022-05203-x) (abstract)
A piezoelectrically tunable resonator based on carbon and boron nitride coaxial heteronanotubes, KR You and C Li and DD Zhou and KD Bi, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 667 (2022). (DOI: 10.1007/s00339-022-05794-5) (abstract)
Analysis on mechanical properties and evolution of mesostructure of debris flow from complex network perspective, R Xu and EL Liu and SM He, GRANULAR MATTER, 24, 94 (2022). (DOI: 10.1007/s10035-022-01250-6) (abstract)
One-Dimensional Strain Solitons Manipulated Superlubricity on Graphene Interface, HZ Bai and HW Bao and Y Li and HD Xu and SZ Li and F Ma, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 7261-7268 (2022). (DOI: 10.1021/acs.jpclett.2c02066) (abstract)
Sr Surface Enrichment in Solid Oxide Cells - Approaching the Limits of EDX Analysis by Multivariate Statistical Analysis and Simulations, H Turk and T Gotsch and FP Schmidt and A Hammud and D Ivanov and LGJ de Haart and IC Vinke and RA Eichel and R Schlogl and K Reuter and A Knop- Gericke and T Lunkenbein and C Scheurer, CHEMCATCHEM, 14, e202200300 (2022). (DOI: 10.1002/cctc.202200300) (abstract)
A kinetic model for multicomponent gas transport in shale gas reservoirs and its applications, SA Wang and YB Zhang and HY Wu and SH Lee and R Qiao and XH Wen, PHYSICS OF FLUIDS, 34, 082002 (2022). (DOI: 10.1063/5.0101272) (abstract)
THE EFFECT OF ELECTRON-BEAM TREATMENT ON THE DEFORMATION BEHAVIOR OF THE EBAM TI-6AL-4V UNDER SCRATCHING, AR Shugurov and AY Nikonov and AI Dmitriev, FACTA UNIVERSITATIS-SERIES MECHANICAL ENGINEERING, 20, 307-319 (2022). (DOI: 10.22190/FUME211110001S) (abstract)
Gaussian mixture models for diatomic gas-surface interactions under thermal non-equilibrium conditions, H Wu and WF Chen and ZZ Jiang, PHYSICS OF FLUIDS, 34, 082007 (2022). (DOI: 10.1063/5.0099863) (abstract)
Understanding the stimuli responsive behavior of polyion grafted nanoparticles in the presence of salt and polyelectrolytes, RP Pothukuchi and M Radhakrishna, SOFT MATTER, 18, 6124-6137 (2022). (DOI: 10.1039/d2sm00650b) (abstract)
Degradation Mechanism of Micro-Nanobubble Technology for Organic Pollutants in Aqueous Solutions, YB Zhou and DP Cao and XR Zhang, NANOMATERIALS, 12, 2654 (2022). (DOI: 10.3390/nano12152654) (abstract)
Stability and Existence of Noncanonical I-motif DNA Structures in Computer Simulations Based on Atomistic and Coarse-Grained Force Fields, T Panczyk and K Nieszporek and P Wolski, MOLECULES, 27, 4915 (2022). (DOI: 10.3390/molecules27154915) (abstract)
All-Atom Molecular Dynamics of Pure Water-Methane Gas Hydrate Systems under Pre-Nucleation Conditions: A Direct Comparison between Experiments and Simulations of Transport Properties for the Tip4p/Ice Water Model, A Guerra and S Mathews and M Maric and P Servio and AD Rey, MOLECULES, 27, 5019 (2022). (DOI: 10.3390/molecules27155019) (abstract)
Effects of interdiffusion on shear response of semi-coherent {111} interfaces in Ni/Cu, A Selimov and K Chu and DL McDowella, INTERNATIONAL JOURNAL OF PLASTICITY, 157, 103393 (2022). (DOI: 10.1016/j.ijplas.2022.103393) (abstract)
An Integrated Experimental and Computational Platform to Explore Gas Hydrate Promotion, Inhibition, Rheology, and Mechanical Properties at McGill University: A Review, A Guerra and S Mathews and M Mari and AD Rey and P Servio, ENERGIES, 15, 5532 (2022). (DOI: 10.3390/en15155532) (abstract)
Spatial correlation of irreversible displacement in oscillatory-sheared metallic glasses, SH Cui and HS Liu and HL Peng, CHINESE PHYSICS B, 31, 086108 (2022). (DOI: 10.1088/1674-1056/ac65f3) (abstract)
Material Property Recovery by Controlling the Melt Memory Effects on Recrystallization and on Crystal Deformation: An Approach by the Molecular Dynamics Simulation for Polyethylene, T Yamamoto and MA Hussain and S Yao, POLYMERS, 14, 3082 (2022). (DOI: 10.3390/polym14153082) (abstract)
Molecular Dynamics Study of the Influence of Nano SiO2 on the Thermodynamic Properties of PMIA Composites, BW Liu and FC Lv and XZ Fan and YX Li and BW Jiang, POLYMERS, 14, 3134 (2022). (DOI: 10.3390/polym14153134) (abstract)
Vacancy Energetics and Diffusivities in the Equiatomic Multielement Nb- Mo-Ta-W Alloy, XR Zhou and SC He and J Marian, MATERIALS, 15, 5468 (2022). (DOI: 10.3390/ma15155468) (abstract)
Molecular Dynamics Simulations of PtTi High-Temperature Shape Memory Alloys Based on a Modified Embedded-Atom Method Interatomic Potential, JS Lee and YB Chun and WS Ko, MATERIALS, 15, 5104 (2022). (DOI: 10.3390/ma15155104) (abstract)
Stress-assisted design of stiffened graphene electrode structure toward compact energy storage, YZ Wang and J Chen and HS Qin and K Chen and ZN Li and Y Chen and J Li and TZ Hu and SR Chen and ZJ Qiao and DB Ruan and QH Yang and YL Liu and F Li, JOURNAL OF ENERGY CHEMISTRY, 71, 478-487 (2022). (DOI: 10.1016/j.jechem.2022.04.0282095-4956) (abstract)
Thermal transport properties of monolayer GeS and SnS: A comparative study based on machine learning and SW interatomic potential models, WT Li and CX Yang, AIP ADVANCES, 12, 085111 (2022). (DOI: 10.1063/5.0099448) (abstract)
A contemporary report on explications of flexible metal-organic frameworks with regards to structural simulation, dynamics and material applications, MY Khan and M Shahid, POLYHEDRON, 225, 116041 (2022). (DOI: 10.1016/j.poly.2022.116041) (abstract)
Two local slip modes at the liquid-liquid interface over liquid-infused surfaces, LZ Ren and HB Hu and LY Bao and NV Priezjev and J Wen and L Xie, PHYSICS OF FLUIDS, 34, 082017 (2022). (DOI: 10.1063/5.0098343) (abstract)
Deformation Mechanism of Solidified Ti3Al Alloys with Penta Twins under Shear Loading, XT Guo and H Xie and ZH Meng and TH Gao, METALS, 12, 1356 (2022). (DOI: 10.3390/met12081356) (abstract)
Thermal Energy Transfer between Helium Gas and Graphene Surface According to Molecular Dynamics Simulations and the Monte Carlo Method, L Zhang and H Ban, NANOMATERIALS, 12, 2855 (2022). (DOI: 10.3390/nano12162855) (abstract)
Effect of Particle Velocity on Microcutting Process of Fe-C Alloy by Molecular Dynamics, CX Deng and JY Li and WQ Meng and WH Zhao, MICROMACHINES, 13, 1339 (2022). (DOI: 10.3390/mi13081339) (abstract)
Self-Assembly of Lipid Mixtures in Solutions: Structures, Dynamics Processes and Mechanical Properties, LL Sun and F Pan and SB Li, MEMBRANES, 12, 730 (2022). (DOI: 10.3390/membranes12080730) (abstract)
Stability of Non-Concentric, Multilayer, and Fully Aligned Porous MoS2 Nanotubes, PJ Pena-Obeso and R Huirache-Acuna and FI Ramirez-Zavaleta and JL Rivera, MEMBRANES, 12, 818 (2022). (DOI: 10.3390/membranes12080818) (abstract)
Molecular Dynamics Study on the Welding Behavior in Dissimilar TC4-TA17 Titanium Alloys, P Ou and ZQ Cao and J Rong and XH Yu, MATERIALS, 15, 5606 (2022). (DOI: 10.3390/ma15165606) (abstract)
Effect of the Addition of Graphene Nanoplatelets on the Thermal Conductivity of Rocket Kerosene: A Molecular Dynamics Study, XD Guo and XJ Chen and JP Zhao and WJ Zhou and JJ Wei, MATERIALS, 15, 5511 (2022). (DOI: 10.3390/ma15165511) (abstract)
Molecular Dynamics Simulation of Coiled Carbon Nanotube Pull-Out from Matrix, F Huang and S Zhou, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 9254 (2022). (DOI: 10.3390/ijms23169254) (abstract)
Influence of Temperature on the Adsorption and Diffusion of Heavy Oil in Quartz Nanopore: A Molecular Dynamics Study, DS Chen and W Zheng and TC Wang and F Liu and T Cheng and HY Chen and TT Miao, ENERGIES, 15, 5870 (2022). (DOI: 10.3390/en15165870) (abstract)
Neural Networks Reveal the Impact of the Vibrational Dynamics in the Prediction of the Long-Time Mobility of Molecular Glassformers, A Tripodo and G Cordella and F Puosi and M Malvaldi and D Leporini, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 9322 (2022). (DOI: 10.3390/ijms23169322) (abstract)
Insight into Class G Wellbore Cement Hydration and Mechanism at 150 degrees C Using Molecular Dynamics, RG Liu and Y Li and T Du and SM Zhou and PQ Lu and YL Wang, ENERGIES, 15, 6045 (2022). (DOI: 10.3390/en15166045) (abstract)
Effect of Cooling Rate on the Crystal Quality and Crystallization Rate of SiC during Rapid Solidification Based on the Solid-Liquid Model, XT Guo and Y Gao and ZH Meng and TH Gao, CRYSTALS, 12, 1019 (2022). (DOI: 10.3390/cryst12081019) (abstract)
Study on Nanoscale Friction Behavior of TiC/Ni Composites by Molecular Dynamics Simulations, M Zheng and DF Qu and ZX Zhu and WH Chen and Z Zhang and Z Wu and LJ Wang and XZ Ma, COATINGS, 12, 1168 (2022). (DOI: 10.3390/coatings12081168) (abstract)
Low and Anisotropic Tensile Strength and Thermal Conductivity in the Single-Layer Fullerene Network Predicted by Machine-Learning Interatomic Potentials, B Mortazavi and XY Zhuang, COATINGS, 12, 1171 (2022). (DOI: 10.3390/coatings12081171) (abstract)
Enhancing the Thermal Conductivity of Amorphous Carbon with Nanowires and Nanotubes, G Mora-Barzaga and FJ Valencia and MI Carrasco and RI Gonzalez and MG Parlanti and EN Miranda and EM Bringa, NANOMATERIALS, 12, 2835 (2022). (DOI: 10.3390/nano12162835) (abstract)
Interatomic Potential to Predict the Favored Glass-Formation Compositions and Local Atomic Arrangements of Ternary Al-Ni-Ti Metallic Glasses, QL Yang and JH Li and WS Lai and JB Liu and BX Liu, CRYSTALS, 12, 1065 (2022). (DOI: 10.3390/cryst12081065) (abstract)
Computational study of inertial migration of prolate particles in a straight rectangular channel, G Lauricella and J Zhou and QY Luan and I Papautsky and ZL Peng, PHYSICS OF FLUIDS, 34, 082021 (2022). (DOI: 10.1063/5.0100963) (abstract)
Atomistic simulations of AuTi high-temperature shape memory alloys, WS Ko and EY Yoon and JB Jeon and YS Lee, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 227, 107467 (2022). (DOI: 10.1016/j.ijmecsci.2022.107467) (abstract)
Single-asperity failure mechanism driven by morphology and multiaxial loading using molecular dynamics simulation, WZ Xie and DX Jiang and JF Jin and C Liu, COMPUTATIONAL MATERIALS SCIENCE, 213, 111671 (2022). (DOI: 10.1016/j.commatsci.2022.111671) (abstract)
Dynamic strength, reinforcing mechanism and damage of ceramic metal composites, KX Lin and M Zeng and HM Chen and XM Tao and YF Ouyang and Y Du and Q Peng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 231, 107580 (2022). (DOI: 10.1016/j.ijmecsci.2022.107580) (abstract)
A Study of Thermodynamic and Elastic Properties of Nanosized Diamond Single Crystals by the Classical Molecular Dynamics Method, VI Kushch, JOURNAL OF SUPERHARD MATERIALS, 44, 229-239 (2022). (DOI: 10.3103/S1063457622040049) (abstract)
Macromolecular selective flocculant derived from functionalized starch towards beneficiation of low-quality iron ore: Atomistic simulations and experimental studies, S Dey and AS Patra and P Patra and B Saha and AK Mukherjee and S Pal, MATERIALS TODAY COMMUNICATIONS, 32, 103810 (2022). (DOI: 10.1016/j.mtcomm.2022.103810) (abstract)
A scalable algorithm for many-body dissipative particle dynamics using multiple general purpose graphic processing units, D Di Giusto and J Castagna, COMPUTER PHYSICS COMMUNICATIONS, 280, 108472 (2022). (DOI: 10.1016/j.cpc.2022.108472) (abstract)
Diffusion coefficient of ions through graphene nanopores, BY Liu and L Zhou and S Luo and YG Zhou and JL Yang and ZG Li, AIP ADVANCES, 12, 085227 (2022). (DOI: 10.1063/5.0098641) (abstract)
Molecular Dynamics Simulation of the Effects of Point Defect Type and Concentration on Plastic Deformation Behavior of alpha-Fe, X Li and YH Yin and YZ Zhang, RARE METAL MATERIALS AND ENGINEERING, 51, 2881-2891 (2022). (abstract)
Tensile behavior of ferritic/austenitic iron with a bimodal structure: An atomistic study, WT Liu and YF Wei and F Zhang and JQ Zhou, MATERIALS TODAY COMMUNICATIONS, 32, 103883 (2022). (DOI: 10.1016/j.mtcomm.2022.103883) (abstract)
Short-range ordering and its impact on thermodynamic property of high- entropy alloys, S Chen and T Wang and XY Li and Y Cheng and G Zhang and HJ Gao, ACTA MATERIALIA, 238, 118201 (2022). (DOI: 10.1016/j.actamat.2022.118201) (abstract)
Molecular dynamics study of the effects of machining tool shape on the nanotribology and interfacial behavior of diamond-like coatings on silicon substrates, V Nguyen and TH Fang, THIN SOLID FILMS, 755, 139348 (2022). (DOI: 10.1016/j.tsf.2022.139348) (abstract)
Thermal conductivity tensor of gamma and epsilon- hexanitrohexaazaisowurtzitane as a function of pressure and temperature, R Perriot and MJ Cawkwell, AIP ADVANCES, 12, 085203 (2022). (DOI: 10.1063/5.0105161) (abstract)
Numerical study of obstacle effect on atomic behavior of argon fluid flow inside a nanochannel with molecular dynamics approach, KR Zeng and DA Smait and AQ Mohammed and AM Kadim and RM AL-Khafaji and SE Izzat and AH Adhab and AH Lafta and SK Hadrawi and A Alizadeh and M Hekmatifar, JOURNAL OF MOLECULAR LIQUIDS, 363, 119954 (2022). (DOI: 10.1016/j.molliq.2022.119954) (abstract)
Cold welding of ultrathin metallic glass nanowires with side-to-side contact using molecular dynamics simulations, YH Zhang and JF Xu and YQ Hu and SH Ding and R Xia, MATERIALS TODAY COMMUNICATIONS, 32, 103937 (2022). (DOI: 10.1016/j.mtcomm.2022.103937) (abstract)
Friction behavior of 2D hydrogenated diamond-like films and bilayer graphene, KX Lin and DS Li and Y Ye and ZG Ye and WG Jiang and QH Qin and DW Zuo, DIAMOND AND RELATED MATERIALS, 127, 109179 (2022). (DOI: 10.1016/j.diamond.2022.109179) (abstract)
Characterizing the variation in chromosome structure ensembles in the context of the nuclear microenvironment, P Das and TY Shen and RP McCord, PLOS COMPUTATIONAL BIOLOGY, 18, e1010392 (2022). (DOI: 10.1371/journal.pcbi.1010392) (abstract)
Theoretical study of heat transfer across biphenylene/h-BN superlattice nanoribbons, MZ Dehaghani and O Farzadian and KV Kostas and F Molaei and C Spitas and AH Mashhadzadeh, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 144, 115411 (2022). (DOI: 10.1016/j.physe.2022.115411) (abstract)
Inhibiting the inverse Hall-Petch behavior in CoCuFeNiPd high-entropy alloys with short-range ordering and grain boundary segregation, WM Ji and MS Wu, SCRIPTA MATERIALIA, 221, 114950 (2022). (DOI: 10.1016/j.scriptamat.2022.114950) (abstract)
Atomic order evolution on the length scale in metallic glasses, LY Meng and XH Yao, MATERIALS TODAY COMMUNICATIONS, 32, 104125 (2022). (DOI: 10.1016/j.mtcomm.2022.104125) (abstract)
Liquefaction of water on the hydrophobic surface of black phosphorene: A reactive molecular dynamics simulation, M Foroutan and BM Bavani and A Boudaghi, JOURNAL OF MOLECULAR LIQUIDS, 364, 119947 (2022). (DOI: 10.1016/j.molliq.2022.119947) (abstract)
High-Throughput Generation of 3D Graphene Metamaterials and Property Quantification Using Machine Learning, ZZ Yang and MJ Buehler, SMALL METHODS, 6, 2200537 (2022). (DOI: 10.1002/smtd.202200537) (abstract)
Large stress asymmetries of lipid bilayers and nanovesicles generate lipid flip-flops and bilayer instabilities, A Sreekumari and R Lipowsky, SOFT MATTER, 18, 6066-6078 (2022). (DOI: 10.1039/d2sm00618a) (abstract)
Mechanical-load and temperature-engendered degradation of alpha-CsPbI3: reactive molecular dynamics simulation, S Kumar and T Mishra and RK Sahu, JOURNAL OF MATERIALS CHEMISTRY C, 10, 12091-12105 (2022). (DOI: 10.1039/d2tc02298b) (abstract)
Comparative Investigation on the Properties and Molecular Mechanisms of Natural Phenolic Compounds and Rubber Polymers to Inhibit Oxidative Aging of Asphalt Binders, FH Yang and Z Hu and HY Xi, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 2022, 5700516 (2022). (DOI: 10.1155/2022/5700516) (abstract)
Interface-related deformation phenomena in metallic glass/high entropy nanolaminates, Q Xu and D Sopu and X Yuan and D Kiener and J Eckert, ACTA MATERIALIA, 237, 118191 (2022). (DOI: 10.1016/j.actamat.2022.118191) (abstract)
Molecular Dynamics Simulation of Crack Growth in Mono-Crystal Nickel With Voids and Inclusions, ZX Cheng and H Wang and GR Liu and GY Li, INTERNATIONAL JOURNAL OF COMPUTATIONAL METHODS, 19, 2250026 (2022). (DOI: 10.1142/S0219876222500268) (abstract)
Buckling of graphene under compressive strain: DFT calculations and second generation REBO potential, C Chil and J Durinck and C Coupeau, EXTREME MECHANICS LETTERS, 56, 101845 (2022). (DOI: 10.1016/j.eml.2022.101845) (abstract)
Analysis of localized excitons in strained monolayer WSe2 by first principles calculations, J Jiang and R Pachter, NANOSCALE, 14, 11378-11387 (2022). (DOI: 10.1039/d2nr02746a) (abstract)
Atomic insights into the size effect of glassy domain on the propagation of plastic deformation carriers in crystal-glass nanocomposite, KF Gan and DS Yan, JOURNAL OF APPLIED PHYSICS, 132, 045103 (2022). (DOI: 10.1063/5.0098243) (abstract)
Defect-driven anomalous transport in fast-ion conducting solid electrolytes, AD Poletayev and JA Dawson and MS Islam and AM Lindenberg, NATURE MATERIALS, 21, 1066-+ (2022). (DOI: 10.1038/s41563-022-01316-z) (abstract)
Topological digestion drives time-varying rheology of entangled DNA fluids, D Michieletto and P Neill and S Weir and D Evans and N Crist and VA Martinez and RM Robertson-Anderson, NATURE COMMUNICATIONS, 13, 4389 (2022). (DOI: 10.1038/s41467-022-31828-w) (abstract)
Size of Nanoscale Domains in Inhomogeneous Surfaces Determines Ice Nucleation, CB Zhang and YT Wang and JJ Wang and X Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 13373-13380 (2022). (DOI: 10.1021/acs.jpcc.2c02647) (abstract)
NOx on Al: The Unusual Adsorption Site Preference and the Attraction among Adsorbates, PQ Hai and C Wu and XD Ding, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 11971-11980 (2022). (DOI: 10.1021/acs.jpcc.2c02777) (abstract)
Effect of fluids on the critical energy release rate of typical components in shale and andesite by molecular simulations, TH Wu and A Firoozabadi, JOURNAL OF CHEMICAL PHYSICS, 157, 044701 (2022). (DOI: 10.1063/5.0090157) (abstract)
Cross-correlation corrected friction in generalized Langevin models: Application to the continuous Asakura-Oosawa model, V Klippenstein and NFA van der Vegt, JOURNAL OF CHEMICAL PHYSICS, 157, 044103 (2022). (DOI: 10.1063/5.0093056) (abstract)
Anisotropic atomistic shock response mechanisms of aramid crystals, EJ Gurniak and SC Tiwari and SW Hong and A Nakano and RK Kalia and P Vashishta and PS Branicio, JOURNAL OF CHEMICAL PHYSICS, 157, 044105 (2022). (DOI: 10.1063/5.0102293) (abstract)
Annealing glasses by cyclic shear deformation, P Das and ADS Parmar and S Sastry, JOURNAL OF CHEMICAL PHYSICS, 157, 044501 (2022). (DOI: 10.1063/5.0100523) (abstract)
BaO-doped silicate and borosilicate glasses for enhanced chemical durability: molecular dynamics simulations based strategy for glass design, P Sahu and SKM Ali, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 1477-1500 (2022). (DOI: 10.1039/d2me00094f) (abstract)
Fingerprinting Brownian Motions of Polymers under Flow, ZQ Shen and JMY Carrillo and BG Sumpter and YY Wang, PHYSICAL REVIEW LETTERS, 129, 057801 (2022). (DOI: 10.1103/PhysRevLett.129.057801) (abstract)
Migration of active rings in porous media, L Theeyancheri and S Chaki and T Bhattacharjee and R Chakrabarti, PHYSICAL REVIEW E, 106, 014504 (2022). (DOI: 10.1103/PhysRevE.106.014504) (abstract)
A dilemma in calculating ethane absolute adsorption in shale gas reservoirs: A theoretical approach, B Liu and S Babaei and LH Bai and SS Tian and H Ghasemzadeh and M Rashidi and M Ostadhassan, CHEMICAL ENGINEERING JOURNAL, 450, 138242 (2022). (DOI: 10.1016/j.cej.2022.138242) (abstract)
Multiscale machine-learning interatomic potentials for ferromagnetic and liquid iron, J Byggmastar and G Nikoulis and A Fellman and F Granberg and F Djurabekova and K Nordlund, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 305402 (2022). (DOI: 10.1088/1361-648X/ac6f39) (abstract)
Thermal conductivity temperature dependence of water confined in nanoporous silicon, XR Wang and W Goncalves and D Lacroix and M Isaiev and S Gomes and K Termentzidis, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 305701 (2022). (DOI: 10.1088/1361-648X/ac664b) (abstract)
Interfacial Properties and Fragmentation Process in ZnO Nanowire Coated Hybrid Carbon Fiber Composite: A Multiscale Modeling Approach, P Marashizadeh and M Abshirini and MC Saha and LL Huang and YT Liu, ADVANCED THEORY AND SIMULATIONS, 5, 2200240 (2022). (DOI: 10.1002/adts.202200240) (abstract)
Enhanced Heat Transport Capability across Boron Nitride/Copper Interface through Inelastic Phonon Scattering, JJ Wang and ZY Wang and KM Yang and NQ Chen and JM Ni and J Song and Q Li and FY Sun and Y Liu and TX Fan, ADVANCED FUNCTIONAL MATERIALS, 32, 2206545 (2022). (DOI: 10.1002/adfm.202206545) (abstract)
Effect of stacking order on the vibration properties of bilayer black phosphorus, JC Zhang and DC Hou and RM Liu and LF Wang, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 478, 20220294 (2022). (DOI: 10.1098/rspa.2022.0294) (abstract)
Designing Heterogeneous Surfaces of Two-Dimensional Nanosheets to Maximize Mechanical Reinforcing of Polymer Nanocomposites via Molecular Dynamics Simulation, K Gao and YD Huang and Y Han and YY Gao and CB Dong and J Liu and FZ Li and LQ Zhang, MACROMOLECULES, 55, 6620-6632 (2022). (DOI: 10.1021/acs.macromol.2c00375) (abstract)
Molecular dynamic investigation on the thermophysical properties of binary molten carbonate mixtures, FH Song and LY Liu and YC Wang and J Fan and XR Zhao, JOURNAL OF MOLECULAR LIQUIDS, 363, 119922 (2022). (DOI: 10.1016/j.molliq.2022.119922) (abstract)
Computational modelling of the local structure and thermophysical properties of ternary MgCl2-NaCl-KCl salt for thermal energy storage applications, M Lambrecht and MT de Miguel and MI Lasanta and G Garcia- Martin and FJ Perez, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 196, 123273 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123273) (abstract)
An atomistic perspective on the diffusion and permeation of hydrogen and isotopes through an engineered nanoporous silica membrane using molecular dynamics simulations, P Sahu and SM Ali, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 1501-1515 (2022). (DOI: 10.1039/d2me00041e) (abstract)
Phase transition in medium entropy alloy CoCrNi under quasi-isentropic compression, ZC Xie and WR Jian and SZ Xu and IJ Beyerlein and XQ Zhang and XH Yao and R Zhang, INTERNATIONAL JOURNAL OF PLASTICITY, 157, 103389 (2022). (DOI: 10.1016/j.ijplas.2022.103389) (abstract)
Influence of atomic incident kinetic energy on crystalline quality of epitaxial GaN thin films: A molecular dynamics study, R Li and G Wu and K Liang and LH Xue and SZ Wang and S Liu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 150, 106979 (2022). (DOI: 10.1016/j.mssp.2022.106979) (abstract)
Dynamic exfoliation of graphene in various solvents: All-atom molecular simulations, SH Chen and QJ Li and D He and YL Liu and L Wang and MS Wang, CHEMICAL PHYSICS LETTERS, 804, 139900 (2022). (DOI: 10.1016/j.cplett.2022.139900) (abstract)
Manipulating mechanism of the electrokinetic flow of ionic liquids confined in silica nanochannel, JY Qin and YL Wang and ZD Gan and WL Ma and F Huo and Y Nie and C Yang and HY He, CHEMICAL ENGINEERING SCIENCE, 260, 117913 (2022). (DOI: 10.1016/j.ces.2022.117913) (abstract)
Langevin dynamics simulation on optimal conditions for large and stable loops of adsorbed homopolymers on substrates, RX Lu and Y Zhou and QH Yang and JH Huang, SOFT MATTER, 18, 5989-5998 (2022). (DOI: 10.1039/d2sm00553k) (abstract)
Cooperative Reaction of Hydrogen-Networked Water Molecules at the SiC-H2O2 Solution Interface: Microscopic Insights from Ab Initio Molecular Dynamics, T Morishita and M Kayanuma and T Nakamura and T Kato, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 12441-12449 (2022). (DOI: 10.1021/acs.jpcc.2c02464) (abstract)
Graphene oxide-induced structural morphology and colloidal interaction at water-oil interface, K Chen and ZJ Xu and XN Yang, JOURNAL OF MOLECULAR LIQUIDS, 363, 119854 (2022). (DOI: 10.1016/j.molliq.2022.119854) (abstract)
Solid-state bonding behavior between surface-nanostructured Cu and Au: a molecular dynamics simulation, H Tatsumi and CR Kao and H Nishikawa, SCIENTIFIC REPORTS, 12, 12755 (2022). (DOI: 10.1038/s41598-022-17119-w) (abstract)
Unifying Weak and Strong Charge Correlations within the Random Phase Approximation: Polyampholytes of Various Sequences, AM Rumyantsev and A Johner and MV Tirrell and JJ de Pablo, MACROMOLECULES, 55, 6260-6274 (2022). (DOI: 10.1021/acs.macromol.2c00569) (abstract)
Stability of (100) dislocations formed in W collision cascades, U Bhardwaj and AE Sand and M Warrier, JOURNAL OF NUCLEAR MATERIALS, 569, 153938 (2022). (DOI: 10.1016/j.jnucmat.2022.153938) (abstract)
Interfacial dislocation evolution and yield mechanism of nickel-based single crystal superalloy: A molecular dynamics research, P Zhang and LF Zhang and Q Zhu and G Chen and CJ Wang and GH Fan and HY Qin, MATERIALS TODAY COMMUNICATIONS, 32, 104006 (2022). (DOI: 10.1016/j.mtcomm.2022.104006) (abstract)
Friction reduction in grafted carbon nanochannels by applying an electric field, O Saleki and A Moosavi and SK Hannani, COMPUTATIONAL MATERIALS SCIENCE, 213, 111676 (2022). (DOI: 10.1016/j.commatsci.2022.111676) (abstract)
Effect of water film on the nano-scratching process of 4H-SiC under the constant load, YQ Zhou and YH Huang and JM Li and FL Zhu, TRIBOLOGY INTERNATIONAL, 175, 107802 (2022). (DOI: 10.1016/j.triboint.2022.107802) (abstract)
Effect of rare earth element on amorphization and deformation behavior of crystalline/amorphous dual-phase Mg alloys, JJ Du and HY Song and MR An and YL Li, MATERIALS & DESIGN, 221, 110979 (2022). (DOI: 10.1016/j.matdes.2022.110979) (abstract)
Data-driven modeling for thermo-elastic properties of vacancy-defective graphene reinforced nanocomposites with its application to functionally graded beams, SY Zhao and YY Zhang and YH Zhang and W Zhang and J Yang and S Kitipornchai, ENGINEERING WITH COMPUTERS (2022). (DOI: 10.1007/s00366-022-01710-w) (abstract)
Dielectric response of thin water films: a thermodynamic perspective, SJ Cox and PL Geissler, CHEMICAL SCIENCE, 13, 9102-9111 (2022). (DOI: 10.1039/d2sc01243j) (abstract)
Stiffening of nanoporous gold: experiment, simulation and theory, C Melis and G Pia and E Sogne and A Falqui and S Giordano and F Delogu and L Colombo, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 858 (2022). (DOI: 10.1140/epjp/s13360-022-03041-7) (abstract)
Hydrogenated Graphene with Tunable Poisson's Ratio Using Machine Learning: Implication for Wearable Devices and Strain Sensors, VH Ho and CT Nguyen and HD Nguyen and HS Oh and M Shin and SY Kim, ACS APPLIED NANO MATERIALS, 5, 10617-10627 (2022). (DOI: 10.1021/acsanm.2c01950) (abstract)
Atomistic simulation of helium diffusion and clustering in plutonium dioxide, E Murray and Y Zhou and P Slater and R Smith and P Goddard and H Steele, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 20709-20720 (2022). (DOI: 10.1039/d2cp02244c) (abstract)
Molecular investigations of the prenucleation mechanism of bone-like apatite assisted by type I collagen nanofibrils: insights into intrafibrillar mineralization, ZY Xue and X Wang and DG Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 18931-18942 (2022). (DOI: 10.1039/d2cp02573f) (abstract)
Exponential Water Uptake in lonomer Membranes Results from Polymer Plasticization, A Barnett and JJ Karnes and JB Lu and DRM Jr and JS Oakdale and KN Grew and JP McClure and V Molinero, MACROMOLECULES, 55, 6762-6774 (2022). (DOI: 10.1021/acs.macromol.2c01042) (abstract)
Unusual Glass Transition Breadths of Ionomers: Effects of Thermal Treatment and Charge-Carrying Side Chains, H Umana-Kossio and TD Nguyen and JRY Wang and MO de la Cruz and JM Torkelson, MACROMOLECULES, 55, 6536-6546 (2022). (DOI: 10.1021/acs.macromol.2c00180) (abstract)
Atomistic simulations of 40Ar diffusion in muscovite, J Nteme and S Scaillet and P Brault and L Tassan-Got, GEOCHIMICA ET COSMOCHIMICA ACTA, 331, 123-142 (2022). (DOI: 10.1016/j.gca.2022.05.004) (abstract)
Energetically deposited cluster assembly of metallic glasses, SP Chilakalapudi and S Katnagallu and A Sarkar and PH Cao and W Wenzel and H Hahn, ACTA MATERIALIA, 237, 118152 (2022). (DOI: 10.1016/j.actamat.2022.118152) (abstract)
Soft-phonon anharmonicity, floppy modes, and Na diffusion in Na3FY (Y = S, Se, Te): Ab initio and machine-learned molecular dynamics simulations, MK Gupta and S Kumar and R Mittal and SL Chaplot, PHYSICAL REVIEW B, 106, 014311 (2022). (DOI: 10.1103/PhysRevB.106.014311) (abstract)
First hyperpolarizability of water in bulk liquid phase: long-range electrostatic effects included via the second hyperpolarizability, G Le Breton and O Bonhomme and E Benichou and C Loison, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 19463-19472 (2022). (DOI: 10.1039/d2cp00803c) (abstract)
Pollution caused by nanoplastics: adverse effects and mechanisms of interaction via molecular simulation, YM Oliveira and NS Vernin and DM Bila and M Marques and FW Tavares, PEERJ, 10, e13618 (2022). (DOI: 10.7717/peerj.13618) (abstract)
Predicting and Rationalizing the Soret Coefficient of Binary Lennard- Jones Mixtures in the Liquid State, NER Zimmermann and G Guevara- Carrion and J Vrabec and N Hansen, ADVANCED THEORY AND SIMULATIONS, 5, 2200311 (2022). (DOI: 10.1002/adts.202200311) (abstract)
In-silico investigations of dynamic mechanical behavior of Bombyx mori silk fibroin nanostructure under cyclic deformations and associated molecular mechanisms, M Patel and SP Singh and DK Dubey, JOURNAL OF POLYMER SCIENCE, 60, 2899-2920 (2022). (DOI: 10.1002/pol.20220207) (abstract)
Deformation induced solute segregation and GP zone formation in Mg-Al and Mg-Zn binary alloys, TT Sasaki and JY Lin and P Yi and ZH Li and SE Prameela and A Park and E Lipkin and A Lee and ML Falk and TP Weihs and K Hono, SCRIPTA MATERIALIA, 220, 114924 (2022). (DOI: 10.1016/j.scriptamat.2022.114924) (abstract)
The effect of binders on the compressive mechanical behavior and impact resistance of graphene self-assembled ball, YF Zhao and F Wu and Y Zhao and C Sui and C Wang and HF Tan, COMPUTATIONAL MATERIALS SCIENCE, 213, 111674 (2022). (DOI: 10.1016/j.commatsci.2022.111674) (abstract)
Machine learning enables interpretable discovery of innovative polymers for gas separation membranes, J Yang and L Tao and JL He and JR McCutcheon and Y Li, SCIENCE ADVANCES, 8, eabn9545 (2022). (DOI: 10.1126/sciadv.abn9545) (abstract)
Different shear regimes in the dense granular flow in a vertical channel, B Debnath and KK Rao and V Kumaran, JOURNAL OF FLUID MECHANICS, 945, A25 (2022). (DOI: 10.1017/jfm.2022.482) (abstract)
Composition-transferable machine learning potential for LiCl-KCl molten salts validated by high-energy x-ray diffraction, JC Guo and L Ward and Y Babuji and N Hoyt and M Williamson and I Foster and N Jackson and C Benmore and G Sivaraman, PHYSICAL REVIEW B, 106, 014209 (2022). (DOI: 10.1103/PhysRevB.106.014209) (abstract)
Molecular dynamics simulation of obstacle number effect on heat and mass transfer of argon flow inside the platinum nanochabnnels, J Chen and ZM Saleh and N Saadoon and MMA Zahra and MG Said and US Altimari and AH Adhab and ES Abood and SK Hadrawi and A Alizadeh and M Hekmatifar, JOURNAL OF MOLECULAR LIQUIDS, 363, 119871 (2022). (DOI: 10.1016/j.molliq.2022.119871) (abstract)
Characterization and visualization of grain boundary disconnections, IS Winter and T Oppelstrup and T Frolov and RE Rudd, ACTA MATERIALIA, 237, 118067 (2022). (DOI: 10.1016/j.actamat.2022.118067) (abstract)
Molecular dynamics simulation on micro-explosion of water-in-oil droplets in presence of solid particles or electric field, MR Wei and SW Yang and HL Ju and GL Guo, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 196, 123263 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123263) (abstract)
Effects of Ca substitution on the local structure and oxide-ion behavior of layered perovskite lanthanum nickelate, N Kitamura and K Kimura and N Ishida and C Ishibashi and Y Idemoto, FRONTIERS IN MATERIALS, 9, 954729 (2022). (DOI: 10.3389/fmats.2022.954729) (abstract)
Simulating Microswimmers Under Confinement With Dissipative Particle (Hydro) Dynamics, CMB Gutierrez and J Martin-Roca and V Bianco and I Pagonabarraga and C Valeriani, FRONTIERS IN PHYSICS, 10, 926609 (2022). (DOI: 10.3389/fphy.2022.926609) (abstract)
Extensive Stable Physical Contacts between a Nanoparticle and a Highly Repulsive Polymeric Layer, SA Etha and TH Pial and S Das, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 5715-5725 (2022). (DOI: 10.1021/acs.jpcb.2c04010) (abstract)
Evaluating the predictive power of machine learning model for shear transformation in metallic glasses using metrics for an imbalanced dataset, J Lee and S Ryu, FRONTIERS IN MATERIALS, 9, 874339 (2022). (DOI: 10.3389/fmats.2022.874339) (abstract)
Effect of microstructure of nanoparticles and surrounding alcohol groups on energy transfer efficiency, L Zhang and YY Jing and PP Qu and WJ Wang and XY Yao and LC Tian, APPLIED THERMAL ENGINEERING, 215, 119031 (2022). (DOI: 10.1016/j.applthermaleng.2022.119031) (abstract)
Design of lightweight and ultrastrong nanoarchitected carbon by a coarse-grained model, SH Liu and YJ Hu and Z Qin, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 161, 107066 (2022). (DOI: 10.1016/j.compositesa.2022.107066) (abstract)
Surface Roughness Explains the Observed Water Contact Angle and Slip Length on 2D Hexagonal Boron Nitride, AK Verma and AG Rajan, LANGMUIR (2022). (DOI: 10.1021/acs.langmuir.2c00972) (abstract)
Mechanical Destabilization and Cage Transformations in Water Vacancy- Contained CO2 Hydrates, JJ Liu and R Fu and YW Lin and Q Shi and YS Liu and T Li and ZS Zhang and JY Wu, ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2022). (DOI: 10.1021/acssuschemeng.2c03072) (abstract)
Molecular Insights into the Effect of Asymmetric Anions on Lithium Coordination and Transport Properties in Salt-Doped Poly(ionic liquid) Electrolytes, JJ Li and RY He and H Yuan and F Fang and GB Zhou and Z Yang, MACROMOLECULES, 55, 6703-6715 (2022). (DOI: 10.1021/acs.macromol.2c00159) (abstract)
Structural, dynamic, and diffusion properties of a Li-6(PS4)SCl superionic conductor from molecular dynamics simulations; prediction of a dramatically improved conductor, T Das and BV Merinov and MY Yang and WA Goddard, JOURNAL OF MATERIALS CHEMISTRY A, 10, 16319-16327 (2022). (DOI: 10.1039/d2ta02715a) (abstract)
Machine-Learning-Based Exploration of Bending Flexoelectricity in Novel 2D Van der Waals Bilayers, B Javvaji and XY Zhuang and T Rabczuk and B Mortazavi, ADVANCED ENERGY MATERIALS, 12, 2201370 (2022). (DOI: 10.1002/aenm.202201370) (abstract)
A classical equation that accounts for observations of non-Arrhenius and cryogenic grain boundary migration, ER Homer and OK Johnson and D Britton and JE Patterson and ET Sevy and GB Thompson, NPJ COMPUTATIONAL MATERIALS, 8, 157 (2022). (DOI: 10.1038/s41524-022-00835-2) (abstract)
Probing electrolyte-silica interactions through simulations of the infrared spectroscopy of nanoscale pores, HS Senanayake and JA Greathouse and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 157, 034702 (2022). (DOI: 10.1063/5.0100583) (abstract)
Nonequilibrium plastic roughening of metallic glasses yields self- affine topographies with strain-rate and temperature-dependent scaling exponents, WG Nohring and AR Hinkle and L Pastewka, PHYSICAL REVIEW MATERIALS, 6, 075603 (2022). (DOI: 10.1103/PhysRevMaterials.6.075603) (abstract)
Attenuation of the Bauschinger effect and enhancement of tension- compression asymmetry in single crystal aluminum by temperature, JC Shen and JJ Zhou and G Zhao and CY Gong and JG Yu and ZH Xia and FK Xian, RSC ADVANCES, 12, 21235-21246 (2022). (DOI: 10.1039/d2ra03051a) (abstract)
Matrix free polymer nanocomposites from amphiphilic hairy nanoparticles: Solvent selectivity and mechanical properties, AA Lazutin and VV Vasilevskaya, POLYMER, 255, 125172 (2022). (DOI: 10.1016/j.polymer.2022.125172) (abstract)
Orientational wetting and dynamical correlations toward glass transition on the surface of imidazolium-based ionic liquids, M Liu and HS Liu and HL Peng, JOURNAL OF CHEMICAL PHYSICS, 157, 034701 (2022). (DOI: 10.1063/5.0099845) (abstract)
Brittle yielding in supercooled liquids below the critical temperature of mode coupling theory, K Lamp and N Kuechler and J Horbach, JOURNAL OF CHEMICAL PHYSICS, 157, 034501 (2022). (DOI: 10.1063/5.0086626) (abstract)
Microscopic residual stress evolution at the SiC/Al interface during nanoindentation via molecular dynamics simulation, YX Liu and QP Wang and CY Lu and TT Xue and B Hu and C Zhang, SURFACES AND INTERFACES, 33, 102210 (2022). (DOI: 10.1016/j.surfin.2022.102210) (abstract)
Learning Grain-Boundary Segregation: From First Principles to Polycrystals, M Wagih and CA Schuh, PHYSICAL REVIEW LETTERS, 129, 046102 (2022). (DOI: 10.1103/PhysRevLett.129.046102) (abstract)
Anisotropic correlations of plasticity on the yielding of metallic glasses, SH Cui and HS Liu and HL Peng, PHYSICAL REVIEW E, 106, 014607 (2022). (DOI: 10.1103/PhysRevE.106.014607) (abstract)
Tunnel cation and water structures of todorokite: Insights into metal partitioning and isotopic fractionation, J Kim and KD Kwon, GEOCHIMICA ET COSMOCHIMICA ACTA, 333, 153-165 (2022). (DOI: 10.1016/j.gca.2022.07.008) (abstract)
All-atomistic molecular dynamics study of the glass transition of amorphous polymers, Z Tang and S Okazaki, POLYMER, 254, 125044 (2022). (DOI: 10.1016/j.polymer.2022.125044) (abstract)
Selective amorphization of SiGe in Si/SiGe nanostructures via high energy Si plus implant, EM Turner and Q Campbell and I Avci and WJ Weber and P Lu and GT Wang and KS Jones, JOURNAL OF APPLIED PHYSICS, 132, 034301 (2022). (DOI: 10.1063/5.0094185) (abstract)
Deviatoric stress driven transient melting below the glass transition temperature in shocked polymers, J Macatangay and BW Hamilton and A Strachan, JOURNAL OF APPLIED PHYSICS, 132, 035901 (2022). (DOI: 10.1063/5.0095731) (abstract)
Surface segregation and relaxation in free-standing Ni1-xCux alloy nanofilms, X Ji and S Sun and TY Zhang, JOURNAL OF APPLIED PHYSICS, 132, 035303 (2022). (DOI: 10.1063/5.0094921) (abstract)
The effect of orientation and pore size on nano mechanical behaviour of Ag thin films: a comparison between experiment and atomistic simulation, AK Panda and D Ramachandran and A Singh and R Thirumurugesan and R Mythili, PHILOSOPHICAL MAGAZINE, 102, 2119-2162 (2022). (DOI: 10.1080/14786435.2022.2100938) (abstract)
Recent advances in density functional theory and molecular dynamics simulation of mechanical, interfacial, and thermal properties of natural gas hydrates in Canada, S Mathews and S Daghash and A Rey and P Servio, CANADIAN JOURNAL OF CHEMICAL ENGINEERING, 100, 2557-2571 (2022). (DOI: 10.1002/cjce.24516) (abstract)
Energy-efficient pathway for selectively exciting solute molecules to high vibrational states via solvent vibration-polariton pumping, TE Li and A Nitzan and JE Subotnik, NATURE COMMUNICATIONS, 13, 4203 (2022). (DOI: 10.1038/s41467-022-31703-8) (abstract)
Investigation of fracture in porous materials: a phase-field fracture study informed by ReaxFF, B He and T Vo and P Newell, ENGINEERING WITH COMPUTERS (2022). (DOI: 10.1007/s00366-022-01708-4) (abstract)
Predicting pullout strength of pedicle screws in broken bones from X-ray images, YY Tsai and MK Hsieh and PL Lai and CL Tai and SW Chang, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 134, 105366 (2022). (DOI: 10.1016/j.jmbbm.2022.105366) (abstract)
Designing Adsorptive Gating via Linker Side-Chain Functionalization in a Honeycomb-MOF, J Berger and A Schneemann and I Hante and Y Jing and JD Evans and Y Hijikata and J Pirillo and T Toyao and KI Shimizu and SI Noro and G Kieslich and RA Fischer, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 12755-12764 (2022). (DOI: 10.1021/acs.jpcc.2c01979) (abstract)
Molecular Dynamics Simulation Study of the Far-Infrared Spectrum of a Deep Eutectic Solvent, GSA Reis and RMD Souza and MCC Ribeiro, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 5695-5705 (2022). (DOI: 10.1021/acs.jpcb.2c03277) (abstract)
Clustering of self-thermophilic asymmetric dimers: the relevance of hydrodynamics, S Roca-Bonet and M Wagner and M Ripoll, SOFT MATTER, 18, 7741-7751 (2022). (DOI: 10.1039/d2sm00523a) (abstract)
Carbon nanomaterials in nickel and iron helping to disperse or release He atoms, G Wei and SL Hu and GX Cai and ZQ Chen and CZ Jiang and F Ren, MATERIALS TODAY COMMUNICATIONS, 32, 104024 (2022). (DOI: 10.1016/j.mtcomm.2022.104024) (abstract)
Molecular dynamic simulations study on the structure and properties of Li2O-containing magnesium aluminosilicate glasses, CY Chen and C Zhong and A Li and SX Huang and Y Zhang and HD Zeng and Q Zu, MATERIALS TODAY COMMUNICATIONS, 32, 103945 (2022). (DOI: 10.1016/j.mtcomm.2022.103945) (abstract)
Molecular dynamics simulation of mechanism of interaction between dislocation and amorphism in magnesium, BJ Zhang and MR An and T Hu and L Han, ACTA PHYSICA SINICA, 71, 143101 (2022). (DOI: 10.7498/aps.71.20212318) (abstract)
Water-icing-triggered scalable and controllable exfoliation of hexagonal boron nitride nanosheets, LL An and R Gu and B Zhong and YL Yu and JY Zhang, CELL REPORTS PHYSICAL SCIENCE, 3, 100941 (2022). (DOI: 10.1016/j.xcrp.2022.100941) (abstract)
Phase Separation and Correlated Motions in Motorized Genome, ZL Jiang and YF Qi and K Kamat and B Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 5619-5628 (2022). (DOI: 10.1021/acs.jpcb.2c03238) (abstract)
Insight into photo-Fenton reaction mechanism on a magnetite-GO nanocomposite: Computational and experimental investigations, J Kuntail and U Kumar and I Sinha, MOLECULAR CATALYSIS, 528, 112491 (2022). (DOI: 10.1016/j.mcat.2022.112491) (abstract)
Deformation and damage characteristics of copper/honeycomb-graphene under shock loading, YC Wu and JL Shao and HF Zhan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 230, 107544 (2022). (DOI: 10.1016/j.ijmecsci.2022.107544) (abstract)
Plastics and sustainability in the same breath: Machine learning- assisted optimization of coarse-grained models for polyvinyl chloride as a common polymer in the built environment, H Ghasemi and H Yazdani, RESOURCES CONSERVATION AND RECYCLING, 186, 106510 (2022). (DOI: 10.1016/j.resconrec.2022.106510) (abstract)
Two-dimensional ionic liquids with an anomalous stepwise melting process and ultrahigh CO2 adsorption capacity, YL Wang and YM Lu and CL Wang and YQ Zhang and F Huo and HY He and SJ Zhang, CELL REPORTS PHYSICAL SCIENCE, 3, 100979 (2022). (DOI: 10.1016/j.xcrp.2022.100979) (abstract)
A novel acceleration method for molecular dynamics of crystal silicon on GPUs using OpenACC, JG Liang and Y Fu and R Hua and H Zhang and WQ Zhu and YX Ye, SOFTWARE-PRACTICE & EXPERIENCE, 52, 2226-2240 (2022). (DOI: 10.1002/spe.3123) (abstract)
Microporous polymer adsorptive membranes with high processing capacity for molecular separation, ZG Wang and XF Luo and ZJ Song and K Lu and SW Zhu and YS Yang and YT Zhang and WX Fang and J Jin, NATURE COMMUNICATIONS, 13, 4169 (2022). (DOI: 10.1038/s41467-022-31575-y) (abstract)
Lithium Solvation and Mobility in Ionic Liquid Electrolytes with Asymmetric Sulfonyl-Cyano Anion, D Penley and XY Wang and YY Lee and MN Garaga and R Ghahremani and S Greenbaum and EJ Maginn and B Gurkan, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 67, 1810-1823 (2022). (DOI: 10.1021/acs.jced.2c00294) (abstract)
Dimension Effects of Graphene Sheets as Building Blocks: Implications for Thermal Conductivity Improvement of Graphene Films, ZR Li and P He and YX Ping and N Guo and XZ Zeng and SW Yang and GQ Ding, ACS APPLIED NANO MATERIALS, 5, 10471-10484 (2022). (DOI: 10.1021/acsanm.2c01816) (abstract)
A molecular dynamic simulation on the memory effect of methane hydrate, X Zheng and LW Cheng and B Liu and S Ban and GJ Chen, JOURNAL OF MOLECULAR LIQUIDS, 363, 119831 (2022). (DOI: 10.1016/j.molliq.2022.119831) (abstract)
Distribution of ripples in graphene membranes, J Yu and MI Katsnelson and TZ Zhang and SJ Yuan, PHYSICAL REVIEW B, 106, 045418 (2022). (DOI: 10.1103/PhysRevB.106.045418) (abstract)
Floc Size Distributions of Cohesive Sediment in Homogeneous Isotropic Turbulence, ML Yu and X Yu and S Balachandar and AJ Manning, FRONTIERS IN EARTH SCIENCE, 10, 815652 (2022). (DOI: 10.3389/feart.2022.815652) (abstract)
Electromechanical coupling in high-pressured superconducting Nb3Sn: analytical and simulation models, YX He and ZT Shi and L Qiao and GS Xiao and ZQ Li and L Yang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 230, 107541 (2022). (DOI: 10.1016/j.ijmecsci.2022.107541) (abstract)
The physics of liquid-to-solid transitions in multi- domain protein condensates, S Ranganathan and E Shakhnovich, BIOPHYSICAL JOURNAL, 121, 2751-2766 (2022). (DOI: 10.1016/j.bpj.2022.06.013) (abstract)
Insights of cationic diffusion in nickel-based honeycomb layered tellurates using molecular dynamics simulation, K Sau and T Ikeshoji, SOLID STATE IONICS, 383, 115982 (2022). (DOI: 10.1016/j.ssi.2022.115982) (abstract)
Formation of high density stacking faults in polycrystalline 3C-SiC by vibration-assisted diamond cutting, L Zhao and JG Zhang and JJ Zhang and A Hartmaier and T Sun, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 42, 5448-5457 (2022). (DOI: 10.1016/j.jeurceramsoc.2022.06.002) (abstract)
The atomic obstacle size influence on the Hydrogen flow inside a nanochannel: A molecular dynamics approach to predict the fluid atomic arrangements, AM Alqahtani and SM Sajadi and AS Al-Johani and KAM Alharbi and AES Ahmed and I Tlili, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 143, 547-558 (2022). (DOI: 10.1016/j.enganabound.2022.06.027) (abstract)
Comparison of bulk basic properties with different existing Ni-Fe-O empirical potentials for Fe3O4 and NiFe2O4 spinel ferrites, OA Restrepo and O Arnache and J Restrepo and CS Becquart and N Mousseau, COMPUTATIONAL MATERIALS SCIENCE, 213, 111653 (2022). (DOI: 10.1016/j.commatsci.2022.111653) (abstract)
Impact of crosslinker on stereochemistry of a dynamic covalent polymer network: A molecular dynamics simulation, YR Sliozberg and F Gardea and Q Zhou and SA Sukhishvili, CHEMICAL PHYSICS LETTERS, 804, 139858 (2022). (DOI: 10.1016/j.cplett.2022.139858) (abstract)
A study of conformational variation of temperature-dependent PEEK molecular structures subject to stretching speeds by molecular dynamics simulations, T Yi, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 36, 4143-4151 (2022). (DOI: 10.1007/s12206-022-0732-3) (abstract)
In situ atomic-scale observation of dislocation climb and grain boundary evolution in nanostructured metal, SF Chu and P Liu and Y Zhang and XD Wang and SX Song and T Zhu and Z Zhang and XD Han and BD Sun and MW Chen, NATURE COMMUNICATIONS, 13, 4151 (2022). (DOI: 10.1038/s41467-022-31800-8) (abstract)
A Tunable, Particle-Based Model for the Diverse Conformations Exhibited by Chiral Homopolymers, N Buchanan and J Provenzano and P Padmanabhan, MACROMOLECULES, 55, 6321-6331 (2022). (DOI: 10.1021/acs.macromol.2c00613) (abstract)
Ring-Filling Effect on Stress-Strain Curves of Randomly End-Linked Tetra-Arm Prepolymers, K Hagita and T Murashima and T Ohkuma and H Jinnai, MACROMOLECULES, 55, 6547-6561 (2022). (DOI: 10.1021/acs.macromol.2c00451) (abstract)
Spontaneous Crystallization for Tailoring Polymorphic Nanoscale Nickel with Superior Hardness, MK Zakaryan and SM Estalaki and S Kharatyan and AM Matzner and AS Mukasyan and TF Luo and KV Manukyan, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 12301-12312 (2022). (DOI: 10.1021/acs.jpcc.2c03612) (abstract)
Effects of mold shape mold vibration and substrate composition in FeNiCrCoMn high entropy alloys nanoimprint, V Nguyen and NTT Binh and TH Fang, MATERIALS TODAY COMMUNICATIONS, 32, 104042 (2022). (DOI: 10.1016/j.mtcomm.2022.104042) (abstract)
Effects of temperature and hard segment content on the interfacial mechanical properties of graphene/thermoplastic polyurethane composites: A molecular dynamics study, YY Wang and GP Zou and L Shang, COMPUTATIONAL MATERIALS SCIENCE, 213, 111635 (2022). (DOI: 10.1016/j.commatsci.2022.111635) (abstract)
Turbostratic Boron-Carbon-Nitrogen and Boron Nitride by Flash Joule Heating, WY Chen and JT Li and C Ge and Z Yuan and WA Algozeeb and PA Advincula and GH Gao and JH Chen and KX Ling and CH Choi and EA McHugh and KM Wyss and DX Luong and Z Wang and YM Han and JM Tour, ADVANCED MATERIALS, 34, 2202666 (2022). (DOI: 10.1002/adma.202202666) (abstract)
Evaporation of ultra-thin water film on hot spot with nanopillar array, XH Huang and RK Liu and ZY Liu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 182, 107807 (2022). (DOI: 10.1016/j.ijthermalsci.2022.107807) (abstract)
Does speed kill or make friction better?-Designing materials for high velocity sliding, SJ Eder and PG Grutzmacher and MR Ripoll and C Gachot and D Dini, APPLIED MATERIALS TODAY, 29, 101588 (2022). (DOI: 10.1016/j.apmt.2022.101588) (abstract)
Wear mechanism of nanotwinned cBN tools in nano-cutting Ni-Cr-Fe alloy by molecular dynamics simulation, ZP Hao and H Zhang and YH Fan and GW Cui, JOURNAL OF MANUFACTURING PROCESSES, 81, 490-504 (2022). (DOI: 10.1016/j.jmapro.2022.07.023) (abstract)
Collective transport of ions through carbon nanotubes under alternating electric field, XX Zhang and S Duan and DQ Zheng and WR Zhong, ACTA MECHANICA, 233, 3423-3431 (2022). (DOI: 10.1007/s00707-022-03246-y) (abstract)
Slip transmission and voiding during slip band Intersections in Fe70Ni10Cr20 stainless steel, X Zhou and R Skelton and RB Sills and C San Marchi, SCRIPTA MATERIALIA, 220, 114925 (2022). (DOI: 10.1016/j.scriptamat.2022.114925) (abstract)
Predicting path-dependent diffusion barrier spectra in vast compositional space of multi-principal element alloys via convolutional neural networks, Z Fan and B Xing and PH Cao, ACTA MATERIALIA, 237, 118159 (2022). (DOI: 10.1016/j.actamat.2022.118159) (abstract)
Theoretical investigation on two-dimensional conjugated aromatic polymer membranes for high-efficiency hydrogen separation: The effects of pore size and interaction, WR Zhai and MH Wang and S Liu and SY Xu and H Dong and L Wang and SX Wei and ZJ Wang and SY Liu and XQ Lu, SEPARATION AND PURIFICATION TECHNOLOGY, 299, 121674 (2022). (DOI: 10.1016/j.seppur.2022.121674) (abstract)
Atomistically-informed modeling of point defect clustering and evolution in irradiated ThO2, SK Mazumder and MKS Singh and T Kumagai and A El-Azab, CHEMICAL PHYSICS, 562, 111645 (2022). (DOI: 10.1016/j.chemphys.2022.111645) (abstract)
Structure--property relationship and chemical durability of magnesium- containing borosilicate glasses with insight from topological constraints, N Bisbrouck and M Micoulaut and JM Delaye and S Gin and F Angeli, NPJ MATERIALS DEGRADATION, 6, 58 (2022). (DOI: 10.1038/s41529-022-00268-8) (abstract)
Extemporaneous Mechanochemistry: Shock-Wave-Induced Ultrafast Chemical Reactions Due to Intramolecular Strain Energy, BW Hamilton and MP Kroonblawd and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 6657-6663 (2022). (DOI: 10.1021/acs.jpclett.2c01798) (abstract)
Molecular dynamics simulations of displacement cascade near precipitate in zirconium alloys, X Wang and J Tang and XB Tian and WT Jiang and QY Wang and HD Fan, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 525, 67-74 (2022). (DOI: 10.1016/j.nimb.2022.06.004) (abstract)
Developing Dawson-Type Polyoxometalates Used as Highly Efficient Catalysts for Lignocellulose Transformation, ZH Li and YM Li and YN Chen and QW Wang and M Jadoon and XH Yi and XZ Duan and XH Wang, ACS CATALYSIS, 12, 9213-9225 (2022). (DOI: 10.1021/acscatal.2c01808) (abstract)
Enhanced thermal stability of nanocrystalline Cu-Al alloy by nanotwin and nanoprecipitate, K Sikdar and B Roy and A Mahata and D Roy, JOURNAL OF ALLOYS AND COMPOUNDS, 922, 166273 (2022). (DOI: 10.1016/j.jallcom.2022.166273) (abstract)
A triatomic carbon and derived pentacarbides with superstrong mechanical properties, BC Luo and LW Wu and ZL Zhang and GW Li and EK Tian, ISCIENCE, 25, 104712 (2022). (DOI: 10.1016/j.isci.2022.104712) (abstract)
Unraveling the mechanisms of aluminum solidification under hyper- gravity condition from molecular dynamics simulations, XS Guo and XL Gan and HY Niu and BW Huang and WY Hu, JOURNAL OF APPLIED PHYSICS, 132, 025101 (2022). (DOI: 10.1063/5.0090633) (abstract)
Feasibility study of Mg storage in a bilayer silicene anode via application of an external electric field, S Ahsan and A Rauf and MFN Taufique and H Al Jame and S Sarker and SS Nishat and MT Islam and AF Islam and MR Jani and MS Islam and KM Shorowordi and S Ahmed, RSC ADVANCES, 12, 20583-20598 (2022). (DOI: 10.1039/d2ra02475f) (abstract)
Machine-learning effective many-body potentials for anisotropic particles using orientation-dependent symmetry functions, G Campos- Villalobos and G Giunta and S Marin-Aguilar and M Dijkstra, JOURNAL OF CHEMICAL PHYSICS, 157, 024902 (2022). (DOI: 10.1063/5.0091319) (abstract)
Combined Simulation and Experimental Study of Polyampholyte Solution Properties: Effects of Charge Ratio, Hydrophobic Groups, and Polymer Concentration, WA Zhang and YC Ma and ND Posey and MJ Lueckheide and VM Prabhu and JF Douglas, MACROMOLECULES, 55, 6750-6761 (2022). (DOI: 10.1021/acs.macromol.2c00977) (abstract)
Molecular Dynamics Simulation on the Wettability of Nanoscale Wrinkles: High Water Adhesion of Rose Petals, JW Shao and YG Huang and MR Zhao and Y Yang and YL Zheng and R Zhu, LANGMUIR, 38, 8854-8861 (2022). (DOI: 10.1021/acs.langmuir.2c00974) (abstract)
Molecular dynamics study of water and ion behaviors of mixed salts solutions on extended quartz surface, B Liu and Y Yao and Q Li and PP Lan and Y Fan and WX Li, JOURNAL OF APPLIED PHYSICS, 132, 024701 (2022). (DOI: 10.1063/5.0093885) (abstract)
Friedel's salt: Temperature dependence of thermoelastic properties, T Honorio and H Carasek and O Cascudo, CEMENT AND CONCRETE RESEARCH, 160, 106904 (2022). (DOI: 10.1016/j.cemconres.2022.106904) (abstract)
Co-doping studies to enhance the life and electro-chemo-mechanical properties of the LiMn2O4 cathode using multi-scale modeling and neuro- computing techniques, R Tyagi and S Srinivasan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 18645-18666 (2022). (DOI: 10.1039/d2cp02304k) (abstract)
Properly-tuned continuum and atomistic models for vibrational analysis of the silicon nanoplates, J Azadbakht and HN Pishkenari, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 229, 107517 (2022). (DOI: 10.1016/j.ijmecsci.2022.107517) (abstract)
Impact of oxidants O-2, H2O, and CO2 on graphene oxidation: A critical comparison of reaction kinetics and gasification behavior, Z Liang and R Khanna and KJ Li and F Guo and Y Ma and H Zhang and YS Bu and ZS Bi and JL Zhang, CHEMICAL ENGINEERING JOURNAL, 450, 138045 (2022). (DOI: 10.1016/j.cej.2022.138045) (abstract)
Interfacial thermal resistance between nanoconfined water and silicon: Impact of temperature and silicon phase, W Goncalves and M Isaiev and D Lacroix and S Gomes and K Termentzidis, SURFACES AND INTERFACES, 33, 102188 (2022). (DOI: 10.1016/j.surfin.2022.102188) (abstract)
Ultralow and anisotropic thermal conductivity in graphene phononic metamaterials, L Cui and XW Guo and QS Yu and GS Wei and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 196, 123227 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123227) (abstract)
Fluctuating bonding leads to glass-like thermal conductivity in perovskite rare-earth tantalates, JW Che and XY Liu and XZ Wang and Q Zhang and GY Liang and SL Zhang, ACTA MATERIALIA, 237, 118162 (2022). (DOI: 10.1016/j.actamat.2022.118162) (abstract)
Molecular dynamics simulation for quantitative characterization of wettability transition on silica surface, ZH Wang and C Yu and JF Zhao and P Guo and H Liu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 19, 4371-4380 (2022). (DOI: 10.1016/j.jmrt.2022.06.161) (abstract)
Molecular dynamics simulations of cRGD-conjugated PEGylated TiO2 nanoparticles for targeted photodynamic therapy, P Siani and G Frigerio and E Donadoni and C Di Valentin, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 627, 126-141 (2022). (DOI: 10.1016/j.jcis.2022.07.045) (abstract)
Electrostatic incitation on fiber surface for enhancing mechanical properties of fiber-reinforced composite, KQ Wen and HC Ma and J Zhang and SY Cheng and X Wang and YZ Hui and XM Li and PJ Xu and JY Shao and XM Chen, COMPOSITES SCIENCE AND TECHNOLOGY, 228, 109627 (2022). (DOI: 10.1016/j.compscitech.2022.109627) (abstract)
Kick effect of enzymes causes filament compression, DJ Mao and CR Qin and WD Tian, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 284003 (2022). (DOI: 10.1088/1361-648X/ac6b09) (abstract)
Failure modes and mechanisms of layered h-BN under local energy injection, P Liu and QX Pei and YW Zhang, SCIENTIFIC REPORTS, 12, 11860 (2022). (DOI: 10.1038/s41598-022-16199-y) (abstract)
Phase-separated Ca and Mg-based nanoparticles in SiO2 glass investigated by molecular dynamics simulations, J Fourmont and W Blanc and D Guichaoua and S Chaussedent, SCIENTIFIC REPORTS, 12, 11959 (2022). (DOI: 10.1038/s41598-022-16139-w) (abstract)
Loop-extrusion and polymer phase-separation can co-exist at the single- molecule level to shape chromatin folding, M Conte and E Irani and AM Chiariello and A Abraham and S Bianco and A Esposito and M Nicodemi, NATURE COMMUNICATIONS, 13, 4070 (2022). (DOI: 10.1038/s41467-022-31856-6) (abstract)
Effects of Electrostatic Interactions on Kapitza Resistance in Hexagonal Boron Nitride-Water Interfaces, S Alosious and SK Kannam and SP Sathian and BD Todd, LANGMUIR, 38, 8783-8793 (2022). (DOI: 10.1021/acs.langmuir.2c00637) (abstract)
Formation and Dissolution of Surface Metal Carbonate Complexes: Implications for Interfacial Carbon Mineralization in Metal Silicates, S Zare and A Funk and MJA Qomi, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 11574-11584 (2022). (DOI: 10.1021/acs.jpcc.2c02981) (abstract)
From Networked to Isolated: Observing Water Hydrogen Bonds in Concentrated Electrolytes with Two-Dimensional Infrared Spectroscopy, NHC Lewis and B Dereka and Y Zhang and EJ Maginn and A Tokmakoff, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c03341) (abstract)
Composition Dependence of the Atomic Structures and Properties of Sodium Aluminosilicate Glasses: Molecular Dynamics Simulations with Reactive and Nonreactive Potentials, J Kalahe and M Ono and S Urata and JC Du, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 5326-5342 (2022). (DOI: 10.1021/acs.jpcb.2c02292) (abstract)
Understanding oxide ion transport in yttria stabilized zirconia: fresh insights from molecular dynamics simulations, S Madhual and K Pramanik and PP Kumar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 18281-18290 (2022). (DOI: 10.1039/d2cp01377k) (abstract)
Investigation of the Complexation between 4-Aminoazobenzene and Cucurbit7uril through a Combined Spectroscopic, Nuclear Magnetic Resonance, and Molecular Simulation Studies, S Sarraute and AS Biesse- Martin and J Devemy and A Dequidt and C Bonal and P Malfreyt, ACS OMEGA, 7, 25013-25021 (2022). (DOI: 10.1021/acsomega.2c00499) (abstract)
2D lamellar membrane with nanochannels synthesized by bottom-up assembly approach for the superior photocatalytic hydrogen evolution, WM Zhou and YT Wu and HQ Huang and MX Zhang and XH Sun and ZQ Wang and F Zhao and HY Zhang and TF Xie and M An and LW Wang and ZH Yuan, RENEWABLE & SUSTAINABLE ENERGY REVIEWS, 168, 112767 (2022). (DOI: 10.1016/j.rser.2022.112767) (abstract)
Multiscale crystal plasticity finite element model for investigating the irradiation hardening and defect evolution mechanism of A508-3 steel, PD Lin and JF Nie and MD Liu, NUCLEAR MATERIALS AND ENERGY, 32, 101214 (2022). (DOI: 10.1016/j.nme.2022.101214) (abstract)
Molecular simulations on the continuous methane desorption in illite nanoslits, DB Wang and N Li and L Wen and L Zhang and ML Yang, FUEL, 328, 125207 (2022). (DOI: 10.1016/j.fuel.2022.125207) (abstract)
Machine Learning-Assisted Phase Transition Temperatures from Generalized Replica Exchange Simulations of Dry Martini Lipid Bilayers, ZA Piskulich and Q Cui, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 6481-6486 (2022). (DOI: 10.1021/acs.jpclett.2c01654) (abstract)
Preferred Interfacial Alignment in the Pd@HKUST1 System and the Role of the MOF to Affect Charge Transfer to Pd Nanoparticles, RF Heden and P Clancy, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 11709-11714 (2022). (DOI: 10.1021/acs.jpcc.2c00021) (abstract)
Coarse-Grained Water Model Development for Accurate Dynamics and Structure Prediction, S Markutsya and A Haley and MS Gordon, ACS OMEGA, 7, 25898-25904 (2022). (DOI: 10.1021/acsomega.2c03857) (abstract)
A molecular dynamics study on the structural and mechanical properties of pyrophyllite and M-Montmorillonites (M = Na, K, Ca, and Ba), ZF Han and H Yang and MH Bu and MC He, CHEMICAL PHYSICS LETTERS, 803, 139848 (2022). (DOI: 10.1016/j.cplett.2022.139848) (abstract)
Impact of free energy of polymers on polymorphism of polymer-grafted nanoparticles, M Ishiyama and K Yasuoka and M Asai, SOFT MATTER, 18, 6318-6325 (2022). (DOI: 10.1039/d2sm00311b) (abstract)
2D CuBDC and IRMOF-1 as reverse osmosis membranes for seawater desalination: A molecular dynamics study, TZX Hong and HT Kieu and LM You and H Zheng and AWK Law and K Zhou, APPLIED SURFACE SCIENCE, 601, 154088 (2022). (DOI: 10.1016/j.apsusc.2022.154088) (abstract)
Atomistic simulations of plasticity heterogeneity in gradient nano- grained FCC metals, LK Xu and ZF Huang and Q Shen and F Chen, MATERIALS & DESIGN, 221, 110929 (2022). (DOI: 10.1016/j.matdes.2022.110929) (abstract)
Tension-compression asymmetry of grain-boundary sliding: A molecular dynamics study, XT Li and AG Sheinerman and ZY Zhu and F Zhao, MATERIALS LETTERS, 325, 132822 (2022). (DOI: 10.1016/j.matlet.2022.132822) (abstract)
In situ inelastic neutron scattering of mixed CH4-CO2 hydrates, BR Cladek and AJ Ramirez-Cuesta and SM Everett and MT McDonnell and L Daemen and YQ Cheng and PHBB Carvalho and C Tulk and MG Tucker and DJ Keffer and CJ Rawn, FUEL, 327, 125197 (2022). (DOI: 10.1016/j.fuel.2022.125197) (abstract)
Free energy calculation and ghost force correction for hot-QC, WK Kim and A Kavalur and SM Whalen and EB Tadmor, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 123, 4916-4934 (2022). (DOI: 10.1002/nme.7066) (abstract)
Dissipative particle dynamics simulation study on ATRP-brush modification of variably shaped surfaces and biopolymer adsorption, S Shrivastava and Ifra and S Saha and A Singh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 17986-18003 (2022). (DOI: 10.1039/d2cp01749k) (abstract)
Macroscopic charge segregation in driven polyelectrolyte solutions, D Bagchi, SOFT MATTER, 18, 5676-5686 (2022). (DOI: 10.1039/d2sm00448h) (abstract)
Using lifetime of point defects for dislocation bias in bcc Fe, JN Hao and L Casillas-Trujillo and HX Xu, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 26, 101021 (2022). (DOI: 10.1016/j.cossms.2022.101021) (abstract)
Structure of a Hydrophobic Polyelectrolyte Chain with a Random Sequence, MK Chae and NK Lee and Y Jung and JF Joanny and A Johner, MACROMOLECULES, 55, 6275-6285 (2022). (DOI: 10.1021/acs.macromol.2c00779) (abstract)
Decoding polymer self-dynamics using a two-step approach, ZQ Shen and JMY Carrillo and BG Sumpter and YY Wang, PHYSICAL REVIEW E, 106, 014502 (2022). (DOI: 10.1103/PhysRevE.106.014502) (abstract)
Molecular dynamics study on wetting characteristics of lead droplet on iron surface at high temperatures, CJ Zhao and YK Lin and XM Wu, MATERIALS TODAY COMMUNICATIONS, 32, 103968 (2022). (DOI: 10.1016/j.mtcomm.2022.103968) (abstract)
Evolution path of metallic glasses under extensive cryogenic thermal cycling: Rejuvenation or relaxation?, LL Wang and Z Wang and W Chu and X Zhao and LA Hu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 850, 143551 (2022). (DOI: 10.1016/j.msea.2022.143551) (abstract)
Unexpected role of prefactors in defects diffusion: The case of vacancies in the 55Fe-28Ni-17Cr concentrated solid-solution alloys, A Sauve-Lacoursiere and S Gelin and G Adjanor and C Domain and N Mousseau, ACTA MATERIALIA, 237, 118153 (2022). (DOI: 10.1016/j.actamat.2022.118153) (abstract)
Non-symmetric stiffness of origami-graphene metamaterial plates, Y Fan and HS Shen, COMPOSITE STRUCTURES, 297, 115974 (2022). (DOI: 10.1016/j.compstruct.2022.115974) (abstract)
Femtosecond laser sintering Al nanoparticles: A multiscale investigation of combined molecular dynamics simulation and two- temperature model, JW Guo and PF Ji and L Jiang and G Lin and Y Meng, POWDER TECHNOLOGY, 407, 117682 (2022). (DOI: 10.1016/j.powtec.2022.117682) (abstract)
Improving thermal stability and Hall-Petch breakdown relationship in nanocrystalline Cu: A molecular dynamics simulation study, S Pal and KV Reddy and C Deng, MATERIALS LETTERS, 324, 132821 (2022). (DOI: 10.1016/j.matlet.2022.132821) (abstract)
Atomistic investigation of cavitation and ablation in tantalum foils under irradiation with x-rays approaching 5 keV, MJ Duff and PG Heighway and JD McHardy and A D'Souza and RS McWilliams and JS Wark and MI McMahon, PHYSICAL REVIEW B, 106, 024107 (2022). (DOI: 10.1103/PhysRevB.106.024107) (abstract)
Intrinsic stacking fault energy and mechanism for deformation twin formation of solid solution matrix in Ni-based superalloys, JJ Chen and YT Ding and X Zhang and YB Gao and YJ Ma, VACUUM, 203, 111322 (2022). (DOI: 10.1016/j.vacuum.2022.111322) (abstract)
Pressure effects on the dynamics and glass formation of Cu-Ag eutectic melt, B Wu and L Kong and W Liu and L Yang and J Li, JOURNAL OF NON- CRYSTALLINE SOLIDS, 594, 121800 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121800) (abstract)
Unveiling the boson peak from local geometric distortion in a metallic glass, H Kang and YH Zhang and XQ Lu and SP Pan and J Wang and SD Feng and LM Wang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 594, 121804 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121804) (abstract)
Atomistic investigation on grain boundary effect on helium segregation and clustering in iron, YJ Sun and L Peng and JY Shi and LL Li, JOURNAL OF NUCLEAR MATERIALS, 569, 153891 (2022). (DOI: 10.1016/j.jnucmat.2022.153891) (abstract)
A kinetic transition from peritectic crystallization to amorphous solidification of rapidly quenched refractory Nb-Ni alloy, J Zhao and M Li and H Wang and B Wei, ACTA MATERIALIA, 237, 118127 (2022). (DOI: 10.1016/j.actamat.2022.118127) (abstract)
Modeling of precipitate strengthening with near-chemical accuracy: case study of Al-6xxx alloys, Y Hu and WA Curtin, ACTA MATERIALIA, 237, 118144 (2022). (DOI: 10.1016/j.actamat.2022.118144) (abstract)
Misfolding-Associated Exposure of Natively Buried Residues in Mutant SOD1 Facilitates Binding to TRAF6, P Garg and S Semmler and C Baudouin and C Vande Velde and SS Plotkin, JOURNAL OF MOLECULAR BIOLOGY, 434, 167697 (2022). (DOI: 10.1016/j.jmb.2022.167697) (abstract)
Optimization of Thermal Conductance at Interfaces Using Machine Learning Algorithms, S Rustam and M Schram and ZX Lu and AM Chaka and WS Rosenthal and J Pfaendtner, ACS APPLIED MATERIALS & INTERFACES, 14, 32590-32597 (2022). (DOI: 10.1021/acsami.1c23222) (abstract)
A reactive molecular dynamics study of the effects of an electric field on n-dodecane combustion, EM Kritikos and A Lele and ACT van Duin and A Giusti, COMBUSTION AND FLAME, 244, 112238 (2022). (DOI: 10.1016/j.combustflame.2022.112238) (abstract)
Atomistic modelling approaches to understanding the interfaces of ionic liquid electrolytes for batteries and electrochemical devices, FF Chen, CURRENT OPINION IN ELECTROCHEMISTRY, 35, 101086 (2022). (DOI: 10.1016/j.coelec.2022.101086) (abstract)
Designing and fabricating nanopolymer composites beyond traditional polymer nanocomposites toward fuel saving of automobile tires, TK Yue and ZY Zhang and S Li and HH Zhao and PW Duan and GG Zhang and LQ Zhang and J Liu, NANO ENERGY, 101, 107584 (2022). (DOI: 10.1016/j.nanoen.2022.107584) (abstract)
Fracture mechanisms of Ni-Al interfaces-A nanoscale view, S Kolli and E Yousefi and YQ Sun and A Kunwar and MX Guo and N Moelans and M Seefeldt and D Seveno, MATERIALS TODAY COMMUNICATIONS, 32, 103967 (2022). (DOI: 10.1016/j.mtcomm.2022.103967) (abstract)
Study on sintering mechanism and mechanical properties of Fe-Ni elastocaloric refrigeration alloy through molecular dynamics simulation, XF Li and YJ Shi and TT Chen and SY Wang and KJ Fan, MATERIALS TODAY COMMUNICATIONS, 32, 103913 (2022). (DOI: 10.1016/j.mtcomm.2022.103913) (abstract)
Ultrahigh strain rate-activated superplastic forming of aluminum and gold nanometals, J Liu and YL He and M Xia and YW Hu, MATERIALS & DESIGN, 221, 110910 (2022). (DOI: 10.1016/j.matdes.2022.110910) (abstract)
Hydrogen Diffusion in Clay Slit: Implications for the Geological Storage, JY Liu and S Wang and F Javadpour and QH Feng and LM Cha, ENERGY & FUELS, 36, 7651-7660 (2022). (DOI: 10.1021/acs.energyfuels.2c01189) (abstract)
Two-Layer Silicene on the SiC Substrate: Lithiation Investigation in the Molecular Dynamics Experiment, AY Galashev and OR Rakhmanova, CHEMPHYSCHEM, 23, e202200250 (2022). (DOI: 10.1002/cphc.202200250) (abstract)
Rayleigh-Taylor instability in strongly coupled plasma, R Wani and A Mir and F Batool and S Tiwari, SCIENTIFIC REPORTS, 12, 11557 (2022). (DOI: 10.1038/s41598-022-15725-2) (abstract)
Crystal nucleation and growth processes in Cu-rich glass-forming Cu-Zr alloys, AKA Lu and DV Louzguine-Luzgin, JOURNAL OF CHEMICAL PHYSICS, 157, 014506 (2022). (DOI: 10.1063/5.0097023) (abstract)
Comparative molecular dynamics simulations of thermal conductivities of aqueous and hydrocarbon nanofluids, A Loya and A Najib and F Aziz and A Khan and GG Ren and K Luo and A Loya, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 13, 620-628 (2022). (DOI: 10.3762/bjnano.13.54) (abstract)
Atomic perspective of contact protection in graphene-coated high- entropy films, HC Xie and ZC Ma and HW Zhao and LQ Ren, TRIBOLOGY INTERNATIONAL, 174, 107748 (2022). (DOI: 10.1016/j.triboint.2022.107748) (abstract)
Carbon-based nano lattice hybrid structures: Mechanical and thermal properties, U Degirmenci and M Kirca, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 144, 115392 (2022). (DOI: 10.1016/j.physe.2022.115392) (abstract)
Rational Design of Smart Metal-Organic Frameworks for Light-Modulated Gas Transport, PY Liu and ZQ Tian and L Chen, ACS APPLIED MATERIALS & INTERFACES, 14, 32009-32017 (2022). (DOI: 10.1021/acsami.2c07124) (abstract)
Drag on a circular intruder traversing a shape-heterogeneous granular mixture, BK Tripura and S Kumar and VKR Anyam and KA Reddy, PHYSICAL REVIEW E, 106, 014901 (2022). (DOI: 10.1103/PhysRevE.106.014901) (abstract)
Effect of electric field on water free energy in graphene nanochannel, DZ Huang and SW Wu and GP Xiong and TF Luo, JOURNAL OF APPLIED PHYSICS, 132, 015104 (2022). (DOI: 10.1063/5.0080876) (abstract)
Ion Specificity of Confined Ion-Water Structuring and Nanoscale Surface Forces in Clays, F Dragulet and A Goyal and K Ioannidou and RJM Pellenq and E Del Gado, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 4977-4989 (2022). (DOI: 10.1021/acs.jpcb.2c017384977) (abstract)
Supercritical CO2 Breaking Through a Water Bridge and Enhancing Shale Oil Recovery: A Molecular Dynamics Simulation Study, B Liu and WY Liu and ZM Pan and LY Yu and ZY Xie and GZ Lv and PH Zhao and DM Chen and WJ Fang, ENERGY & FUELS, 36, 7558-7568 (2022). (DOI: 10.1021/acs.energyfuels.2c01547) (abstract)
Self-assembled morphologies of polyelectrolyte-grafted nanoparticles directed by oppositely charged polymer matrices, QH Hao and J Cheng and F Yang and HG Tan, RSC ADVANCES, 12, 19726-19735 (2022). (DOI: 10.1039/d2ra00867j) (abstract)
Determining the interlayer shearing in twisted bilayer MoS2 by nanoindentation, YF Sun and YJ Wang and EZ Wang and BL Wang and HY Zhao and YP Zeng and QH Zhang and YH Wu and L Gu and XY Li and K Liu, NATURE COMMUNICATIONS, 13, 3898 (2022). (DOI: 10.1038/s41467-022-31685-7) (abstract)
Unravelling the alkali transport properties in nanocrystalline A(3)OX (A = Li, Na, X = Cl, Br) solid state electrolytes. A theoretical prediction, L Van Duong and MT Nguyen and YA Zulueta, RSC ADVANCES, 12, 20029-20036 (2022). (DOI: 10.1039/d2ra03370d) (abstract)
Computational indentation in highly cross-linked polymer networks, MK Maurya and C Ruscher and D Mukherji and MK Singh, PHYSICAL REVIEW E, 106, 014501 (2022). (DOI: 10.1103/PhysRevE.106.014501) (abstract)
Reduction in thermal conductivity of monolayer WS2 caused by substrate effect, YF Zhang and Q Lv and AR Fan and LX Yu and HD Wang and WG Ma and RT Lv and X Zhang, NANO RESEARCH, 15, 9578-9587 (2022). (DOI: 10.1007/s12274-022-4560-7) (abstract)
A nanofluidic system based on cylindrical polymer brushes: how to control the size of nanodroplets, CW Li and H Merlitz and JU Sommer, SOFT MATTER, 18, 5598-5604 (2022). (DOI: 10.1039/d2sm00527a) (abstract)
Interface chemistry effects in nanofluids: Experimental and computational study of oil-based nanofluids with gold nanoplates, I Carrillo-Berdugo and J Sampalo-Guzman and R Grau-Crespo and D Zorrilla and J Navas, JOURNAL OF MOLECULAR LIQUIDS, 362, 119762 (2022). (DOI: 10.1016/j.molliq.2022.119762) (abstract)
Mechanisms of CdTe(100) sublimation, I Khatri and JG Amar, SURFACE SCIENCE, 725, 122147 (2022). (DOI: 10.1016/j.susc.2022.122147) (abstract)
Thermal conductivities of hydrogen encapsulated boron nitride and hybrid boron nitride-carbon nanotubes using molecular dynamics simulations, JFN Dethan and JJ Yeo and MA Rhamdhani and V Swamy, MATERIALS TODAY COMMUNICATIONS, 32, 103947 (2022). (DOI: 10.1016/j.mtcomm.2022.103947) (abstract)
Uniaxial ratcheting behavior and molecular dynamics simulation evaluation of 316LN stainless steel, C Hong and T Chen and ZH Li and AB Du and M Liu and P Liu and YH Lu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 849, 143535 (2022). (DOI: 10.1016/j.msea.2022.143535) (abstract)
Quantifying the atomistic free-volume morphology of materials with graph theory, J Chapman and N Goldman, COMPUTATIONAL MATERIALS SCIENCE, 213, 111623 (2022). (DOI: 10.1016/j.commatsci.2022.111623) (abstract)
Molecular models of hematite, goethite, kaolinite, and quartz: Surface terminations, ionic interactions, nano topography, and water coordination, LO Filippov and LA Silva and AM Pereira and LC Bastos and JCG Correia and K Silva and A Picarra and Y Foucaud, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 650, 129585 (2022). (DOI: 10.1016/j.colsurfa.2022.129585) (abstract)
Gas Adsorption Capacity of Type-II Kerogen at a Varying Burial Depth, H Wu and L Wen and L Zhang and DB Wang and N Li and ML Yang, ENERGY & FUELS, 36, 7472-7482 (2022). (DOI: 10.1021/acs.energyfuels.2c01176) (abstract)
Effect of deformation conditions on compression phase transformation of AZ31, QH Yang and BW Yang and ZB Chu and C Xue and YG Li and LF Tuo and H Gao, NANOTECHNOLOGY REVIEWS, 11, 2547-2564 (2022). (DOI: 10.1515/ntrev-2022-0151) (abstract)
Molecular Dynamics Simulations of Polymer Nanocomposites Welding: Interfacial Structure, Dynamics and Strength, RS Chen and ZY Zhang and MY Zhou and Y Han and FZ Li and J Liu and LQ Zhang, MACROMOLECULAR RAPID COMMUNICATIONS, 43, 2200221 (2022). (DOI: 10.1002/marc.202200221) (abstract)
Controlling polymorphism: general discussion, R Cedeno and A Cruz- Cabeza and R Drummond-Brydson and MK Dudek and K Edkins and K Fichthorn and AR Finney and I Ford and JM Galloway and R Grossier and J Kim and C Kuttner and L Maini and F Meldrum and M Miller and P Morris and SON Lill and B Pokroy and S Price and IB Rietveld and J Rimer and K Roberts and J Rogal and M Salvalaglio and J Sefcik and WH Sun and S Veesler and P Vekilov and H Wheatcroft and M Whittaker and R Zhao, FARADAY DISCUSSIONS, 235, 508-535 (2022). (DOI: 10.1039/d2fd90023h) (abstract)
Molecular dynamics simulation of bubble nucleation in hydrophilic nanochannels by surface heating, M Gupta and SC Maroo, MOLECULAR SIMULATION, 48, 1356-1361 (2022). (DOI: 10.1080/08927022.2022.2092616) (abstract)
Molecular dynamics study of domain switching dynamics in KNbO3 and BaTiO3, R Khadka and P Keblinski, JOURNAL OF MATERIALS SCIENCE, 57, 12929-12946 (2022). (DOI: 10.1007/s10853-022-07407-1) (abstract)
Virtual diffraction simulations using the quasi-coarse-grained dynamics method to understand and interpret plasticity contributions during in situ shock experiments, A Mishra and K Ma and AM Dongare, JOURNAL OF MATERIALS SCIENCE, 57, 12782-12796 (2022). (DOI: 10.1007/s10853-022-07365-8) (abstract)
Local inversion of the chemical environment representations, M Cobelli and P Cahalane and S Sanvito, PHYSICAL REVIEW B, 106, 035402 (2022). (DOI: 10.1103/PhysRevB.106.035402) (abstract)
Large-Area Uniaxial-Oriented Growth of Free-Standing Thin Films at the Liquid-Air Interface with Millimeter-Sized Grains, WG Zhu and YM Zhang and JH Shen and YF Shi and MX Li and J Lian, ACS NANO, 16, 11802-11814 (2022). (DOI: 10.1021/acsnano.1c07662) (abstract)
Unravelling free volume in branched-cation ionic liquids based on silicon, E Bakis and K Goloviznina and ICM Vaz and D Sloboda and D Hazens and V Valkovska and I Klimenkovs and A Padua and MC Gomes, CHEMICAL SCIENCE, 13, 9062-9073 (2022). (DOI: 10.1039/d2sc01696f) (abstract)
Probing the stochastic fracture behavior of twisted bilayer graphene: Efficient ANN based molecular dynamics simulations for complete probabilistic characterization, KK Gupta and A Roy and T Mukhopadhyay and L Roy and S Dey, MATERIALS TODAY COMMUNICATIONS, 32, 103932 (2022). (DOI: 10.1016/j.mtcomm.2022.103932) (abstract)
Molecular Simulation of Benzene Adsorption in Graphitic and Amorphous Carbon Slit Pores, EV Ivanova and A Emelianova and AF Khalizov and GY Gor, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 67, 1765-1778 (2022). (DOI: 10.1021/acs.jced.2c00063) (abstract)
Effects of local chemical ordering on defect evolution in NiFe concentrated solid solution alloy, SS Huang and J Zhang and YX Xiong and SH Ma and B Xu and SJ Zhao, JOURNAL OF NUCLEAR MATERIALS, 568, 153877 (2022). (DOI: 10.1016/j.jnucmat.2022.153877) (abstract)
Simulating the chromatin-mediated phase separation of model proteins with multiple domains, M Ancona and CA Brackley, BIOPHYSICAL JOURNAL, 121, 2600-2612 (2022). (DOI: 10.1016/j.bpj.2022.05.039) (abstract)
Molecular dynamics simulation and experimental investigation on deformation anisotropy of gallium nitride Ga-plane and N-plane nano- scratching, J Song and H Zhou and YM Xu and W Jiang and CW Zhang, SOLID STATE COMMUNICATIONS, 353, 114866 (2022). (DOI: 10.1016/j.ssc.2022.114866) (abstract)
Regulatable thermal conductivity and excellent mass transport of water- filled carbon nanotube as capillary wicks, TT Miao and ZY Liu and DS Chen and M An and WG Ma, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 195, 123211 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123211) (abstract)
Effects of graphene size and arrangement on crack propagation of graphene/aluminum composites, N Wei and SH Zhao and ZH Li and BX Ou and AP Hua and JH Zhao, ACTA PHYSICA SINICA, 71, 134702 (2022). (DOI: 10.7498/aps.71.20212203) (abstract)
Fundamentals of secondary process aids in oil sands extraction, R Manica and BL Xiang and TZ Bai and MN Ashani and JQ Li and MD Li and ZQ Zhang and QX Liu, CANADIAN JOURNAL OF CHEMICAL ENGINEERING, 100, 2682-2706 (2022). (DOI: 10.1002/cjce.24476) (abstract)
Sequence Effects on the Glass Transition of a Model Copolymer System, WF Drayer and DS Simmons, MACROMOLECULES, 55, 5926-5937 (2022). (DOI: 10.1021/acs.macromol.2c00664) (abstract)
Multiscale modeling assessment of the interfacial properties and critical aspect ratio of structurally defected graphene in polymer nanocomposites for defect engineering, D Shin and I Jeon and S Yang, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 96, 104728 (2022). (DOI: 10.1016/j.euromechsol.2022.104728) (abstract)
The grain boundary effect on shock induced spallation of polycrystalline uranium, DL Luan and YB Wang and MC Li and J Chen, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 228, 107491 (2022). (DOI: 10.1016/j.ijmecsci.2022.107491) (abstract)
Shear direction induced transition mechanism from grain boundary migration to sliding in a cylindrical copper bicrystal, AP Hua and JH Zhao, INTERNATIONAL JOURNAL OF PLASTICITY, 156, 103370 (2022). (DOI: 10.1016/j.ijplas.2022.103370) (abstract)
Strong reduction of thermal conductivity of WSe2 with introduction of atomic defects, BW Wang and XF Yan and HJ Yan and YQ Cai, NANOTECHNOLOGY, 33, 275706 (2022). (DOI: 10.1088/1361-6528/ac622d) (abstract)
Accessing negative Poisson's ratio of graphene by machine learning interatomic potentials, J Wu and E Zhou and ZZ Qin and XL Zhang and GZ Qin, NANOTECHNOLOGY, 33, 275710 (2022). (DOI: 10.1088/1361-6528/ac5cfd) (abstract)
Adenine oligomer directed synthesis of chiral gold nanoparticles, NH Cho and YB Kim and YY Lee and SW Im and RM Kim and JW Kim and SD Namgung and HE Lee and H Kim and JH Han and HW Chung and YH Lee and JW Han and KT Nam, NATURE COMMUNICATIONS, 13, 3831 (2022). (DOI: 10.1038/S41467-022-31513-y) (abstract)
Homogeneous interfacial water structure favors realizing a low-friction coefficient state, PS Ma and Y Liu and X Sang and JJ Tan and SJ Ye and LR Ma and Y Tian, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 626, 324-333 (2022). (DOI: 10.1016/j.jcis.2022.06.157) (abstract)
Interactions between screw dislocation and twin boundary in high- entropy alloy: A molecular dynamic study, D Wu and SY Shuang and YX Liang and XB Tian and GZ Kang and X Zhang, COMPUTATIONAL MATERIALS SCIENCE, 213, 111626 (2022). (DOI: 10.1016/j.commatsci.2022.111626) (abstract)
Research on optimizing strength and ductility of HfNbTaZr dual-phase high-entropy alloy by tuning chemical short-range order, S Guo and M Wang and S Sui and JQ Li and H Chen and XH Hao and XC Zhao and X Lin, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 108, 105942 (2022). (DOI: 10.1016/j.ijrmhm.2022.105942) (abstract)
Machine learning assisted insights into the mechanical strength of nanocrystalline graphene oxide, YH Xu and Q Shi and ZY Zhou and K Xu and YW Lin and Y Li and ZS Zhang and JY Wu, 2D MATERIALS, 9, 035002 (2022). (DOI: 10.1088/2053-1583/ac635d) (abstract)
Molecular dynamics study of fatigue behavior of nickel single-crystal under cyclic shear deformation and hyper-gravity condition, YD Xiao and XJ Deng and YW Ma and BW Huang and WY Hu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 055006 (2022). (DOI: 10.1088/1361-651X/ac6e7b) (abstract)
Mechanical properties of carbon nanotube reinforced polyurethane matrix using computational method: a molecular dynamics study, MH Pebdani and R Sabetvand, PHYSICA SCRIPTA, 97, 075402 (2022). (DOI: 10.1088/1402-4896/ac6cae) (abstract)
Using geophysical data to quantify stress transmission in gap-graded granular materials, M Otsubo and R Kuwano and C O'Sullivan and T Shire, GEOTECHNIQUE, 72, 565-582 (2022). (DOI: 10.1680/jgeot.19.P.334) (abstract)
Computational analysis of mechanical behavior and potential energy of thermoresponsive copper-tantalum nanoalloy, MK Gupta and V Panwar and RP Mahapatra, JOURNAL OF MOLECULAR MODELING, 28, 187 (2022). (DOI: 10.1007/s00894-022-05183-y) (abstract)
Temperature-induced different deformation mechanisms for compressive behavior of nanotwinned Cu: molecular dynamics simulation, ZL Yang and XY Ding and Y Yang and SA Cao, JOURNAL OF NANOPARTICLE RESEARCH, 24, 127 (2022). (DOI: 10.1007/s11051-022-05514-3) (abstract)
Interfacial interaction-driven rheological properties of quartz nanofluids from molecular dynamics simulations and density functional theory calculations, ZY Lou and C Cheng and YQ Cui and H Tian, JOURNAL OF MOLECULAR MODELING, 28, 189 (2022). (DOI: 10.1007/s00894-022-05177-w) (abstract)
Deformation mechanisms of nano-twinned Ag-doped Cu alloys with grain boundary affect zone segregation, G Li and FT Li and QX Cai and RP Wang and F Zhang, JOURNAL OF NANOPARTICLE RESEARCH, 24, 134 (2022). (DOI: 10.1007/s11051-022-05511-6) (abstract)
Computational analysis on mechanical property reinforcement of nylon 6 polymer and nanofiller dispersion through addition of CNT/Graphene/CNT- Graphene nanofillers, MR Roth and WA Pisani and DN Wedgeworth and JK Newman and MK Shukla, JOURNAL OF POLYMER RESEARCH, 29, 294 (2022). (DOI: 10.1007/s10965-022-03147-7) (abstract)
X-ray diffraction study and molecular dynamic simulation of liquid Al- Cu alloys: a new data and interatomic potentials comparison, YO Kashyrina and AS Muratov and VP Kazimirov and OS Roik, JOURNAL OF MOLECULAR MODELING, 28, 203 (2022). (DOI: 10.1007/s00894-022-05181-0) (abstract)
Viscosity in water from first-principles and deep-neural-network simulations, C Malosso and LF Zhang and R Car and S Baroni and D Tisi, NPJ COMPUTATIONAL MATERIALS, 8, 139 (2022). (DOI: 10.1038/s41524-022-00830-7) (abstract)
Anisotropic Mechanics of 2D Materials, ZD Gao and ZHY Jiang and JD Li and BW Li and YY Long and XM Li and J Yin and WL Guo, ADVANCED ENGINEERING MATERIALS, 24, 2200519 (2022). (DOI: 10.1002/adem.202200519) (abstract)
Study of brine-halite phase separation through optical constringence and molecular dynamics, VM Lenart and LS de Lara and SL Gomez and RF Turchiello, EUROPEAN PHYSICAL JOURNAL E, 45, 57 (2022). (DOI: 10.1140/epje/s10189-022-00214-1) (abstract)
Ultrafast Modulation of the Molten Metal Surface Tension under Femtosecond Laser Irradiation, CH Li and HT Liang and Y Yang and ZY Yu and X Zhang and XM Ma and WL Lu and ZR Sun and Y Cheng, CHINESE PHYSICS LETTERS, 39, 077901 (2022). (DOI: 10.1088/0256-307X/39/7/077901) (abstract)
Fluid-Driven Transport of Round Sediment Particles: From Discrete Simulations to Continuum Modeling, Q Zhang and E Deal and JT Perron and JG Venditti and SJ Benavides and M Rushlow and K Kamrin, JOURNAL OF GEOPHYSICAL RESEARCH-EARTH SURFACE, 127, e2021JF006504 (2022). (DOI: 10.1029/2021JF006504) (abstract)
Method to determine the electron-ion temperature relaxation rate from test particle distributions, DJ Bernstein and SD Baalrud, PHYSICS OF PLASMAS, 29, 072705 (2022). (DOI: 10.1063/5.0093797) (abstract)
Optimizing the fracture toughness of a dual cross-linked hydrogel via molecular dynamics simulation, N Hu and YM Wang and RB Ma and WF Zhang and B Li and XY Zhao and LQ Zhang and YY Gao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 17605-17614 (2022). (DOI: 10.1039/d2cp02478k) (abstract)
Deformation of Copper Nanowire under Coupled Tension-Torsion Loading, HQ Lu and B Dong and JQ Zhang and CF Lu and HF Zhan, NANOMATERIALS, 12, 2203 (2022). (DOI: 10.3390/nano12132203) (abstract)
Thermophoresis and thermal orientation of Janus nanoparticles in thermal fields, F Bresme and JD Olarte-Plata and A Chapman and P Albella and C Green, EUROPEAN PHYSICAL JOURNAL E, 45, 59 (2022). (DOI: 10.1140/epje/s10189-022-00212-3) (abstract)
Mechanical Properties of Single-Crystal Calcite and Their Temperature and Strain-Rate Effects, CC Luo and XH Yang and J Li, MATERIALS, 15, 4613 (2022). (DOI: 10.3390/ma15134613) (abstract)
Highly Selective Semihydrogenation via a Wettability-Regulated Mass Transfer Process, M Zhang and X Duan and Y Zhu and Y Yan and T Zhao and M Liu and L Jiang, ACS CATALYSIS, 12, 8494-8502 (2022). (DOI: 10.1021/acscatal.2c01325) (abstract)
Exploring the Impact of the Linker Length on Heat Transport in Metal- Organic Frameworks, S Wieser and T Kamencek and R Schmid and N Bedoya- Martinez and E Zojer, NANOMATERIALS, 12, 2142 (2022). (DOI: 10.3390/nano12132142) (abstract)
Study on the Hydrogen Embrittlement of Nanograined Materials with Different Grain Sizes by Atomistic Simulation, JQ Li and ZY Wu and F Wang and L Zhang and CL Zhou and C Lu and L Teng and QF Lin, MATERIALS, 15, 4589 (2022). (DOI: 10.3390/ma15134589) (abstract)
Maximizing friction by liquid flow clogging in confinement, S Chen and ZJ Guo and HG Zhang and I Pagonabarraga and XR Zhang, EUROPEAN PHYSICAL JOURNAL E, 45, 60 (2022). (DOI: 10.1140/epje/s10189-022-00208-z) (abstract)
Classical molecular dynamic simulations and modeling of inverse bremsstrahlung heating in low Z weakly coupled plasmas, R Devriendt and O Poujade, PHYSICS OF PLASMAS, 29, 073301 (2022). (DOI: 10.1063/5.0091662) (abstract)
Atomistic understanding of incipient plasticity in BCC refractory high entropy alloys, XR Liu and DP Hua and W Wang and Q Zhou and S Li and JQ Shi and YX He and HF Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 920, 166058 (2022). (DOI: 10.1016/j.jallcom.2022.166058) (abstract)
Shape Transformations and Self-Assembly of Hairy Particles under Confinement, M Borowko and T Staszewski, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 7919 (2022). (DOI: 10.3390/ijms23147919) (abstract)
Atomistic Investigation of the Titanium Carbide MXenes under Impact Loading, K Xia and HF Zhan and XJ Zhang and ZY Li, NANOMATERIALS, 12, 2456 (2022). (DOI: 10.3390/nano12142456) (abstract)
Mechanical Load-Induced Atomic-Scale Deformation Evolution and Mechanism of SiC Polytypes Using Molecular Dynamics Simulation, HX Wang and S Gao and RK Kang and XG Guo and HG Li, NANOMATERIALS, 12, 2489 (2022). (DOI: 10.3390/nano12142489) (abstract)
Study on Nanoporous Graphene-Based Hybrid Architecture for Surface Bonding, XH Song and MX Chen and JS Zhang and R Zhang and W Zhang, NANOMATERIALS, 12, 2483 (2022). (DOI: 10.3390/nano12142483) (abstract)
The Microstructural Evolution of Nickel Single Crystal under Cyclic Deformation and Hyper-Gravity Conditions: A Molecular Dynamics Study, XJ Deng and YD Xiao and YW Ma and BW Huang and WY Hu, METALS, 12, 1128 (2022). (DOI: 10.3390/met12071128) (abstract)
Interatomic Potential for InP, D Chrobak and A Majtyka-Pilat and G Ziolkowski and A Chrobak, MATERIALS, 15, 4960 (2022). (DOI: 10.3390/ma15144960) (abstract)
Effect of anharmonicity on the thermal conductivity of amorphous silica, XY Zhu and C Shao, PHYSICAL REVIEW B, 106, 014305 (2022). (DOI: 10.1103/PhysRevB.106.014305) (abstract)
High-resolution simulations of chromatin folding at genomic rearrangements in malignant B cells provide mechanistic insights into proto-oncogene deregulation, D Rico and D Kent and N Karataraki and A Mikulasova and R Berlinguer-Palmini and BA Walker and BM Javierre and LJ Russell and CA Brackley, GENOME RESEARCH, 32, 1355-1366 (2022). (DOI: 10.1101/gr.276028.121) (abstract)
Structural, Dynamic, and Vibrational Properties of NaNO2 Aqueous Solution from Classical Molecular Dynamics, EV Tararushkin, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 1439-1444 (2022). (DOI: 10.1134/S0036024422070305) (abstract)
Autocorrelation Functions of the Translational and Rotational Velocities of Water, VP Voloshin and YI Naberukhin, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 1415-1418 (2022). (DOI: 10.1134/S0036024422070342) (abstract)
Research on solid-phase sintering mechanism and mechanical properties of Fe9.5Co (at%) elastocaloric refrigeration alloy through molecular dynamics simulation, XF Li and YJ Shi and JX Chen and JY An and Q Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 19, 2314-2329 (2022). (DOI: 10.1016/j.jmrt.2022.05.163) (abstract)
Protein structural bioinformatics: An overview, VD Paiva and ID Gomes and CR Monteiro and MV Mendonca and PM Martins and CA Santana and V Goncalves-Almeida and SC Izidoro and RC de Melo-Minardi and SD Silveira, COMPUTERS IN BIOLOGY AND MEDICINE, 147, 105695 (2022). (DOI: 10.1016/j.compbiomed.2022.105695) (abstract)
Effect of Grain Size and Twin Boundary Spacing on Plastic Deformation of Nano-polycrystalline Al Alloy by Molecular Dynamics Study, JQ Ren and D Yang and Q Wang and XF Lu and XD Zhang and HT Xue and FL Tang and YT Ding, RARE METAL MATERIALS AND ENGINEERING, 51, 2436-2445 (2022). (abstract)
Richtmyer-Meshkov instability with ionization at extreme impact conditions, SH Huang and JW Zhang and JC Ding and XS Luo, PHYSICS OF FLUIDS, 34, 072101 (2022). (DOI: 10.1063/5.0095991) (abstract)
Evaluation of different particle-actuation modes in molecular dynamics and their impact on nanoscale flow behaviors, QS Guan and BC Shan and RX Wang and G Feng and ZL Guo, PHYSICS OF FLUIDS, 34, 072006 (2022). (DOI: 10.1063/5.0097328) (abstract)
Hypocrystalline ceramic aerogels for thermal insulation at extreme conditions, JR Guo and SB Fu and YP Deng and X Xu and S Laima and DZ Liu and PY Zhang and J Zhou and H Zhao and HX Yu and SX Dang and JI Zhang and YD Zhao and H Li and XF Duan, NATURE, 606, 909-+ (2022). (DOI: 10.1038/s41586-022-04784-0) (abstract)
Scaling laws in fragmentation kinetics, A Osinsky and N Brilliantov, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 603, 127785 (2022). (DOI: 10.1016/j.physa.2022.127785) (abstract)
Atomic modeling assessment of the interaction distance and effective bias for small defect clusters absorption at a void in BCC Fe, YH Wang and F Gao and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 568, 153882 (2022). (DOI: 10.1016/j.jnucmat.2022.153882) (abstract)
The Effects of Temperature and Impact Velocity on the Shock Wave Response of Pore-Embedded Metallic Glasses, I Patra and AM Abdulhadi and FS Fahim and BS Bashar and T Alawsi and M Salmani, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 2022, 6111294 (2022). (DOI: 10.1155/2022/6111294) (abstract)
Interfacial thermal transport properties and its effect on thermal conductivity of functionalized BNNS/epoxy composites, Z Liu and XY Sun and JL Xie and X Zhang and JH Li, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 195, 123031 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123031) (abstract)
Ballistic resistance of twisted bilayer graphene with interlayer sp(3)-bonding on SiC substrate, H Tian and B Zhang, COMPUTATIONAL MATERIALS SCIENCE, 213, 111610 (2022). (DOI: 10.1016/j.commatsci.2022.111610) (abstract)
Understanding the kinetic anisotropy of the soft-sphere bcc crystal- melt interfaces, YS Wang and Z Liang and X Zhang and WL Lu and ZY Yu and XM Ma and HT Liang and Y Yang, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 264004 (2022). (DOI: 10.1088/1361-648X/ac6647) (abstract)
Scalable multiscale modeling of platelets with 100 million particles, CN Han and P Zhang and YC Zhu and GJ Cong and JR Kozloski and CC Yang and LL Zhang and YF Deng, JOURNAL OF SUPERCOMPUTING, 78, 19707-19724 (2022). (DOI: 10.1007/s11227-022-04648-4) (abstract)
Effects of preexisting cracks on tensile behavior and deformation mechanism of boron nitride nanoribbons: A molecular dynamics investigation, R Rezaei and SMV Allaei, JOURNAL OF MATERIALS RESEARCH, 37, 4522-4532 (2022). (DOI: 10.1557/s43578-022-00607-0) (abstract)
Molecular dynamics study on the effect of Ni atoms on the crack arrest performance of Fe-Ni alloy, C Yang and GL Deng and X Xing and Q Han and HB Liu, MATERIALS AND CORROSION-WERKSTOFFE UND KORROSION, 73, 1879-1887 (2022). (DOI: 10.1002/maco.202213229) (abstract)
Mesoscale Modeling of Micellization and Adsorption of Surfactants and Surfactant-Like Polymers in Solution: Challenges and Opportunities, VV Ginzburg, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 15473-15487 (2022). (DOI: 10.1021/acs.iecr.2c01512) (abstract)
C/H/O/F/Al ReaxFF Force Field Development and Application to Study the Condensed-Phase Poly(vinylidene fluoride) and Reaction Mechanisms with Aluminum, YW Gao and WB Zhu and T Wang and DE Yilmaz and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 11058-11074 (2022). (DOI: 10.1021/acs.jpcc.2c02043) (abstract)
Molecular Dynamics study of the effect on the interfacial activity of Alkylamine-Modified graphene oxide, BA Arenas-Blanco and L Munoz- Rugeles and R Cabanzo-Hernandez and E Mejia-Ospino, JOURNAL OF MOLECULAR LIQUIDS, 362, 119724 (2022). (DOI: 10.1016/j.molliq.2022.119724) (abstract)
In-situ study of the impact of temperature and architecture on the interfacial structure of microgels, S Bochenek and F Camerin and E Zaccarelli and A Maestro and MM Schmidt and W Richtering and A Scotti, NATURE COMMUNICATIONS, 13, 3744 (2022). (DOI: 10.1038/s41467-022-31209-3) (abstract)
Effects of branching and polydispersity on thermal conductivity of paraffin waxes, MW Boomstra and MWJ van Asseldonk and BJ Geurts and VM Nazarychev and AV Lyulin, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 195, 123192 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123192) (abstract)
Position-dependent memory kernel in generalized Langevin equations: Theory and numerical estimation, H Vroylandt and P Monmarche, JOURNAL OF CHEMICAL PHYSICS, 156, 244105 (2022). (DOI: 10.1063/5.0094566) (abstract)
Finite-size effects in the diffusion dynamics of a glass-forming binary mixture with large size ratio, V Vaibhav and J Horbach and P Chaudhuri, JOURNAL OF CHEMICAL PHYSICS, 156, 244501 (2022). (DOI: 10.1063/5.0090330) (abstract)
Topological descriptor of thermal conductivity in amorphous Si, E Minamitani and T Shiga and M Kashiwagi and I Obayashi, JOURNAL OF CHEMICAL PHYSICS, 156, 244502 (2022). (DOI: 10.1063/5.0093441) (abstract)
Role of alpha -> epsilon -> alpha phase transformation on the spall behavior of iron at atomic scales, K Ma and AM Dongare, JOURNAL OF MATERIALS SCIENCE, 57, 12556-12571 (2022). (DOI: 10.1007/s10853-022-07381-8) (abstract)
The role of intramolecular relaxations on the structure and stability of vapor-deposited glasses, AX Zhang and AR Moore and HQ Zhao and S Govind and SE Wolf and Y Jin and PJ Walsh and RA Riggleman and Z Fakhraai, JOURNAL OF CHEMICAL PHYSICS, 156, 244703 (2022). (DOI: 10.1063/5.0087600) (abstract)
Equation of state for confined fluids, V Braten and DT Zhang and M Hammer and A Aasen and SK Schnell and O Wilhelmsen, JOURNAL OF CHEMICAL PHYSICS, 156, 244504 (2022). (DOI: 10.1063/5.0096875) (abstract)
Energy, angle, and temperature dependencies of the sticking of D atoms on Li surfaces, PS Krstic and S Abe and E Schiltz-Rouse and ET Ostrowski and BE Koel, JOURNAL OF APPLIED PHYSICS, 131, 243304 (2022). (DOI: 10.1063/5.0096816) (abstract)
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials, B Pampel and O Valsson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 4127-4141 (2022). (DOI: 10.1021/acs.jctc.2c00197) (abstract)
Calculations of the Evolution of the Ca L-23 Fine Structure in Amorphous Calcium Carbonate, K Kahil and P Raiteri and JD Gale and P Rez, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c03440) (abstract)
A quantitative criterion to predict atomic disordering during high velocity nanoparticle impact, TV Chitrakar and MF Becker and D Kovar, JOURNAL OF AEROSOL SCIENCE, 165, 106042 (2022). (DOI: 10.1016/j.jaerosci.2022.106042) (abstract)
Effects of Various Cross Sections on Elastoplastic Behavior of Fe Nanowires under Tension/Compression, SMN Souq and FA Ghasemi and MMS Fakhrabadi, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022). (DOI: 10.1007/s11665-022-07091-x) (abstract)
Gaussian approximation potential for amorphous Si : H, D Unruh and RV Meidanshahi and SM Goodnick and G Csanyi and GT Zimanyi, PHYSICAL REVIEW MATERIALS, 6, 065603 (2022). (DOI: 10.1103/PhysRevMaterials.6.065603) (abstract)
Configurational entropy significantly influences point defect thermodynamics and diffusion in crystalline silicon, JP Luo and CY Zhou and YJ Cheng and QH Li and LJ Liu and JF Douglas and T Sinno, PHYSICAL REVIEW MATERIALS, 6, 064603 (2022). (DOI: 10.1103/PhysRevMaterials.6.064603) (abstract)
Effect of Temperature on Fe-Polytetrafluoroethylene Friction Coefficient Using Molecular Dynamics Simulation, D Pan and HB Wang and LX Sun and KF Zhu and XH Hao, TRIBOLOGY TRANSACTIONS, 65, 705-715 (2022). (DOI: 10.1080/10402004.2022.2077871) (abstract)
Phosphorene grain boundary effect on phonon transport and phononic applications, XJ Wang and QJ Wang and XY Liu and ZX Huang and XJ Liu, NANOTECHNOLOGY, 33, 265704 (2022). (DOI: 10.1088/1361-6528/ac60db) (abstract)
The omega(3) scaling of the vibrational density of states in quasi-2D nanoconfined solids, YX Yu and CX Yang and M Baggioli and AE Phillips and A Zaccone and L Zhang and R Kajimoto and M Nakamura and DH Yu and L Hong, NATURE COMMUNICATIONS, 13, 3649 (2022). (DOI: 10.1038/s41467-022-31349-6) (abstract)
Multi-technique Approach to Unravel the (Dis)order in Amorphous Materials, F Tavanti and A Calzolari, ACS OMEGA (2022). (DOI: 10.1021/acsomega.2c01359) (abstract)
Role of the Mineral in the Self-Healing of Cracks in Human Enamel, AJ Lew and E Beniash and PUPA Gilbert and MJ Buehler, ACS NANO (2022). (DOI: 10.1021/acsnano.1c10407) (abstract)
Computational Study of Low-Energy Pt-Ion Implantation into Graphene for Single-Atom Catalysis, H Wang and JT Tian and LX Guo and X Guo and ZF Yan and J Zheng and QJ Feng and W Zhou and JM Xue, ACS APPLIED NANO MATERIALS, 5, 8583-8593 (2022). (DOI: 10.1021/acsanm.2c02051) (abstract)
Molecular mechanics of Ag nanowire transfer processes subjected to contact loading by a PDMS substrate, M Kang and H Lee and S Hong and J Choi, NANOSCALE HORIZONS, 7, 1073-1081 (2022). (DOI: 10.1039/d2nh00212d) (abstract)
Adsorptive Structure and Mobility on Carbon Nanotube Exteriors Using Benzoic Acid as a Molecular Probe of Amphiphilic Water Contaminants, I Arsano and S Talapatra and XM Ma and M Tsige, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c01929) (abstract)
Machine learning for metallurgy V: A neural-network potential for zirconium, M Liyanage and D Reith and V Eyert and WA Curtin, PHYSICAL REVIEW MATERIALS, 6, 063804 (2022). (DOI: 10.1103/PhysRevMaterials.6.063804) (abstract)
Molecular Dynamics Study of Compressive Properties and Atomistic Behavior of Boron Nitride Nanosheets Reinforced in Aluminum Matrix Composites, JM Li and YH Huang and YQ Zhou and FL Zhu, JOM, 74, 3518-3530 (2022). (DOI: 10.1007/s11837-022-05381-2) (abstract)
Toward High-level Machine Learning Potential for Water Based on Quantum Fragmentation and Neural Networks, JF Liu and JG Lan and X He, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 3926-3936 (2022). (DOI: 10.1021/acs.jpca.2c00601) (abstract)
Bouncing and spinning of amorphous Lennard-Jones nanoparticles under oblique collisions, ML Nietiadi and HM Urbassek, SCIENTIFIC REPORTS, 12, 10699 (2022). (DOI: 10.1038/s41598-022-14754-1) (abstract)
Developing a nitrile-based lithium-conducting electrolyte for low temperature operation, SA Langevin and MM McGuire and NQ Le and E Ragasa and T Hamann and G Ferguson and CE Chung and J Domenico and JSS Ko, JOURNAL OF MATERIALS CHEMISTRY A, 10, 19972-19983 (2022). (DOI: 10.1039/d2ta03240f) (abstract)
Van der Waals Template-Assisted Low-Temperature Epitaxial Growth of 2D Atomic Crystals, LJ Niu and YY Li and M Zhao and ZJ Liu and MJ Zhang and CC Ding and ZJ Dou and YH She and KN Zhang and ZT Luo and LJ Zhang and S Wang, ADVANCED FUNCTIONAL MATERIALS, 32, 2202580 (2022). (DOI: 10.1002/adfm.202202580) (abstract)
The Origin of Moire-Level Stick-Slip Behavior on Graphene/h-BN Heterostructures, K Huang and HS Qin and S Zhang and QY Li and WG Ouyang and YL Liu, ADVANCED FUNCTIONAL MATERIALS, 32, 2204209 (2022). (DOI: 10.1002/adfm.202204209) (abstract)
Polymer Vesicles in a Nanochannel under Flow Fields: A DPD Simulation Study, FS Wu and JP Lin and LQ Wang and SL Lin, MACROMOLECULAR THEORY AND SIMULATIONS, 31, 2200027 (2022). (DOI: 10.1002/mats.202200027) (abstract)
Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface, R Sundararaman and D Vigil-Fowler and K Schwarz, CHEMICAL REVIEWS, 122, 10651-10674 (2022). (DOI: 10.1021/acs.chemrev.1c00800) (abstract)
Desalination Potential of Aquaporin-Inspired Functionalization of Carbon Nanotubes: Bridging Between Simulation and Experiment, A Guvensoy-Morkoyun and S Velioglu and MG Ahunbay and SB Tantekin- Ersolmaz, ACS APPLIED MATERIALS & INTERFACES, 14, 28174-28185 (2022). (DOI: 10.1021/acsami.2c03700) (abstract)
Nature of Dynamic Friction in a Humid Hydrophobic Nanocontact, O Noel and PE Mazeran and I Stankovic, ACS NANO (2022). (DOI: 10.1021/acsnano.2c02665) (abstract)
Viscoelasticity of Low-Molecular-Weight Polyelectrolytes, PA Bonnaud and H Ushiyama and S Tejima and JI Fujita, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c01448) (abstract)
Flow Reduction in Pore Networks of Packed Silica Nanoparticles: Insights from Mesoscopic Fluid Models, YD Xia and Q Rao and A Hamed and J Kane and V Semeykina and I Zharov and M Deo and Z Li, LANGMUIR (2022). (DOI: 10.1021/acs.langmuir.2c01038) (abstract)
The Impact of Thermal Enhance Layers on the Relaxation Effect in Analog RRAM, Y Xi and JS Tang and B Gao and F Xu and XY Li and YY Lu and H Qian and HQ Wu, IEEE TRANSACTIONS ON ELECTRON DEVICES, 69, 4254-4258 (2022). (DOI: 10.1109/TED.2022.3183958) (abstract)
Ion Specificity of Confined Ion-Water Structuring and Nanoscale Surface Forces in Clays, F Dragulet and A Goyal and K Ioannidou and RJM Pellenq and E Del Gado, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c01738) (abstract)
Low-energy Se ion implantation in MoS2 monolayers, MN Bui and S Rost and M Auge and JS Tu and LQ Zhou and I Aguilera and S Blugel and M Ghorbani-Asl and AV Krasheninnikov and A Hashemi and HP Komsa and L Jin and L Kibkalo and EN O'Connell and QM Ramasse and U Bangert and HC Hofsass and D Grutzmacher and BE Kardynal, NPJ 2D MATERIALS AND APPLICATIONS, 6, 42 (2022). (DOI: 10.1038/s41699-022-00318-4) (abstract)
Application of transfer learning to predict diffusion properties in metal-organic frameworks, Y Lim and J Kim, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 1056-1064 (2022). (DOI: 10.1039/d2me00082b) (abstract)
Fractional calculus & machine learning methods based rubber stress- strain relationship prediction, DZ Li and JX Liu and ZY Zhang and MJ Yan and YN Dong and J Liu, MOLECULAR SIMULATION, 48, 944-954 (2022). (DOI: 10.1080/08927022.2022.2082420) (abstract)
Molecular interactions at the metal-liquid interfaces, M Orselly and J Devemy and A Bouvet-Marchand and A Dequidt and C Loubat and P Malfreyt, JOURNAL OF CHEMICAL PHYSICS, 156, 234705 (2022). (DOI: 10.1063/5.0095872) (abstract)
Enhanced dynamics in deep thermal cycling of a model glass, M Bruns and F Varnik, JOURNAL OF CHEMICAL PHYSICS, 156, 234501 (2022). (DOI: 10.1063/5.0094024) (abstract)
Tuning Network Connectivity of Silicate and Sodium Borosilicate Glasses by TiO2 for Enhanced Chemical Durability: Molecular Dynamics Simulation Investigations, P Sahu and SM Ali, LANGMUIR, 38, 7639-7663 (2022). (DOI: 10.1021/acs.langmuir.2c01081) (abstract)
Adsorption, Structure, and Dynamics of Short- and Long-Chain PFAS Molecules in Kaolinite: Molecular-Level Insights, N Loganathan and AK Wilson, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 56, 8043-8052 (2022). (DOI: 10.1021/acs.est.2c01054) (abstract)
New Insights into the Traditional Charge Compensation Theory: Amphoteric Behavior of TiO2 under the Guidance of Supply- Demand Relationship, ZS Bi and KJ Li and CH Jiang and JL Zhang and SF Ma and C Alberto and MM Sun and YS Bu and M Barati and S Ren, ACS OMEGA, 7, 21225-21232 (2022). (DOI: 10.1021/acsomega.2c02252) (abstract)
Pyrolysis Mechanism of Wheat Straw Based on ReaxFF Molecular Dynamics Simulations, ZW Liu and XK Ku and HH Jin, ACS OMEGA, 7, 21075-21085 (2022). (DOI: 10.1021/acsomega.2c01899) (abstract)
Self-Assembly of Miktoarm Star Polyelectrolytes in Solutions with Various Ionic Strengths, Bin L and YL Wang, ACS OMEGA, 7, 20791-20799 (2022). (DOI: 10.1021/acsomega.2c01317) (abstract)
Rectified and Salt Concentration Dependent Wetting of Hydrophobic Nanopores, JW Polster and F Aydin and JP de Souza and MZ Bazant and TA Pham and ZS Siwy, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022). (DOI: 10.1021/jacs.2c03436) (abstract)
Role of torsional potential in chain conformation, thermodynamics, and glass formation of simulated polybutadiene melts, F Demydiuk and M Solar and H Meyer and O Benzerara and W Paul and J Baschnagel, JOURNAL OF CHEMICAL PHYSICS, 156, 234902 (2022). (DOI: 10.1063/5.0094536) (abstract)
Molecular Dynamics Investigation of Clustering in Aqueous Glycine Solutions, MB Sweatman and ND Afify and CA Ferreiro-Rangel and M Jorge and J Sefcik, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 4711-4722 (2022). (DOI: 10.1021/acs.jpcb.2c01975) (abstract)
Local Plastic Response and Slow Heterogeneous Dynamics of Supercooled Liquids, YW Li and YG Yao and MP Ciamarra, PHYSICAL REVIEW LETTERS, 128, 258001 (2022). (DOI: 10.1103/PhysRevLett.128.258001) (abstract)
Proton coupling and the multiscale kinetic mechanism of a peptide transporter, CH Li and Z Yue and S Newstead and GA Voth, BIOPHYSICAL JOURNAL, 121, 2266-2278 (2022). (DOI: 10.1016/j.bpj.2022.05.029) (abstract)
Paradigm ink with a temporally controllable processing-window for perovskite modules, ZH Liang and YC Hou and YD Ming and ZY Wei and S Priya and K Wang and CC Wu, JOURNAL OF MATERIALS CHEMISTRY A, 10, 14989-14999 (2022). (DOI: 10.1039/d2ta03437a) (abstract)
Room-Temperature Colossal Elastocaloric Effects in Three-Dimensional Graphene Architectures: An Atomistic Study, ZQ Zhao and WL Guo and ZH Zhang, ADVANCED FUNCTIONAL MATERIALS, 32, 2203866 (2022). (DOI: 10.1002/adfm.202203866) (abstract)
Selective Interactions of Soil Organic Matter Compounds with Calcite and the Role of Aqueous Ca, O Qafoku and A Andersen and WR Kew and RK Kukkadapu and SD Burton and L Kovarik and Q Zhao and ST Mergelsberg and TW Wietsma and CT Resch and JJ Moran and NP Qafoku and ME Bowden, ACS EARTH AND SPACE CHEMISTRY (2022). (DOI: 10.1021/acsearthspacechem.2c00016) (abstract)
Negative out-of-plane Poisson's ratio of bilayer graphane, VH Ho and DT Ho and CT Nguyen and SY Kim, NANOTECHNOLOGY, 33, 255705 (2022). (DOI: 10.1088/1361-6528/ac5da0) (abstract)
Tunable Anisotropic Lattice Thermal Conductivity in One-Dimensional Superlattices from Molecular Dynamics Simulations, XQ Wang and M An and WG Ma and X Zhang, JOURNAL OF THERMAL SCIENCE, 31, 1068-1075 (2022). (DOI: 10.1007/s11630-022-1661-2) (abstract)
Reversible Al Metal Anodes Enabled by Amorphization for Aqueous Aluminum Batteries, CS Yan and CD Lv and BE Jia and LX Zhong and X Cao and XL Guo and HJ Liu and WJ Xu and DB Liu and L Yang and JW Liu and HH Hng and W Chen and L Song and SZ Li and Z Liu and QY Yan and GH Yu, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 11444-11455 (2022). (DOI: 10.1021/jacs.2c04820) (abstract)
Scaling Laws in Aeolian Sand Transport Under Low Sand Availability, S Kamath and YP Shao and EJR Parteli, GEOPHYSICAL RESEARCH LETTERS, 49, e2022GL097767 (2022). (DOI: 10.1029/2022GL097767) (abstract)
Nano-indentation investigation on nano-twinned Cu-Ag alloys with GBAZ segregation, DS Zhu and WL Ye and F Zhang and JQ Zhou and G Li and S Ni, MICRO & NANO LETTERS, 17, 233-241 (2022). (DOI: 10.1049/mna2.12128) (abstract)
Molecular dynamics modelling of amorphisation induced change in the mechanical properties of beta-Li2TiO3, DR Sahoo and N Swaminathan, MOLECULAR SIMULATION, 48, 1330-1342 (2022). (DOI: 10.1080/08927022.2022.2086982) (abstract)
Adamantanes as White-Light Emitters: Controlling the Arrangement and Functionality by External Coulomb Forces, J Belz and J Haust and MJ Muller and K Eberheim and S Schwan and S Gowrisankar and F Huppe and A Beyer and PR Schreiner and D Mollenhauer and S Sanna and S Chatterjee and K Volz, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9843-9854 (2022). (DOI: 10.1021/acs.jpcc.2c02686) (abstract)
Molecular Insights into Guaiacols Hydrodeoxygenation on Nickel Nanoparticle Surfaces, CW Liu and HL Tao and C Lian and HL Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9724-9735 (2022). (DOI: 10.1021/acs.jpcc.2c02084) (abstract)
Development of an Efficient System for Blue Energy Production Based on Reverse Electrodialysis (RED) by Optimizing Electrolyte Composition: Experimental and Theoretical Simulations, SA Shah and Z Haider and M Shahbabaei and D Kim, ENERGY & FUELS, 36, 6353-6361 (2022). (DOI: 10.1021/acs.energyfuels.2c00763) (abstract)
Accelerators for Classical Molecular Dynamics Simulations of Biomolecules, D Jones and JE Allen and Y Yang and WFD Bennett and M Gokhale and N Moshiri and TS Rosing, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.1c01214) (abstract)
A Deep Neural Network Potential for Water Confined in Graphene Nanocapillaries, W Zhao and H Qiu and WL Guo, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 10546-10553 (2022). (DOI: 10.1021/acs.jpcc.2c02423) (abstract)
Premelting layer during ice growth: role of clusters, SF Cui and HX Chen and ZP Zhao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 15330-15339 (2022). (DOI: 10.1039/d2cp00412g) (abstract)
Developing Reaction Chemistry Models from Reactive Molecular Dynamics: TATB, EM Kober, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202100386 (2022). (DOI: 10.1002/prep.202100386) (abstract)
Tensile and Compressive Mechanical Properties of Polycrystalline Tungsten-Molybdenum Alloy, YQ Hu and JF Xu and YH Zhang and SH Ding and R Xia, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 219, 2200288 (2022). (DOI: 10.1002/pssa.202200288) (abstract)
A molecular dynamics study of N-A-S-H gel with various Si/Al ratios, Y Chen and JS Dolado and ZM Li and SH Yin and QJ Yu and A Kostiuchenko and G Ye, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 6462-6474 (2022). (DOI: 10.1111/jace.18597) (abstract)
Inositol Hexakisphosphate (IP6) Accelerates Immature HIV-1 Gag Protein Assembly toward Kinetically Trapped Morphologies, AJ Pak and M Gupta and M Yeager and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 10417-10428 (2022). (DOI: 10.1021/jacs.2c02568) (abstract)
On the Performance of Vertically Aligned Graphene Array Membranes for Desalination, W Toh and EYM Ang and RM Lin and ZS Liu and TY Ng, ACS APPLIED MATERIALS & INTERFACES, 14, 27405-27412 (2022). (DOI: 10.1021/acsami.2c05425) (abstract)
Enhanced Interfacial Integrity for Chain Growth Polymer Carbon Fiber Composites via Surface-Initiated Polymerization, SY He and TR Walsh, ACS APPLIED MATERIALS & INTERFACES, 14, 27157-27167 (2022). (DOI: 10.1021/acsami.2c04126) (abstract)
A force field for molecular dynamics simulations of iron oxide system, ZH Zhang and SY He and Y Mao and LL Zhou and BC Ma and Y Li and B Chen and X Huang and N Gu, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 283, 115803 (2022). (DOI: 10.1016/j.mseb.2022.115803) (abstract)
Deep neural network based quantum simulations and quasichemical theory for accurate modeling of molten salt thermodynamics, Y Shi and ST Lam and TL Beck, CHEMICAL SCIENCE, 13, 8265-8273 (2022). (DOI: 10.1039/d2sc02227c) (abstract)
Effect of conversion on epoxy resin properties: Combined molecular dynamics simulation and experimental study, N Shoji and K Sasaki and A Uedono and Y Taniguchi and K Hayashi and N Matsubara and T Kobayashi and T Yamashita, POLYMER, 254, 125041 (2022). (DOI: 10.1016/j.polymer.2022.125041) (abstract)
Atomistic migration mechanisms of 1210 symmetric tilt grain boundaries in magnesium, CL Xu and XB Tian and WT Jiang and QY Wang and HD Fan, INTERNATIONAL JOURNAL OF PLASTICITY, 156, 103362 (2022). (DOI: 10.1016/j.ijplas.2022.103362) (abstract)
Machine learning prediction of glass transition temperature of conjugated polymers from chemical structure, A Alesadi and ZQ Cao and ZF Li and S Zhang and HY Zhao and XD Gu and WJ Xia, CELL REPORTS PHYSICAL SCIENCE, 3, 100911 (2022). (DOI: 10.1016/j.xcrp.2022.100911) (abstract)
Developing a force field for the Ba1-xCaxZrO3 ferroelectric alloy: Prediction of a ferroelectric superlattice structure, J Zhang and Y Qi and AM Rappe, PHYSICAL REVIEW B, 105, 214204 (2022). (DOI: 10.1103/PhysRevB.105.214204) (abstract)
Fundamental effect of lead on mechanical properties of iron from a constructed iron-lead potential, ZY Shi and YJ Shen and DK Peng and YC Jiang and HR Gong, COMPUTATIONAL MATERIALS SCIENCE, 212, 111587 (2022). (DOI: 10.1016/j.commatsci.2022.111587) (abstract)
A molecular dynamics study of the effect of Coulomb Buckingham Potential on equilibrium structural properties of calcium titanate perovskite, SSI Almishal and TM Hatem and IS El-Mahallawi, CURRENT APPLIED PHYSICS, 40, 126-131 (2022). (DOI: 10.1016/j.cap.2021.08.011) (abstract)
Atomic insights into shock-induced spalling of polyurea by molecular dynamics simulation, KL Yao and ZL Liu and Z Zhuang, EXTREME MECHANICS LETTERS, 55, 101805 (2022). (DOI: 10.1016/j.eml.2022.101805) (abstract)
On the relative contributions of point defect clusters to macroscopic swelling of metals, T Jourdan and M Nastar, JOURNAL OF APPLIED PHYSICS, 131, 225103 (2022). (DOI: 10.1063/5.0094189) (abstract)
The atomistic mechanism of notch sensitivity on the deformation mode in metallic glasses, M Cheng and YX Zhang and LY Meng and XH Yao, JOURNAL OF APPLIED PHYSICS, 131, 225108 (2022). (DOI: 10.1063/5.0090253) (abstract)
Polymer-Assisted Condensation: A Mechanism for Hetero-Chromatin Formation and Epigenetic Memory, JU Sommer and H Merlitz and H Schiessel, MACROMOLECULES, 55, 4841-4851 (2022). (DOI: 10.1021/acs.macromol.2c00244) (abstract)
Molecular Mechanism Underpinning Stable Mechanical Performance and Enhanced Conductivity of Air-Aged Ionic Conductive Elastomers, B Yiming and ZX Zhang and YC Lu and XG Liu and C Creton and SZ Zhu and Z Jia and SX Qu, MACROMOLECULES, 55, 4665-4674 (2022). (DOI: 10.1021/acs.macromol.2c00161) (abstract)
Toward In Silico Design of Highly Tunable Liquid Crystal Elastomers, EIL Jull and RJ Mandle and T Raistrick and ZP Zhang and PJ Hine and HF Gleeson, MACROMOLECULES, 55, 4320-4330 (2022). (DOI: 10.1021/acs.macromol.2c00587) (abstract)
Unraveling the Molecular Interface and Boundary Problems in an Electrical Double Layer and Electroosmotic Flow, M Masuduzzaman and B Kim, LANGMUIR, 38, 7244-7255 (2022). (DOI: 10.1021/acs.langmuir.2c00734) (abstract)
Hydration of Linear Alkanes is Governed by the Small Length-Scale Hydrophobic Effect, H Singh and S Sharma, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 3805-3813 (2022). (DOI: 10.1021/acs.jctc.2c00219) (abstract)
Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in UiO-66, SK Achar and JJ Wardzala and L Bernasconi and LF Zhang and JK Johnson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 3593-3606 (2022). (DOI: 10.1021/acs.jctc.2c00010) (abstract)
Hypersensitivity of the Glass Transition to Pressure History in a Metal-Organic Framework Glass, A Qiao and SS Sorensen and M Stepniewska and CAN Biscio and L Fajstrup and Z Wang and XH Zhang and L Calvez and I Hung and ZH Gan and MM Smedskjaer and YZ Yue, CHEMISTRY OF MATERIALS, 34, 5030-5038 (2022). (DOI: 10.1021/acs.chemmater.2c00325) (abstract)
Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties, T Xie and A France-Lanord and YM Wang and J Lopez and MA Stolberg and M Hill and GM Leverick and R Gomez-Bombarelli and JA Johnson and Y Shao-Horn and JC Grossman, NATURE COMMUNICATIONS, 13, 3415 (2022). (DOI: 10.1038/s41467-022-30994-1) (abstract)
Mixing Thermodynamics and Flory-Huggins Interaction Parameterof Polyethylene Oxide/Polyethylene Oligomeric Blends fromKirkwood- BuffTheory and Molecular Simulations, F Venetsanos and SD Anogiannakis and DN Theodorou, MACROMOLECULES, 55, 4852-4862 (2022). (DOI: 10.1021/acs.macromol.2c00642) (abstract)
Modeling colloidal interactions that predict equilibrium and non- equilibrium states, BK Ryu and SM Fenton and TTD Nguyen and ME Helgeson and RN Zia, JOURNAL OF CHEMICAL PHYSICS, 156, 224101 (2022). (DOI: 10.1063/5.0086650) (abstract)
Flexible machine-learning interatomic potential for simulating structural disordering behavior of Li7La3Zr2O12 solid electrolytes, K Kim and A Dive and A Grieder and N Adelstein and SY Kang and LWF. Wan and BC Wood, JOURNAL OF CHEMICAL PHYSICS, 156, 221101 (2022). (DOI: 10.1063/5.0090341) (abstract)
Effects of heating rate on morphological evolution, microstructure, and mechanical properties of nanoporous gold, CD Wu and GW Hong, JOURNAL OF APPLIED PHYSICS, 131, 224304 (2022). (DOI: 10.1063/5.0093239) (abstract)
Dislocation induced FCC twinning at the HCP/FCC interfaces in a deformed Ti-5at.%Al alloy: Experiments and simulations, H Zhang and BQ Wei and XQ Ou and S Ni and KC Zhou and M Song, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 169, 110835 (2022). (DOI: 10.1016/j.jpcs.2022.110835) (abstract)
Molecular dynamics study of acoustic softening effect in ultrasonic vibration assisted tension of monocrystalline/polycrystalline coppers, YH Zhao and JQ Zhai and YJ Guan and FJ Chen and Y Liu and Y Li and J Lin, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 307, 117666 (2022). (DOI: 10.1016/j.jmatprotec.2022.117666) (abstract)
Effects of void and temperature on fracture of Cu/Cu3Sn bilayers: A molecular dynamics study, CD Wu and KW Liu, MATERIALS TODAY COMMUNICATIONS, 31, 103833 (2022). (DOI: 10.1016/j.mtcomm.2022.103833) (abstract)
Theoretical study on the hydrogen capture and damage mechanisms of PuO2 nanograin boundary, L Zhang and LF Wang and B Sun and HF Liu and G Li and HL Yu and QL Zhang and HF Song, JOURNAL OF SOLID STATE CHEMISTRY, 313, 123314 (2022). (DOI: 10.1016/j.jssc.2022.123314) (abstract)
Understanding the Structural Collapse during Activation of Metal- Organic Frameworks with Copper Paddlewheels, SA Mohamed and Y Kim and J Lee and W Choe and J Kim, INORGANIC CHEMISTRY, 61, 9702-9709 (2022). (DOI: 10.1021/acs.inorgchem.2c01171) (abstract)
Grain Size and Heterophase Effects on Mechanical Properties of Mg-Cu Nanoglasses, Y Chen and J Ding and ZD Sha, FRONTIERS IN MATERIALS, 9, 908952 (2022). (DOI: 10.3389/fmats.2022.908952) (abstract)
New crowding states of ionic liquid induced by configuration change of ion adsorption on charged electrode, JL Ma and ST Zhao and ZY Li, ELECTROCHIMICA ACTA, 425, 140692 (2022). (DOI: 10.1016/j.electacta.2022.140692) (abstract)
Atomic Scale Insights into the First Reaction Stages Prior to Al/CuO Nanothermite Ignition: Influence of Porosity, H Jabraoui and A Esteve and M Schoenitz and EL Dreizin and C Rossi, ACS APPLIED MATERIALS & INTERFACES, 14, 29451-29461 (2022). (DOI: 10.1021/acsami.2c07069) (abstract)
Surface wettability effects on evaporating meniscus in nanochannels, M Ozsipahi and Y Akkus and A Beskok, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 136, 106166 (2022). (DOI: 10.1016/j.icheatmasstransfer.2022.106166) (abstract)
Triclinic tricalcium silicate: Structure and thermoelastic properties from molecular simulations, W Barbosa and T Honorio, CEMENT AND CONCRETE RESEARCH, 158, 106810 (2022). (DOI: 10.1016/j.cemconres.2022.106810) (abstract)
Mechanism of phenol and p-nitrophenol adsorption on kaolinite surface in aqueous medium: A molecular dynamics study, D Khan and J Kuntail and I Sinha, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 116, 108251 (2022). (DOI: 10.1016/j.jmgm.2022.108251) (abstract)
Atomistic investigation of fracture mechanisms in phosphorus- functionalized epoxy resins, H Xu and C Gao and ZX Meng and A Wang and SN Keten and ZJ Wu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 227, 107412 (2022). (DOI: 10.1016/j.ijmecsci.2022.107412) (abstract)
A machine learning protocol for revealing ion transport mechanisms from dynamic NMR shifts in paramagnetic battery materials, M Lin and JF Xiong and MT Su and F Wang and XS Liu and YF Hou and RQ Fu and Y Yang and J Cheng, CHEMICAL SCIENCE, 13, 7863-7872 (2022). (DOI: 10.1039/d2sc01306a) (abstract)
Cellulose Nanocrystals: Tensile Strength and Failure Mechanisms Revealed Using Reactive Molecular Dynamics, A Gupta and A Khodayari and ACT van Duin and U Hirn and AW Van Vuure and D Seveno, BIOMACROMOLECULES, 23, 2243-2254 (2022). (DOI: 10.1021/acs.biomac.1c01110) (abstract)
Machine learning molecular dynamics simulations toward exploration of high-temperature properties of nuclear fuel materials: case study of thorium dioxide, K Kobayashi and M Okumura and H Nakamura and M Itakura and M Machida and MWD Cooper, SCIENTIFIC REPORTS, 12, 9808 (2022). (DOI: 10.1038/s41598-022-13869-9) (abstract)
Local Ice-like Structure at the Liquid Water Surface, NL Odendahl and PL Geissler, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 11178-11188 (2022). (DOI: 10.1021/jacs.2c01827) (abstract)
Atomic-scale mechanism of carbon nucleation from a deep crustal fluid by replica exchange reactive molecular dynamics simulation, JM Leyssale and ME Galvez and PL Valdenaire and R Pellenq and ACT van Duin, GEOCHIMICA ET COSMOCHIMICA ACTA, 329, 106-118 (2022). (DOI: 10.1016/j.gca.2022.04.024) (abstract)
Atomistic modeling of Sigma 3 twin grain boundary in alloy 800H, C Dai and N Ofori-Opoku and A Prudil and M Welland, COMPUTATIONAL MATERIALS SCIENCE, 212, 111573 (2022). (DOI: 10.1016/j.commatsci.2022.111573) (abstract)
Nanofoam-like structure of surfactants in oil-water mixtures, DM Kovalev and VS Kravchenko and II Potemkin, JOURNAL OF MOLECULAR LIQUIDS, 360, 119568 (2022). (DOI: 10.1016/j.molliq.2022.119568) (abstract)
Drivers of Low Salinity Effect in Carbonate Reservoirs Using Molecular Dynamic Simulation, SA Goltapeh and S Abdolahi and J Jahren and R Miri and H Hellevang, JOURNAL OF MOLECULAR LIQUIDS, 360, 119490 (2022). (DOI: 10.1016/j.molliq.2022.119490) (abstract)
Sputtering and reflection processes from amorphous lithium surfaces by low-energy impacts of H and D atoms and D-2 molecules, PS Krstic and ET Ostrowski and FJ Dominguez-Gutierrez and S Abe and BE Koel, JOURNAL OF NUCLEAR MATERIALS, 568, 153848 (2022). (DOI: 10.1016/j.jnucmat.2022.153848) (abstract)
Understanding creep behavior of carbon fiber/epoxy interface via molecular dynamics simulation, LH Tam and RD Wu and MAN Minkeng and JQ Jiang and A Zhou and HL Hao and ZC Yu and C Wu, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2022). (DOI: 10.1080/15376494.2022.2088906) (abstract)
The effect of layer number on the gas permeation through nanopores within few-layer graphene, CX Cui and JW Jiang, NANOTECHNOLOGY, 33, 245702 (2022). (DOI: 10.1088/1361-6528/ac5a82) (abstract)
Control one-dimensional length of rectangular pore on graphene membrane for better desalination performance, SH Chen and JQ Ding and QJ Li and D He and YL Liu and L Wang and Q Lyu and MS Wang, NANOTECHNOLOGY, 33, 245705 (2022). (DOI: 10.1088/1361-6528/ac5c15) (abstract)
Impact of Cation-Ligand Interactions on the Permselectivity of Ligand- Functionalized Polymer Membranes in Single and Mixed Salt Systems, HS Sachar and ES Zofchak and N Marioni and ZD Zhang and S Kadulkar and TJ Duncan and BD Freeman and V Ganesan, MACROMOLECULES, 55, 4821-4831 (2022). (DOI: 10.1021/acs.macromol.2c00543) (abstract)
Thermal conductivity, heat capacity and thermal expansion of ettringite and metaettringite: Effects of the relative humidity and temperature, T Honorio, CEMENT AND CONCRETE RESEARCH, 159, 106865 (2022). (DOI: 10.1016/j.cemconres.2022.106865) (abstract)
Thermodynamic model of twisted bilayer graphene: Entropy matters, WD Yan and LQ Shui and WE Ouyang and Z Liu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 167, 104972 (2022). (DOI: 10.1016/j.jmps.2022.104972) (abstract)
Evaluation of interface thermal transport of Cu-Graphene nanocomposite under cascade overlaps and its effects on irradiation-induced defects, M Amini and B Azadegan and H Akbarzadeh and R Gharaei, JOURNAL OF NUCLEAR MATERIALS, 567, 153839 (2022). (DOI: 10.1016/j.jnucmat.2022.153839) (abstract)
Theoretical investigation on the formation mechanism of carbonate ion in microbial self-healing concrete: Combined QC calculation and MD simulation, J Zhu and DJ Shen and BS Jin and SX Wu, CONSTRUCTION AND BUILDING MATERIALS, 342, 128000 (2022). (DOI: 10.1016/j.conbuildmat.2022.128000) (abstract)
A molecular dynamics simulation study on the role of graphene in enhancing the arc erosion resistance of Cu metal matrix, RY Xu and MY Zhou and X Wang and SY Matharage and JD Yan and A Connolly and Y Luo and Y Ding and ZD Wang, COMPUTATIONAL MATERIALS SCIENCE, 212, 111549 (2022). (DOI: 10.1016/j.commatsci.2022.111549) (abstract)
Sub-surface granular dynamics in the context of oblique, low-velocity impacts into angular granular media, PM Miklavcic and P Sanchez and E Wright and AC Quillen and H Askari, ICARUS, 385, 115089 (2022). (DOI: 10.1016/j.icarus.2022.115089) (abstract)
Atomic-scale understanding of the reversible HCP <-> FCC phase transition mechanisms at {10(1)over-bar1} twin tip in pure titanium, H Zhang and BQ Wei and XQ Ou and S Ni and HG Yan and M Song, INTERNATIONAL JOURNAL OF PLASTICITY, 156, 103357 (2022). (DOI: 10.1016/j.ijplas.2022.103357) (abstract)
Dynamics of transient cages in a model 2D supercooled liquid, G Krishnan and U Harbola, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 36, 2250065 (2022). (DOI: 10.1142/S0217979222500655) (abstract)
Drug Interactions with Plasticized PVCs, M Sahnoune and N Tokhadze and SEC El Kettani and J Devemy and F Goujon and P Chennell and A Dequidt and C Goutaudier and V Sautou and P Malfreyt, ACS APPLIED POLYMER MATERIALS, 4, 4538-4550 (2022). (DOI: 10.1021/acsapm.2c00532) (abstract)
Process-induced evolution of prismatic dislocation loop and its effect on mechanical properties, JY Li and XW Dong and HC Xie and CY Xu and JH Liu and JR Zhang, MATERIALS TODAY COMMUNICATIONS, 31, 103754 (2022). (DOI: 10.1016/j.mtcomm.2022.103754) (abstract)
Widom line of supercritical CO2 calculated by equations of state and molecular dynamics simulation, GL Liao and YT Du and F Zhang and E Jiaqiang and JW Chen and ER Leng, JOURNAL OF CO2 UTILIZATION, 62, 102075 (2022). (DOI: 10.1016/j.jcou.2022.102075) (abstract)
Thermal Activation of Gold Atom Diffusion in Au@Pt Nanorods, A Pedrazo-Tardajos and EA Irmak and V Kumar and A Sanchez-Iglesias and QY Chen and M Wirix and B Freitag and W Albrecht and S Van Aert and LM Liz- Marzan and S Bals, ACS NANO, 16, 9608-9619 (2022). (DOI: 10.1021/acsnano.2c02889) (abstract)
Thermodynamics up to the melting point in a TaVCrW high entropy alloy: Systematic ab initio study aided by machine learning potentials, Y Zhou and P Srinivasan and F Kormann and B Grabowski and R Smith and P Goddard and AI Duff, PHYSICAL REVIEW B, 105, 214302 (2022). (DOI: 10.1103/PhysRevB.105.214302) (abstract)
Molecular insights into methane hydrate growth in the presence of wax molecules, QY Liao and BH Shi and SF Song and X Duan and FR Yang and J Gong, FUEL, 324, 124743 (2022). (DOI: 10.1016/j.fuel.2022.124743) (abstract)
Unfolding behavior of self-folded boron nitride nanosheets inducing ductility of cementitious composites, JL Liu and N Hu and CL Chow and D Lau, APPLIED SURFACE SCIENCE, 599, 153818 (2022). (DOI: 10.1016/j.apsusc.2022.153818) (abstract)
Atomic-scale study of the mechanical properties of dual-phase fcc/bcc crystallites: influences of alloying elements and phase boundaries, Y Jiao and LC Xu and WJ Dan and YS Xu and WG Zhang, JOURNAL OF MATERIALS SCIENCE, 57, 11111-11131 (2022). (DOI: 10.1007/s10853-022-07307-4) (abstract)
Probing the Structural Details of Chitin Nanocrystal-Water Interfaces by Three-Dimensional Atomic Force Microscopy, A Yurtsever and PX Wang and F Priante and YM Jaques and K Miyata and MJ MacLachlan and AS Foster and T Fukuma, SMALL METHODS, 6, 2200320 (2022). (DOI: 10.1002/smtd.202200320) (abstract)
Water Weakening of Calcium Oxide, J Rimsza and A Ilgen, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9493-9501 (2022). (DOI: 10.1021/acs.jpcc.2c01343) (abstract)
Thermal Energy Transport in Graphene/Graphitic Carbon Nitride Film, JR Song and ZH Xu and XG Liang and XD He, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9482-9492 (2022). (DOI: 10.1021/acs.jpcc.2c01276) (abstract)
Development of a ReaxFF Force Field for Aqueous Phosphoenolpyruvate as a Novel Biomimetic Carbon Capture Absorbent, YH Huang and AS Wexler and KJ Bein and R Faller, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9284-9292 (2022). (DOI: 10.1021/acs.jpcc.2c01841) (abstract)
Improved Random Batch Ewald Method in Molecular Dynamics Simulations, JY Liang and ZL Xu and Y Zhao, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 3583-3593 (2022). (DOI: 10.1021/acs.jpca.2c01918) (abstract)
Dual phase patterning during a congruent grain boundary phase transition in elemental copper, L Frommeyer and T Brink and R Freitas and T Frolov and G Dehm and CH Liebscher, NATURE COMMUNICATIONS, 13, 3331 (2022). (DOI: 10.1038/s41467-022-30922-3) (abstract)
New Reactive Force Field for Simulations of MoS2 Crystallization, I Ponomarev and T Polcar and P Nicolini, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 9475-9481 (2022). (DOI: 10.1021/acs.jpcc.2c01075) (abstract)
Polarization-Dependent Selection Rules and Optical Spectrum Atlas of Twisted Bilayer Graphene Quantum Dots, YH Wang and GD Yu and M Roosner and MI Katsnelson and HQ Lin and SJ Yuan, PHYSICAL REVIEW X, 12, 021055 (2022). (DOI: 10.1103/PhysRevX.12.021055) (abstract)
Light-Controlled Reconfigurable Optical Synapse Based on Carbon Nanotubes/2D Perovskite Heterostructure for Image Recognition, YT Li and JZ Li and L Ren and K Xu and S Chen and L Han and H Liu and XL Guo and DL Yu and DH Li and L Ding and LM Peng and TL Ren, ACS APPLIED MATERIALS & INTERFACES, 14, 28221-28229 (2022). (DOI: 10.1021/acsami.2c05818) (abstract)
Superstretchable Elastomer from Cross-linked Ring Polymers, JL Wang and TC O'Connor and GS Grest and T Ge, PHYSICAL REVIEW LETTERS, 128, 237801 (2022). (DOI: 10.1103/PhysRevLett.128.237801) (abstract)
Toward a mechanistic understanding of cesium adsorption to todorokite: A molecular dynamics simulation study, H Kim and J Kim and SP Hyun and KD Kwon, JOURNAL OF HAZARDOUS MATERIALS, 436, 129250 (2022). (DOI: 10.1016/j.jhazmat.2022.129250) (abstract)
A Transfer Free Energy Based Implicit Solvent Model for Protein Simulations in Solvent Mixtures: Urea-Induced Denaturation as a Case Study, A Arsiccio and P Ganguly and JE Shea, JOURNAL OF PHYSICAL CHEMISTRY B (2022). (DOI: 10.1021/acs.jpcb.2c00889) (abstract)
Exploring silicon 001 small angle symmetric tilt grain boundaries: Structures, energies and stress fields, W Wan and CX Tang and WN Zou, APPLIED SURFACE SCIENCE, 599, 153828 (2022). (DOI: 10.1016/j.apsusc.2022.153828) (abstract)
Thermal analysis of hydration process in the vicinity of the Copper matrix using molecular dynamics simulation for application in thermal engineering, WH Cai and R Sabetvand and AM Abed and D Toghraie and M Hekmatifar and A Rahbari and G Yasin and AH Abdulkadhim and GF Smaisim, ENERGY REPORTS, 8, 7468-7475 (2022). (DOI: 10.1016/j.egyr.2022.05.254) (abstract)
Mechanical characterization of reinforced vertically-aligned carbon nanotube array synthesized by shock-induced partial phase transition: insight from molecular dynamics simulations, A Edalatmanesh and M Mahnama and F Feghhi and MM Mashhadi, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 235401 (2022). (DOI: 10.1088/1361-648X/ac5e77) (abstract)
Tuning the Molecular Structure and Transport Property of bmimTf2N Using Electric Field, T Wang and XY Liu and S Xue and H Liu and MG He, JOURNAL OF THERMAL SCIENCE, 31, 1076-1083 (2022). (DOI: 10.1007/s11630-022-1648-z) (abstract)
Critical Evaluation of Reactive Force Fields for Vibrational Spectra: Case Study of Crystalline Cellulose I beta, ZY Liu and PW Chung, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202100376 (2022). (DOI: 10.1002/prep.202100376) (abstract)
Systematic Builder for All-Atom Simulations of Plastically Bonded Explosives, CY Li and BW Hamilton and TT Shen and L Alzate and A Strachan, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202200003 (2022). (DOI: 10.1002/prep.202200003) (abstract)
Development of Aluminum Scandium Nitride Molecular Dynamics Force Fields with Scalable Multi-Objective Bayesian Optimization, JM Sestito and M Kempner and TAL Harris and E Zarkadoula and Y Wang, JOM, 74, 3487-3497 (2022). (DOI: 10.1007/s11837-022-05344-7) (abstract)
Accelerated Deep Learning Dynamics for Atomic Layer Deposition of Al(Me)(3) and Water on OH/Si(111), H Nakata and M Filatov and CH Choi, ACS APPLIED MATERIALS & INTERFACES, 14, 26116-26127 (2022). (DOI: 10.1021/acsami.2c01768) (abstract)
Volume of a dislocation network, M Boleininger and SL Dudarev and DR Mason and E Martinez, PHYSICAL REVIEW MATERIALS, 6, 063601 (2022). (DOI: 10.1103/PhysRevMaterials.6.063601) (abstract)
Room-temperature all-solid-state lithium metal batteries based on ultrathin polymeric electrolytes, JW Feng and JY Wang and Q Gu and W Thitisomboon and DH Yao and YH Deng and P Gao, JOURNAL OF MATERIALS CHEMISTRY A, 10, 13969-13977 (2022). (DOI: 10.1039/d2ta02023h) (abstract)
Accelerated Graphitization of PAN-Based Carbon Fibers: K+-Effected Graphitization via Laser Irradiation, ZH Zhang and LJ Song and LS Cheng and J Tan and WM Yang, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 10, 8086-8093 (2022). (DOI: 10.1021/acssuschemeng.2c02417) (abstract)
Effects of structural inhomogeneity on equilibration processes in Langevin dynamics, O Mozafar and C Denniston, PHYSICAL REVIEW E, 105, 064109 (2022). (DOI: 10.1103/PhysRevE.105.064109) (abstract)
Brownian motion with time-dependent friction and single-particle dynamics in liquids, KN Lad and MK Patel and A Pratap, PHYSICAL REVIEW E, 105, 064107 (2022). (DOI: 10.1103/PhysRevE.105.064107) (abstract)
On the higher-order pseudo-continuum characterization of discrete kinematic results from experimental measurement or discrete simulation, MS Khorrami and JR Mianroodi and B Svendsen, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 166, 104953 (2022). (DOI: 10.1016/j.jmps.2022.104953) (abstract)
Wetting behavior of sessile droplet affected by chemical heterogeneity size: A theoretical and simulative analysis with consideration of contact line width, YS Wen and YS Liu, CHEMICAL ENGINEERING SCIENCE, 258, 117776 (2022). (DOI: 10.1016/j.ces.2022.117776) (abstract)
Molecular dynamics simulations of oxygen diffusion in barium titanate doped with Mg and Ca, W Preis, JOURNAL OF SOLID STATE CHEMISTRY, 312, 123290 (2022). (DOI: 10.1016/j.jssc.2022.123290) (abstract)
Effect of Aliphatic Chain Length on the Stress-Strain Response of Semiaromatic Polyamide Crystals, QP Yang and WJ Li and ST Stober and AB Burns and M Gopinadhan and A Martini, MACROMOLECULES, 55, 5071-5079 (2022). (DOI: 10.1021/acs.macromol.2c00081) (abstract)
Evaluating and manipulating bonding strength at multilayer graphene- copper interface via plasma functionalization, ZL Dong and SY Zhao and YY Zhang and J Yang and DB Xiong, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 848, 143391 (2022). (DOI: 10.1016/j.msea.2022.143391) (abstract)
CO2-Induced Two-Dimensional Amorphous TiO2 and Its Excellent Film- Forming Properties, PFF Yan and YXX Han and Q Xu, CHEMNANOMAT, 8, e202200216 (2022). (DOI: 10.1002/cnma.202200216) (abstract)
A unified approach for calculating free energies of liquid and defective crystals based on thermodynamic integration, JP Luo and CY Zhou and QH Li and LJ Liu, JOURNAL OF CHEMICAL PHYSICS, 156, 214113 (2022). (DOI: 10.1063/5.0095638) (abstract)
Catalytic Growth of Ultralong Graphene Nanoribbons on Insulating Substrates, BS Lyu and JJ Chen and S Lou and C Li and L Qiu and WG Ouyang and JX Xie and I Mitchell and TY Wu and AL Deng and C Hu and XL Zhou and PY Shen and SQ Ma and ZH Wu and K Watanabe and T Taniguchi and XQ Wang and Q Liang and JF Jia and M Urbakh and O Hod and F Ding and SY Wang and ZW Shi, ADVANCED MATERIALS, 34, 2200956 (2022). (DOI: 10.1002/adma.202200956) (abstract)
Modified Poisson-Boltzmann theory for polyelectrolytes in monovalent salt solutions with finite-size ions, H Vahid and A Scacchi and X Yang and T Ala-Nissila and M Sammalkorpi, JOURNAL OF CHEMICAL PHYSICS, 156, 214906 (2022). (DOI: 10.1063/5.0092273) (abstract)
Formation of Liquid Film in Heterogeneous Condensation of Water Vapor: Effects of Solid-Fluid Interaction and Sulfuric Acid Component, SH Lyu and ZZ Tang and Q Song and Z Yang and YY Duan, LANGMUIR, 38, 7085-7097 (2022). (DOI: 10.1021/acs.langmuir.2c00949) (abstract)
Molecular Dynamics Simulation of Nanodroplets Impacting Stripe-Textured Surfaces, R Li and PZ Zhu and ZH Yin and YM Xu, LANGMUIR, 38, 7058-7066 (2022). (DOI: 10.1021/acs.langmuir.2c00770) (abstract)
Will Polycrystalline Platinum Tip Sliding on a Gold(111) Surface Produce Regular Stick-Slip Friction?, RG Xu and GN Zhang and Y Xiang and J Garcia and YS Leng, LANGMUIR, 38, 6808-6816 (2022). (DOI: 10.1021/acs.langmuir.1c03268) (abstract)
Deep machine learning potential for atomistic simulation of Fe-Si-O systems under Earth's outer core conditions, C Zhang and L Tang and Y Sun and KM Ho and RM Wentzcovitch and CZ Wang, PHYSICAL REVIEW MATERIALS, 6, 063802 (2022). (DOI: 10.1103/PhysRevMaterials.6.063802) (abstract)
Delamination of MoS2/SiO2 interfaces under nanoindentation, J Ke and PH Ying and Y Du and B Zou and HR Sun and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 15991-16002 (2022). (DOI: 10.1039/d2cp00074a) (abstract)
The resistive nature of decomposing interfaces of solid electrolytes with alkali metal electrodes, JF Wang and AA Panchal and GS Gautam and P Canepa, JOURNAL OF MATERIALS CHEMISTRY A, 10, 19732-19742 (2022). (DOI: 10.1039/d2ta02202h) (abstract)
Engineering of a kinetically driven phase of phenoxazine by surface crystallisation, M Kaltenegger and S Hofer and R Resel and O Werzer and H Riegler and J Simbrunner and C Winkler and Y Geerts and J Liu, CRYSTENGCOMM, 24, 4921-4931 (2022). (DOI: 10.1039/d2ce00479h) (abstract)
Tailoring the hardness of aluminum surface reinforced with graphene and C3N nanosheets, M Roshan and AR Akbarzadeh and S Sadeghzadeh and A Maleki, DIAMOND AND RELATED MATERIALS, 127, 109139 (2022). (DOI: 10.1016/j.diamond.2022.109139) (abstract)
Mechanical stability of fluorinated-methane clathrate hydrates, P Wang and J Wang and K Xu and YW Lin and Q Shi and T Li and YQ Fu and ZS Zhang and JY Wu, JOURNAL OF MOLECULAR LIQUIDS, 360, 119553 (2022). (DOI: 10.1016/j.molliq.2022.119553) (abstract)
Atomistic Mechanisms of Binary Alloy Surface Segregation from Nanoseconds to Seconds Using Accelerated Dynamics, RB Garza and J Lee and MH Nguyen and A Garmon and D Perez and M Li and JC Yang and G Henkelman and WA Saidi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00303) (abstract)
Temperature-induced electride transition in dense lithium, Y Wang and JJ Wang and A Hermann and SN Pan and JY Shi and HT Wang and DY Xing and J Sun, PHYSICAL REVIEW B, 105, 214101 (2022). (DOI: 10.1103/PhysRevB.105.214101) (abstract)
When mechanisms of coalescence and sintering at the nanoscale fundamentally differ: Molecular dynamics study, VM Samsonov and IV Talyzin and VV Puytov and SA Vasilyev and AA Romanov and MI Alymov, JOURNAL OF CHEMICAL PHYSICS, 156, 214302 (2022). (DOI: 10.1063/5.0075748) (abstract)
Understanding of glass-forming ability of Zr-Cu alloys from the perspective of vibrational entropy of crystalline phases, H Kang and J Wang and YH Zhang and ZJ Li and SD Feng and JT Huo and LM Wang, JOURNAL OF APPLIED PHYSICS, 131, 215103 (2022). (DOI: 10.1063/5.0093785) (abstract)
Multiscale simulation of temperature- and pressure-dependent nonlinear dynamics of PMMA/CNT composite plates, JF Wang and SQ Shi and YZ Liu and JP Yang and LH Tam, NONLINEAR DYNAMICS, 109, 1517-1550 (2022). (DOI: 10.1007/s11071-022-07511-6) (abstract)
Molecular dynamics study on evaporation of high-salinity wastewater droplet, LX Zhan and H Chen and H Zhou and QY Feng and LY Gu and LJ Yang and ZK Sun, APPLIED THERMAL ENGINEERING, 213, 118752 (2022). (DOI: 10.1016/j.applthermaleng.2022.118752) (abstract)
Buckling of functionally graded hydrogen-functionalized graphene reinforced beams based on machine learning-assisted micromechanics models, J Yang and SY Zhao and YY Zhang and YH Zhang and W Zhang and S Kitipornchai, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 96, 104675 (2022). (DOI: 10.1016/j.euromechsol.2022.104675) (abstract)
Effects of vapor-liquid phase transitions on sound-wave propagation: A molecular dynamics study, Y Asano and H Watanabe and H Noguchi, PHYSICAL REVIEW FLUIDS, 7, 064302 (2022). (DOI: 10.1103/PhysRevFluids.7.064302) (abstract)
Effect of Ion Pair on Contact Angle for Phosphonium Ionic Liquids, T Liu and MH Rahman and PL Menezes and A Martini, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 4354-4363 (2022). (DOI: 10.1021/acs.jpcb.2c01989) (abstract)
Influences of iron and iron oxides on ultra-thin carbon-based tribofilm lubrication, TD Ta and AK Tieu and BH Tran, TRIBOLOGY INTERNATIONAL, 173, 107665 (2022). (DOI: 10.1016/j.triboint.2022.107665) (abstract)
Studying the effects of carbon nanotube contents on stretch-induced crystallization behavior of polyethylene/carbon nanotube nanocomposites using molecular dynamics simulations, J Yang and ZF Liu and ZP Zhou and YQ Ming and SM Li and TF Hao and YJ Nie, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 16021-16030 (2022). (DOI: 10.1039/d2cp01522f) (abstract)
Gas Adsorption and Diffusion Behaviors in Interfacial Systems Composed of a Polymer of Intrinsic Microporosity and Amorphous Silica: A Molecular Simulation Study, Y Yoshimoto and Y Tomita and K Sato and S Higashi and M Yamato and S Takagi and H Kawakami and I Kinefuchi, LANGMUIR, 38, 7567-7579 (2022). (DOI: 10.1021/acs.langmuir.2c00661) (abstract)
Stretchable Thermal Interface Materials by Tailoring the Chain Relaxation at the Filler/Polymer Interface, WB Ye and ZQ Ye and T Liang and XL Zeng and ZB Wen and LL Ren and R Sun and XL Zeng, ACS APPLIED POLYMER MATERIALS (2022). (DOI: 10.1021/acsapm.1c01871) (abstract)
Interaction between migrating (10 <(1)over bar > 2) twin boundary and extended < a > dislocations inside twin in pure Mg, Y Yue and J Nie, SCRIPTA MATERIALIA, 218, 114842 (2022). (DOI: 10.1016/j.scriptamat.2022.114842) (abstract)
Electrically Suppressed Outflow of Confined Liquid in Hydrophobic Nanopores, Y Gao and MT Yin and HZ Zhang and BX Xu, ACS NANO, 16, 9420-9427 (2022). (DOI: 10.1021/acsnano.2c02240) (abstract)
Tuning the interfacial friction force and thermal conductance by altering phonon properties at contact interface, Y Dong and YS Ding and ZY Rui and FM Lian and WB Hui and J Wu and ZG Wu and PX Yan, NANOTECHNOLOGY, 33, 235401 (2022). (DOI: 10.1088/1361-6528/ac56ba) (abstract)
Predicting stress-strain behavior of carbon nanotubes using neural networks, V Kosmerl and I Stajduhar and M Canadija, NEURAL COMPUTING & APPLICATIONS, 34, 17821-17836 (2022). (DOI: 10.1007/s00521-022-07430-y) (abstract)
Catalyst and substrate-free synthesis of graphene nanosheets by unzipping C-60 fullerene clusters using a pulse current method, SS Kim and HW Kim and A Mirzaei and W Oum and H Ham and YJ Kwon and S Mosleh- Shirazi and KY Shin and DJ Yu and SW Kang and EB Kim, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 149, 106831 (2022). (DOI: 10.1016/j.mssp.2022.106831) (abstract)
Molecular dynamics simulations of microstructural evolution of irradiated (U,Pu)O-2 studied via simulated XRD patterns, L Van Brutzel and P Fossati and A Chartier, JOURNAL OF NUCLEAR MATERIALS, 567, 153834 (2022). (DOI: 10.1016/j.jnucmat.2022.153834) (abstract)
Evaluation of hydrogen storage ability of hydroquinone clathrates using molecular simulations, T Mendez-Morales and H Montes-Campos and M Perez-Rodriguez and MM Pineiro, JOURNAL OF MOLECULAR LIQUIDS, 360, 119487 (2022). (DOI: 10.1016/j.molliq.2022.119487) (abstract)
Interlayer shear coupling in bilayer graphene, JL Liu and CH Zhu and ZL Zhang and QC Ren and XW Zhang and Y Zhang and YH Jin and W Qiu and HT Wang and JH Zhao and P Zhao, NPJ 2D MATERIALS AND APPLICATIONS, 6, 38 (2022). (DOI: 10.1038/s41699-022-00314-8) (abstract)
Non-Isothermal Dissolutive Wetting of Al-Ni and Cu-Ni Alloy Nanodroplets on a Cu(100) Substrate, SY Wang and ZJ Wang and SL Wang and YR Yang and CL Huang and XD Wang, JOURNAL OF THERMAL SCIENCE, 31, 1135-1144 (2022). (DOI: 10.1007/s11630-022-1624-7) (abstract)
Sr-Doped Superionic Hydrogen Glass: Synthesis and Properties of SrH22, DV Semenok and WH Chen and XL Huang and D Zhou and IA Kruglov and AB Mazitov and M Galasso and C Tantardini and X Gonze and AG Kvashnin and AR Oganov and T Cui, ADVANCED MATERIALS, 34, 2200924 (2022). (DOI: 10.1002/adma.202200924) (abstract)
Exploring dielectric spectra of polymer through molecular dynamics simulations, XD Yang and W Chen and Y Ren and LY Chu, MOLECULAR SIMULATION, 48, 935-943 (2022). (DOI: 10.1080/08927022.2022.2083122) (abstract)
Slip-Line-Guided Growth of Graphene, YLZ Li and HY Liu and ZH Chang and HX Li and SX Wang and L Lin and HL Peng and YJ Wei and LZ Sun and ZF Liu, ADVANCED MATERIALS, 34, 2201188 (2022). (DOI: 10.1002/adma.202201188) (abstract)
Diffusion behavior of gas molecules in the one-dimensional channel of AlPO4-5 molecular sieves, ZH Huang and LY Huang and WK Chen and J Jing and XF Liang and LS Zhang and YZ Tang and ZM Liu and Y He and HF Li, MICROPOROUS AND MESOPOROUS MATERIALS, 340, 112024 (2022). (DOI: 10.1016/j.micromeso.2022.112024) (abstract)
Rational design of mixed-matrix metal-organic framework membranes for molecular separations, SJ Datta and A Mayoral and NMS Bettahalli and PM Bhatt and M Karunakaran and ID Carja and D Fan and PGM Mileo and R Semino and G Maurin and O Terasaki and M Eddaoudi, SCIENCE, 376, 1080-+ (2022). (DOI: 10.1126/science.abe0192) (abstract)
Microstructure evolution in high-pressure phase transformations of CrFeNi and CoCrFeMnNi alloys, CC Wang and JH Chen and JW Yeh and SJ Lin and SY Chang and YC Lo and CC Yen and KH Lin and CM Tseng and TN Lam and SA Chen and CS Wu and CK Chang and BH Lin and MT Tang and HS Sheu and SW Chen and EW Huang, JOURNAL OF ALLOYS AND COMPOUNDS, 918, 165383 (2022). (DOI: 10.1016/j.jallcom.2022.165383) (abstract)
Machine Learning Force Field Aided Cluster Expansion Approach to Configurationally Disordered Materials: Critical Assessment of Training Set Selection and Size Convergence, JZ Xie and XY Zhou and D Luan and H Jiang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.2c00017) (abstract)
Effect of crystallographic orientations on shock-induced plasticity for CoCrFeMnNi high-entropy alloy, BB Liu and ZY Jian and L Guo and XF Li and K Wang and HQ Deng and WY Hu and SF Xiao and DW Yuan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 226, 107373 (2022). (DOI: 10.1016/j.ijmecsci.2022.107373) (abstract)
Molecular Simulations Probing the Adsorption and Diffusion of Ammonia, Nitrogen, Hydrogen, and Their Mixtures in Bulk MFI Zeolite and MFI Nanosheets at High Temperature and Pressure, R Patel and J Castro and M Tsapatsis and JI Siepmann, JOURNAL OF CHEMICAL AND ENGINEERING DATA (2022). (DOI: 10.1021/acs.jced.2c00086) (abstract)
Why are physical sputtering yields similar for incident ions with different masses?-physical sputtering yields of the Lennard-Jones system, NA Mauchamp and S Hamaguchi, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 225209 (2022). (DOI: 10.1088/1361-6463/ac57dc) (abstract)
Nanoindentation of a nickel surface with twin boundaries using molecular dynamics simulations, Q Zhang and BR Zhou and YM Wang and ZF Zhang and ZW Zang and ZQ Lv, MATERIALS SCIENCE AND TECHNOLOGY, 38, 1218-1229 (2022). (DOI: 10.1080/02670836.2022.2075103) (abstract)
Coupled CFD-DEM modeling to predict how EPS affects bacterial biofilm deformation, recovery and detachment under flow conditions, YQ Xia and PG Jayathilake and BW Li and P Zuliani and D Deehan and J Longyear and P Stoodley and JJ Chen, BIOTECHNOLOGY AND BIOENGINEERING, 119, 2551-2563 (2022). (DOI: 10.1002/bit.28146) (abstract)
Insights into the thermal stability and conversion of carbon-based materials by using ReaxFF reactive force field: Recent advances and future directions, S AlAreeqi and D Bahamon and K Polychronopoulou and LF Vega, CARBON, 196, 840-866 (2022). (DOI: 10.1016/j.carbon.2022.05.035) (abstract)
Vorotis: Software for Voronoi tessellation analysis using the polyhedron code, K Nishio, COMPUTER PHYSICS COMMUNICATIONS, 278, 108418 (2022). (DOI: 10.1016/j.cpc.2022.108418) (abstract)
Composition dependence in glass-forming ability of Cu-Ag binary alloys, B Wu and L Kong and J Li, ACTA MATERIALIA, 235, 118059 (2022). (DOI: 10.1016/j.actamat.2022.118059) (abstract)
Mechanical properties are affected by coalescence mechanisms during sintering of metal powders: Case study of Al-Cu nanoparticles by molecular dynamics simulation, A Abedini and A Montazeri and A Malti and A Kardani, POWDER TECHNOLOGY, 405, 117567 (2022). (DOI: 10.1016/j.powtec.2022.117567) (abstract)
Dislocation-Induced Energy Dissipation in a Tunable Trilayer Graphene Resonator, L Yang and YF Huang and KH Liu and ZJ Wu and Q Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 10449-10458 (2022). (DOI: 10.1021/acs.jpcc.2c01878) (abstract)
Revelation of transport properties of ultra-thin ionomer films in catalyst layer of polymer electrolyte membrane fuel cells using molecular dynamics, JH Lee and HS Kang and SD Yim and YJ Sohn and SG Lee, APPLIED SURFACE SCIENCE, 598, 153815 (2022). (DOI: 10.1016/j.apsusc.2022.153815) (abstract)
Effect of expanded graphite on the thermal conductivity of sodium sulfate decahydrate (Na2SO4 center dot 10H(2)O) phase change composites, J Hirschey and M Goswami and DO Akamo and N Kumar and YZ Li and TJ LaClair and KR Gluesenkamp and S Graham, JOURNAL OF ENERGY STORAGE, 52, 104949 (2022). (DOI: 10.1016/j.est.2022.104949) (abstract)
Toward Recyclable Polymers: Ring-Opening Polymerization Enthalpy from First-Principles, H Tran and A Toland and K Stellmach and MK Paul and W Gutekunst and R Ramprasad, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 4778-4785 (2022). (DOI: 10.1021/acs.jpclett.2c00995) (abstract)
Modeling Speedup in Multi-OS Environments, BR Tauro and CH Liu and KC Hale, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 33, 1436-1450 (2022). (DOI: 10.1109/TPDS.2021.3114984) (abstract)
Development of 2NN MEAM potential for Fe-Al and atomistic investigation of surface and interface properties of the inhibition layer in galvanized Fe, KF Chen and S Mun and M Baskes and M Horstemeyer and B Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 045001 (2022). (DOI: 10.1088/1361-651X/ac57a4) (abstract)
Heats of formation and stress-strain relationship of Fe-Cr solid solutions from a constructed Fe-Cr potential, DK Peng and YC Jiang and HR Gong and CP Liang, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 225702 (2022). (DOI: 10.1088/1361-648X/ac5312) (abstract)
Evaluating the applicability of classical and neural network interatomic potentials for modeling body centered cubic polymorph of magnesium, JF Troncoso and V Turlo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 045009 (2022). (DOI: 10.1088/1361-651X/ac5ebc) (abstract)
Molecular dynamics simulation study on crystal anisotropy of single crystal Mg nano-scratch, YX Sun and JH Liu and JY Li and LG Dong and WH Zhao, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 484 (2022). (DOI: 10.1007/s00339-022-05581-2) (abstract)
Normalizing flows for atomic solids, P Wirnsberger and G Papamakarios and B Ibarz and S Racaniere and AJ Ballard and A Pritzel and C Blundell, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 3, 025009 (2022). (DOI: 10.1088/2632-2153/ac6b16) (abstract)
Effect of cryogenic nano-cutting on surface integrity of the single crystal gamma-TiAl alloy via atomic simulation, CL Lei and RC Feng and ZH Shao and HY Li and H Cao, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 491 (2022). (DOI: 10.1007/s00339-022-05640-8) (abstract)
Development of the new interatomic potentials for the wurtzite phase of ZnO, XW Wang and XW Sun and T Song and JH Tian and ZJ Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 482 (2022). (DOI: 10.1007/s00339-022-05572-3) (abstract)
Advances in Molecular Modeling of Ion-Protein Interaction Systems Towards Accurate Electrostatics: Methods and Applications, LL Shen, JOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY, 21, 473-483 (2022). (DOI: 10.1142/S2737416521420072) (abstract)
Unraveling the effects of interface orientation and crystallography on the deformation mechanisms of accumulative roll-bonded Cu-Nb- multilayered nanocomposites using molecular dynamics, A Thyagatur and LT Mushongera, JOURNAL OF MOLECULAR MODELING, 28, 166 (2022). (DOI: 10.1007/s00894-022-05155-2) (abstract)
The loading speed facilitating stress relaxation behaviors of surface- modified silicon: a molecular dynamics study, J Chen and L Fang and HQ Chen and K Sun and S Dang and J Han, JOURNAL OF MOLECULAR MODELING, 28, 160 (2022). (DOI: 10.1007/s00894-022-05136-5) (abstract)
Spatiotemporal insights into the femtosecond laser homogeneous and heterogeneous melting aluminum by atomistic-continuum modeling, Y Meng and PF Ji and L Jiang and G Lin and JW Guo, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 520 (2022). (DOI: 10.1007/s00339-022-05610-0) (abstract)
Aggregation behavior of partially contacted graphene sheets in six- carbon alkanes: all-atom molecular dynamics simulation, SH Chen and QJ Li and D He and YL Liu and L Wang and MS Wang, JOURNAL OF MOLECULAR MODELING, 28, 169 (2022). (DOI: 10.1007/s00894-022-05164-1) (abstract)
Study on deprotonation from radiation-induced ionized acrylate polymers including acid-generation promoters for improving chemically amplified resists, K Okamoto and A Konda and Y Ishimaru and T Kozawa and Y Nakagawa and M Nishimura, JAPANESE JOURNAL OF APPLIED PHYSICS, 61, 066505 (2022). (DOI: 10.35848/1347-4065/ac67ba) (abstract)
Investigation on the mechanical properties of nanocrystalline Ni-W alloy with segregated GBAZ, G Li and RP Wang and FT Li and DS Zhu and F Zhang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 525 (2022). (DOI: 10.1007/s00339-022-05656-0) (abstract)
Unfolding the structural stability of nanoalloys via symmetry- constrained genetic algorithm and neural network potential, S Han and G Barcaro and A Fortunelli and S Lysgaard and T Vegge and HA Hansen, NPJ COMPUTATIONAL MATERIALS, 8, 121 (2022). (DOI: 10.1038/s41524-022-00807-6) (abstract)
Grain Size Effects on Mechanical Properties of Nanocrystalline Cu6Sn5 Investigated Using Molecular Dynamics Simulation, W Huang and KL Pan and B Wang and YB Gong, MATERIALS, 15, 3889 (2022). (DOI: 10.3390/ma15113889) (abstract)
Thermodynamic Formation Properties of Point Defects in Germanium Crystal, JP Luo and CY Zhou and QH Li and LJ Liu, MATERIALS, 15, 4026 (2022). (DOI: 10.3390/ma15114026) (abstract)
Molecular Dynamics Investigation of Spreading Performance of Physiological Saline on Surface, JH Pan and X Wang, MATERIALS, 15, 3925 (2022). (DOI: 10.3390/ma15113925) (abstract)
Phonon thermal transport in copper: The effect of size, crystal orientation, and grain boundaries, S Saether and MF Erichsen and SB Xiao and ZL Zhang and A Lervik and JY He, AIP ADVANCES, 12, 065301 (2022). (DOI: 10.1063/5.0094170) (abstract)
Mechanical Behaviors in Janus Transition-Metal Dichalcogenides: A Molecular Dynamics Simulation, F Yang and J Shang and LZ Kou and C Li and ZC Deng, NANOMATERIALS, 12, 1910 (2022). (DOI: 10.3390/nano12111910) (abstract)
Evolution of Preset Void and Damage Characteristics in Aluminum during Shock Compression and Release, YT Wan and JL Shao and GZ Yu and EF Guo and H Shu and XG Huang, NANOMATERIALS, 12, 1853 (2022). (DOI: 10.3390/nano12111853) (abstract)
Atomistic Simulations of the Permeability and Dynamic Transportation Characteristics of Diamond Nanochannels, BQ Li and B Dong and TX Shi and HF Zhan and YQ Zhang, NANOMATERIALS, 12, 1785 (2022). (DOI: 10.3390/nano12111785) (abstract)
Agglomeration Regimes of Particles under a Linear Laminar Flow: A Numerical Study, YZ Qian and SP Usher and PJ Scales and AD Stickland and A Alexiadis, MATHEMATICS, 10, 1931 (2022). (DOI: 10.3390/math10111931) (abstract)
Energy Deposition around Swift Carbon-Ion Tracks in Liquid Water, P de Vera and S Taioli and PE Trevisanutto and M Dapor and I Abril and S Simonucci and R Garcia-Molina, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 6121 (2022). (DOI: 10.3390/ijms23116121) (abstract)
Methodologyfor Molecular Dynamics Simulation of Plastic Deformation of a Nickel/Graphene Composite, KA Krylova and LR Safina and SA Shcherbinin and JA Baimova, MATERIALS, 15, 4038 (2022). (DOI: 10.3390/ma15114038) (abstract)
Indenter Size Effect on Stress Relaxation Behaviors of Surface-modified Silicon: A Molecular Dynamics Study, J Chen and L Fang and HQ Chen and K Sun and J Han, JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, 37, 370-377 (2022). (DOI: 10.1007/s11595-022-2541-z) (abstract)
Understanding the Anisotropic Mechanical Behavior of Single-Crystalline Alpha Quartz From the Insight of Molecular Dynamics, F Molaei, JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 127, e2021JB023681 (2022). (DOI: 10.1029/2021JB023681) (abstract)
EAPOTc: An integrated empirical interatomic potential optimization platform for compound solids, B Yao and Z Liu and R Zhang, COMPUTATIONAL MATERIALS SCIENCE, 211, 111551 (2022). (DOI: 10.1016/j.commatsci.2022.111551) (abstract)
Nanotwin-induced ductile mechanism in thermoelectric semiconductor PbTe, M Huang and PC Zhai and GD Li and Q An and GD Li and WJ Li and QJ Zhang and WA Goddard, MATTER, 5 (2022). (DOI: 10.1016/j.matt.2022.03.010) (abstract)
A dual non-covalent bonding constructed continuous interfacial structure for reducing interfacial thermal resistance, B Wu and Y Li and W Chen and BY Ding and P Chen and R Xia and JS Qian, JOURNAL OF MATERIALS CHEMISTRY A, 10, 13858-13867 (2022). (DOI: 10.1039/d2ta02651a) (abstract)
Fluid Behavior in Clay-Hosted Nanopores with Varying Salinity: Insights into Molecular Dynamics, H Xiong and D Devegowda, SPE JOURNAL, 27, 1396-1410 (2022). (DOI: 10.2118/209212-PA) (abstract)
Probing the Mechanical Properties of Porous Nanoshells by Nanoindentation, FJ Valencia and V Aurora and M Ramirez and CJ Ruestes and A Prada and A Varas and J Rogan, NANOMATERIALS, 12, 2000 (2022). (DOI: 10.3390/nano12122000) (abstract)
Mesoscale Modeling of Agglomeration of Molecular Bottlebrushes: Focus on Conformations and Clustering Criteria, SD Tu and CK Choudhury and M Giltner and I Luzinov and O Kuksenok, POLYMERS, 14, 2339 (2022). (DOI: 10.3390/polym14122339) (abstract)
Effect of the Interface on the Compressibility of Substances with Spherical Nano-Inhomogeneities on the Example of Al/C-60, V Reshetniak and O Reshetniak and A Aborkin and V Nederkin and A Filippov, NANOMATERIALS, 12, 2045 (2022). (DOI: 10.3390/nano12122045) (abstract)
Atomistic Insights into the Phase Transformation of Single-Crystal Silicon during Nanoindentation, YJ Chung and GH Lee and HG Beom, NANOMATERIALS, 12, 2071 (2022). (DOI: 10.3390/nano12122071) (abstract)
Structure and Dynamics of Adsorbed Dopamine on Solvated Carbon Nanotubes and in a CNT Groove, QZ Jia and BJ Venton and KH DuBay, MOLECULES, 27, 3768 (2022). (DOI: 10.3390/molecules27123768) (abstract)
Faceting and Twin-Twin Interactions in {1121} and {1122} Twins in Titanium, C Barrett and J Martinez and M Nitol, METALS, 12, 895 (2022). (DOI: 10.3390/met12060895) (abstract)
Effects of Tearing Conditions on the Crack Propagation in a Monolayer Graphene Sheet, J Shi and WH Yu and CW Hu and HY Duan and JX Ji and YY Kang and K Cai, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 6471 (2022). (DOI: 10.3390/ijms23126471) (abstract)
Voronoi cell analysis: The shapes of particle systems, EA Lazar and JY Lu and CH Rycroft, AMERICAN JOURNAL OF PHYSICS, 90, 469-480 (2022). (DOI: 10.1119/5.0087591) (abstract)
Coupled surface-volume pyrolysis effects of carbon-phenolic resin composites under hyperthermal non-equilibrium flows, ZL Cui and ZF Ye and J Zhao and XC Sun and GC Yao and DS Wen, PHYSICS OF FLUIDS, 34, 062117 (2022). (DOI: 10.1063/5.0098325) (abstract)
Chaotic dynamics of small-sized charged Yukawa dust clusters, P Deshwal and M Yadav and C Prasad and S Sridev and Y Ahuja and S Maity and A Das, CHAOS, 32, 063136 (2022). (DOI: 10.1063/5.0086392) (abstract)
Positional information as a universal predictor of freezing, T Das and T Tlusty, EPL, 138, 57001 (2022). (DOI: 10.1209/0295-5075/ac32f5) (abstract)
Mechanical Performance and Deformation Behavior of CoCrNi Medium- Entropy Alloy at the Atomic Scale, ZF Liu and N Tian and YG Tong and YL Hu and DY Deng and MJ Zhang and ZH Cai and J Liu, CRYSTALS, 12, 753 (2022). (DOI: 10.3390/cryst12060753) (abstract)
Molecular dynamics study of microscopic deformation mechanism and tensile properties in AlxCoCrFeNi amorphous high-entropy alloys, J Jiang and WF Sun and N Luo, MATERIALS TODAY COMMUNICATIONS, 31, 103861 (2022). (DOI: 10.1016/j.mtcomm.2022.103861) (abstract)
Modeling cell biological features of meiotic chromosome pairing to study interlock resolution, EJ Navarro and WF Marshall and JC Fung, PLOS COMPUTATIONAL BIOLOGY, 18, e1010252 (2022). (DOI: 10.1371/journal.pcbi.1010252) (abstract)
An Atomistic Simulation of Special Tilt Boundaries in alpha-Ti: Structure, Energy, Point Defects, and Grain-Boundary Self-Diffusion, MG Urazaliev and ME Stupak and VV Popov, PHYSICS OF METALS AND METALLOGRAPHY, 123, 576-582 (2022). (DOI: 10.1134/S0031918X2206014X) (abstract)
Analysis of fatigue crack propagation mechanism of Ni3Al under supergravity at atomic size, L Ma and P Fei and CS Li and WY Hu, AIP ADVANCES, 12, 065223 (2022). (DOI: 10.1063/5.0090428) (abstract)
Computational study on the mechanical properties of lotus-type nanoporous magnesium under uniaxial tension and compression, WJ Zhu and CY Wang and W Li and XT Ma, MATERIALS EXPRESS, 12, 839-847 (2022). (DOI: 10.1166/mex.2022.2205) (abstract)
A new approach to modelling closed cell nanofoams and analysis of their mechanical properties, YO Yildiz, MATERIALS TODAY COMMUNICATIONS, 31, 103823 (2022). (DOI: 10.1016/j.mtcomm.2022.103823) (abstract)
Thermal conduction and rectification phenomena in nanoporous silicon membranes, KR Hahn and C Melis and L Colombo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 13625-13632 (2022). (DOI: 10.1039/d2cp00775d) (abstract)
Small-scale deformation behaviour of the AlCoCrFeNi2.1 eutectic high entropy alloy, SK Singh and G Kumar and PN Babu and S Pal and S Vashistha and MS Azam and S Dixit, PHILOSOPHICAL MAGAZINE, 102, 1708-1724 (2022). (DOI: 10.1080/14786435.2022.2080293) (abstract)
Machine learning for metallurgy IV: A neural network potential for Al- Cu-Mg and Al-Cu-Mg-Zn, D Marchand and WA Curtin, PHYSICAL REVIEW MATERIALS, 6, 053803 (2022). (DOI: 10.1103/PhysRevMaterials.6.053803) (abstract)
Disconnection-mediated motion of < 110 > tilt grain boundaries in alpha-Fe, N Kvashin and N Anento and A Serra, PHYSICAL REVIEW MATERIALS, 6, 053607 (2022). (DOI: 10.1103/PhysRevMaterials.6.053607) (abstract)
Predicting plasticity of amorphous solids from instantaneous normal modes, I Kriuchevskyi and TW Sirk and A Zaccone, PHYSICAL REVIEW E, 105, 055004 (2022). (DOI: 10.1103/PhysRevE.105.055004) (abstract)
Decipher the ultra-high strengthening and toughening efficiency of GNS- MgO/Mg layered composite with in-situ enhanced interface, YY Xiang and XJ Wang and HL Shi and XS Hu and C Xu and Q Zhang, CARBON, 196, 783-794 (2022). (DOI: 10.1016/j.carbon.2022.04.063) (abstract)
Application of atomic simulation for studying hydrogen embrittlement phenomena and mechanism in iron-based alloys, LS Dong and SZ Wang and GL Wu and JH Gao and XY Zhou and HH Wu and XP Mao, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 20288-20309 (2022). (DOI: 10.1016/j.ijhydene.2022.04.119) (abstract)
Atomistic insights on the deformation mechanisms of Co-x(CrNi)(100-x) multicomponent alloys: The effect of Co content, N Zhang and KF Gan and ZM Li, COMPUTATIONAL MATERIALS SCIENCE, 211, 111559 (2022). (DOI: 10.1016/j.commatsci.2022.111559) (abstract)
Thermal behavior of Bi-Ni core-shell nanoparticles with different Ni shell thicknesses: A molecular dynamics study, YJ Wang and FZ Wang and ZY Qi and YP Wang and WB Yu, COMPUTATIONAL MATERIALS SCIENCE, 211, 111557 (2022). (DOI: 10.1016/j.commatsci.2022.111557) (abstract)
Effect of Symmetric Tilt and Twist Grain Boundaries on the Void Nucleation, Growth and Spall in polycrystalline Al : Multiscale modelling, S Madhavan and H Hemani and PV Lakshminarayana and VR Ikkurthi and M Warrier, COMPUTATIONAL MATERIALS SCIENCE, 211, 111543 (2022). (DOI: 10.1016/j.commatsci.2022.111543) (abstract)
Atomistic study of coreshell and functionally graded nanospheres under compressive loading, P Malakar and MA Anan and M Islam and MSH Thakur and S Mojumder, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 226, 107367 (2022). (DOI: 10.1016/j.ijmecsci.2022.107367) (abstract)
Influence of surface roughness on methane flow in shale kerogen nano- slits, PY Huang and LM Shen and F Maggi and ZW Chen and ZJ Pan, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 103, 104650 (2022). (DOI: 10.1016/j.jngse.2022.104650) (abstract)
Extending ab initio simulations for the ion-ion structure factor of warm dense aluminum to the hydrodynamic limit using neural network potentials, M Schorner and HR Ruter and M French and R Redmer, PHYSICAL REVIEW B, 105, 174310 (2022). (DOI: 10.1103/PhysRevB.105.174310) (abstract)
Gel polymer dominated ion charging mechanisms within graphene nanochannels, HC Yang and JY Yang and CW Li and ZS Huang and A Bendavid and JH Yan and KF Cen and ZJ Han and Z Bo, JOURNAL OF POWER SOURCES, 541, 231684 (2022). (DOI: 10.1016/j.jpowsour.2022.231684) (abstract)
Imaging the facet surface strain state of supported multi-faceted Pt nanoparticles during reaction, M Dupraz and N Li and JM Carnis and LF Wu and S Labat and C Chatelier and R van de Poll and JP Hofmann and E Almog and SJ Leake and Y Watier and S Lazarev and F Westermeier and M Sprung and EJM Hensen and O Thomas and E Rabkin and MI Richard, NATURE COMMUNICATIONS, 13, 3003 (2022). (DOI: 10.1038/s41467-022-30592-1) (abstract)
Thermal transport of monolayer amorphous carbon and boron nitride, YT Zhang and YP Wang and YY Zhang and SX Du and ST Pantelides, APPLIED PHYSICS LETTERS, 120, 222201 (2022). (DOI: 10.1063/5.0089967) (abstract)
Breakdown of Archard law due to transition of wear mechanism from plasticity to fracture, JQ Hu and HX Song and S Sandfeld and XM Liu and YG Wei, TRIBOLOGY INTERNATIONAL, 173, 107660 (2022). (DOI: 10.1016/j.triboint.2022.107660) (abstract)
Polarisation of water under thermal fields: the effect of the molecular dipole and quadrupole moments, A Chapman and F Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 14924-14936 (2022). (DOI: 10.1039/d2cp00756h) (abstract)
Torsional fracture of carbon nanotube bundles: a reactive molecular dynamics study, ML Pereira and TD Oliveira and FF Monteiro and WF Da Cunha and PHD Neto and LA Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 15068-15074 (2022). (DOI: 10.1039/d2cp01589g) (abstract)
The microchannel type effects on water-Fe3O4 nanofluid atomic behavior: Molecular dynamics approach, XF Hu and AH Derakhshanfard and N Patra and I Khalid and AT Jalil and MJC Opulencia and RB Dehkordi and D Toghraie and M Hekmatifar and R Sabetvand, JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS, 135, 104396 (2022). (DOI: 10.1016/j.jtice.2022.104396) (abstract)
Effects of wettability and heat flux on water nanofilm phase change over copper plate, YZ Tang and LF Wu and J Xue and HF Li and JS Gao and Y He and LX Ma, APPLIED THERMAL ENGINEERING, 213, 118638 (2022). (DOI: 10.1016/j.applthermaleng.2022.118638) (abstract)
Molecular-Level Insights into Unique Behavior of Water Molecules Confined in the Heterojunction between One- and Two-Dimensional Nanochannels, F Fang and S Fu and J Lin and J Zhu and ZY Dai and GB Zhou and Z Yang, LANGMUIR, 38, 7300-7311 (2022). (DOI: 10.1021/acs.langmuir.2c00825) (abstract)
Nanoscale insights into the damage tolerance of Cantor alloys at cryogenic temperatures, WM Ji and MS Wu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 226, 107406 (2022). (DOI: 10.1016/j.ijmecsci.2022.107406) (abstract)
Mechanical properties and ?/?? interfacial misfit network evolution: A study towards the creep behavior of Ni-based single crystal superalloys, AR Khoei and M Youzi and GT Eshlaghi, MECHANICS OF MATERIALS, 171, 104368 (2022). (DOI: 10.1016/j.mechmat.2022.104368) (abstract)
Molecular dynamics investigation of xenon, uranium, and oxygen diffusion in UO2 nuclear fuel, SM Zamzamian and A Zolfaghari and Z Kowsar, COMPUTATIONAL MATERIALS SCIENCE, 211, 111553 (2022). (DOI: 10.1016/j.commatsci.2022.111553) (abstract)
Effects of Interfacial Solvation Structures on the Morphological Stability of Potassium Metal Anodes Revealed by Operando Diagnosis, BY Ma and P Sittisomwong and JY Ma and P Bai, ACS APPLIED ENERGY MATERIALS, 5, 7124-7133 (2022). (DOI: 10.1021/acsaem.2c00716) (abstract)
Thermal conductance of the water-gold interface: The impact of the treatment of surface polarization in non-equilibrium molecular simulations, JD Olarte-Plata and F Bresme, JOURNAL OF CHEMICAL PHYSICS, 156, 204701 (2022). (DOI: 10.1063/5.0090983) (abstract)
Machine learning accelerated random structure searching: Application to yttrium superhydrides, JB Charraud and G Geneste and M Torrent and JB Maillet, JOURNAL OF CHEMICAL PHYSICS, 156, 204102 (2022). (DOI: 10.1063/5.0085173) (abstract)
Practical guide to replica exchange transition interface sampling and forward flux sampling, SW Hall and GD Leines and S Sarupria and J Rogal, JOURNAL OF CHEMICAL PHYSICS, 156, 200901 (2022). (DOI: 10.1063/5.0080053) (abstract)
OptiBoost: A method for choosing a safe and efficient boost for the bond-boost method in accelerated molecular dynamics simulations with hyperdynamics, JM Cui and KA Fichthorn, JOURNAL OF CHEMICAL PHYSICS, 156, 204107 (2022). (DOI: 10.1063/5.0088521) (abstract)
Adhesive wear with a coarse-grained discrete element model, S Pham-Ba and JF Molinari, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 397, 115124 (2022). (DOI: 10.1016/j.cma.2022.115124) (abstract)
Boiling heat transfer of nanofluids on the graphene membrane: A molecular dynamics simulation, Z Wang and L Li, APPLIED THERMAL ENGINEERING, 213, 118708 (2022). (DOI: 10.1016/j.applthermaleng.2022.118708) (abstract)
Anomalous layer-dependent lubrication on graphene-covered substrate: Competition between adhesion and plasticity, YC Chen and ZZ Guan and JN Liu and W Yang and HL Wang, APPLIED SURFACE SCIENCE, 598, 153762 (2022). (DOI: 10.1016/j.apsusc.2022.153762) (abstract)
How do external forces related to mass and charge affect the structures and dynamics of an ionic liquid?, YJ Guan and R Clark and F Philippi and XP Zhang and T Welton, JOURNAL OF CHEMICAL PHYSICS, 156, 204312 (2022). (DOI: 10.1063/5.0091322) (abstract)
The dissolutive wetting behavior between liquid iron and carbonaceous materials: Experiment and ReaxFF molecular dynamics simulation, CH Jiang and M Barati and KJ Li and PM Guo and A Danaei and W Liang and ZS Bi and JL Zhang, JOURNAL OF MOLECULAR LIQUIDS, 360, 119435 (2022). (DOI: 10.1016/j.molliq.2022.119435) (abstract)
Tunable lattice thermal conductivity of twisted bilayer MoS2, S Mandal and I Maity and A Das and M Jain and PK Maiti, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 13860-13868 (2022). (DOI: 10.1039/d2cp01304e) (abstract)
Simultaneous Electrochemical Exfoliation and Covalent Functionalization of MoS2 Membrane for Ion Sieving, L Mei and ZL Cao and T Ying and RJ Yang and HR Peng and G Wang and L Zheng and Y Chen and CY Tang and D Voiry and HH Wang and AB Farimani and ZY Zeng, ADVANCED MATERIALS, 34, 2201416 (2022). (DOI: 10.1002/adma.202201416) (abstract)
The behaviors of dislocation loops punched by helium interstitials accumulation under the temperature gradient field in tungsten, LF Zhou and WH He and CY He and MH Wang and YH Li, JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 59, 1519-1526 (2022). (DOI: 10.1080/00223131.2022.2068690) (abstract)
Fixture-free omnidirectional prestretching fabrication and integration of crumpled in-plane micro-supercapacitors, Y Wang and Y Zhao and YY Han and XY Li and CL Dai and XQ Zhang and XT Jin and CX Shao and B Lu and CZ Wang and HH Cheng and F Liu and LT Qu, SCIENCE ADVANCES, 8, eabn8338 (2022). (DOI: 10.1126/sciadv.abn8338) (abstract)
Deformation evolution of Cu/Ta nanoscale multilayer during nanoindentation by a molecular dynamics study, JY Wang and JQ Shi and Y Lu and G Jin and JH Wang and YX Jiang and Q Zhou, SURFACE & COATINGS TECHNOLOGY, 441, 128562 (2022). (DOI: 10.1016/j.surfcoat.2022.128562) (abstract)
Modeling fission spikes in nuclear fuel using a multigroup model of electronic energy transport, JL Wormald and AI Hawari, JOURNAL OF NUCLEAR MATERIALS, 566, 153797 (2022). (DOI: 10.1016/j.jnucmat.2022.153797) (abstract)
A fast atomistic approach to finite-temperature surface elasticity of crystalline solids, S Saxena and M Spinola and P Gupta and DM Kochmann, COMPUTATIONAL MATERIALS SCIENCE, 211, 111511 (2022). (DOI: 10.1016/j.commatsci.2022.111511) (abstract)
Deformation dynamics of h-BN reinforced polyethylene nanocomposite under shock/impact loading, A Chaurasia and RS Mulik and A Parashar, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 225, 107379 (2022). (DOI: 10.1016/j.ijmecsci.2022.107379) (abstract)
CNT-motor driven by competition between thermal fluctuation and REF, K Cai and PW Wu and J Shi and Z Zhong and YY Zhang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 225, 107372 (2022). (DOI: 10.1016/j.ijmecsci.2022.107372) (abstract)
py-MCMD: Python Software for Performing Hybrid Monte Carlo/Molecular Dynamics Simulations with GOMC and NAMD, MS Barhaghi and B Crawford and G Schwing and DJ Hardy and JE Stone and L Schwiebert and J Potoff and E Tajkhorshid, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022). (DOI: 10.1021/acs.jctc.1c00911) (abstract)
Anion-kinetics-selective graphene anode and cation-energy-selective MXene cathode for high-performance capacitive deionization, Z Bo and ZS Huang and CX Xu and YC Chen and E Wu and JH Yan and K Cen and HC Yang and K Ostrikov, ENERGY STORAGE MATERIALS, 50, 395-406 (2022). (DOI: 10.1016/j.ensm.2022.05.042) (abstract)
Flexible actuator by electric bending of saline solution-filled carbon nanotubes, X Gao and FJ Zhang and XH Hu and ZQ Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 215301 (2022). (DOI: 10.1088/1361-6463/ac55bf) (abstract)
The role of surface chemistry on CO2 adsorption in biomass-derived porous carbons by experimental results and molecular dynamics simulations, MS Khosrowshahi and MA Abdol and H Mashhadimoslem and E Khakpour and HBM Emrooz and S Sadeghzadeh and A Ghaemi, SCIENTIFIC REPORTS, 12, 8917 (2022). (DOI: 10.1038/s41598-022-12596-5) (abstract)
Iron atom-cluster interactions increase activity and improve durability in Fe-N-C fuel cells, X Wan and QT Liu and JY Liu and SY Liu and XF Liu and LR Zheng and JX Shang and RH Yu and JL Shui, NATURE COMMUNICATIONS, 13, 2963 (2022). (DOI: 10.1038/s41467-022-30702-z) (abstract)
Reactive Molecular Dynamics Simulations of the Depolymerization of Polyethylene Using Graphene-Oxide-Supported Platinum Nanoparticles, WG Zhang and FW Starr and KL Beers and JF Douglas, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 3167-3173 (2022). (DOI: 10.1021/acs.jpca.2c01167) (abstract)
Atomic-scale mechanical behaviors of polycrystalline graphene under biaxial loadings and high temperature, Y Su and B Yang and Q Wei and N Hu, CERAMICS INTERNATIONAL, 48, 18918-18924 (2022). (DOI: 10.1016/j.ceramint.2022.03.172) (abstract)
Revealing the crucial role of rough energy landscape on self-diffusion in high-entropy alloys based on machine learning and kinetic Monte Carlo, B Xu and J Zhang and SH Ma and YX Xiong and SS Huang and J Kai and SJ Zhao, ACTA MATERIALIA, 234, 118051 (2022). (DOI: 10.1016/j.actamat.2022.118051) (abstract)
Full length article Examination of computed aluminum grain boundary structures and energies that span the 5D space of crystallographic character, ER Homer and GLW Hart and CB Owens and DM Hensley and JC Spendlove and LH Serafin, ACTA MATERIALIA, 234, 118006 (2022). (DOI: 10.1016/j.actamat.2022.118006) (abstract)
Theory of spontaneous grain boundary roughening in high entropy alloys, C Baruffi and WA Curtin, ACTA MATERIALIA, 234, 118011 (2022). (DOI: 10.1016/j.actamat.2022.118011) (abstract)
Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping, R Dsouza and L Huber and B Grabowski and J Neugebauer, PHYSICAL REVIEW B, 105, 184111 (2022). (DOI: 10.1103/PhysRevB.105.184111) (abstract)
Predicting Solute Diffusivity in Polymers Using Time-Temperature Superposition, RM Elder and DM Saylor, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 3768-3777 (2022). (DOI: 10.1021/acs.jpcb.2c00057) (abstract)
Roughness Volumes: An Improved RoughMob Concept for Predicting the Increase of Molecular Mobility upon Coarse-Graining, MK Meinel and F Muller-Plathe, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 3737-3747 (2022). (DOI: 10.1021/acs.jpcb.2c00944) (abstract)
Predicting the Thermodynamics of Ionic Liquids: What to Expect from PC- SAFT and COSMO-RS?, L Jiriste and M Klajmon, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 3717-3736 (2022). (DOI: 10.1021/acs.jpcb.2c00685) (abstract)
Bulk viscosity of gaseous argon from molecular dynamics simulations, L Alboul and SV Lishchuk, PHYSICAL REVIEW E, 105, 054135 (2022). (DOI: 10.1103/PhysRevE.105.054135) (abstract)
Evaluation of structural and mechanical strength of symmetric tilt interface in W/Fe composite laminate using molecular dynamics, J Ding and ZY Li and WQ Wang and YZ Ma and WS Liu and CP Liang, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 168, 110800 (2022). (DOI: 10.1016/j.jpcs.2022.110800) (abstract)
Enhanced water evaporation under spatially gradient electric Fields: A molecular dynamics study, SW Wu and ZH Xu and SY Tian and TF Luo and GP Xiong, JOURNAL OF MOLECULAR LIQUIDS, 360, 119410 (2022). (DOI: 10.1016/j.molliq.2022.119410) (abstract)
Novel Molecular-Level Insight into the Self-Healing Behavior and Mechanism of Polyurethane-Urea Elastomer Based on a Noncovalent Strategy, JL Chen and CC Li and H Jia and ZH Shen and R Zhao and T Su and B Xiang and XJ Wang and DW Boukhvalov and ZY Luo and YL Luo, MACROMOLECULES, 55, 4776-4789 (2022). (DOI: 10.1021/acs.macromol.2c00608) (abstract)
Structured globules with twisted arrangement of helical blocks: Computer simulation, AA Abramova and MK Glagolev and VV Vasilevskaya, POLYMER, 253, 124974 (2022). (DOI: 10.1016/j.polymer.2022.124974) (abstract)
Toward Recyclable Polymers: Ring-Opening Polymerization from First- Principles, H Tran and A Toland and K Stellmach and MK Paul and W Gutekunst and R Ramprasad, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4778-4785 (2022). (DOI: 10.1021/acs.jpclett.2c00995) (abstract)
A computational investigation of applicability of nonlinear fracture mechanics in nano-scale fracture of graphene, B Mousavi and A Sadeghirad and V Lotfi, MATERIALS TODAY COMMUNICATIONS, 31, 103687 (2022). (DOI: 10.1016/j.mtcomm.2022.103687) (abstract)
Theory and simulation of electrokinetic fluctuations in electrolyte solutions at the mesoscale, MG Deng and F Tushar and L Bravo and A Ghoshal and G Karniadakis and Z Li, JOURNAL OF FLUID MECHANICS, 942, A29 (2022). (DOI: 10.1017/jfm.2022.377) (abstract)
Nanoscale Thin-Film Boiling Processes on Heterogeneous Surfaces, S Gao and J Qu and ZC Liu and W Liu, LANGMUIR, 38, 6352-6362 (2022). (DOI: 10.1021/acs.langmuir.2c00276) (abstract)
Effect of Topology on the Statics and Dynamics of a Polymer Chain at the Fluid-Fluid Interface: A Molecular Dynamics Simulation Study, J Thongam and LS Shagolsem, LANGMUIR, 38, 6330-6342 (2022). (DOI: 10.1021/acs.langmuir.2c00210) (abstract)
Simulations of Friction Anisotropy on Self-Assembled Monolayers in Water, K Ahmad and QP Yang and A Martini, LANGMUIR, 38, 6273-6280 (2022). (DOI: 10.1021/acs.langmuir.1c03234) (abstract)
Ultra-dense dislocations stabilized in high entropy oxide ceramics, Y Han and XY Liu and QQ Zhang and MZ Huang and Y Li and W Pan and PA Zong and LY Li and ZS Yang and YJ Feng and P Zhang and CL Wan, NATURE COMMUNICATIONS, 13, 2871 (2022). (DOI: 10.1038/s41467-022-30260-4) (abstract)
Unraveling the effects of gas species and surface wettability on the morphology of interfacial nanobubbles, KD Hu and L Luo and XM Sun and H Li, NANOSCALE ADVANCES, 4, 2893-2901 (2022). (DOI: 10.1039/d2na00009a) (abstract)
Structural Relaxation and Vitrification in Dense Cross-Linked Polymer Networks: Simulation, Theory, and Experiment, BC Mei and TW Lin and GS Sheridan and CM Evans and CE Sing and KS Schweizer, MACROMOLECULES, 55, 4159-4173 (2022). (DOI: 10.1021/acs.macromol.2c00277) (abstract)
A Coarse-Grained Molecular Dynamics Study of Strongly Charged Polyelectrolyte Coacervates: Interfacial, Structural, and Dynamical Properties, HY Liang and JJ de Pablo, MACROMOLECULES, 55, 4146-4158 (2022). (DOI: 10.1021/acs.macromol.2c00246) (abstract)
Subdiffusive High-Pressure Hydrogen Gas Dynamics in Elastomers, M Brownell and AL Frischknecht and MA Wilson, MACROMOLECULES, 55, 3788-3800 (2022). (DOI: 10.1021/acs.macromol.2c00204) (abstract)
Study of diffusion and conduction in lithium garnet oxides LixLa3Zrx-5Ta7-xO12 by machine learning interatomic potentials, J Dai and Y Jiang and W Lai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 15025-15033 (2022). (DOI: 10.1039/d2cp00591c) (abstract)
Drained and undrained heat capacity of swelling clays, T Honorio and L Brochard, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 15003-15014 (2022). (DOI: 10.1039/d2cp01419j) (abstract)
Graphyne nano-spirals under tension: Effects of base structures on superelasticity and fracture mechanisms, A Narjabadifam and B Abazadeh and MMS Fakhrabadi, MECHANICS OF MATERIALS, 171, 104367 (2022). (DOI: 10.1016/j.mechmat.2022.104367) (abstract)
Temperature-dependent magnetism in Fe foams via spin-lattice dynamics, R Meyer and F Valencia and G Dos Santos and R Aparicio and EM Bringa and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 211, 111483 (2022). (DOI: 10.1016/j.commatsci.2022.111483) (abstract)
The combined effect of carbon and chromium enrichment on (100) loop absorption in iron, G Bonny and A Bakaev and D Terentyev, COMPUTATIONAL MATERIALS SCIENCE, 211, 111533 (2022). (DOI: 10.1016/j.commatsci.2022.111533) (abstract)
Tunable Orientation and Assembly of Polymer-Grafted Nanocubes at Fluid- Fluid Interfaces, YL Zhou and TY Tang and BHJ Lee and G Arya, ACS NANO, 16, 7457-7470 (2022). (DOI: 10.1021/acsnano.1c10416) (abstract)
Interactions of Gas Particles with Graphene during High-Throughput Compressible Flow Exfoliation: A Molecular Dynamics Simulations Study, S Ahmed and S Arabha and RI Gonzalez and R Rizvi, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c00425) (abstract)
Mixed Halide Ordering as a Tool for the Stabilization of Ruddlesden- Popper Structures, J Ovcar and TL Leung and L Grisanti and Z Skoko and M Vrankic and KH Low and SX Wang and PY You and H Ahn and I Loncaric and AB Djurisic and J Popovic, CHEMISTRY OF MATERIALS, 34, 4286-4297 (2022). (DOI: 10.1021/acs.chemmater.1c03815) (abstract)
Electromechanical response of stacked h-BN layers: A computational study, VK Choyal and SI Kundalwal, DIAMOND AND RELATED MATERIALS, 126, 109126 (2022). (DOI: 10.1016/j.diamond.2022.109126) (abstract)
Connection between water's dynamical and structural properties: Insights from ab initio simulations, C Herrero and M Pauletti and G Tocci and M Iannuzzi and L Joly, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2121641119 (2022). (DOI: 10.1073/pnas.2121641119) (abstract)
Atomic-scale friction between single-asperity contacts unveiled through in situ transmission electron microscopy, X Wang and ZY Liu and Y He and SS Tan and GF Wang and SX Mao, NATURE NANOTECHNOLOGY, 17, 737-+ (2022). (DOI: 10.1038/s41565-022-01126-z) (abstract)
Rheological response of a glass-forming liquid having large bidispersity, V Vaibhav and J Horbach and P Chaudhuri, SOFT MATTER, 18, 4427-4436 (2022). (DOI: 10.1039/d2sm00326k) (abstract)
Phase transition properties of thin liquid films with various thickness on different wettability surfaces, CZ Hu and ZX Pei and L Shi and DW Tang and ML Bai, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 135, 106125 (2022). (DOI: 10.1016/j.icheatmasstransfer.2022.106125) (abstract)
Nanoparticle surface charge-enhanced heat capacity in molten salt phase change materials for thermal energy storage, H Wen and S Lin and CY Zhao and E. Wang, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 243, 111795 (2022). (DOI: 10.1016/j.solmat.2022.111795) (abstract)
Elastic properties of body-centered cubic iron in Earth's inner core, AB Belonoshko and SI Simak and W Olovsson and OY Vekilova, PHYSICAL REVIEW B, 105, L180102 (2022). (DOI: 10.1103/PhysRevB.105.L180102) (abstract)
Spontaneous and Selective Potassium Transport through a Suspended Tailor-Cut Ti3C2Tx MXene Film, JC Lao and K Zhou and SF Pan and JY Luo and J Gao and AP Dong and L Jiang, ACS NANO, 16, 9142-9149 (2022). (DOI: 10.1021/acsnano.2c01304) (abstract)
Study on thermal properties of triangular graphene with different boundary types, B Yang and YQ Yang and L Li and P Yang, MICRO AND NANOSTRUCTURES, 166, 207213 (2022). (DOI: 10.1016/j.micrna.2022.207213) (abstract)
Simulations of plasticity in diamond nanoparticles showing ultrahigh strength, GG Vidable and RI Gonzalez and FJ Valencia and N Amigo and D Tramontina and EM Bringa, DIAMOND AND RELATED MATERIALS, 126, 109109 (2022). (DOI: 10.1016/j.diamond.2022.109109) (abstract)
Resource allocation for task-level speculative scientific applications: A proof of concept using Parallel Trajectory Splicing, A Garmon and V Ramakrishnaiah and D Perez, PARALLEL COMPUTING, 112, 102936 (2022). (DOI: 10.1016/j.parco.2022.102936) (abstract)
The behavior of methane-water mixtures under elevated pressures from simulations using many-body potentials, VN Robinson and R Ghosh and CK Egan and M Riera and C Knight and F Paesani and A Hassanali, JOURNAL OF CHEMICAL PHYSICS, 156, 194504 (2022). (DOI: 10.1063/5.0089773) (abstract)
Analytical approach to chiral active systems: Suppressed phase separation of interacting Brownian circle swimmers, J Bickmann and S Broeker and J Jeggle and R Wittkowski, JOURNAL OF CHEMICAL PHYSICS, 156, 194904 (2022). (DOI: 10.1063/5.0085122) (abstract)
Multiscale modeling of electrospray ion emission, EM Petro and X Gallud and SK Hampl and M Schroeder and C Geiger and PC Lozano, JOURNAL OF APPLIED PHYSICS, 131, 193301 (2022). (DOI: 10.1063/5.0065615) (abstract)
Biasing crystallization in fused silica: An assessment of optimal metadynamics parameters, F Lodesani and MC Menziani and S Urata and A Pedone, JOURNAL OF CHEMICAL PHYSICS, 156, 194501 (2022). (DOI: 10.1063/5.0089183) (abstract)
Controlling cluster size in 2D phase-separating binary mixtures with specific interactions, I Palaia and A Saric, JOURNAL OF CHEMICAL PHYSICS, 156, 194902 (2022). (DOI: 10.1063/5.0087769) (abstract)
The role of carbon allotropes on the radiation resistance of Cu-based nanocomposites: An atomistic, energetic, and thermodynamic perspective, M Amini and B Azadegan and H Akbarzadeh and R Gharaei, COMPUTATIONAL MATERIALS SCIENCE, 211, 111518 (2022). (DOI: 10.1016/j.commatsci.2022.111518) (abstract)
Surface reconstruction in core@shell nanoalloys: Interplay between size and strain, M Settem and P Kumar and I Adlakha and AK Kanjarla, ACTA MATERIALIA, 234, 118038 (2022). (DOI: 10.1016/j.actamat.2022.118038) (abstract)
The physical origin of observed repulsive forces between general dislocations and twin boundaries in FCC metals: An atom-continuum coupling study, JY Zhang and HW Zhang and Q Li and LZ Cheng and HF Ye and YG Zheng and J Lu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 109, 221-227 (2022). (DOI: 10.1016/j.jmst.2021.08.058) (abstract)
Uncovering the softening mechanism and exploring the strengthening strategies in extremely fine nanograined metals: A molecular dynamics study, HR Peng and ZY Jian and CX Liu and LK Huang and YM Ren and F Liu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 109, 186-196 (2022). (DOI: 10.1016/j.jmst.2021.08.078) (abstract)
Recipes for superior ionic conductivities in thin-film ceria-based electrolytes, D Kemp and A Tarancon and RA De Souza, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 12926-12936 (2022). (DOI: 10.1039/d2cp01335e) (abstract)
Atomic-Scale Study of Grain Boundary Evolution in the Abrasive Wear of An Al-Li Alloy, BB Kong and DS Wen and L Wang and LH Wang and SR Wang and T Xiao, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 75, 2547-2557 (2022). (DOI: 10.1007/s12666-022-02627-0) (abstract)
Hierarchical twinning governed by defective twin boundary in metallic materials, Q Zhu and QS Huang and YZ Tian and SC Zhao and YB Chen and G Cao and KX Song and YJ Zhou and W Yang and Z Zhang and XH An and HF Zhou and JW Wang, SCIENCE ADVANCES, 8, eabn8299 (2022). (DOI: 10.1126/sciadv.abn8299) (abstract)
Ultrapermeable 2D-channeled graphene-wrapped zeolite molecular sieving membranes for hydrogen separation, R Kukobat and M Sakai and H Tanaka and H Otsuka and F Vallejos-Burgos and C Lastoskie and M Matsukata and Y Sasaki and K Yoshida and T Hayashi and K Kaneko, SCIENCE ADVANCES, 8, eabl3521 (2022). (DOI: 10.1126/sciadv.abl3521) (abstract)
Rational Materials Design for In Operando Electropolymerization of Evolvable Organic Electrochemical Transistors, JY Gerasimov and A Halder and AH Mousa and S Ghosh and PC Harikesh and T Abrahamsson and D Bliman and J Strandberg and M Massetti and I Zozoulenko and DT Simon and M Berggren and R Olsson and S Fabiano, ADVANCED FUNCTIONAL MATERIALS, 32, 2202292 (2022). (DOI: 10.1002/adfm.202202292) (abstract)
Revealing nanoscale material deformation mechanism and surface/subsurface characteristics in vibration-assisted nano-grinding of single-crystal iron, WW Huang and JY Tang and WH Zhou and W Shao and MH Yi and X Zhao and J Wen, APPLIED SURFACE SCIENCE, 597, 153692 (2022). (DOI: 10.1016/j.apsusc.2022.153692) (abstract)
Onset of catalytic activity of graphene nanosheets in reaction with energetic materials evaluated by ReaxFF molecular dynamics simulation, L Song and FQ Zhao and SY Xu and XH Ju and CC Ye, SURFACES AND INTERFACES, 31, 102024 (2022). (DOI: 10.1016/j.surfin.2022.102024) (abstract)
Molecular dynamics study of temperature effect on deformation behavior of m-plane 4H-SiC film by nanoindentation, LH Xue and G Feng and S Liu, VACUUM, 202, 111192 (2022). (DOI: 10.1016/j.vacuum.2022.111192) (abstract)
Towards large-scale and spatiotemporally resolved diagnosis of electronic density of states by deep learning, QY Zeng and B Chen and XX Yu and S Zhang and DD Kang and H Wang and JY Dai, PHYSICAL REVIEW B, 105, 174109 (2022). (DOI: 10.1103/PhysRevB.105.174109) (abstract)
Interaction between a dislocation and nanotwin-hcp lamella in Ni-based concentrated alloys from atomistic simulations, S Hayakawa and HX Xu, SCRIPTA MATERIALIA, 218, 114810 (2022). (DOI: 10.1016/j.scriptamat.2022.114810) (abstract)
Radiation-induced segregation on dislocation loops in austenitic Fe-Cr- Ni alloys, C Dai and P Saidi and B Langelier and Q Wang and CD Judge and MR Daymond and M Mattucci, PHYSICAL REVIEW MATERIALS, 6, 053606 (2022). (DOI: 10.1103/PhysRevMaterials.6.053606) (abstract)
Collective Drifts in Vibrated Granular Packings: The Interplay of Friction and Structure, A Plati and A Puglisi, PHYSICAL REVIEW LETTERS, 128, 208001 (2022). (DOI: 10.1103/PhysRevLett.128.208001) (abstract)
Atomistic evidence of hydrodynamic heat transfer in nanowires, P Desmarchelier and A Beardo and FX Alvarez and A Tanguy and K Termentzidis, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 194, 123003 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123003) (abstract)
Atomic-scale insight into interaction mechanism between extended dislocation and amorphous phase in high entropy alloys, L Han and HY Song and M An and Y Li, JOURNAL OF NON-CRYSTALLINE SOLIDS, 590, 121695 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121695) (abstract)
Density and viscosity of liquid mixtures formed by n-hexane, ethanol, and cyclopentyl methyl ether, M Cartes and G Chaparro and G Alonso and A Mejia, JOURNAL OF MOLECULAR LIQUIDS, 359, 119353 (2022). (DOI: 10.1016/j.molliq.2022.119353) (abstract)
Molecular Dynamics Simulations of Reverse Osmosis in Silica Nanopores, B Wild and CE White and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C (2022). (DOI: 10.1021/acs.jpcc.2c01815) (abstract)
Tensile deformation behavior and generalized stacking fault energy surface of gamma-Fe23C6 by atomistic modelling, FF Xia and YP Chen and D Liang and ZY He, VACUUM, 202 (2022). (DOI: 10.1016/j.vacuum.2022.111180) (abstract)
Layer-dependent fracture strength of few-layer WS2 induced by interlayer sliding: a molecular dynamics study, H Zhan and XF Tan and X Zhang and GX Xie and D Guo, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 205301 (2022). (DOI: 10.1088/1361-6463/ac4725) (abstract)
A topology framework for macromolecular complexes and condensates, M Heidari and D Moes and O Schullian and B Scalvini and A Mashaghi, NANO RESEARCH, 15, 9809-9817 (2022). (DOI: 10.1007/s12274-022-4355-x) (abstract)
On the Role of Amides and Imides for Understanding GaN Syntheses from Ammonia Solution: Molecular Mechanics Models of Ammonia, Amide and Imide Interactions with Gallium Nitride, T Wonglakhon and D Zahn, CHEMPHYSCHEM, 23, e202200117 (2022). (DOI: 10.1002/cphc.202200117) (abstract)
Solubilities and Transport Properties of CO2, Oxalic Acid, and Formic Acid in Mixed Solvents Composed of Deep Eutectic Solvents, Methanol, and Propylene Carbonate, N Dawass and J Langeveld and M Ramdin and E Perez- Gallent and AA Villanueva and EJM Giling and J Langerak and LJP van den Broeke and TJH Vlugt and OA Moultos, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 3572-3584 (2022). (DOI: 10.1021/acs.jpcb.2c01425) (abstract)
Kinetic analysis of wetting and spreading at high temperatures: A review, QL Lin and KB Xie and R Sui and DK Mu and R Cao and JH Chang and F Qiu, ADVANCES IN COLLOID AND INTERFACE SCIENCE, 305, 102698 (2022). (DOI: 10.1016/j.cis.2022.102698) (abstract)
Adsorption-Desorption Hysteresis in Shale Formation: New Insights into the Underlying Mechanisms, S Alafnan, ENERGY & FUELS, 36, 5307-5315 (2022). (DOI: 10.1021/acs.energyfuels.2c00444) (abstract)
Effect of the Cations (Na+, Ca2+, Fe2+, and Fe3+) on the Partially Hydrolyzed Polyacrylamide Shrinking by Molecular Dynamics Simulations, AA Giraldo and I Moncayo-Riascos and R Ribadeneira, ENERGY & FUELS, 36, 5228-5239 (2022). (DOI: 10.1021/acs.energyfuels.1c03694) (abstract)
Fracture mechanism of a Ni-base alloy under high-temperature cyclic deformation: Experiments and microstructure characterization, KM Wang and HY Jing and LY Xu and L Zhao and YD Han and K Song and XY Qi and ML Su, MATERIALS CHARACTERIZATION, 189, 111944 (2022). (DOI: 10.1016/j.matchar.2022.111944) (abstract)
Understanding the unusual-caged dynamics from the microstructure and interatomic interactions in binary metallic glass-forming liquids, Y Chen and S Pan and X Lu and H Kang and Y Zhang and M Zhang and S Feng and KL Ngai and L Wang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 590, 121699 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121699) (abstract)
Characteristic parameter to predict the lubricant outflow from porous polyimide retainer material, WB Chen and PZ Zhu and H Liang and WZ Wang, TRIBOLOGY INTERNATIONAL, 173, 107596 (2022). (DOI: 10.1016/j.triboint.2022.107596) (abstract)
Anomalous size effect on yield strength enabled by compositional heterogeneity in high-entropy alloy nanoparticles, JY Yan and S Yin and M Asta and RO Ritchie and J Ding and Q Yu, NATURE COMMUNICATIONS, 13, 2789 (2022). (DOI: 10.1038/s41467-022-30524-z) (abstract)
Stretching-induced nucleation and crystallization of cyclic polyethylene: Insights from molecular dynamics simulation, YQ Ming and ZP Zhou and J Yang and TF Hao and YJ Nie, EUROPEAN POLYMER JOURNAL, 173, 111232 (2022). (DOI: 10.1016/j.eurpolymj.2022.111232) (abstract)
Development of Chemical Kinetics Models from Atomistic Reactive Molecular Dynamics Simulations: Application to Iso-octane Combustion and Rubber Ablative Degradation, K Sasikumar and R Ranganathan and S Rokkam and T Desai and R Burnes and P Cross, JOURNAL OF PHYSICAL CHEMISTRY A (2022). (DOI: 10.1021/acs.jpca.2c00901) (abstract)
Molecular Simulations of CH4 and CO2 Diffusion in Rigid Nanoporous Amorphous Materials, R Thyagarajan and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 8530-8538 (2022). (DOI: 10.1021/acs.jpcc.2c01609) (abstract)
Atomistic Simulation of the Lattice Properties of SnSe, AN Filanovich and YV Lysogorskiy and AA Povzner, SEMICONDUCTORS, 56, 169-174 (2022). (DOI: 10.1134/S1063782622020051) (abstract)
Seipin transmembrane segments critically function in triglyceride nucleation and lipid droplet budding from the membrane, S Kim and J Chung and H Arlt and AJ Pak and RV Farese and TC Walther and GA Voth, ELIFE, 11, e75808 (2022). (DOI: 10.7554/eLife.75808) (abstract)
Full-Atomistic Optimized Potentials for Liquid Simulations and Polymer Consistent Force Field Models for Biocompatible Shape-Memory Poly(?-caprolactone), I Yungerman and I Starodumov and A Fulati and K Uto and M Ebara and Y Moskovitz, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 3961-3972 (2022). (DOI: 10.1021/acs.jpcb.2c01973) (abstract)
SPaMD studio: An integrated platform for atomistic modeling, simulation, analysis, and visualization, Z Liu and B Yao and R Zhang, COMPUTATIONAL MATERIALS SCIENCE, 210, 111027 (2022). (DOI: 10.1016/j.commatsci.2021.111027) (abstract)
Optimization of SiO2 with GHA and basin hopping, A Lahti and R Ostermark and K Kokko, COMPUTATIONAL MATERIALS SCIENCE, 210, 111011 (2022). (DOI: 10.1016/j.commatsci.2021.111011) (abstract)
Molecular dynamics simulations of lanthanum chloride by deep learning potential, TX Feng and J Zhao and WS Liang and GM Lu, COMPUTATIONAL MATERIALS SCIENCE, 210, 111014 (2022). (DOI: 10.1016/j.commatsci.2021.111014) (abstract)
Molecular dynamics simulations on the intergranular crack propagation of magnesium bicrystals, ZY Xing and HD Fan and GZ Kang, COMPUTATIONAL MATERIALS SCIENCE, 210, 111058 (2022). (DOI: 10.1016/j.commatsci.2021.111058) (abstract)
Enhanced thermal transport at metal/molten salt interface in nanoconfinement: A molecular dynamics study, F Liang and GCQ Pan and WL Wang and JF Lu and XL Wei and J Ding and SL Liu, JOURNAL OF MOLECULAR LIQUIDS, 359, 119362 (2022). (DOI: 10.1016/j.molliq.2022.119362) (abstract)
Effect of Ring Rigidity on the Statics and Dynamics of Linear Catenanes, P Chiarantoni and C Micheletti, MACROMOLECULES (2022). (DOI: 10.1021/acs.macromol.1c02542) (abstract)
Physical property and interface binding energy calculation of polyimide/boron nitride nanosheets thermally conductive composite insulating materials, XS Wang and T Zhao and YH Wang and L Zhang and L Zou and YT Zhang, COMPUTATIONAL MATERIALS SCIENCE, 210, 111051 (2022). (DOI: 10.1016/j.commatsci.2021.111051) (abstract)
Zwitterionization of common hemodialysis membranes: assessment of different immobilized structure impact on hydrophilicity and biocompatibility of poly aryl ether sulfone (PAES) and cellulose triacetate (CTA) hemodialysis membranes, A Mollahosseini and A Abdelrasoul, STRUCTURAL CHEMISTRY, 33, 1965-1982 (2022). (DOI: 10.1007/s11224-022-01940-0) (abstract)
On the synergistic effect of asphaltene and surfactant to reduce n-dodecane-water interfacial tension: insights from molecular dynamics simulations, BL Peng and SF Xiao and YY Wang and Z Qu and LF Yuan and WD Liu and QF Hou and XQ Tang and Y Pei, MOLECULAR SIMULATION, 48, 1133-1142 (2022). (DOI: 10.1080/08927022.2022.2072494) (abstract)
Molecular Dynamics Simulation of a Single Carbon Chain through an Asymmetric Double-Layer Graphene Nanopore for Prolonging the Translocation Time, YH Zhou and HD Wang, ACS OMEGA, 7, 16422-16429 (2022). (DOI: 10.1021/acsomega.2c00438) (abstract)
Molecular Dynamics Simulations of Nitrate/MgO Interfaces andUnderstanding Metastability of Thermochemical Materials, A Shkatulov and B Becit and D Zahn, ACS OMEGA, 7, 16371-16379 (2022). (DOI: 10.1021/acsomega.2c00095) (abstract)
Enhancement mechanism of fracture-resistance of CrMnFeCoNi high-entropy alloys: A molecular dynamics study, PW Liu and HG Xiang and HT Li and XH Peng, ADVANCED POWDER TECHNOLOGY, 33, 103603 (2022). (DOI: 10.1016/j.apt.2022.103603) (abstract)
Molecular dynamics study of instantaneous interfacial thermal resistance of droplets on flat crystalline surface during cooling and ice formation, Y Ueki and Y Tsutsumi and M Shibahara, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 194, 123004 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123004) (abstract)
Tunning lattice thermal conductivity of bilayer and trilayer molybdenum disulfide thermoelectric materials through twist angles, XH Nie and J Xue and L Zhao and S Deng and HP Xiong, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 194, 123005 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123005) (abstract)
Fast and stable solar/thermal energy storage via gradient SiC foam- based phase change composite, QY Luo and XL Liu and HC Yao and HL Wang and Q Xu and Y Tian and JG Wang and Y Jin and YM Xuan and YL Ding, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 194, 123012 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.123012) (abstract)
Shear strain alters the structure and migration mechanism of self- interstitial atoms in copper, B Zhang and C Wheatley and P Chen and X Qian and MJ Demkowicz, PHYSICAL REVIEW MATERIALS, 6, 053605 (2022). (DOI: 10.1103/PhysRevMaterials.6.053605) (abstract)
The Critical Diameter for Continuous Evaporation Is between 3 and 4 nm for Hydrophilic Nanopores, S Yesudasan, LANGMUIR (2022). (DOI: 10.1021/acs.langmuir.2c00159) (abstract)
Combining Experimental and Theoretical Techniques to Gain an Atomic Level Understanding of the Defect Binding Mechanism in Hard Carbon Anodes for Sodium Ion Batteries, TW Surta and E Koh and ZF Li and DB Fast and XL Ji and PA Greaney and MR Dolgos, ADVANCED ENERGY MATERIALS, 12, 2200647 (2022). (DOI: 10.1002/aenm.202200647) (abstract)
Geometric percolation of hard-sphere dispersions in shear flow, I Pihlajamaa and R de Bruijn and P van der Schoot, SOFT MATTER, 18, 4167-4177 (2022). (DOI: 10.1039/d2sm00375a) (abstract)
Multiscale mechanical consequences of ocean acidification for cold- water corals, U Wolfram and MP Fernandez and S McPhee and E Smith and RJ Beck and JD Shephard and A Ozel and CS Erskine and J Buscher and J Titschack and JM Roberts and SJ Hennige, SCIENTIFIC REPORTS, 12, 8052 (2022). (DOI: 10.1038/s41598-022-11266-w) (abstract)
Mechanical annealing and yielding transition in cyclically sheared binary glasses, NV Priezjev, JOURNAL OF NON-CRYSTALLINE SOLIDS, 590, 121697 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121697) (abstract)
Efficiency of the vacancy pipe diffusion along an edge dislocation in MgO, MLD Reis and Y Giret and P Carrez and P Cordier, COMPUTATIONAL MATERIALS SCIENCE, 211, 111490 (2022). (DOI: 10.1016/j.commatsci.2022.111490) (abstract)
Insights into adsorption and diffusion behavior of shale oil in slit nanopores: A molecular dynamics simulation study, XH Dong and WJ Xu and RJ Liu and ZX Chen and N Lu and WT Guo, JOURNAL OF MOLECULAR LIQUIDS, 359, 119322 (2022). (DOI: 10.1016/j.molliq.2022.119322) (abstract)
Molecular Dynamics Analysis of 6H-SiC Subsurface Damage by Nanofriction, DL Yu and HL Zhang and XY Feng and DH Liao and NX Wu, ACS OMEGA, 7, 18168-18178 (2022). (DOI: 10.1021/acsomega.2c02115) (abstract)
The superior lubricating performance and unique mechanism of oil- soluble protic ionic liquids with short alkyl chains, HL Fang and Y Li and SW Zhang and Q Ding and LT Hu and K Lu, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 623, 257-266 (2022). (DOI: 10.1016/j.jcis.2022.04.174) (abstract)
Efficient d-dimensional molecular dynamics simulations for studies of the glass-jamming transition, RS Hoy and KA Interiano-Alberto, PHYSICAL REVIEW E, 105, 055305 (2022). (DOI: 10.1103/PhysRevE.105.055305) (abstract)
Modified Lucas-Washburn theory for fluid filling in nanotubes, M Heiranian and NR Aluru, PHYSICAL REVIEW E, 105, 055105 (2022). (DOI: 10.1103/PhysRevE.105.055105) (abstract)
Combined experimental and computational study on the promising monoethanolamine+2-(ethylamino)ethanol plus sulfolane biphasic aqueous solution for CO2 absorption, QL Luo and B Yoon and HX Gao and J Lv and GS Hwang and M Xiao and ZW Liang, CHEMICAL ENGINEERING JOURNAL, 446, 136674 (2022). (DOI: 10.1016/j.cej.2022.136674) (abstract)
A neural network-assisted open boundary molecular dynamics simulation method, JE Floyd and JR Lukes, JOURNAL OF CHEMICAL PHYSICS, 156, 184114 (2022). (DOI: 10.1063/5.0083198) (abstract)
Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitors, SR Tee and DJ Searles, JOURNAL OF CHEMICAL PHYSICS, 156, 184101 (2022). (DOI: 10.1063/5.0086986) (abstract)
Elastic wave propagation in a single-layered hexagonal boron nitride metamaterial, YB Jing and LF Wang, JOURNAL OF APPLIED PHYSICS, 131, 185104 (2022). (DOI: 10.1063/5.0086508) (abstract)
Collective guiding of acoustically propelled nano- and microparticles, T Nitschke and J Stenhammar and R Wittkowski, NANOSCALE ADVANCES, 4, 2844-2856 (2022). (DOI: 10.1039/d2na00007e) (abstract)
Molecular simulations of the effects of substitutions on the dissolution properties of amorphous cellulose acetate, YX Shi and SH Li and ZP Zhao, CARBOHYDRATE POLYMERS, 291, 119610 (2022). (DOI: 10.1016/j.carbpol.2022.119610) (abstract)
Mechanical response of graphene with nanopore under nanoindentation via molecular dynamics simulations, Y Xu and QQ Cao and LJ Li and XC Zhang and H Li and FL Huang, SURFACES AND INTERFACES, 31, 102045 (2022). (DOI: 10.1016/j.surfin.2022.102045) (abstract)
Fracture of single crystal silicon caused by nonlinear evolution of surface acoustic waves, ZW Liu and B Lin and XH Liang and AY Du and XK Ma, ENGINEERING FRACTURE MECHANICS, 269, 108505 (2022). (DOI: 10.1016/j.engfracmech.2022.108505) (abstract)
Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles, HTL Nguyen and DM Huang, JOURNAL OF CHEMICAL PHYSICS, 156, 184118 (2022). (DOI: 10.1063/5.0085006) (abstract)
Slip and stress from low shear rate nonequilibrium molecular dynamics: The transient-time correlation function technique, L Maffioli and ER Smith and JP Ewen and PJ Daivis and D Dini and BD Todd, JOURNAL OF CHEMICAL PHYSICS, 156, 184111 (2022). (DOI: 10.1063/5.0088127) (abstract)
Molecular dynamics study on the microscopic mechanism of in-service welding damage and failure, Q Wu and AF Yu and ZT Kang and C Kuang and H Liu, ENGINEERING FAILURE ANALYSIS, 137, 106402 (2022). (DOI: 10.1016/j.engfailanal.2022.106402) (abstract)
Atomistic investigation of elementary dislocation properties influencing mechanical behaviour of Cr15Fe46Mn17Ni22 alloy and Cr20Fe70Ni10 alloy, A Daramola and A Fraczkiewicz and G Bonny and A Nomoto and G Adjanor and C Domain and G Monnet, COMPUTATIONAL MATERIALS SCIENCE, 211, 111508 (2022). (DOI: 10.1016/j.commatsci.2022.111508) (abstract)
Effects of gradient and patterned wetting configuration on condensation over hybrid wetting surface from atomistic viewpoint, S Paul and MN Hasan, JOURNAL OF MOLECULAR LIQUIDS, 359, 119347 (2022). (DOI: 10.1016/j.molliq.2022.119347) (abstract)
Non-Newtonian shear viscosity of confined water in forsterite nanoslits: insights from molecular dynamics simulations, R Guo and YM Yin and T Gao and SC Lin and LL Zhao, MOLECULAR SIMULATION, 48, 1175-1185 (2022). (DOI: 10.1080/08927022.2022.2074480) (abstract)
Molecular dynamics study on surface formation and phase transformation in nanometric cutting of beta-Sn, ZF Xue and M Lai and FF Xu and FZ Fang, ADVANCES IN MANUFACTURING, 10, 356-367 (2022). (DOI: 10.1007/s40436-022-00399-w) (abstract)
Atomevo: a web server combining protein modelling, docking, molecular dynamic simulation and MMPBSA analysis of Candida antarctica lipase B (CaIB) fusion protein, JH Hao and DJ Zheng and YH Ye and JT Yu and XY Li and MJ Xiong and WH Jiang and KP He and PY Li and YS Lv and WM Gu and LH Lai and YD Wu and SL Cao, BIORESOURCES AND BIOPROCESSING, 9, 53 (2022). (DOI: 10.1186/s40643-022-00546-y) (abstract)
Ultrafast water permeation through nanochannels with a densely fluorous interior surface, Y Itoh and S Chen and R Hirahara and T Konda and T Aoki and T Ueda and I Shimada and JJ Cannon and C Shao and J Shiomi and KV Tabata and H Noji and K Sato and T Aida, SCIENCE, 376, 738-+ (2022). (DOI: 10.1126/science.abd0966) (abstract)
Heat transfer through hydrogenated graphene superlattice nanoribbons: a computational study, MZ Dehaghani and S Habibzadeh and O Farzadian and KV Kostas and MR Saeb and C Spitas and AH Mashhadzadeh, SCIENTIFIC REPORTS, 12, 7966 (2022). (DOI: 10.1038/s41598-022-12168-7) (abstract)
A variational integrator for the Discrete Element Method, DND Klerk and T Shire and ZW Gao and AT McBride and CJ Pearce and P Steinmann, JOURNAL OF COMPUTATIONAL PHYSICS, 462, 111253 (2022). (DOI: 10.1016/j.jcp.2022.111253) (abstract)
A parallel algorithm for the concurrent atomistic-continuum methodology, A Diaz and BY Gu and Y Li and SJ Plimpton and DL McDowell and YP Chen, JOURNAL OF COMPUTATIONAL PHYSICS, 463, 111140 (2022). (DOI: 10.1016/j.jcp.2022.111140) (abstract)
Accelerated computation of lattice thermal conductivity using neural network interatomic potentials, JM Choi and K Lee and S Kim and M Moon and W Jeong and S Han, COMPUTATIONAL MATERIALS SCIENCE, 211, 111472 (2022). (DOI: 10.1016/j.commatsci.2022.111472) (abstract)
Buckling Mechanics Modulus Measurement of Anisotropic Cellulose Nanocrystal Thin Films, NA Miller and ZF Li and WJ Xia and CS Davis, ACS APPLIED POLYMER MATERIALS, 4, 3045-3053 (2022). (DOI: 10.1021/acsapm.1c01514) (abstract)
Designing the cross-linked network to tailor the mechanical fracture of elastomeric polymer materials, K Li and ZW Li and J Liu and SP Wen and L Liu and LQ Zhang, POLYMER, 252, 124931 (2022). (DOI: 10.1016/j.polymer.2022.124931) (abstract)
Boron Cage Triggered Micellization of a Neutral-Cationic Block Copolymer and Preparation of Boron-Containing Layer-by-Layer Microparticles, U Aydemir and E Ugur and C Ermis and FN Aydemir and E Ozdemir and S Banerjee and E Yildirim and A Akdag and I Erel-Goktepe, ACS APPLIED POLYMER MATERIALS, 4, 3448-3461 (2022). (DOI: 10.1021/acsapm.2c000603448) (abstract)
Mechanistic Origin of Orientation-Dependent Substructure Evolution in Aluminum and Aluminum-Magnesium Alloys, A Prakash and TN Tak and Abu Anand and NN Pai and SVSN Murty and CV Singh and PJ Guruprasad and I Samajdar, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 53, 2689-2707 (2022). (DOI: 10.1007/s11661-022-06698-y) (abstract)
Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials, S Kang and W Jeong and C Hong and S Hwang and Y Yoon and S Han, NPJ COMPUTATIONAL MATERIALS, 8, 108 (2022). (DOI: 10.1038/s41524-022-00792-w) (abstract)
Impact of host phonons on interstitial diffusion, CG Tang and G Sun and Y Liu, SCIENTIFIC REPORTS, 12, 7840 (2022). (DOI: 10.1038/s41598-022-11662-2) (abstract)
Molecular dynamics simulations of phase change materials for thermal energy storage: a review, H Tafrishi and S Sadeghzadeh and R Ahmadi, RSC ADVANCES, 12, 14776-14807 (2022). (DOI: 10.1039/d2ra02183h) (abstract)
Completely Computational Model Setup for Spectroscopic Techniques: The Ab Initio Molecular Dynamics Indirect Hard Modeling Approach, J Wohl and WA Kopp and I Yevlakhovych and L Bahr and HJ Koss and K Leonhard, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 2845-2853 (2022). (DOI: 10.1021/acs.jpca.2c01061) (abstract)
Size effects of graphene sheets on the strengthening mechanism of Al- graphene composites: A molecular dynamics study, ZL Qiu and ZB Zhang and YN Xiong and X Luo and ZQ Li and KH Zheng and WY Hu, APPLIED SURFACE SCIENCE, 596, 153546 (2022). (DOI: 10.1016/j.apsusc.2022.153546) (abstract)
Orientation dependence of shock-induced change of habit plane for the 1/2 < 111 > dislocation loop and plasticity in tungsten, L Guo and L Wang and N Gao and YC Chen and BB Liu and WY Hu and SF Xiao and K Wang and F Gao and HQ Deng, INTERNATIONAL JOURNAL OF PLASTICITY, 155, 103329 (2022). (DOI: 10.1016/j.ijplas.2022.103329) (abstract)
Long-Range Ionic and Short-Range Hydration Effects Govern Strongly Anisotropic Clay Nanoparticle Interactions, A Zen and T Bui and TTB Le and WJ Tay and K Chellappah and IR Collins and RD Rickman and A Striolo and A Michaelides, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 8143-8151 (2022). (DOI: 10.1021/acs.jpcc.2c01306) (abstract)
Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics, A Rahbari and R Hartkamp and OA Moultos and A Bos and LJP van den Broeke and M Ramdin and D Dubbeldam and AV Lyulin and TJH Vlugt, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 8121-8133 (2022). (DOI: 10.1021/acs.jpcc.2c01226) (abstract)
Elucidating the Atomic Structures of the Gel Layer Formed during Aluminoborosilicate Glass Dissolution: An Integrated Experimental and Simulation Study, K Furutani and T Ohkubo and JC Du and K Ohara and K Deguchi and S Ohki and T Shimizu and Y Inagaki and R Matsubara and K Ishida, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 7999-8015 (2022). (DOI: 10.1021/acs.jpcc.1c10463) (abstract)
Molecular dynamics simulations on shock induced plasticity and stacking fault of coherent {001} Ni/Ni3Al laminate composite, JH Hao and XB Jing and B Liu and Y Wang and ZQ Wang and WZ He and WJ Zhao and L Feng, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 18, 4930-4945 (2022). (DOI: 10.1016/j.jmrt.2022.04.074) (abstract)
Viscoelastic response of fluid trapped between two dissimilar van der Waals surfaces, E Tendong and T Saha-Dasgupta and J Chakrabarti, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 195101 (2022). (DOI: 10.1088/1361-648X/ac53d8) (abstract)
Molecular dynamic simulation on temperature evolution of SiC under directional microwave radiation, TA Khan and PA Burr and D Payne and M Juhl and U Das and B Hallam and D Bagnall and BP Veettil, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 195701 (2022). (DOI: 10.1088/1361-648X/ac553c) (abstract)
EH-DPD: a dissipative particle dynamics approach to electrohydrodynamics, A Gubbiotti and M Chinappi and CM Casciola, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 572 (2022). (DOI: 10.1140/epjp/s13360-022-02770-z) (abstract)
Thermal and mechanical characterization of nanoporous two-dimensional MoS2 membranes, VT Pham and TH Fang, SCIENTIFIC REPORTS, 12, 7777 (2022). (DOI: 10.1038/s41598-022-11883-5) (abstract)
Legendre-Fenchel transforms capture layering transitions in porous media, O Galteland and E Bering and K Kristiansen and D Bedeaux and S Kjelstrup, NANOSCALE ADVANCES, 4, 2660-2670 (2022). (DOI: 10.1039/d1na00846c) (abstract)
Molecular dynamics simulations on the mechanical properties of gyroidal bicontinuous Cu/Ni nanocomposites, JJ Li and J Li and QY Zhao and R Xia, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 18, 4738-4747 (2022). (DOI: 10.1016/j.jmrt.2022.04.142) (abstract)
Mesoscopic simulations of inertial drag enhancement and polymer migration in viscoelastic solutions flowing around a confined array of cylinders, DN Simavilla and M Ellero, JOURNAL OF NON-NEWTONIAN FLUID MECHANICS, 305, 104811 (2022). (DOI: 10.1016/j.jnnfm.2022.104811) (abstract)
Coupling lattice model and many-body dissipative particle dynamics to make elastocapillary simulation simple, C Chen and T Zhang, EXTREME MECHANICS LETTERS, 54, 101741 (2022). (DOI: 10.1016/j.eml.2022.101741) (abstract)
Atomistic thermodynamics and kinetics of dicalcium silicate dissolution, Y Tao and S Zare and FZ Wang and MJA Qomi, CEMENT AND CONCRETE RESEARCH, 157, 106833 (2022). (DOI: 10.1016/j.cemconres.2022.106833) (abstract)
Molecular dynamics simulations on AlCl3-LiCl molten salt with deep learning potential, M Bu and WS Liang and GM Lu, COMPUTATIONAL MATERIALS SCIENCE, 210, 111494 (2022). (DOI: 10.1016/j.commatsci.2022.111494) (abstract)
Topological understanding of thermal conductivity in synthetic slag melts for energy recovery: An experimental and molecular dynamic simulation study, J Yang and Z Wang and I Sohn, ACTA MATERIALIA, 234, 118014 (2022). (DOI: 10.1016/j.actamat.2022.118014) (abstract)
Strain-tuning of transport gaps and semiconductor-to-conductor phase transition in twinned graphene, F Arca and JP Mendez and M Ortiz and MP Ariza, ACTA MATERIALIA, 234, 117987 (2022). (DOI: 10.1016/j.actamat.2022.117987) (abstract)
Mechanically Robust Irradiation, Atomic Oxygen, and Static-Durable CrOx/CuNi Coatings on Kapton Serving as Space Station Solar Cell Arrays, YF Zhang and Q Li and H Yuan and WQ Yan and SNA Chen and ML Qiu and B Liao and L Chen and X Ouyang and X Zhang and MJ Ying, ACS APPLIED MATERIALS & INTERFACES, 14, 21461-21473 (2022). (DOI: 10.1021/acsami.2c03123) (abstract)
Shock compression of nanoporous silicon carbide at high strain rate, ZC Chen and XQ Zhang and WH Li and XH Yao, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 224, 107320 (2022). (DOI: 10.1016/j.ijmecsci.2022.107320) (abstract)
Insights into Mass Transfer Barriers in Metal-Organic Frameworks, BC Bukowski and FA Son and YW Chen and L Robison and T Islamoglu and RQ Snurr and OK Farha, CHEMISTRY OF MATERIALS, 34, 4134-4141 (2022). (DOI: 10.1021/acs.chemmater.2c00462) (abstract)
Modeling the Structural Heterogeneity of Vicinal Silanols and Its Effects on TiCl4 Grafting onto Amorphous Silica, SA Khan and SM Godahewa and PN Wimalasiri and WH Thompson and SL Scott and B Peters, CHEMISTRY OF MATERIALS, 34, 3920-3930 (2022). (DOI: 10.1021/acs.chemmater.1c04016) (abstract)
Molecular dynamics simulation of perforation of graphene under impact by fullerene projectiles, Y Zhang and Y Qiu and FZ Niu and AS Ademiloye, MATERIALS TODAY COMMUNICATIONS, 31, 103642 (2022). (DOI: 10.1016/j.mtcomm.2022.103642) (abstract)
Accurate Sequence-Dependent Coarse-Grained Model for Conformational and Elastic Properties of Double-Stranded DNA, S Assenza and R Perez, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 3239-3256 (2022). (DOI: 10.1021/acs.jctc.2c00138) (abstract)
Size-and-Shape Space Gaussian Mixture Models for StructuralClustering of Molecular Dynamics Trajectories, H Klem and GM Hocky and M McCullagh, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 3218-3230 (2022). (DOI: 10.1021/acs.jctc.1c01290) (abstract)
SPICA Force Field for Proteins and Peptides, S Kawamoto and HH Liu and Y Miyazaki and S Seo and M Dixit and R DeVane and C MacDermaid and G Fiorin and ML Klein and W Shinoda, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 3204-3217 (2022). (DOI: 10.1021/acs.jctc.1c01207) (abstract)
All-Atom Simulation Method for Zeeman Alignment and DipolarAssembly of Magnetic Nanoparticles, AU Mahmood and YG Yingling, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 3122-3135 (2022). (DOI: 10.1021/acs.jctc.1c01253) (abstract)
Effects of Degrees of Freedom on Calculating Diffusion Properties in Nanoporous Materials, HL Xu and R Cabriolu and B Smit, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2826-2835 (2022). (DOI: 10.1021/acs.jctc.2c00094) (abstract)
Irradiation-induced toughening of calcium aluminoborosilicate glasses, XT Ren and T Du and HB Peng and LR Jensen and CAN Biscio and L Fajstrup and M Bauchy and MM Smedskjaer, MATERIALS TODAY COMMUNICATIONS, 31, 103649 (2022). (DOI: 10.1016/j.mtcomm.2022.103649) (abstract)
Cooperative antimicrobial action of melittin on lipid membranes: A coarse-grained molecular dynamics study, Y Miyazaki and W Shinoda, BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 1864, 183955 (2022). (DOI: 10.1016/j.bbamem.2022.183955) (abstract)
Competitive adsorption of asphaltene and n-heptane on quartz surfaces and its effect on crude oil transport through nanopores, XY Hong and H Yu and HY Xu and XQ Wang and X Jin and HA Wu and FC Wang, JOURNAL OF MOLECULAR LIQUIDS, 359, 119312 (2022). (DOI: 10.1016/j.molliq.2022.119312) (abstract)
A new method for computing the anisotropic free energy of the crystal- melt interface, LK Wu and BQ Fu and L Wang and L Liu and GC Hu and B Xu and YL Zhang and J Liu, COMPUTATIONAL MATERIALS SCIENCE, 210, 111481 (2022). (DOI: 10.1016/j.commatsci.2022.111481) (abstract)
Gas Adsorption in Zeolite and Thin Zeolite Layers: Molecular Simulation, Experiment, and Adsorption Potential Theory, W Kellouai and P Judeinstein and M Plazanet and S Baudoin and M Drobek and A Julbe and B Coasne, LANGMUIR, 38, 5428-5438 (2022). (DOI: 10.1021/acs.langmuir.1c03420) (abstract)
Molecular Dynamics Predictions of Shock-Induced Pore Collapse in (010)-Oriented beta-HMX: Effects of Sample Thickness and Transverse Orientation, and Run-To-Run Variability among Statistically Equivalent Samples, PH Zhao and D Perera and T Sewell, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202200030 (2022). (DOI: 10.1002/prep.202200030) (abstract)
Unveiling the grain boundary-related effects on the incipient plasticity and dislocation behavior in nanocrystalline CrCoNi medium- entropy alloy, S Sun and Y Yang and CX Han and GX Sun and Y Chen and HX Zong and JJ Hu and S Han and XZ Liao and XD Ding and JS Lian, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 127, 98-107 (2022). (DOI: 10.1016/j.jmst.2022.02.041) (abstract)
Atomistically calibrated Tsai-Wu criterion for orthotropic layered 2D materials and interpreting accuracy-A study on failure of hBN, S Lahkar and KM Reddy, MECHANICS OF MATERIALS, 170, 104345 (2022). (DOI: 10.1016/j.mechmat.2022.104345) (abstract)
Mechanical properties of 2D materials: A review on molecular dynamics based nanoindentation simulations, L Patra and R Pandey, MATERIALS TODAY COMMUNICATIONS, 31, 103623 (2022). (DOI: 10.1016/j.mtcomm.2022.103623) (abstract)
Computational insight into the grain boundary structure and atomic mobility in metallic lithium, AV Sergeev and AA Rulev and YO Kondratyeva and LV Yashina, ACTA MATERIALIA, 233, 117988 (2022). (DOI: 10.1016/j.actamat.2022.117988) (abstract)
Competing Effects of Hydration and Cation Complexation in Single-Chain Alginate, ZJ Li and S Srebnik and OJ Rojas, BIOMACROMOLECULES, 23, 1949-1957 (2022). (DOI: 10.1021/acs.biomac.1c01591) (abstract)
From stacking fault to phase transformation: A quantitative model of plastic deformation of CoCrFeMnNi under different strain rates, ZP Zhang and JX Kou and LQ Chen and JY Guo and XY Duan and B Shan and XB Duan, INTERMETALLICS, 146, 107585 (2022). (DOI: 10.1016/j.intermet.2022.107585) (abstract)
Dynamics of Topology-dependent Water Purification by Siliceous Zeolite Membranes, SSM Khadem and AH Mashhadzadeh and F Yousefi and SM Sajadi and S Habibzadeh and MT Munir and N Rabiee and RS Varma and M Badawi and EC Lima and MR Saeb, JOURNAL OF MOLECULAR LIQUIDS, 359, 119250 (2022). (DOI: 10.1016/j.molliq.2022.119250) (abstract)
Discovery of High-Performing Metal-Organic Frameworks for On-Board Methane Storage and Delivery via LNG-ANG Coupling: High-Throughput Screening, Machine Learning, and Experimental Validation, SY Kim and S Han and S Lee and JH Kang and S Yoon and W Park and MW Shin and J Kim and YG Chung and YS Bae, ADVANCED SCIENCE, 9, 2201559 (2022). (DOI: 10.1002/advs.202201559) (abstract)
A Simple Surface Treatment for Mg to Gain Enhanced Resistance to Corrosion and Corrosive Wear by Hammering Al Powder-Covered Mg Substrate, AQ He and YQ Tang and MY Wu and DL Chen and DY Li, ADVANCED MATERIALS INTERFACES, 9, 2200087 (2022). (DOI: 10.1002/admi.202200087) (abstract)
Molecular dynamics simulation of ion-implanted single-crystal 3C-SiC nano-indentation, WL Wu and Y Hu and XS Meng and JB Dai and HF Dai, JOURNAL OF MANUFACTURING PROCESSES, 79, 356-368 (2022). (DOI: 10.1016/j.jmapro.2022.04.071) (abstract)
Atomic transport properties of silicon melt at high temperature, JP Luo and CY Zhou and QH Li and YS Lin and LJ Liu, JOURNAL OF CRYSTAL GROWTH, 590, 126701 (2022). (DOI: 10.1016/j.jcrysgro.2022.126701) (abstract)
Melted and recrystallized holey-graphene-reinforced aluminum composites: Structure, elasticity and strength, C Guarda and B Faria and N Silvestre and JNC Lopes and NM Pugno, COMPOSITE STRUCTURES, 292, 115679 (2022). (DOI: 10.1016/j.compstruct.2022.115679) (abstract)
Graphene coated 3C-SiC with improved irradiation resistance and enhanced heat conduction property after collision cascade, XN Huang and J Guo and YN Yue, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 194, 122988 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122988) (abstract)
Micro-damage evolution under intensive dynamic loading and its influence on constitutive and state equations for nanocrystalline NiTi alloy through molecular dynamics, YH Cui and XG Zeng and JF Xiao and F Wang, JOURNAL OF APPLIED PHYSICS, 131, 174301 (2022). (DOI: 10.1063/5.0087504) (abstract)
Interfacial thermal resistance in polymer composites: a molecular dynamic perspective, LJ Song and YC Zhang and J Zhan and Y An and WM Yang and J Tan and LS Cheng, MOLECULAR SIMULATION, 48, 902-925 (2022). (DOI: 10.1080/08927022.2022.2071874) (abstract)
Structure/property relationship of semicrystalline polymers during tensile deformation: a molecular dynamics approach, C Li and YR Shang and JQ Li and SC Jiang, COLLOID AND POLYMER SCIENCE, 300, 675-689 (2022). (DOI: 10.1007/s00396-022-04975-1) (abstract)
Dynamic penetration behaviors of single/multi-layer graphene using nanoprojectile under hypervelocity impact, WF Sun and T Zhang and J Jiang and PW Chen, SCIENTIFIC REPORTS, 12, 7440 (2022). (DOI: 10.1038/s41598-022-11497-x) (abstract)
A hierarchical multiscale model of heat transfer between nano-alumina powder and noble gases, J Thoudam and P Kulkarni and D Sundaram, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 179, 107663 (2022). (DOI: 10.1016/j.ijthermalsci.2022.107663) (abstract)
Multiscale modeling of process-induced residual deformation on carbon- fiber-reinforced plastic laminate from quantum calculation to laminate scale finite-element analysis, Y Kawagoe and K Kawai and Y Kumagai and K Shirasu and G Kikugawa and T Okabe, MECHANICS OF MATERIALS, 170, 104332 (2022). (DOI: 10.1016/j.mechmat.2022.104332) (abstract)
The effect of pressure-promoted thermal rejuvenation on the fracture energy of metallic glasses, H Li and CG Jin and ZD Sha, JOURNAL OF NON- CRYSTALLINE SOLIDS, 590, 121674 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121674) (abstract)
Enhanced photodegradation of dimethoxybenzene isomers in/on ice compared to in aqueous solution, T Hullar and T Tran and ZK Chen and F Bononi and O Palmer and D Donadio and C Anastasio, ATMOSPHERIC CHEMISTRY AND PHYSICS, 22, 5943-5959 (2022). (DOI: 10.5194/acp-22-5943-2022) (abstract)
Machine Learning Interatomic Potential for High-Throughput Screening of High-Entropy Alloys, A Pandey and J Gigax and R Pokharel, JOM, 74, 2908-2920 (2022). (DOI: 10.1007/s11837-022-05306-z) (abstract)
Viscous peeling of a nanosheet, A Agrawal and S Gravelle and C Kamal and L Botto, SOFT MATTER, 18, 3967-3980 (2022). (DOI: 10.1039/d1sm01743h) (abstract)
Investigating the quasi-liquid layer on ice surfaces: a comparison of order parameters, JH Shi and M Fulford and H Li and M Marzook and M Reisjalali and M Salvalaglio and C Molteni, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 12476-12487 (2022). (DOI: 10.1039/d2cp00752e) (abstract)
Guided fractures in graphene mechanical diode-like structures, LC Felix and DS Galvao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 13905-13910 (2022). (DOI: 10.1039/d2cp01207c) (abstract)
Quantum Simulations of Vibrational Strong Coupling via Path Integrals, TE Li and A Nitzan and S Hammes-Schiffer and JE Subotnik, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 3890-3895 (2022). (DOI: 10.1021/acs.jpclett.2c00613) (abstract)
Angle-dependence of ADF-STEM intensities for chemical analysis of InGaN/GaN, T Grieb and FF Krause and K Mueller-Caspary and JP Ahl and M Schowalter and O Oppermann and J Hertkorn and K Engl and A Rosenauer, ULTRAMICROSCOPY, 238, 113535 (2022). (DOI: 10.1016/j.ultramic.2022.113535) (abstract)
Revealing the mechanisms for inactive rolling and wear behaviour on chemical mechanical planarization, VT Nguyen and TH Fang, APPLIED SURFACE SCIENCE, 595, 153524 (2022). (DOI: 10.1016/j.apsusc.2022.153524) (abstract)
Failure life prediction for carbon nanotubes, Z Zhang and ZP Xu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 164, 104907 (2022). (DOI: 10.1016/j.jmps.2022.104907) (abstract)
Thermal conductivity of materials based on interfacial atomic mixing, YG Liu and XQ Xue and JW Zhang and GL Ren, ACTA PHYSICA SINICA, 71, 093102 (2022). (DOI: 10.7498/aps.71.20211451) (abstract)
Coupling of an IOT wear sensor and numerical modelling in predicting wear evolution of a slurry pump, JY Qin and W Chen, POWDER TECHNOLOGY, 404, 117453 (2022). (DOI: 10.1016/j.powtec.2022.117453) (abstract)
Reactive molecular simulation of shockwave propagation in calcium- silicate-hydrate gels, V Bihani and A Yadav and NMA Krishnan, JOURNAL OF NON-CRYSTALLINE SOLIDS, 590, 121677 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121677) (abstract)
Reactive molecular dynamics and DFT simulations of FTDO explosive, RFB Goncalves and A Kuznetsov and BT Rocco and LR Jr and JAFF Rocco, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1212, 113723 (2022). (DOI: 10.1016/j.comptc.2022.113723) (abstract)
Revealing the Anticorrelation Behavior Mechanism between the Grotthuss and Vehicular Diffusions for Proton Transport in Concentrated Acid Solutions, T Mabuchi, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 3319-3326 (2022). (DOI: 10.1021/acs.jpcb.1c09742) (abstract)
Effect of polymer structure and chemistry on viscosity index, thickening efficiency, and traction coefficient of lubricants, P Panwar and E Schweissinger and S Maier and S Hilf and S Sirak and A Martini, JOURNAL OF MOLECULAR LIQUIDS, 359, 119215 (2022). (DOI: 10.1016/j.molliq.2022.119215) (abstract)
Molecular dynamics simulation of thermophysical properties of binary RP-3 surrogate fuel mixtures containing trimethylbenzene, n-decane, and n-dodecane, XM Yang and JW Tao and Q Liu and XZ Zhang and BY Cao, JOURNAL OF MOLECULAR LIQUIDS, 359, 119258 (2022). (DOI: 10.1016/j.molliq.2022.119258) (abstract)
Role of Atomic Structure on Exciton Dynamics and Photoluminescence in NIR Emissive InAs/InP/ZnSe Quantum Dots, MJ Enright and D Jasrasaria and MM Hanchard and DR Needell and ME Phelan and D Weinberg and BE McDowell and HW Hsiao and H Akbari and M Kottwitz and MM Potter and J Wong and JM Zuo and HA Atwater and E Rabani and RG Nuzzo, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 7576-7587 (2022). (DOI: 10.1021/acs.jpcc.2c01499) (abstract)
Rationalizing the Effect of Shape and Size in Nanoparticle-Based Glues, KY Xie and XX Gao and CC Xiao and N Molinari and S Angioletti- Uberti, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 7517-7528 (2022). (DOI: 10.1021/acs.jpcc.2c00461) (abstract)
The generalized continuous multiple step (GCMS) potential: model systems and benchmarks, J Munguia-Valadez and MA Chavez-Rojo and EJ Sambriski and JA Moreno-Razo, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 184002 (2022). (DOI: 10.1088/1361-648X/ac4fe8) (abstract)
Dynamic observation of dendrite growth on lithium metal anode during battery charging/discharging cycles, HG Lee and SY Kim and JS Lee, NPJ COMPUTATIONAL MATERIALS, 8, 103 (2022). (DOI: 10.1038/s41524-022-00788-6) (abstract)
Molecular dynamics inferred transfer learning models for finite-strain hyperelasticity of monoclinic crystals: Sobolev training and validations against physical constraints, NN Vlassis and PH Zhao and R Ma and T Sewell and WC Sun, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 123, 3922-3949 (2022). (DOI: 10.1002/nme.6992) (abstract)
Understanding the rheology of nanocontacts, A Khosravi and A Laine and A Vanossi and J Wang and A Siria and E Tosatti, NATURE COMMUNICATIONS, 13, 2428 (2022). (DOI: 10.1038/s41467-022-30096-y) (abstract)
Fast evaluation technique for the shear viscosity and ionic conductivity of electrolyte solutions, T Baba and S Kajita and T Shiga and N Ohba, SCIENTIFIC REPORTS, 12, 7291 (2022). (DOI: 10.1038/s41598-022-10704-z) (abstract)
Hydriding pathway for Ni nanoparticles: Computational characterization provides insights into the nanoparticle size and facet effect on layer- by-layer subsurface hydride formation, S Rana and N Masli and DS Monder and A Chatterjee, COMPUTATIONAL MATERIALS SCIENCE, 210, 111482 (2022). (DOI: 10.1016/j.commatsci.2022.111482) (abstract)
First-Principles Study on the Impact of Stress on Depassivation of Defects at a-SiO2/Si Interfaces, X Liu and Y Liu and HR Zhu and XH Liu and WL Zhang and X Zuo, FRONTIERS IN MATERIALS, 9, 872837 (2022). (DOI: 10.3389/fmats.2022.872837) (abstract)
Unveiling the mechanism of the triethyl phosphate hydrolysis reaction in the synthesis of the sol-gel-derived 58S bioactive glass, OMVM Bueno and MA San-Miguel and CA Bertran and EZ da Silva and JH Lopes, MATERIALS TODAY CHEMISTRY, 24, 100929 (2022). (DOI: 10.1016/j.mtchem.2022.100929) (abstract)
An atomistic study of self-accommodation martensite morphologies and microstructure evolution during forward and reverse martensitic transformations in single crystal and bicrystal NiTi alloys, S Liu and C Ke and S Cao and X Ma and Z Zhao and Y Li and X Zhang, COMPUTATIONAL MATERIALS SCIENCE, 210, 111455 (2022). (DOI: 10.1016/j.commatsci.2022.111455) (abstract)
A spatial upscaling method for describing the three-body potential of a diamond lattice structure, B Goh and J Choi, APPLIED MATHEMATICAL MODELLING, 108, 502-511 (2022). (DOI: 10.1016/j.apm.2022.04.011) (abstract)
Unusual High Hardness and Load-Dependent Mechanical Characteristics of Hydrogenated Carbon-Nitrogen Hybrid Films, N Dwivedi and K Balasubramanian and R Sahu and S Manna and S Banik and C Dhand and R Kumar and SAR Hashmi and AK Srivastava and MSM Saifullah and SKRS Sankaranarayanan, ACS APPLIED MATERIALS & INTERFACES, 14, 20220-20229 (2022). (DOI: 10.1021/acsami.2c01508) (abstract)
A Qualitative Study of the Disorder Effect on the Phonon Transport in a Two-Dimensional Graphene/h-BN Heterostructure, YN Liu and WN Ren and M An and L Dong and L Gao and XX Shai and TT Wei and LR Nie and SQ Hu and CH Zeng, FRONTIERS IN MATERIALS, 9, 913764 (2022). (DOI: 10.3389/fmats.2022.913764) (abstract)
Counterion distribution around a polyelectrolyte confined in a metal- organic framework, LX Xie and KY Chan and VCY Li, MOLECULAR SIMULATION, 48, 926-934 (2022). (DOI: 10.1080/08927022.2022.2068797) (abstract)
Probabilistic investigation of temperature-dependent vibrational behavior of hetero-nanotubes, A Roy and KK Gupta and S Dey, APPLIED NANOSCIENCE, 12, 2077-2089 (2022). (DOI: 10.1007/s13204-022-02487-6) (abstract)
Molecular dynamics and density functional theory study on the potassium distribution and lattice thermal conductivity of KxRhO2, YS Yu and YJ Zhai and J Zhou, PHYSICS LETTERS A, 441, 128151 (2022). (DOI: 10.1016/j.physleta.2022.128151) (abstract)
Superhydrophobic Carbon Nanotube Network Membranes for Membrane Distillation: High-Throughput Performance and Transport Mechanism, CY Sun and Q Lyu and YR Si and TZ Tong and LC Lin and FL Yang and CY Tang and YC Dong, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 56, 5775-5785 (2022). (DOI: 10.1021/acs.est.1c08842) (abstract)
Accelerated causal Green?s function molecular dynamics, VR Coluci and SO Dantas and VK Tewary, COMPUTER PHYSICS COMMUNICATIONS, 277, 108378 (2022). (DOI: 10.1016/j.cpc.2022.108378) (abstract)
Universal density of low-frequency states in silica glass at finite temperatures, R Guerra and S Bonfanti and I Procaccia and S Zapperi, PHYSICAL REVIEW E, 105, 054104 (2022). (DOI: 10.1103/PhysRevE.105.054104) (abstract)
Reactive Molecular Dynamics Calculation and Ignition Delay Test of the Mixture of an Additive and 2-Azido-N,N-dimethylethanamine with Dinitrogen Tetroxide, JS Zhao and ZY Huang and GF Jin and MN Gao and HX Zhu, ACS OMEGA, 7, 14527-14534 (2022). (DOI: 10.1021/acsomega.1c05869) (abstract)
Molecular Insights into the Interfacial Properties of Cellulose Surfaces with Varying Types of Ionic Liquid Epoxies, F Rahmani and MA Pasquinelli, ACS APPLIED POLYMER MATERIALS, 4, 3734-3742 (2022). (DOI: 10.1021/acsapm.2c00243) (abstract)
Interfacial characteristics and their impact on the indentation behavior of CuTa/CuTa amorphous/amorphous nanolaminates, DQ Doan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 223, 107297 (2022). (DOI: 10.1016/j.ijmecsci.2022.107297) (abstract)
Effect of the content and strength of hard segment on the viscoelasticity of the polyurethane elastomer: insights from molecular dynamics simulation, YM Wang and RB Ma and HX Li and SK Hu and YY Gao and L Liu and XY Zhao and LQ Zhang, SOFT MATTER, 18, 4090-4101 (2022). (DOI: 10.1039/d2sm00463a) (abstract)
Effect of defects and boundary conditions on the vibrational behavior of carbon nanotube and graphene: A molecular dynamics perspective, D Bedi and S Sharma and SK Tiwari and S Ajori, DIAMOND AND RELATED MATERIALS, 126, 109052 (2022). (DOI: 10.1016/j.diamond.2022.109052) (abstract)
The superior effect of edge functionalization relative to basal plane functionalization of graphene in enhancing the thermal conductivity of polymer-graphene nanocomposites - a combined molecular dynamics and Green's functions study, R Muthaiah and F Tarannum and S Danayat and RS Annam and AS Nayal and N Yedukondalu and J Garg, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 14640-14650 (2022). (DOI: 10.1039/d2cp00146b) (abstract)
Molecular dynamics study of radiation effects on tritium diffusion in zirconium tritides ( 8-ZrT (2-x) ), R Skelton and C Nowak and X Zhou and RA Karnesky, JOURNAL OF NUCLEAR MATERIALS, 565, 153765 (2022). (DOI: 10.1016/j.jnucmat.2022.153765) (abstract)
Molecular Insights into the Structure and Property Variation of the Pressure-Induced Solid Electrolyte Interphase on a Lithium Metal Anode, MY Zhou and C Feng and RY Xiong and LH Li and TL Huang and MY Li and Y Zhang and HM Zhou, ACS APPLIED MATERIALS & INTERFACES, 14, 24875-24885 (2022). (DOI: 10.1021/acsami.2c02584) (abstract)
A semi-empirical re-evaluation of the influence of state on elastic stiffness in granular materials, DY Liu and T Morimoto and JAH Carraro and C O'Sullivan, GRANULAR MATTER, 24, 56 (2022). (DOI: 10.1007/s10035-022-01215-9) (abstract)
Shockwaves in Jammed Ductile Granular Media, RDJI Fonseka and A Awasthi and J Lambros and PH Geubelle, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 89, 051003 (2022). (DOI: 10.1115/1.4053622) (abstract)
Revisiting the hydroxylation phenomenon of SiO2: a study through "hard- hard" and "soft-soft" interactions, OP Gomes and JPC Rheinheimer and LFG Dias and A Batagin-Neto and PN Lisboa, JOURNAL OF MOLECULAR MODELING, 28, 115 (2022). (DOI: 10.1007/s00894-022-05107-w) (abstract)
Molecular dynamics simulation study of NH4+ and NH2- in liquid ammonia: interaction potentials, structural and dynamical properties, T Wonglakhon and D Zahn, JOURNAL OF MOLECULAR MODELING, 28, 127 (2022). (DOI: 10.1007/s00894-022-05110-1) (abstract)
A molecular dynamics study of laser-excited gold, JM Molina and TG White, MATTER AND RADIATION AT EXTREMES, 7, 036901 (2022). (DOI: 10.1063/5.0073217) (abstract)
Nanoscale fluid pumping using a symmetric temperature gradient: a molecular dynamics study, M Sahebi and AR Azimian, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 26, 84-94 (2022). (DOI: 10.1080/15567265.2022.2070561) (abstract)
The effects of initial rejuvenation on the cold joining behavior of Cu60Zr40 metallic glass, DO Bokov and W Suksatan and G Widjaja and A Khoiri and MZ Mahmoud and ZI Al Mashhadani and AH Jabbar and S Chupradit and H Abbas and MM Kadhim and A Surendar and YF Mustafa, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 455 (2022). (DOI: 10.1007/s00339-022-05617-7) (abstract)
Probing the nonequilibrium dynamics of stress, orientation, and entanglements in polymer melts with orthogonal interrupted shear simulations, MAG Cunha and PD Olmsted and MO Robbins, JOURNAL OF RHEOLOGY, 66, 619-637 (2022). (DOI: 10.1122/8.0000407) (abstract)
A Multi-Scale Simulation Study of Irradiation Swelling of Silicon Carbide, CY Yin and BQ Fu and YJ Jiao and ZG Duan and L Wu and Y Zou and SC Liu, MATERIALS, 15, 3008 (2022). (DOI: 10.3390/ma15093008) (abstract)
Density Scaling of Translational and Rotational Molecular Dynamics in a Simple Ellipsoidal Model near the Glass Transition, K Liszka and A Grzybowski and K Koperwas and M Paluch, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 4546 (2022). (DOI: 10.3390/ijms23094546) (abstract)
Molecular Dynamics Simulation of Bulk Cu Material under Various Factors, DN Trong and VC Long and S Talu, APPLIED SCIENCES-BASEL, 12, 4437 (2022). (DOI: 10.3390/app12094437) (abstract)
Structure, Properties, and Phase Transformations of Water Nanoconfined between Brucite-like Layers: The Role of Wall Surface Polarity, AA Tsukanov and EV Shilko and M Popov, MATERIALS, 15, 3043 (2022). (DOI: 10.3390/ma15093043) (abstract)
A Machine Learning Framework to Predict the Tensile Stress of Natural Rubber: Based on Molecular Dynamics Simulation Data, YD Huang and QH Chen and ZY Zhang and K Gao and AW Hu and YN Dong and J Liu and LH Cui, POLYMERS, 14, 1897 (2022). (DOI: 10.3390/polym14091897) (abstract)
Competition between Sliding and Peeling of Graphene Nanoribbons under Horizontal Drag, RY Li and F Xu, MATERIALS, 15, 3284 (2022). (DOI: 10.3390/ma15093284) (abstract)
Relating Dry Friction to Interdigitation of Surface Passivation Species: A Molecular Dynamics Study on Amorphous Carbon, K Falk and T Reichenbach and K Gkagkas and M Moseler and G Moras, MATERIALS, 15, 3247 (2022). (DOI: 10.3390/ma15093247) (abstract)
Molecular insight of the interface evolution of silicon carbide under hyperthermal atomic oxygen impact, ZL Cui and J Zhao and GC Yao and ZH Li and DS Wen, PHYSICS OF FLUIDS, 34, 052101 (2022). (DOI: 10.1063/5.0092005) (abstract)
Equilibrium and non-equilibrium molecular dynamics approaches for the linear viscoelasticity of polymer melts, O Adeyemi and SP Zhu and L Xi, PHYSICS OF FLUIDS, 34, 053107 (2022). (DOI: 10.1063/5.0090540) (abstract)
Anisotropic Combustion of Aluminum Nanoparticles in Carbon Dioxide and Water Flows, XY Chang and DP Chen and QZ Chu, JOURNAL OF THERMAL SCIENCE, 31, 867-881 (2022). (DOI: 10.1007/s11630-022-1614-9) (abstract)
Effect of Polymer Drag Reducer on Rheological Properties of Rocket Kerosene Solutions, XD Guo and XJ Chen and WJ Zhou and JJ Wei, MATERIALS, 15, 3343 (2022). (DOI: 10.3390/ma15093343) (abstract)
Investigation of the Redox Potential of Lithium and Its Dissolution in the LiCl-KCl Eutectic, J Zhao and YY Wang and GM Lu, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, 056517 (2022). (DOI: 10.1149/1945-7111/ac6e0c) (abstract)
Elucidating the role of network topology dynamics on the coil-stretch transition hysteresis in extensional flow of entangled polymer melts, M Boudaghi and MHN Seddashti and BJ Edwards and B Khomami, JOURNAL OF RHEOLOGY, 66, 551-569 (2022). (DOI: 10.1122/8.0000422) (abstract)
ELECTROCHEMICAL, DFT AND MULTISCALE SIMULATION STUDIES ON SELF- ASSEMBLED FILMS OF 2-AMINO-4-METHYL-PYRIDINE INHIBITOR FOR COPPER METAL CORROSION PROTECTION IN 3.5% NaCl MEDIUM, J Balaji and S Ghoreishiamiri and PB Raja and TH Oh and MG Sethuraman, SURFACE REVIEW AND LETTERS, 29, 2250059 (2022). (DOI: 10.1142/S0218625X22500597) (abstract)
Effect of void size and Mg contents on plastic deformation behaviors of Al-Mg alloy with pre-existing void: Molecular dynamics study, N Wei and AQ Shi and ZH Li and BX Ou and SH Zhao and JH Zhao, CHINESE PHYSICS B, 31, 066203 (2022). (DOI: 10.1088/1674-1056/ac4a74) (abstract)
Two orthorhombic superhard carbon allotropes: Hcc-C-14 and DHcc-C-20, S Ghorbanali and E Zaminpayma and H Mobarakinia, DIAMOND AND RELATED MATERIALS, 126, 109065 (2022). (DOI: 10.1016/j.diamond.2022.109065) (abstract)
Molecular dynamics simulations of mechanical properties of epoxy-amine: Cross-linker type and degree of conversion effects, YQ Zhang and H Yang and YG Sun and XR Zheng and YF Guo, CHINESE PHYSICS B, 31, 064209 (2022). (DOI: 10.1088/1674-1056/ac3cab) (abstract)
Atomistic Investigation on the Strengthening Mechanism of Single Crystal Ni-Based Superalloy under Complex Stress States, B Xie and XY Wang and YS Fan and RZ Li, METALS, 12, 889 (2022). (DOI: 10.3390/met12050889) (abstract)
The Role of Grain Boundaries in the Corrosion Process of Fe Surface: Insights from ReaxFF Molecular Dynamic Simulations, ZG Xiao and Y Huang and ZX Liu and WY Hu and QT Wang and CW Hu, METALS, 12, 876 (2022). (DOI: 10.3390/met12050876) (abstract)
Effect of Radiation Defects on Thermo-Mechanical Properties of UO2 Investigated by Molecular Dynamics Method, ZQ Wang and MS Yu and C Yang and XH Long and N Gao and ZW Yao and LM Dong and XL Wang, METALS, 12, 761 (2022). (DOI: 10.3390/met12050761) (abstract)
Effect of Stress on Irradiation Responses of Highly Oriented Pyrolytic Graphite, ZH Hu and D Chen and S Kim and R Chauhan and YC Li and L Shao, MATERIALS, 15, 3415 (2022). (DOI: 10.3390/ma15103415) (abstract)
Molecular Dynamics Simulation of Chip Morphology in Nanogrinding of Monocrystalline Nickel, XC Wei and XW Wang and DF Qu and ZX Zhu and WH Chen and WB Chen and TZ Shi and B Peng, COATINGS, 12, 647 (2022). (DOI: 10.3390/coatings12050647) (abstract)
Microstructure Evolution and Its Correlation with Performance in Nitrogen-Containing Porous Carbon Prepared by Polypyrrole Carbonization: Insights from Hybrid Calculations, SS Li and F Bian and XG Wu and LL Sun and HW Yang and XY Meng and GW Qin, MATERIALS, 15, 3705 (2022). (DOI: 10.3390/ma15103705) (abstract)
Exploration of Entropy Pair Functional Theory, CC Sluss and J Pittman and DM Nicholson and DJ Keffer, ENTROPY, 24, 603 (2022). (DOI: 10.3390/e24050603) (abstract)
Monazite-Type SmPO4 as Potential Nuclear Waste Form: Insights into Radiation Effects from Ion-Beam Irradiation and Atomistic Simulations, JM Leys and YQ Ji and M Klinkenberg and PM Kowalski and H Schlenz and S Neumeier and D Bosbach and G Deissmann, MATERIALS, 15, 3434 (2022). (DOI: 10.3390/ma15103434) (abstract)
Solute Diffusivity and Local Free Volume in Cross-Linked Polymer Network: Implication of Optimizing the Conductivity of Polymer Electrolyte, YC Tsai and CC Chiu, POLYMERS, 14, 2061 (2022). (DOI: 10.3390/polym14102061) (abstract)
Molecular Dynamics Simulations of Xe Behaviors at the Grain Boundary in UO2, YP Xia and Z Wang and L Wang and YC Chen and ZX Liu and QQ Wang and L Wu and HQ Deng, METALS, 12, 763 (2022). (DOI: 10.3390/met12050763) (abstract)
Transformations of the Microstructure and Phase Compositions of Titanium Alloys during Ultrasonic Impact Treatment Part II: Ti-6Al-4V Titanium Alloy, A Panin and A Dmitriev and A Nikonov and O Perevalova and L Kazantseva and A Bakulin and S Kulkova, METALS, 12, 732 (2022). (DOI: 10.3390/met12050732) (abstract)
CAMDLES: CFD-DEM Simulation of Microbial Communities in Spaceflight and Artificial Microgravity, R An and JA Lee, LIFE-BASEL, 12, 660 (2022). (DOI: 10.3390/life12050660) (abstract)
High-velocity ballistics of twisted bilayer graphene under stochastic disorder, KK Gupta and T Mukhopadhyay and L Roy and S Dey, ADVANCES IN NANO RESEARCH, 12, 529-547 (2022). (DOI: 10.12989/anr.2022.12.5.529) (abstract)
Advanced Self-Healing Asphalt Reinforced by Graphene Structures: An Atomistic Insight, FH Nie and W Jian and D Lau, JOVE-JOURNAL OF VISUALIZED EXPERIMENTS, e63303 (2022). (DOI: 10.3791/63303) (abstract)
Magnetic susceptibility of ferrofluids determined from diffusion coefficient of a tracer, R Peredo-Ortiz and M Hernandez-Contreras, REVISTA MEXICANA DE FISICA, 68, 031003 (2022). (DOI: 10.31349/RevMexFis.68.031003) (abstract)
Atomistic Simulation of Effects of Random Roughness on Nano-cutting Process of y-TiAl Alloy, RC Feng and SZ Yang and ZH Shao and YJ Yao and J Zhang and H Cao and HY Li, RARE METAL MATERIALS AND ENGINEERING, 51, 1650-1659 (2022). (abstract)
Atomistic simulations of the surface severe plastic deformation-induced grain refinement in polycrystalline magnesium: The effect of processing parameters, XY Zhou and H Fu and JH Zhu and XS Yang, JOURNAL OF MAGNESIUM AND ALLOYS, 10, 1242-1255 (2022). (DOI: 10.1016/j.jma.2021.01.009) (abstract)
Density-Diffusion Relationship in Soda-Lime Phosphosilicate, Y Ouldhnini and A Atila and S Ouaskit and A Hasnaoui, JOURNAL OF NON- CRYSTALLINE SOLIDS, 590, 121665 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121665) (abstract)
Atomistic simulation of shear now of linear alkane and polyethylene liquids: A 56-year retrospective, BJ Edwards and MHN Sefiddashti and B Khomami, JOURNAL OF RHEOLOGY, 66, 415-489 (2022). (DOI: 10.1122/8.0000365) (abstract)
Effects of Fe atoms on hardening of a nickel matrix: Nanoindentation experiments and atom-scale numerical modeling, L Kurpaska and FJ Dominguez-Gutierrez and Y Zhang and K Mulewska and H Bei and WJ Weber and A Kosinska and W Chrominski and I Jozwik and R Alvarez-Donado and S Papanikolaou and J Jagielski and M Alava, MATERIALS & DESIGN, 217, 110639 (2022). (DOI: 10.1016/j.matdes.2022.110639) (abstract)
Effect of molybdenum on interfacial properties of titanium carbide reinforced Fe composite, S Cho and J Kim and I Jo and JH Park and J Lee and HU Hong and BH Lee and WR Hwang and DW Suh and SK Lee and SB Lee, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 107, 252-258 (2022). (DOI: 10.1016/j.jmst.2021.08.047) (abstract)
Design and characterization of metallic glass/graphene multilayer with excellent nanowear properties, Q Zhou and DW Luo and DP Hua and WT Ye and S Li and QG Zou and ZQ Chen and HF Wang, FRICTION, 10, 1913-1926 (2022). (DOI: 10.1007/s40544-021-0581-6) (abstract)
Molecular dynamics simulation analysis of the stress around an up- migrating helium bubble under tungsten surface and its bursting, HY Zhang and JZ Sun and YM Wang and MF Qin and T Stirner, MATERIALS TODAY COMMUNICATIONS, 31, 103602 (2022). (DOI: 10.1016/j.mtcomm.2022.103602) (abstract)
Twin interaction with E 11 tilt grain boundaries in BCC Fe : Formation of new grain boundaries, G Sainath and A Nagesha, COMPUTATIONAL MATERIALS SCIENCE, 210, 111449 (2022). (DOI: 10.1016/j.commatsci.2022.111449) (abstract)
Novel atomic-scale graphene metamaterials with broadband electromagnetic wave absorption and ultra-high elastic modulus, BC Luo and LW Wu and D Li and ZL Zhang and XC Yu and GW Li and HZ Song, CARBON, 196, 146-153 (2022). (DOI: 10.1016/j.carbon.2022.04.065) (abstract)
Molecular dynamics studies of grain boundary mobility and anisotropy in BCC ? -uranium, J French and XM Bai, JOURNAL OF NUCLEAR MATERIALS, 565, 153744 (2022). (DOI: 10.1016/j.jnucmat.2022.153744) (abstract)
How coherence is governing diffuson heat transfer in amorphous solids, ZW Zhang and YY Guo and M Bescond and J Chen and M Nomura and S Volz, NPJ COMPUTATIONAL MATERIALS, 8, 96 (2022). (DOI: 10.1038/s41524-022-00776-w) (abstract)
Roles of Mn content and nanovoid defects in the plastic deformation mechanism of Fe-Mn twin crystals from molecular dynamics simulations, Y Jiao and WJ Dan and YS Xu and WG Zhang, JOURNAL OF MATERIALS RESEARCH, 37, 1612-1625 (2022). (DOI: 10.1557/s43578-022-00556-8) (abstract)
Ring mechanism of fast Na+ ion transport in Na2LiFeTeO6: Insight from molecular dynamics simulation, K Sau and T Ikeshoji, PHYSICAL REVIEW MATERIALS, 6, 045406 (2022). (DOI: 10.1103/PhysRevMaterials.6.045406) (abstract)
Atomic simulation of textured silicon carbide surface ultra-precision polishing, XS Meng and WL Wu and BK Liao and HF Dai, CERAMICS INTERNATIONAL, 48, 17034-17045 (2022). (DOI: 10.1016/j.ceramint.2022.02.259) (abstract)
Molecular dynamics study of interfacial load transfer capability in amorphous SiOx films deposited on alumina surfaces, Y Kim and J Choi, CERAMICS INTERNATIONAL, 48, 16649-16655 (2022). (DOI: 10.1016/j.ceramint.2022.02.210) (abstract)
Role of interface on irradiation damage of Cu-diamond composites using classical molecular dynamics simulations, YA Jin and H Huang and YH Zhong and XT Yuan and H Li and D Lou and K Xie and ZX Liu and B Cai and Q Peng, CERAMICS INTERNATIONAL, 48, 16813-16824 (2022). (DOI: 10.1016/j.ceramint.2022.02.232) (abstract)
Atomically resolved TEM imaging of covalently functionalised graphene, C Dolle and P Schweizer and D Dasler and S Gsanger and R Maidl and G Abellan and F Hauke and B Meyer and A Hirsch and E Spiecker, NPJ 2D MATERIALS AND APPLICATIONS, 6, 29 (2022). (DOI: 10.1038/s41699-022-00304-w) (abstract)
A machine-learned interatomic potential for silica and its relation to empirical models, LC Erhard and J Rohrer and K Albe and VL Deringer, NPJ COMPUTATIONAL MATERIALS, 8, 90 (2022). (DOI: 10.1038/s41524-022-00768-w) (abstract)
A coarse-grained model of room-temperature ionic liquids between metal electrodes: a molecular dynamics study, BB Ye and ZG Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 11573-11584 (2022). (DOI: 10.1039/d2cp00166g) (abstract)
Can molecular simulations reliably compare homogeneous and heterogeneous ice nucleation?, D Atherton and A Michaelides and SJ Cox, JOURNAL OF CHEMICAL PHYSICS, 156, 164501 (2022). (DOI: 10.1063/5.0085750) (abstract)
Theory of length-scale dependent relaxation moduli and stress fluctuations in glass-forming and viscoelastic liquids, L Klochko and J Baschnagel and JP Wittmer and H Meyer and O Benzerara and AN Semenov, JOURNAL OF CHEMICAL PHYSICS, 156, 164505 (2022). (DOI: 10.1063/5.0085800) (abstract)
Interfacial thermal conductance between gold and SiO2: A molecular dynamics study, SM Hatam-Lee and F Jabbari and A Rajabpour, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 26, 40-51 (2022). (DOI: 10.1080/15567265.2022.2066585) (abstract)
Interfacial thermal transport between graphene and diamane, Y Hong and JS Kretchmer, JOURNAL OF CHEMICAL PHYSICS, 156, 164703 (2022). (DOI: 10.1063/5.0079462) (abstract)
Enhanced Mobility during Diels-Alder Reaction: Results ofMolecular Simulations, KM Reid and DM Leitner, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 3763-3769 (2022). (DOI: 10.1021/acs.jpclett.2c00886) (abstract)
Nonlinear Elongation Flows in Associating Polymer Melts: From Homogeneous to Heterogeneous Flow, SS Mohottalalage and M Senanayake and JT Clemmer and D Perahia and GS Grest and T O'Connor, PHYSICAL REVIEW X, 12, 021024 (2022). (DOI: 10.1103/PhysRevX.12.021024) (abstract)
Molecular dynamics simulations of ultralow hysteretic behavior in super-elastic shape memory alloys, XF Tao and Y Yang and HX Zong and XD Ding and KY Yu and T Lookman and J Sun, ACTA MATERIALIA, 232, 117973 (2022). (DOI: 10.1016/j.actamat.2022.117973) (abstract)
Stretchy and disordered: Toward understanding fracture in soft network materials via mesoscopic computer simulations, J Tauber and J van der Gucht and S Dussi, JOURNAL OF CHEMICAL PHYSICS, 156, 160901 (2022). (DOI: 10.1063/5.0081316) (abstract)
Dynamical anomalies and structural features of active Brownian particles characterized by two repulsive length scales, J Martin-Roca and R Martinez and F Martinez-Pedrero and J Ramirez and C Valeriani, JOURNAL OF CHEMICAL PHYSICS, 156, 164502 (2022). (DOI: 10.1063/5.0087601) (abstract)
The design of strongly bonded nanoarchitected carbon materials for high specific strength and modulus, SH Liu and K Duan and JA Feng and L Li and XL Wang and YJ Hu and Z Qin, CARBON, 195, 387-394 (2022). (DOI: 10.1016/j.carbon.2022.03.067) (abstract)
Artificial neural network potential for Au-20 clusters based on the first-principles, LZ Cao and YB Guo and WH Han and WW Xu and LW Sai and J Fu, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 174005 (2022). (DOI: 10.1088/1361-648X/ac4f7d) (abstract)
Accelerating molecular dynamics simulations by a hybrid molecular dynamics-continuum mechanical approach, C Bauer and M Ries and S Pfaller, SOFT MATERIALS, 20, 428-443 (2022). (DOI: 10.1080/1539445X.2022.2061513) (abstract)
Molecular dynamic simulation of prenucleation of apatite at a type I collagen template: ion association and mineralization control, ZY Xue and X Wang and DG Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 11370-11381 (2022). (DOI: 10.1039/d2cp00168c) (abstract)
High-temperature and high-pressure plastic phase of ice at the boundary of liquid water and ice VII, D Prasad and N Mitra, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 478, 20210958 (2022). (DOI: 10.1098/rspa.2021.0958) (abstract)
Molecular Dynamic Simulations of Clathrate Hydrate Structures I: Lattice Constant and Thermal Expansion, E Heidaryan and PD Pessoa and MDR Fuentes, JOURNAL OF LOW TEMPERATURE PHYSICS, 207, 227-240 (2022). (DOI: 10.1007/s10909-022-02725-9) (abstract)
Coupling Between Ductile Damage Evolution and Phase Transition in Single Crystal Niobium Subjected to High Strain Rate Loading, ZP Qi and F Wang and XG Zeng and L He and J Wang and X Yang and YT Wang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 31, 9097-9109 (2022). (DOI: 10.1007/s11665-022-06941-y) (abstract)
The Effects of FeO and Fe2O3 on the Structure and Properties of Aluminosilicate System: A Molecular Dynamics Study, SF Ma and S Ren and KJ Li and JL Zhang and CH Jiang and ZS Bi and MM Sun, JOM, 74, 4162-4173 (2022). (DOI: 10.1007/s11837-022-05309-w) (abstract)
Atomic-scale interfacial diffusion of diamond into titanium: Phase transition and layer dependence, Q Lin and SL Chen and Z Ji and ZW Huang and ZA Zhang and B Shen, SURFACES AND INTERFACES, 31, 101993 (2022). (DOI: 10.1016/j.surfin.2022.101993) (abstract)
Why local and non-local terms are essential for second harmonic generation simulation?, Y Foucaud and JF Dufreche and B Siboulet and M Duvail and A Jonchere and O Diat and R Vuilleumier, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 12961-12973 (2022). (DOI: 10.1039/d1cp05437f) (abstract)
Oxidation of nickel with groove defects: Cation vacancies expansion mechanism and directional layer-by-layer oxidation, YJ Ma and D Zhang and PR Zheng and JP Qian and YF Wang and YY Jiang and H Li, APPLIED SURFACE SCIENCE, 593, 153384 (2022). (DOI: 10.1016/j.apsusc.2022.153384) (abstract)
Healing stacking fault tetrahedron in NiFe solid solution alloys through grain boundary migration, J Li and XH Yang and P Wang and QL An, JOURNAL OF NUCLEAR MATERIALS, 565, 153738 (2022). (DOI: 10.1016/j.jnucmat.2022.153738) (abstract)
Dynamic behavior of near-surface nanobubbles formation and development, DW Zhang and J Guan and C Shen and SZ Tang and JJ Zhou, JOURNAL OF MOLECULAR LIQUIDS, 358, 119190 (2022). (DOI: 10.1016/j.molliq.2022.119190) (abstract)
Ionic-liquid-gated porous graphene membranes for efficient CO2/CH4 separation, JB Cai and LH Lu and JB Zhu and ZS Weng, JOURNAL OF MOLECULAR LIQUIDS, 358, 119148 (2022). (DOI: 10.1016/j.molliq.2022.119148) (abstract)
Compression Induced Deformation Twinning Evolution in Liquid- Like Cu2Se, B Huang and GD Li and CY Xiao and B Duan and WJ Li and PC Zhai and WA Goddard, ACS APPLIED MATERIALS & INTERFACES, 14, 18671-18681 (2022). (DOI: 10.1021/acsami.2c00437) (abstract)
Modeling Approach to Capture Hyperelasticity and Temporary Bonds in Soft Polymer Networks, C Bennett and PJ Hayes and CJ Thrasher and P Chakma and SV Wanasinghe and BR Zhang and LM Petit and V Varshney and D Nepal and A Sarvestani and CR Picu and JL Sparks and MB Zanjani and D Konkolewicz, MACROMOLECULES, 55, 3573-3587 (2022). (DOI: 10.1021/acs.macromol.1c02319) (abstract)
Head-To-Head Comparison of Molecular and Continuum Simulations of Shock-Induced Collapse of an Elongated Pore in an Energetic Molecular Crystal, YT Nguyen and D Perera and PH Zhao and T Sewell and HS Udaykumar, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202200016 (2022). (DOI: 10.1002/prep.202200016) (abstract)
DNA tension-modulated translocation and loop extrusion by SMC complexes revealed by molecular dynamics simulations, SK Nomidis and E Carlon and S Gruber and JF Marko, NUCLEIC ACIDS RESEARCH, 50, 4974-4987 (2022). (DOI: 10.1093/nar/gkac268) (abstract)
Dynamic and facilitated binding of topoisomerase accelerates topological relaxation, D Michieletto and YAG Fosado and E Melas and M Baiesi and L Tubiana and E Orlandini, NUCLEIC ACIDS RESEARCH, 50, 4659-4668 (2022). (DOI: 10.1093/nar/gkac260) (abstract)
How chemical defects influence the charging of nanoporous carbon supercapacitors, R Dupuis and PL Valdenaire and RJM Pellenq and K Ioannidou, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2121945119 (2022). (DOI: 10.1073/pnas.2121945119) (abstract)
Finite-deformation phase-field microelasticity with application to dislocation core and reaction modeling in fcc crystals, MS Khorrami and JR Mianroodi and B Svendsen, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 164, 104897 (2022). (DOI: 10.1016/j.jmps.2022.104897) (abstract)
Atomic Insight Into Phase Transition Lowering in Shock Compressed Copper, WD Ling and B Chen and QY Zeng and XX Yu and S Zhang and ZX Zhao and JY Dai, FRONTIERS IN PHYSICS, 10, 838316 (2022). (DOI: 10.3389/fphy.2022.838316) (abstract)
Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system, S Starikov and D Smirnova and T Pradhan and I Gordeev and R Drautz and M Mrovec, PHYSICAL REVIEW MATERIALS, 6, 043604 (2022). (DOI: 10.1103/PhysRevMaterials.6.043604) (abstract)
Slip competition and rotation suppression in tantalum and copper during dynamic uniaxial compression, PG Heighway and JS Wark, PHYSICAL REVIEW MATERIALS, 6, 043605 (2022). (DOI: 10.1103/PhysRevMaterials.6.043605) (abstract)
Bottom-Up Multiscale Approach to Estimate Viscoelastic Propertiesof Entangled Polymer Melts with High Glass Transition Temperature, HY Liang and K Yoshimoto and P Gil and M Kitabata and U Yamamoto and JJ de Pablo, MACROMOLECULES, 55, 3159-3165 (2022). (DOI: 10.1021/acs.macromol.1c02044) (abstract)
Adsorption of Charge Sequence-Specific PolydispersePolyelectrolytes, V Sethuraman and D Zheng and DC Morse and KD Dorfman, MACROMOLECULES, 55, 3030-3038 (2022). (DOI: 10.1021/acs.macromol.1c02623) (abstract)
Molecular Insight into the Toughness of Polyureas: A Hybrid All- Atom/Coarse-Grained Molecular Dynamics Study, TZ Zheng and T Li and JX Shi and TY Wu and Z Zhuang and J Xu and BH Guo, MACROMOLECULES, 55, 3020-3029 (2022). (DOI: 10.1021/acs.macromol.1c02453) (abstract)
Constructing composite membranes from functionalized metal organic frameworks integrated MXene intended for ultrafast oil/water emulsion separation, GY Zeng and YC Liu and QQ Lin and SY Pu and SZ Zheng and MBMY Ang and YH Chiao, SEPARATION AND PURIFICATION TECHNOLOGY, 293, 121052 (2022). (DOI: 10.1016/j.seppur.2022.121052) (abstract)
A Coarse-Grained Model for the Mechanical Behavior of Na- Montmorillonite Clay, S Ghazanfari and HMN Faisal and KS Katti and DR Katti and WJ Xia, LANGMUIR, 38, 4859-4869 (2022). (DOI: 10.1021/acs.langmuir.2c00005) (abstract)
Low temperature co-sintering simulation and properties analysis of 3D printed SiO2-B2O3 nanoparticles based on molecular dynamics simulation, CY Liang and J Huang and W Guo and HX Gong, COMPUTATIONAL MATERIALS SCIENCE, 210, 111447 (2022). (DOI: 10.1016/j.commatsci.2022.111447) (abstract)
Atomistic simulations of magnetoelastic effects on sound velocity, P Nieves and J Tranchida and S Nikolov and A Fraile and D Legut, PHYSICAL REVIEW B, 105, 134430 (2022). (DOI: 10.1103/PhysRevB.105.134430) (abstract)
Deformation mechanism of emb e dde d hydride within the polycrystalline zirconium matrix, H Ghaffarian and D Jang, JOURNAL OF NUCLEAR MATERIALS, 565, 153736 (2022). (DOI: 10.1016/j.jnucmat.2022.153736) (abstract)
PEGDA hydrogel structure from semi-dilute concentrations: insights from experiments and molecular simulations, J Mercado-Montijo and DM Anstine and SJ Rukmani and CM Colina and JS Andrew, SOFT MATTER, 18, 3565-3574 (2022). (DOI: 10.1039/d1sm01708j) (abstract)
Sequence-defined Pareto frontier of a copolymer structure, AA Bale and SMB Gautham and TK Patra, JOURNAL OF POLYMER SCIENCE, 60, 2100-2113 (2022). (DOI: 10.1002/pol.20220088) (abstract)
Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The "Clusters-in-a-Liquid" Model and ab Initio Molecular Dynamics Simulations, YQ Yang and J Cheramy and M Brehm and YJ Xu, CHEMPHYSCHEM, 23, e202200161 (2022). (DOI: 10.1002/cphc.202200161) (abstract)
Diffusion of polymer-grafted nanoparticles with dynamical fluctuations in unentangled polymer melts, YL Chen and HH Xu and YW Ma and J Liu and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 11322-11335 (2022). (DOI: 10.1039/d2cp00002d) (abstract)
Ultra-high liquid-solid thermal resistance using nanostructured gold surfaces coated with graphene, C Herrero and L Joly and S Merabia, APPLIED PHYSICS LETTERS, 120, 171601 (2022). (DOI: 10.1063/5.0085944) (abstract)
Cyclic and tensile deformations of Gold-Silver core shell systems using newly parameterized MEAM potential, SMAA Alvi and A Faiyad and MAM Munshi and M Motalab and MM Islam and S Saha, MECHANICS OF MATERIALS, 169, 104304 (2022). (DOI: 10.1016/j.mechmat.2022.104304) (abstract)
The interaction mechanisms between dislocations and nano-precipitates in CuFe alloys: A molecular dynamic simulation, HW Bao and HD Xu and Y Li and HZ Bai and F Ma, INTERNATIONAL JOURNAL OF PLASTICITY, 155, 103317 (2022). (DOI: 10.1016/j.ijplas.2022.103317) (abstract)
Role of point defects in stress-induced martensite transformations in NiTi shape memory alloys: A molecular dynamics study, C Yang and JP Wharry, PHYSICAL REVIEW B, 105, 144108 (2022). (DOI: 10.1103/PhysRevB.105.144108) (abstract)
Study on the factors influencing the mechanical properties of bimodal nanotwinned Cu-Ag alloys, YR Zhi and QY Tang and F Zhang and A Guo and H Yang and K Liu and WL Ye, MATERIALS TODAY COMMUNICATIONS, 31, 103586 (2022). (DOI: 10.1016/j.mtcomm.2022.103586) (abstract)
Autonomous Search for Polymers with High Thermal Conductivity Using a Rapid Green-Kubo Estimation, A Nagoya and N Kikkawa and N Ohba and T Baba and S Kajita and K Yanai and T Takeno, MACROMOLECULES, 55, 3384-3395 (2022). (DOI: 10.1021/acs.macromol.1c02267) (abstract)
Vector-Controlled Wheel-Like Magnetic Swarms With Multimodal Locomotion and Reconfigurable Capabilities, M Li and T Zhang and X Zhang and JJ Mu and WW Zhang, FRONTIERS IN BIOENGINEERING AND BIOTECHNOLOGY, 10, 877964 (2022). (DOI: 10.3389/fbioe.2022.877964) (abstract)
Effect of vacancy defects on the heat transfer coefficient of partially stacked graphene sheets, BC Wang and Q Cao and W Shao and Z Cui, JOURNAL OF MATERIALS SCIENCE, 57, 8167-8179 (2022). (DOI: 10.1007/s10853-022-07128-5) (abstract)
A nanographene disk rotating a single molecule gear on a Cu(111) surface, HH Lin and A Croy and R Gutierrez and C Joachim and G Cuniberti, NANOTECHNOLOGY, 33, 175701 (2022). (DOI: 10.1088/1361-6528/ac4b4b) (abstract)
Study of Dislocation Bending During Film Growth by a Multiscale Scheme, QR An and QC Nie and S Liu and HS Fang, CRYSTAL RESEARCH AND TECHNOLOGY, 57, 2100214 (2022). (DOI: 10.1002/crat.202100214) (abstract)
Atomistic and machine learning studies of solute segregation in metastable grain boundaries, Y Mahmood and M Alghalayini and E Martinez and CJJ Paredis and F Abdeljawad, SCIENTIFIC REPORTS, 12, 6673 (2022). (DOI: 10.1038/s41598-022-10566-5) (abstract)
Molecular dynamics simulations to quantify the interaction of a rigid and impenetrable precipitate with an edge dislocation in Cu, K Tsugawa and S Hayakawa and Y Iwase and T Okita and K Suzuki and M Itakura and M Aichi, COMPUTATIONAL MATERIALS SCIENCE, 210, 111450 (2022). (DOI: 10.1016/j.commatsci.2022.111450) (abstract)
Thermophysical properties of chloropropanes in liquid phase: Experiments and simulations, B Jasiok and M Chorazewski and AA Pribylov and EB Postnikov and P Friant-Michel and C Millot, JOURNAL OF MOLECULAR LIQUIDS, 358, 119137 (2022). (DOI: 10.1016/j.molliq.2022.119137) (abstract)
Nanoporous SiOx plasma polymer films as carrier for liquid-infused surfaces, T Gergs and C Monti and S Gaiser and M Amberg and U Schutz and T Mussenbrock and J Trieschmann and M Heuberger and D Hegemann, PLASMA PROCESSES AND POLYMERS, 19, e2200049 (2022). (DOI: 10.1002/ppap.202200049) (abstract)
Molecular dynamics simulations of friction behaviours on nano-textured silicon surfaces, YM Xu and PZ Zhu and R Li and ZH Yin, MOLECULAR SIMULATION, 48, 1072-1080 (2022). (DOI: 10.1080/08927022.2022.2066098) (abstract)
Integrating atomistic simulations and machine learning to design multi- principal element alloys with superior elastic modulus, M Grant and MR Kunz and K Iyer and LI Held and T Tasdizen and JA Aguiar and PP Dholabhai, JOURNAL OF MATERIALS RESEARCH, 37, 1497-1512 (2022). (DOI: 10.1557/s43578-022-00557-7) (abstract)
Dynamics of ultrafast phase transitions in MgF2 triggered by laser- induced THz coherent phonons, E Mareev and F Potemkin, SCIENTIFIC REPORTS, 12, 6621 (2022). (DOI: 10.1038/s41598-022-09815-4) (abstract)
Hydrophilic carbon nanotube membrane enhanced interfacial evaporation for desalination, YQ Hou and QX Wang and SL Wang and M Wang and XM Chen and X Hou, CHINESE CHEMICAL LETTERS, 33, 2155-2158 (2022). (DOI: 10.1016/j.cclet.2021.09.007) (abstract)
High-temperature pyrolysis behavior and structural evolution mechanism of graphene oxide: A ReaxFF molecular dynamics simulation, YS Bu and F Guo and KJ Li and Z Liang and JL Zhang and CH Jiang and ZS Bi, APPLIED SURFACE SCIENCE, 593, 153451 (2022). (DOI: 10.1016/j.apsusc.2022.153451) (abstract)
Deformation and film formation mechanisms during high velocity impact of silicon carbide nanoparticles, DW Davies and AH Moyers and MD Gammage and JW Keto and MF Becker and D Kovar, JOURNAL OF AEROSOL SCIENCE, 163, 105997 (2022). (DOI: 10.1016/j.jaerosci.2022.105997) (abstract)
Atomistic dynamics of disconnection-me diate d grain boundary plasticity: A case study of gold nanocrystals, Q Zhu and HF Zhou and YB Chen and G Cao and C Deng and Z Zhang and JW Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 125, 182-191 (2022). (DOI: 10.1016/j.jmst.2022.02.040) (abstract)
Asymmetric (11(2)over-bar 1)11(6)over-bar(6)over-bar twin boundary and migration mechanism in hexagonal close-packed titanium, B Li and KF Chen, ACTA MATERIALIA, 232, 117943 (2022). (DOI: 10.1016/j.actamat.2022.117943) (abstract)
Virtual texture analysis to investigate the deformation mechanisms in metal microstructures at the atomic scale, A Mishra and MJ Echeverria and K Ma and S Parida and C Chen and S Galitskiy and AM Dongare, JOURNAL OF MATERIALS SCIENCE, 57, 10549-10568 (2022). (DOI: 10.1007/s10853-022-07108-9) (abstract)
Dislocation loop evolution in Kr-irradiated ThO2, LF He and TK Yao and K Bawane and MM Jin and C Jiang and X Liu and WY Chen and JM Mann and DH Hurley and J Gan and M Khafizov, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 5419-5435 (2022). (DOI: 10.1111/jace.18478) (abstract)
Effect of the Water Film Rupture on the Oil Displacement by Supercritical CO2 in the Nanopore: Molecular Dynamics Simulations, YL Luan and XX Dou and YJ Zhou and P Hao and B Liu and JL Liu, ENERGY & FUELS, 36, 4348-4357 (2022). (DOI: 10.1021/acs.energyfuels.2c00414) (abstract)
The relationship between inter-diffusion and self-diffusion of different liquid metals studied by molecular dynamics simulations, YY Huang and H Chen and DD Li and RL Zhou and B Zhang, PHYSICA B-CONDENSED MATTER, 638, 413844 (2022). (DOI: 10.1016/j.physb.2022.413844) (abstract)
Delayed Thermal Relaxation in Lateral Heterostructures of Transition- Metal Dichalcogenides, N Kanistras and AP Sgouros and G Kalosakas and MM Sigalas, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 6815-6824 (2022). (DOI: 10.1021/acs.jpcc.2c00789) (abstract)
Influence of Size and Composition on the Transformation Mechanicsof Gold-Silver Core-Shell Nanoparticles, JI Peters and LS Tang and OU Uche, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 6612-6618 (2022). (DOI: 10.1021/acs.jpcc.1c10891) (abstract)
Two-dimensional partitioned square ice confined in graphene/graphite nanocapillaries, Z Zeng and TY Wang and R Chen and MS Suo and K Sun and PE Theodorakis and ZZ Che, JOURNAL OF CHEMICAL PHYSICS, 156, 154510 (2022). (DOI: 10.1063/5.0087690) (abstract)
A nanometric window on fullerene formation in the interstellar medium: Insights from molecular dynamics studies, AK Thakur and K Muralidharan and TJ Zega and LM Ziurys, JOURNAL OF CHEMICAL PHYSICS, 156, 154704 (2022). (DOI: 10.1063/5.0069166) (abstract)
High-throughput screening of tribological properties of monolayer films using molecular dynamics and machine learning, CD Quach and JB Gilmer and D Pert and A Mason-Hogans and CR Iacovella and PT Cummings and C McCabe, JOURNAL OF CHEMICAL PHYSICS, 156, 154902 (2022). (DOI: 10.1063/5.0080838) (abstract)
Molecular theory of the static dielectric constant of dipolar fluids, S Kournopoulos and AJ Haslam and G Jackson and A Galindo and M Schoen, JOURNAL OF CHEMICAL PHYSICS, 156, 154111 (2022). (DOI: 10.1063/5.0079511) (abstract)
Insights into the preparation and performance of SiO2@graphene oxide/epoxidized solution-polymerized styrene butadiene rubber composites through experiments and molecular simulations, JL Chen and CC Li and X Chen and XM Zhang and HB Jia and ZY Luo and YL Luo, JOURNAL OF APPLIED POLYMER SCIENCE, 139, e52432 (2022). (DOI: 10.1002/app.52432) (abstract)
An atomistic approach for the structural and electronic properties of twisted bilayer graphene-boron nitride heterostructures, M Long and PA Pantaleon and Z Zhan and F Guinea and JA Silva-Guillen and SJ Yuan, NPJ COMPUTATIONAL MATERIALS, 8, 73 (2022). (DOI: 10.1038/s41524-022-00763-1) (abstract)
Modified COSMO-UNIFAC model for ionic liquid-CO2 systems and molecular dynamic simulation, RS Zhu and CM Gui and GX Li and ZG Lei, AICHE JOURNAL, 68, e17724 (2022). (DOI: 10.1002/aic.17724) (abstract)
Developing a three-dimensional co-continuous phase network structure via enhanced inter-component affinity for high-performance flexible organic radical electrodes, YG Chen and X Liu and ZQ Lao and K Yang and FZ Li and L Chen and KC Mai and ZS Zhang, JOURNAL OF MATERIALS CHEMISTRY A, 10, 13286-13297 (2022). (DOI: 10.1039/d2ta02165j) (abstract)
High strain-rate effect on microstructure evolution and plasticity of aluminum 5052 alloy nano-multilayer: A molecular dynamics study, DTH Hue and VK Tran and VL Nguyen and LV Lich and VH Dinh and TG Nguyen, VACUUM, 201, 111104 (2022). (DOI: 10.1016/j.vacuum.2022.111104) (abstract)
Interpreting force response patterns of a mechanically driven crystallographic phase transition, A Maitra and B Singh, PHYSICAL REVIEW MATERIALS, 6, 043404 (2022). (DOI: 10.1103/PhysRevMaterials.6.043404) (abstract)
Fickian Non-Gaussian Diffusion in Glass-Forming Liquids, F Rusciano and R Pastore and F Greco, PHYSICAL REVIEW LETTERS, 128, 168001 (2022). (DOI: 10.1103/PhysRevLett.128.168001) (abstract)
Nanoscale insights into the anti-erosion performance of concrete: A molecular dynamics study, W Zhang and M Zhang and DS Hou, APPLIED SURFACE SCIENCE, 593, 153403 (2022). (DOI: 10.1016/j.apsusc.2022.153403) (abstract)
Electric Field-Controlled Structural Instability and Mechanical Properties of Methane Hydrates, PQ Cao and JL Sheng and HA Sveinsson and JY Wu and FL Ning, CRYSTAL GROWTH & DESIGN, 22, 3107-3118 (2022). (DOI: 10.1021/acs.cgd.2c00008) (abstract)
Bulk and Interfacial Properties of Brine or Alkane in the Presence of Carbon Dioxide, Methane, and Their Mixture, AKN Nair and MFAC Ruslan and MLR Hincapie and SY Sun, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 5016-5029 (2022). (DOI: 10.1021/acs.iecr.2c00249) (abstract)
Giant mechanocaloric effect of nanoconfined water near room temperature, ZQ Zhao and MM Xue and H Qiu and WL Guo and ZH Zhang, CELL REPORTS PHYSICAL SCIENCE, 3, 100822 (2022). (DOI: 10.1016/j.xcrp.2022.100822) (abstract)
Validation and Refinement of Unified Analytic Model for Flexible and Semiflexible Polymer Melt Entanglement, JD Dietz and M Kroger and RS Hoy, MACROMOLECULES, 55, 3613-3626 (2022). (DOI: 10.1021/acs.macromol.1c02597) (abstract)
Coherent-interface-induced second hardening deformation of Al-Mg-Al nanolayers by molecular dynamics simulations, XQ Lv and XY Li and HB Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10373-10377 (2022). (DOI: 10.1039/d2cp00324d) (abstract)
Nucleation and relaxation processes in weak solutions: molecular dynamics simulation, VG Baidakov and SP Protsenko and VM Bryukhanov, MOLECULAR SIMULATION, 48, 1051-1061 (2022). (DOI: 10.1080/08927022.2022.2062348) (abstract)
Challenges of modeling nanostructured materials for photocatalytic water splitting, B Samanta and A Morales-Garcia and F Illas and N Goga and JA Anta and S Calero and A Bieberle-Hutter and F Libisch and AB Munoz-Garcia and M Pavone and MC Toroker, CHEMICAL SOCIETY REVIEWS, 51, 3794-3818 (2022). (DOI: 10.1039/d1cs00648g) (abstract)
Collective movement and thermal stability of fullerene clusters on the graphene layer, M Vaezi and HN Pishkenari and MR Ejtehadi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 11770-11781 (2022). (DOI: 10.1039/d2cp00667g) (abstract)
Extra plasticity governed by shear band deflection in gradient metallic glasses, Y Tang and HF Zhou and HM Lu and XD Wang and QP Cao and DX Zhang and W Yang and JZ Jiang, NATURE COMMUNICATIONS, 13, 2120 (2022). (DOI: 10.1038/s41467-022-29821-4) (abstract)
Challenges and limits of mechanical stability in 3D direct laser writing, E Sedghamiz and MD Liu and W Wenzel, NATURE COMMUNICATIONS, 13, 2115 (2022). (DOI: 10.1038/s41467-022-29749-9) (abstract)
Template-Induced Precursor Formation in Heterogeneous Nucleation: Controlling Polymorph Selection and Nucleation Efficiency, GD Leines and J Rogal, PHYSICAL REVIEW LETTERS, 128, 166001 (2022). (DOI: 10.1103/PhysRevLett.128.166001) (abstract)
Interactions between methanol/toluene binary mixtures and an organic solvent nanofiltration PIM-1 membrane, ML Ouinten and A Szymczyk and A Ghoufi, JOURNAL OF MOLECULAR LIQUIDS, 357, 119146 (2022). (DOI: 10.1016/j.molliq.2022.119146) (abstract)
Structure-Mechanics Relation of Natural Rubber: Insights from Molecular Dynamics Simulations, QH Chen and ZY Zhang and YD Huang and HH Zhao and ZD Chen and K Gao and TK Yue and LQ Zhang and J Liu, ACS APPLIED POLYMER MATERIALS, 4, 3575-3586 (2022). (DOI: 10.1021/acsapm.2c00147) (abstract)
Analysis on the Impact of Creep Environment and Grain Size During Biaxial Creep Characterization on the Creep Features of Ferrosilicon Alloy: a Molecular Dynamics Study, S Gowthaman and T Jagadeesha and V Dhinakaran, SILICON, 14, 11633-11646 (2022). (DOI: 10.1007/s12633-022-01887-1) (abstract)
Ab initio neural network MD simulation of thermal decomposition of a high energy material CL-20/TNT, LQ Cao and JZ Zeng and B Wang and T Zhu and JZH Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 11801-11811 (2022). (DOI: 10.1039/d2cp00710j) (abstract)
Characterization of nanoscale cracking at the interface between virgin and aged asphalt binders based on molecular dynamics simulations, YL Yaphary and Z Leng and HP Wang and SS Ren and GY Lu, CONSTRUCTION AND BUILDING MATERIALS, 335, 127475 (2022). (DOI: 10.1016/j.conbuildmat.2022.127475) (abstract)
An atomic insight into the stoichiometry effect on the tribological behaviors of CrCoNi medium-entropy alloy, J Zhang and WY Li and RQ Qin and P Chen and YM Liu and XJ Liu and L Gao, APPLIED SURFACE SCIENCE, 593, 153391 (2022). (DOI: 10.1016/j.apsusc.2022.153391) (abstract)
Conversion of stacking fault tetrahedra to bubbles in dual (Kr, He)-beam irradiated copper, RGS Annadanam and CC Fan and TJ Niu and XH Zhang and A El-Azab, COMPUTATIONAL MATERIALS SCIENCE, 210, 111437 (2022). (DOI: 10.1016/j.commatsci.2022.111437) (abstract)
Atomic energy in grain boundaries studied by machine learning, XY Song and C Deng, PHYSICAL REVIEW MATERIALS, 6, 043601 (2022). (DOI: 10.1103/PhysRevMaterials.6.043601) (abstract)
Criticality and marginal stability of the shear jamming transition of frictionless soft spheres, V Babu and S Sastry, PHYSICAL REVIEW E, 105, L042901 (2022). (DOI: 10.1103/PhysRevE.105.L042901) (abstract)
Graphene kirigami as an ultra-permeable water desalination membrane, Y Gao and WQ Chen and YM Liu and JY Wu and HW Jing, CARBON, 195, 183-190 (2022). (DOI: 10.1016/j.carbon.2022.04.031) (abstract)
Molecular advection-diffusion through graphene nanopores, AOK Wong and HK Atwal and MSH Boutilier, EUROPEAN JOURNAL OF MECHANICS B-FLUIDS, 94, 366-374 (2022). (DOI: 10.1016/j.euromechflu.2022.03.012) (abstract)
Nanoscale Faceting and Ligand Shell Structure Dominate the Self- Assembly of Nonpolar Nanoparticles into Superlattices, A Bo and YW Liu and B Kuttich and T Kraus and A Widmer-Cooper and N de Jonge, ADVANCED MATERIALS, 34, 2109093 (2022). (DOI: 10.1002/adma.202109093) (abstract)
Applications of machine learning in computational nanotechnology, WX Liu and YQ Wu and Y Hong and ZT Zhang and YA Yue and JC Zhang, NANOTECHNOLOGY, 33, 162501 (2022). (DOI: 10.1088/1361-6528/ac46d7) (abstract)
Graphene-based woven filter membrane with excellent strength and efficiency for water desalination, TY Liu and JH Lyv and YH Xu and CB Zheng and YS Liu and R Fu and LJ Liang and JY Wu and ZS Zhang, DESALINATION, 533, 115775 (2022). (DOI: 10.1016/j.desal.2022.115775) (abstract)
Enhancement of the solubility of organic dyes in aqueous ionic solvents doped with surfactants, K Goloviznina and LF Lepre and S Sabelle and AAH Padua and MC Gomes, JOURNAL OF MOLECULAR LIQUIDS, 357, 118958 (2022). (DOI: 10.1016/j.molliq.2022.118958) (abstract)
A critical role of CNT real volume fraction on nanocomposite modulus, K Duan and YL He and XN Liao and JW Zhang and L Li and XB Li and SH Liu and YJ Hu and XL Wang and Y Lu, CARBON, 189, 395-403 (2022). (DOI: 10.1016/j.carbon.2021.12.083) (abstract)
Active heat transfer enhancement by interface-localized liquid dielectrophoresis using interdigitated electrodes, O Yenigun and M Barisik, CARBON, 189, 339-348 (2022). (DOI: 10.1016/j.carbon.2021.12.063) (abstract)
Dynamics of Edge Dislocation in Ti-O Single Crystal Alloys at the Atomic Scale, JQ Ren and S Shao and Q Wang and D Yang and XF Lu and HT Xue and FL Tang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 259, 2100536 (2022). (DOI: 10.1002/pssb.202100536) (abstract)
Mechanical and thermal characterizations of nanoporous two-dimensional boron nitride membranes, VT Pham and TH Fang, SCIENTIFIC REPORTS, 12, 6306 (2022). (DOI: 10.1038/s41598-022-10424-4) (abstract)
Structure of water-in-salt and water-in-bisalt electrolytes, MA Gonzalez and H Akiba and O Borodin and GJ Cuello and L Hennet and S Kohara and EJ Maginn and L Mangin-Thro and O Yamamuro and Y Zhang and DL Price and ML Saboungi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10727-10736 (2022). (DOI: 10.1039/d2cp00537a) (abstract)
Atomistic insights on hydrogen plasma treatment for stabilizing High-k/Si interface, B Kim and M Kim and S Yoo and SK Nam, APPLIED SURFACE SCIENCE, 593, 153297 (2022). (DOI: 10.1016/j.apsusc.2022.153297) (abstract)
Best Papers Awarded in 2021 by Materials Transactions, Z Horita, MATERIALS TRANSACTIONS, 63, 965-974 (2022). (DOI: 10.2320/matertrans.MT-M2022021) (abstract)
Ammonium enables reversible aqueous Zn battery chemistries by tailoring the interphase, L Ma and TP Pollard and Y Zhang and MA Schroeder and XM Ren and KS Han and MS Ding and AV Cresce and TB Atwater and J Mars and LS Cao and HG Steinru and KT Mueller and MF Toney and M Hourwitz and JT Fourkas and EJ Maginn and CS Wang and O Borodin and K Xu, ONE EARTH, 5, 413-421 (2022). (DOI: 10.1016/j.oneear.2022.03.012) (abstract)
Mechanical properties of boron nitride nano-sheet reinforced aluminium nanocomposite: a molecular dynamics study, AK Srivastava and VK Pathak and M Kumar and R Kumar and S Prakash, MOLECULAR SIMULATION, 48, 1003-1016 (2022). (DOI: 10.1080/08927022.2022.2060966) (abstract)
Efficient Prediction of Grain Boundary Energies from Atomistic Simulations via Sequential Design, M Kroll and T Schmalofski and H Dette and R Janisch, ADVANCED THEORY AND SIMULATIONS, 5, 2100615 (2022). (DOI: 10.1002/adts.202100615) (abstract)
Uniting tensile ductility with ultrahigh strength via composition undulation, H Li and HX Zong and SZ Li and SB Jin and Y Chen and MJ Cabral and B Chen and QW Huang and Y Chen and Y Ren and KY Yu and S Han and XD Ding and G Sha and JS Lian and XZ Liao and E Ma and J Sun, NATURE, 604, 273-+ (2022). (DOI: 10.1038/s41586-022-04459-w) (abstract)
Heat conduction in polymer chains: Effect of substrate on the thermal conductance, M Dinpajooh and A Nitzan, JOURNAL OF CHEMICAL PHYSICS, 156, 144901 (2022). (DOI: 10.1063/5.0087163) (abstract)
Low-energy irradiation induced giant quasilinear superelasticity over wide temperature range in NiTi shape memory alloys, CX Liang and WB Liu and HF Gong and D Wang, PHYSICAL REVIEW MATERIALS, 6, 045602 (2022). (DOI: 10.1103/PhysRevMaterials.6.045602) (abstract)
Ab initio phonon transport across grain boundaries in graphene using machine learning based on small dataset, A Hashemi and RQ Guo and K Esfarjani and S Lee, PHYSICAL REVIEW MATERIALS, 6, 044004 (2022). (DOI: 10.1103/PhysRevMaterials.6.044004) (abstract)
The Role of Cross-Linkers in the Mechanical Responses of Gold Nanoparticle Assemblies, KC Yeh and YY Tsai and SW Chang, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 6456-6464 (2022). (DOI: 10.1021/acs.jpcc.2c00630) (abstract)
Connections between structural characteristics and crystal nucleation of Al-Sm glasses near glass transition temperature, Q Zhang and JJ Li and XB Hu and S Tang and ZJ Wang and JC Wang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 588, 121637 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121637) (abstract)
Shear Banding in Binary Cu-Zr Metallic Glass: Comparison of the G-Phase With L-Phase, YD Shen and WL Johnson and K Samwer and SL Corona and WA Goddard and Q An, FRONTIERS IN MATERIALS, 9, 886788 (2022). (DOI: 10.3389/fmats.2022.886788) (abstract)
Pore-scale investigation on the multi-component gas adsorption and diffusion in carbon xerogel microporous structure using molecular simulation methods, JP Dai and D Li and YL He and S Du and JN Li, MICROPOROUS AND MESOPOROUS MATERIALS, 337, 111890 (2022). (DOI: 10.1016/j.micromeso.2022.111890) (abstract)
An encapsulating lithium-polysulfide electrolyte for lithium-sulfur batteries, LP Hou and XQ Zhang and N Yao and X Chen and BQ Li and P Shi and CB Jin and JQ Huang and Q Zhang, CHEM, 8, 1083-1098 (2022). (DOI: 10.1016/j.chempr.2021.12.023) (abstract)
Molecular dynamics simulation of rhenium effects on creep behavior of Ni-based single crystal superalloys, WP Wu and B Chen and HF Shen and ZJ Ding, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 32, 259-266 (2022). (DOI: 10.1016/j.pnsc.2022.01.010) (abstract)
High-pressure hydrogen decompression in sulfur crosslinked elastomers, MA Wilson and AL Frischknecht, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 15094-15106 (2022). (DOI: 10.1016/j.ijhydene.2022.03.015) (abstract)
Boron Cage Triggered Micellization of a Neutral-Cationic Block Copolymer and Preparation of Boron-Containing Layer-by-Layer Microparticles, U Aydemir and E Ugur and C Ermis and FN Aydemir and E Ozdemir and S Banerjee and E Yildirim and A Akdag and I Erel-Goktepe, ACS APPLIED POLYMER MATERIALS (2022). (DOI: 10.1021/acsapm.2c00060) (abstract)
Energy transfer, pre-reactive complex formation and recombination reactions during the collision of peroxy radicals, CD Daub and I Zakai and R Valiev and VT Salo and RB Gerber and T Kurten, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10033-10043 (2022). (DOI: 10.1039/d1cp04720e) (abstract)
Universal non-Debye low-frequency vibrations in sheared amorphous solids, VV Krishnan and K Ramola and S Karmakar, SOFT MATTER, 18, 3395-3402 (2022). (DOI: 10.1039/d2sm00218c) (abstract)
Experimental and Molecular Dynamics Studies on Tensile Properties of Nylon 6/Graphene Composite Filaments, TH Oh and DS Shin and Y Im and Y Seo and AJ Nathanael and YJ Kim and JH Jeon and KH Kim and JH Jung and IS Choi, FIBERS AND POLYMERS, 23, 1684-1691 (2022). (DOI: 10.1007/s12221-022-4864-y) (abstract)
A Martini 3 coarse-grain model for the simulation of the photopolymerizable organic phase in dental composites, A Hochwallner and J Stampfl, RSC ADVANCES, 12, 12053-12059 (2022). (DOI: 10.1039/d2ra00732k) (abstract)
Unravelling the pore network and gas dynamics in highly adaptive rubbery organic frameworks, R Dupuis and M Barboiu and G Maurin, CHEMICAL SCIENCE, 13, 5141-5147 (2022). (DOI: 10.1039/d2sc01355j) (abstract)
Unidirectional self-actuation transport of a liquid metal nanodroplet in a two-plate confinement microchannel, EL Ni and L Song and ZC Li and GX Lu and YY Jiang and H Li, NANOSCALE ADVANCES, 4, 2752-2761 (2022). (DOI: 10.1039/d1na00832c) (abstract)
Dynamically Formed Surfactant Assembly at the Electrified Electrode- Electrolyte Interface Boosting CO2 Electroreduction, WX Ge and YX Chen and Y Fan and YH Zhu and HL Liu and L Song and Z Liu and C Lian and HL Jiang and CZ Li, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 6613-6622 (2022). (DOI: 10.1021/jacs.2c02486) (abstract)
Interactive effects of interfacial energy anisotropy and solute transport on solidification patterns of Al-Cu alloys, G Azizi and S Kavousi and MA Zaeem, ACTA MATERIALIA, 231, 117859 (2022). (DOI: 10.1016/j.actamat.2022.117859) (abstract)
Thermal and mass transfer resistance at a liquid-gas interface of an evaporating droplet: A molecular dynamics study, JG Plascencia and E Bird and Z Liang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 192, 122867 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122867) (abstract)
Origin of Enhanced Performance in Nanoporous Electrical Double Layer Capacitors: Insights on Micropore Structure and Electrolyte Composition from Molecular Simulations, B Uralcan and IB Uralcan, ACS APPLIED MATERIALS & INTERFACES, 14, 16800-16808 (2022). (DOI: 10.1021/acsami.1c24088) (abstract)
Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra- Lightweight Composites, PS Gaikwad and M Kowalik and BD Jensen and A van Duin and GM Odegard, ACS APPLIED NANO MATERIALS, 5, 5915-5924 (2022). (DOI: 10.1021/acsanm.2c01280) (abstract)
Theoretical studies on Lennard-Jones parameters of benzene and polycyclic aromatic hydrocarbons, XQ You and Y Li and HR Mo and YX Gui, FARADAY DISCUSSIONS, 238, 103-120 (2022). (DOI: 10.1039/d2fd00058j) (abstract)
Modulation of the thermal conductivity, interlayer thermal resistance, and interfacial thermal conductance of C2N, JR Song and ZH Xu and XD He and XG Liang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9648-9658 (2022). (DOI: 10.1039/d1cp05574g) (abstract)
Effect of Co Content and Temperature on Shear Mechanical Properties of Nano-Polycrystalline Ni-Co Alloy, XT Chen and XF Lu and JQ Ren and HT Xue and FL Tang and YT Ding, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 259, 2200064 (2022). (DOI: 10.1002/pssb.202200064) (abstract)
Lossless multi-scale constitutive elastic relations with artificial intelligence, JR Mianroodi and S Rezaei and NH Siboni and BX Xu and D Raabe, NPJ COMPUTATIONAL MATERIALS, 8, 67 (2022). (DOI: 10.1038/s41524-022-00753-3) (abstract)
Simulating the complete pyrolysis and charring process of phenol- formaldehyde resins using reactive molecular dynamics, M Purse and B Holmes and M Sacchi and B Howlin, JOURNAL OF MATERIALS SCIENCE, 57, 7600-7620 (2022). (DOI: 10.1007/s10853-022-07145-4) (abstract)
Ionic liquids on uncharged and charged surfaces: In situ microstructures and nanofriction, R An and YD Wei and XH Qiu and ZY Dai and MQ Wu and E Gnecco and FU Shah and WL Zhang, FRICTION, 10, 1893-1912 (2022). (DOI: 10.1007/s40544-021-0566-5) (abstract)
Understanding the bulk and interfacial structures of ternary and binary deep eutectic solvents with a constant potential method: a molecular dynamics study, K Moradi and S Rahimi and S Ebrahimi and A Salimi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10962-10973 (2022). (DOI: 10.1039/d2cp01014c) (abstract)
Polymer Structure Predictor (PSP): A Python Toolkit for Predicting Atomic-Level Structural Models for a Range of Polymer Geometries, H Sahu and KH Shen and JH Montoya and H Tran and R Ramprasad, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2737-2748 (2022). (DOI: 10.1021/acs.jctc.2c00022) (abstract)
ReaxFF Molecular Dynamics Simulations of Large Gold Nanocrystals, J Richardi and M Fadigas, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2521-2529 (2022). (DOI: 10.1021/acs.jctc.1c01211) (abstract)
Determination of Equilibrium Adsorbed Morphologies of Surfactants at Metal-Water Interfaces Using a Modified Umbrella Sampling-Based Methodology, H Singh and S Sharma, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2513-2520 (2022). (DOI: 10.1021/acs.jctc.2c00078) (abstract)
Generalized Energy-Conserving Dissipative Particle Dynamics with Reactions, M Lisal and JP Larentzos and JB Avalos and AD Mackie and JK Brennan, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2503-2512 (2022). (DOI: 10.1021/acs.jctc.1c01294) (abstract)
Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique, Y Jain and M Ries and S Pfaller and F Muller-Plathe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2375-2387 (2022). (DOI: 10.1021/acs.jctc.1c00940) (abstract)
Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events, LX Sun and J Vandermause and S Batzner and Y Xie and D Clark and W Chen and B Kozinsky, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2341-2353 (2022). (DOI: 10.1021/acs.jctc.1c00143) (abstract)
Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient Temperature, CH Li and F Paesani and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 2124-2131 (2022). (DOI: 10.1021/acs.jctc.1c01223) (abstract)
Impact of Composition and Placement of Hydrogen-Bonding Groups along Polymer Chains on Blend Phase Behavior: Coarse-Grained Molecular Dynamics Simulation Study, A Kulshreshtha and RC Hayward and A Jayaraman, MACROMOLECULES, 55, 2675-2690 (2022). (DOI: 10.1021/acs.macromol.2c00055) (abstract)
Charge-Density-Specific Response of Grafted Polyelectrolytes to Electric Fields: Bending or Tilting?, TH Pial and M Prajapati and BS Chava and HS Sachar and S Das, MACROMOLECULES, 55, 2413-2423 (2022). (DOI: 10.1021/acs.macromol.2c00237) (abstract)
Strain-rate dependent mode I cohesive traction laws for glass fiber- epoxy interphase using molecular dynamics simulations, SC Chowdhury and JW Gillespie, COMPOSITES PART B-ENGINEERING, 237, 109877 (2022). (DOI: 10.1016/j.compositesb.2022.109877) (abstract)
An atomistic approach to study the dynamic and structural response in 2D nanofiller reinforced polyethylene nanocomposites under ultra-short shock pulse loading, A Chaurasia and SK Jalan and A Parashar, MECHANICS OF MATERIALS, 169, 104305 (2022). (DOI: 10.1016/j.mechmat.2022.104305) (abstract)
Atomic-level insights into the mechanism of saline-regulated montmorillonite (001)-salt droplet interface wetting: A molecular dynamics study, J Meng and CD Li and SY Yan and S Zhang and HW Zhang and GH Wang and X Yang, APPLIED CLAY SCIENCE, 224, 106513 (2022). (DOI: 10.1016/j.clay.2022.106513) (abstract)
The anharmonicity role of interatomic potential in predicting glass formation, JH Yu and Z Wang and LA Hu and W Chu and YW Bai, SCRIPTA MATERIALIA, 216, 114737 (2022). (DOI: 10.1016/j.scriptamat.2022.114737) (abstract)
Design Rules for Antibody Delivery by Self-Assembled Block- Copolyelectrolyte Nanocapsules, SJ Nikkhah and PA Cazade and JJ McManus and D Thompson, MACROMOLECULES, 55, 2383-2397 (2022). (DOI: 10.1021/acs.macromol.2c00118) (abstract)
Two-photon absorption induced dangling bonds in amorphous silica revealed by molecular dynamics simulations, YN Qi and XG Guo and SH Zhang and P Zhou and DM Guo, JOURNAL OF NON-CRYSTALLINE SOLIDS, 588, 121590 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121590) (abstract)
Insights into the effect of high temperature on the shear behavior of the calcium silicate hydrate by reactive molecular dynamics simulations, Y Zhang and SQ Zhang and Q Chen and Y Shen and JW Ju and M Bauchy, INTERNATIONAL JOURNAL OF DAMAGE MECHANICS, 31, 1096-1112 (2022). (DOI: 10.1177/10567895221093395) (abstract)
Effect of side-chain pi-pi stacking on the thermal conductivity switching in azobenzene polymers: a molecular dynamics simulation study, XF Wei and TF Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10272-10279 (2022). (DOI: 10.1039/d2cp01325h) (abstract)
Molecular understanding of the effect of hydrogen on graphene growth by plasma-enhanced chemical vapor deposition, SW Wu and DZ Huang and HL Yu and SY Tian and A Malik and TF Luo and GP Xiong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10297-10304 (2022). (DOI: 10.1039/d1cp04510e) (abstract)
Interfacial thermal transport of graphene/beta-Ga2O3 heterojunctions: a molecular dynamics study with a self-consistent interatomic potential, SL Dong and BW Yang and Q Xin and X Lan and XY Wang and GM Xin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 12837-12849 (2022). (DOI: 10.1039/d1cp05749a) (abstract)
Wettability of graphene oxide functionalized with N-alkylamines: a molecular dynamics study, L Munoz-Rugeles and BA Arenas-Blanco and JM Del Campo and E Mejia-Ospino, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 11412-11419 (2022). (DOI: 10.1039/d2cp00292b) (abstract)
Remarkable cryogenic strengthening and toughening in nano-coherent CoCrFeNiTi0.2 high-entropy alloys via energetically-tuning polymorphous precipitates, JL Yuan and YC Wu and PK Liaw and JH Luan and ZB Jiao and J Li and PD Han and JW Qiao, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 842, 143111 (2022). (DOI: 10.1016/j.msea.2022.143111) (abstract)
Unravelling the nucleation and growth of {11-(2)over-bar2} twins, A Ostapovets and R Verma and A Serra, SCRIPTA MATERIALIA, 215, 114730 (2022). (DOI: 10.1016/j.scriptamat.2022.114730) (abstract)
Directed Energy Deposition of Multi-Principal Element Alloys, P Sreeramagiri and G Balasubramanian, FRONTIERS IN MATERIALS, 9, 825276 (2022). (DOI: 10.3389/fmats.2022.825276) (abstract)
Molecular Structure of Single-Stranded DNA on the ZnS Surface of Quantum Dots, XF Wei and C Chen and YN Zhao and E Harazinska and M Bathe and R Hernandez, ACS NANO, 16, 6666-6675 (2022). (DOI: 10.1021/acsnano.2c01178) (abstract)
Assessment of meta-atom scheme for nucleation of dislocation loops in TWIP steel, S Kumari and A Dutta, COMPUTATIONAL MATERIALS SCIENCE, 209, 111430 (2022). (DOI: 10.1016/j.commatsci.2022.111430) (abstract)
Complexation of a Polyelectrolyte Brush with Oppositely Charged AB Diblock Copolymers: The Zipper Brushes, C Gioldasis and LN Gergidis and C Vlahos, MACROMOLECULAR THEORY AND SIMULATIONS, 31, 2200011 (2022). (DOI: 10.1002/mats.202200011) (abstract)
Temperature- and pressure-dependent phonon transport properties of SnS across phase transition from machine-learning interatomic potential, NC Ouyang and C Wang and Y Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 192, 122859 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122859) (abstract)
Small-scale analysis of brittle-to-ductile transition behavior in pure tungsten, Y Oh and WS Ko and N Kwak and JI Jang and T Ohmura and HN Han, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 105, 242-258 (2022). (DOI: 10.1016/j.jmst.2021.07.024) (abstract)
Interaction Between Produced Radicals During Ethylene Combustion and Nitrogen Molecules Based on Reaxff Molecular Dynamics Simulation, JX Liu and J Min and HJ Xu and HS Ren and NX Tan, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 43, 20210834 (2022). (abstract)
Influence of Creep Conditions and Grain Size on the Creep Behavior of Nano-Twinned Silicon Carbide Polycrystal: A Molecular Dynamics Study, S Gowthaman and T Jagadeesha and V Dhinakaran, SILICON, 14, 11381-11394 (2022). (DOI: 10.1007/s12633-022-01873-7) (abstract)
Investigation of structure and dynamics of water confined between hybrid layered materials of graphene, boron nitride, and molybdenum disulfide, AT Sose and E Mohammadi and FX Wang and SA Deshmukh, JOURNAL OF MATERIALS SCIENCE, 57, 10517-10534 (2022). (DOI: 10.1007/s10853-022-07073-3) (abstract)
Mechanical response of nanoindentation and material strengthening mechanism of nt-cBN superhard materials based on molecular dynamics, ZP Hao and H Zhang and YH Fan, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 106, 105844 (2022). (DOI: 10.1016/j.ijrmhm.2022.105844) (abstract)
Efficient modeling of metal ablation irradiated by femtosecond laser via simplified two-temperature model coupling molecular dynamics, Y Zhou and D Wu and GH Luo and YX Hu and Y Qin, JOURNAL OF MANUFACTURING PROCESSES, 77, 783-793 (2022). (DOI: 10.1016/j.jmapro.2022.03.048) (abstract)
A ReaxFF MD based effect investigation of diamino curing agents in the initial thermo-oxidative pyrolysis of epoxy resins, XW Huang and JR Wang and J Wang and HF Xie and QM Li, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1212, 113704 (2022). (DOI: 10.1016/j.comptc.2022.113704) (abstract)
Microscopic dynamics of escaping groups through an exit and a corridor, EA Rozan and GA Frank and FE Cornes and IM Sticco and CO Dorso, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 597, 127271 (2022). (DOI: 10.1016/j.physa.2022.127271) (abstract)
Investigation of Grain Boundary Content on Crack Propagation Behavior of Nanocrystalline Al by Molecular Dynamics Simulation, QH Li and ZB Dong and SZ Zhou and F Han and CK Li and H Chang and ZP Zhang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 259, 2100570 (2022). (DOI: 10.1002/pssb.202100570) (abstract)
A Biomass-Based Hydrogel Evaporator Modified Through Dynamic Regulation of Water Molecules: Highly Efficient and Cost-Effective, BQ Luo and J Wen and H Wang and SZ Zheng and R Liao and WJ Chen and O Mahian and XK Li, ENERGY & ENVIRONMENTAL MATERIALS (2022). (DOI: 10.1002/eem2.12353) (abstract)
Molecular dynamics simulation of the growth and diffusion mechanisms of Fe-Cu bimetallic nanoparticles, YH Deng and M Gao and DD Wen and HB Tan and T Liu and YW Zhang and AR Wu, PHILOSOPHICAL MAGAZINE, 102, 1366-1385 (2022). (DOI: 10.1080/14786435.2022.2060529) (abstract)
Investigation of the friction process between metal structures in the presence of nanoparticles in terms of contact angles and the number of atomic layers using the molecular dynamics simulation, D Toghraie and MA Fazilati and Y Salehipour and M Hekmatifar and R Sabetvand, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 441 (2022). (DOI: 10.1140/epjp/s13360-022-02639-1) (abstract)
Enhancing the magnetic response on polycrystalline nanoframes through mechanical deformation, M Castro and SE Baltazar and J Rojas-Nunez and E Bringa and FJ Valencia and S Allende, SCIENTIFIC REPORTS, 12, 5965 (2022). (DOI: 10.1038/s41598-022-09647-2) (abstract)
Designing sub-nanometer pores for efficient boron removal, X Zhang and MJ Wei and Y Wang, DESALINATION, 533, 115755 (2022). (DOI: 10.1016/j.desal.2022.115755) (abstract)
Morphology and Dynamics in Hydroxide-Conducting Polysulfones, AL Frischknecht and PJI' Veld and IV Kolesnichenko and DJ Arnot and TN Lambert, ACS APPLIED POLYMER MATERIALS, 4, 2470-2480 (2022). (DOI: 10.1021/acsapm.1c01798) (abstract)
Rheology of Styrene-Butadiene Rubber: Bridging the Gap between Timescales of Atomistically-Detailed Molecular Simulations and Experiments, A Perego and S Mani and F Khabaz, ACS APPLIED POLYMER MATERIALS, 4, 2314-2322 (2022). (DOI: 10.1021/acsapm.1c01444) (abstract)
Peridynamics and surrogate modeling of pressure-driven well stimulation, DT Seidl and DM Valiveti, INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES, 154, 105105 (2022). (DOI: 10.1016/j.ijrmms.2022.105105) (abstract)
Enhancement of mechanical properties of InSb through twin boundary engineering, ZT Lu and PC Zhai and YP Ran and WJ Li and XL Zhang and GD Li, SCRIPTA MATERIALIA, 215, 114734 (2022). (DOI: 10.1016/j.scriptamat.2022.114734) (abstract)
On the glass-forming ability of (Zr0.5Cu0.5)(100- x)Al-x ternary alloys: A molecular dynamics study, MH Abbasi and SG Shabestari and R Tavakoli, MATERIALS TODAY COMMUNICATIONS, 31, 103474 (2022). (DOI: 10.1016/j.mtcomm.2022.103474) (abstract)
Directional manipulation of diffusio-osmosis flow by design of solute- wall and solvent-wall interactions, X Wang and DW Jing, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 145401 (2022). (DOI: 10.1088/1361-6463/ac3da8) (abstract)
Hot spot formation and initial chemical reaction of PETN containing nanoscale spherical voids under high shock loading, YP Zhang and T Wang and YH He, RSC ADVANCES, 12, 11060-11074 (2022). (DOI: 10.1039/d2ra00417h) (abstract)
First-principles investigation of Rb2Ag(Ga/In)Br-6 for thermoelectric and photovoltaic applications, Gourav and S Mukaddar and K Ramachandran and S Ghosh, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 122, e26910 (2022). (DOI: 10.1002/qua.26910) (abstract)
Thermal transport in twinning superlattice and mixed-phase GaAs nanowires, A Ghukasyan and R LaPierre, NANOSCALE, 14, 6480-6487 (2022). (DOI: 10.1039/d2nr00720g) (abstract)
The influence of temperature on the large amplitude vibration of circular single-layered MoS2 resonator, YQ Zhang and F Xu and XY Zhang, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 428 (2022). (DOI: 10.1140/epjp/s13360-022-02660-4) (abstract)
Surface segregation in the AgAuCuPdPt high entropy alloy: insights from molecular simulations, C Dahale and SG Srinivasan and S Mishra and S Maiti and B Rai, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 878-888 (2022). (DOI: 10.1039/d2me00045h) (abstract)
Cleaving Method for Molecular Crystals and Its Application to Calculation of the Surface Free Energy of Crystalline beta-D-Mannitol at Room Temperature, N Di Pasquale and RL Davidchack, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 2134-2141 (2022). (DOI: 10.1021/acs.jpca.2c00604) (abstract)
Uncovering the Mechanism of Size Effect on the Thermomechanical Properties of Highly Cross-Linked Epoxy Resins, YB Zhao and G Kikugawa and Y Kawagoe and K Shirasu and N Kishimoto and YX Xi and T Okabe, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 2593-2607 (2022). (DOI: 10.1021/acs.jpcb.1c10827) (abstract)
Influence of Polarizability on the Structure, Dynamic Characteristics, and Ion-Transport Mechanisms in Polymeric Ionic Liquids, ZD Zhang and E Zofchak and J Krajniak and V Ganesan, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 2583-2592 (2022). (DOI: 10.1021/acs.jpcb.1c10662) (abstract)
Polariton relaxation under vibrational strong coupling: Comparing cavity molecular dynamics simulations against Fermi's golden rule rate, TE Li and A Nitzan and JE Subotnik, JOURNAL OF CHEMICAL PHYSICS, 156, 134106 (2022). (DOI: 10.1063/5.0079784) (abstract)
Connecting dynamic pore filling mechanisms with equilibrium and out of equilibrium configurations of fluids in nanopores, ES Kikkinides and G Gkogkos and PA Monson and R Valiullin, JOURNAL OF CHEMICAL PHYSICS, 156, 134702 (2022). (DOI: 10.1063/5.0087249) (abstract)
Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials, F Grasselli, JOURNAL OF CHEMICAL PHYSICS, 156, 134705 (2022). (DOI: 10.1063/5.0087382) (abstract)
Stable interphase chemistry of textured Zn anode for rechargeable aqueous batteries, JD Wang and B Zhang and Z Cai and RM Zhan and WY Wang and L Fu and MT Wan and R Xiao and YT Ou and L Wang and JJ Jiang and ZW Seh and H Li and YM Sun, SCIENCE BULLETIN, 67, 716-724 (2022). (DOI: 10.1016/j.scib.2022.01.010) (abstract)
Theoretical modeling of toughening mechanisms in the CrMnFeCoNi high- entropy alloy at room temperature, XT Li and AG Sheinerman and H Yang and ZY Zhu, INTERNATIONAL JOURNAL OF PLASTICITY, 154, 103304 (2022). (DOI: 10.1016/j.ijplas.2022.103304) (abstract)
A combined first-principles and machine-learning investigation on the stability, electronic, optical, and mechanical properties of novel C6N7-based nanoporous carbon nitrides, B Mortazavi and F Shojaei and AV Shapeev and XY Zhuang, CARBON, 194, 230-239 (2022). (DOI: 10.1016/j.carbon.2022.03.068) (abstract)
Impact resistance of boron carbide ceramics from hypersonic and supersonic impacts: A large-scaled molecular dynamics simulation study, HC Zhang and LP Shi and XL Ma and L Yang and YS Zhong and XD He, JOURNAL OF APPLIED PHYSICS, 131, 135105 (2022). (DOI: 10.1063/5.0080252) (abstract)
Directional passive transport of nanodroplets on general axisymmetric surfaces, JW Mo and C Wang and JY Zeng and JJ Sha and ZG Li and YF Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9727-9734 (2022). (DOI: 10.1039/d1cp05905j) (abstract)
Molecular dynamics simulation for plastic deformation mechanisms of single crystal diamond during nanoindentation, QS Bai and HF Wang and YH Dou and WM Guo and SD Chen, MOLECULAR SIMULATION, 48, 991-1002 (2022). (DOI: 10.1080/08927022.2022.2060506) (abstract)
Examination of critical grain size of isotropic nanocrystalline iron through molecular dynamics analysis, SM Handrigan and S Nakhla, MOLECULAR SIMULATION, 48, 976-990 (2022). (DOI: 10.1080/08927022.2022.2059479) (abstract)
Structure and energetics of liquid water-hydroxyl layers on Pt(111), AEG Mikkelsen and HH Kristoffersen and J Schiotz and T Vegge and HA Hansen and KW Jacobsen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9885-9890 (2022). (DOI: 10.1039/d2cp00190j) (abstract)
Unsupervised topological learning for identification of atomic structures, S Becker and E Devijver and R Molinier and N Jakse, PHYSICAL REVIEW E, 105, 045304 (2022). (DOI: 10.1103/PhysRevE.105.045304) (abstract)
Collisional regime during the discharge of a two-dimensional silo, R Arevalo, PHYSICAL REVIEW E, 105, 044901 (2022). (DOI: 10.1103/PhysRevE.105.044901) (abstract)
Molecular dynamics simulation of the competitive adsorption behavior of effluent organic matters by heated aluminum oxide particles (HAOPs), YQ Ma and T Hua and TA Trinh and R Wang and JW Chew, SEPARATION AND PURIFICATION TECHNOLOGY, 292, 120961 (2022). (DOI: 10.1016/j.seppur.2022.120961) (abstract)
Transformation yield surface of nanocrystalline NiTi shape memory alloy, YQ Zhang and SY Jiang and GL Zhao and KR Guo, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 222, 107258 (2022). (DOI: 10.1016/j.ijmecsci.2022.107258) (abstract)
Exploring High Thermal Conductivity Amorphous Polymers Using Reinforcement Learning, RM Ma and HF Zhang and TF Luo, ACS APPLIED MATERIALS & INTERFACES, 14, 15587-15598 (2022). (DOI: 10.1021/acsami.1c23610) (abstract)
Fracture mechanism and temperature/size-dependent thermal conductivity in gallium selenide monolayer, TBT Tran and TH Fang and DQ Doan, VACUUM, 201, 111037 (2022). (DOI: 10.1016/j.vacuum.2022.111037) (abstract)
Contribution of atomistic study to better understand water saturation effect on mechanical behavior of rocks in triaxial, LP Zhu and WQ Shen and MC He and JF Shao, COMPUTERS AND GEOTECHNICS, 146, 104738 (2022). (DOI: 10.1016/j.compgeo.2022.104738) (abstract)
Implementations of replica-permutation and replica sub-permutation methods into LAMMPS, M Yamauchi and G La Penna and SG Itoh and H Okumura, COMPUTER PHYSICS COMMUNICATIONS, 276, 108362 (2022). (DOI: 10.1016/j.cpc.2022.108362) (abstract)
Deformation and cracking phenomena in cold sprayed 6061 Al alloy powders with nanoscale aluminum oxide films, A Navabi and M Vandadi and T Bond and V Rahneshin and J Obayemi and R Ahmed and JE Oghenevweta and V Champagne and N Rahbar and WO Soboyejo, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 841, 143036 (2022). (DOI: 10.1016/j.msea.2022.143036) (abstract)
Significance of atomic-scale defects in flexible surfaces on local solvent and ion behaviour, V Marinova and CL Freeman and JH Harding, FARADAY DISCUSSIONS, 235, 289-306 (2022). (DOI: 10.1039/d1fd00082a) (abstract)
Molecular dynamics simulation study of heat transfer across solid-fluid interfaces in a simple model system, S Schmitt and T Vo and MP Lautenschlaeger and S Stephan and H Hasse, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2022.2057364) (abstract)
Impact of collagen-like peptide (CLP) heterotrimeric triple helix design on helical thermal stability and hierarchical assembly: a coarse- grained molecular dynamics simulation study, PA Taylor and AM Kloxin and A Jayaraman, SOFT MATTER, 18, 3177-3192 (2022). (DOI: 10.1039/d2sm00087c) (abstract)
Two-step heat fusion kinetics and mechanical performance of thermoplastic interfaces, SJ Wang and JX Shi and T Shimizu and J Xu and ZP Xu, SCIENTIFIC REPORTS, 12, 5701 (2022). (DOI: 10.1038/s41598-022-09573-3) (abstract)
Facilitated dissociation of nucleoid-associated proteins from DNA in the bacterial confinement, Z Kosar and AG Attar and A Erbas, BIOPHYSICAL JOURNAL, 121, 1119-1133 (2022). (DOI: 10.1016/j.bpj.2022.03.002) (abstract)
Deep dive into machine learning density functional theory for materials science and chemistry, L Fiedler and K Shah and M Bussmann and A Cangi, PHYSICAL REVIEW MATERIALS, 6, 040301 (2022). (DOI: 10.1103/PhysRevMaterials.6.040301) (abstract)
Data-centric framework for crystal structure identification in atomistic simulations using machine learning, HW Chung and R Freitas and G Cheon and EJ Reed, PHYSICAL REVIEW MATERIALS, 6, 043801 (2022). (DOI: 10.1103/PhysRevMaterials.6.043801) (abstract)
Temperature effects on the structure and mechanical properties of vapor deposited a-SiO2, V Jambur and M Molina-Ruiz and T Dauer and D Horton- Bailey and R Vallery and D Gidley and TH Metcalf and X Liu and F Hellman and I Szlufarska, JOURNAL OF NON-CRYSTALLINE SOLIDS, 587, 121588 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121588) (abstract)
New insight on the interfacial behavior between graphene-based membranes and protonated silicon-dioxide via molecular dynamics simulations, Y Yang and J Cao, APPLIED SURFACE SCIENCE, 590, 152727 (2022). (DOI: 10.1016/j.apsusc.2022.152727) (abstract)
Hybrid machine-learning-assisted stochastic nano-indentation behaviour of twisted bilayer graphene, KK Gupta and L Roy and S Dey, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 167, 110711 (2022). (DOI: 10.1016/j.jpcs.2022.110711) (abstract)
Origin of the non-linear elastic behavior of silicate glasses, Z Zhang and S Ispas and W Kob, ACTA MATERIALIA, 231, 117855 (2022). (DOI: 10.1016/j.actamat.2022.117855) (abstract)
Using characteristic structural motifs in metallic liquids to predict glass forming ability, WP Weeks and KM Flores, INTERMETALLICS, 145, 107560 (2022). (DOI: 10.1016/j.intermet.2022.107560) (abstract)
Atomistic insights into the mixed-alkali effect in phosphosilicate glasses, A Atila and Y Ouldhnini and S Ouaskit and A Hasnaoui, PHYSICAL REVIEW B, 105, 134101 (2022). (DOI: 10.1103/PhysRevB.105.134101) (abstract)
Predicting Melt Curves of Energetic Materials Using Molecular Models, GM Tow and JP Larentzos and MS Sellers and M Lisal and JK Brennan, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202100363 (2022). (DOI: 10.1002/prep.202100363) (abstract)
Atomic coordination dictates vibrational characteristics and thermal conductivity in amorphous carbon, A Giri and CJ Dionne and PE Hopkins, NPJ COMPUTATIONAL MATERIALS, 8, 55 (2022). (DOI: 10.1038/s41524-022-00741-7) (abstract)
Broken-symmetry states at half-integer band fillings in twisted bilayer graphene, S Bhowmik and B Ghawri and N Leconte and S Appalakondaiah and M Pandey and PS Mahapatra and D Lee and K Watanabe and T Taniguchi and J Jung and A Ghosh and U Chandni, NATURE PHYSICS, 18, 639-+ (2022). (DOI: 10.1038/s41567-022-01557-4) (abstract)
Hierarchical clustering analysis of hydrogen bond networks in aqueous solutions, YX Feng and HW Fang and YT Gao and K Ni, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9707-9717 (2022). (DOI: 10.1039/d2cp00099g) (abstract)
The characterization of cold welding process in CuZr metallic glasses with dissimilar alloying compositions, AM Abed and SA Jasim and MMA Lashin and MN Rodin and MZ Mahmoud and MH Ali and I Husein and MM Kadhim and AH Abdulkadhim and L Thangavelu and YF Mustafa and AH Jabbar, MATERIALS TODAY COMMUNICATIONS, 31, 103471 (2022). (DOI: 10.1016/j.mtcomm.2022.103471) (abstract)
Pore size distribution of carbon black: An approach from a coarse- grained potential, P Velez and GL Luque and DE Barraco and AA Franco and EPM Leiva, COMPUTATIONAL MATERIALS SCIENCE, 209, 111409 (2022). (DOI: 10.1016/j.commatsci.2022.111409) (abstract)
Investigating residual stress evolution in the deposition process of diamond-like carbon film through molecular dynamics, N Kametani and M Nakamura and K Yashiro and T Takaki, COMPUTATIONAL MATERIALS SCIENCE, 209, 111420 (2022). (DOI: 10.1016/j.commatsci.2022.111420) (abstract)
Thermal decomposition of core-shell structured HMX@Al nanoparticle simulated by reactive molecular dynamics, JC Ji and WH Zhu, COMPUTATIONAL MATERIALS SCIENCE, 209, 111405 (2022). (DOI: 10.1016/j.commatsci.2022.111405) (abstract)
Electric resonance-induced hydrate dissociation acceleration to extract methane gas, YX Qu and QY Meng and WY Liu and ZM Pan and WJ Fang and YD Wang and B Liu, FUEL, 321, 124014 (2022). (DOI: 10.1016/j.fuel.2022.124014) (abstract)
Strain-modulated initial oxidation of Al((1-x))Ni(x )alloy surface, YH Wu and WS Yu and SP Shen, APPLIED SURFACE SCIENCE, 592, 153294 (2022). (DOI: 10.1016/j.apsusc.2022.153294) (abstract)
Broad low-frequency phonon resonance for increased across-tube heat transport, L Qiu and FC Li and N Zhu and YH Feng and XL Zhang and XH Zhang, PHYSICAL REVIEW B, 105, 165406 (2022). (DOI: 10.1103/PhysRevB.105.165406) (abstract)
Dynamic deformation of Al under shock loading, K Zhao and Y Li and F Zhao, COMPUTATIONAL MATERIALS SCIENCE, 209, 111406 (2022). (DOI: 10.1016/j.commatsci.2022.111406) (abstract)
Melting at Mg/Al interface in Mg-Al-Mg nanolayer by molecular dynamics simulations, XQ Lv and XY Li, NANOTECHNOLOGY, 33, 145701 (2022). (DOI: 10.1088/1361-6528/ac45c1) (abstract)
Investigation on the interfacial heat transport between epoxy and the edge of amino-functionalized graphene, BC Wang and W Shao and Q Cao and Z Cui, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 191, 122850 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122850) (abstract)
Atomic understanding of the densification removal mechanism during chemical mechanical polishing of fused glass, W Liu and S Yuan and XG Guo, APPLIED SURFACE SCIENCE, 591, 153166 (2022). (DOI: 10.1016/j.apsusc.2022.153166) (abstract)
Molecular dynamics study on mechanical properties of helical graphenes/epoxy nanocomposites, CH Zhu and MG Liu and N Wei and JH Zhao, COMPUTATIONAL MATERIALS SCIENCE, 209, 111408 (2022). (DOI: 10.1016/j.commatsci.2022.111408) (abstract)
Core structure and Peierls barrier of basal edge dislocations in Ti3AlC2 MAX phase, R Hossain and H Kimizuka and Y Shiihara and S Ogata, COMPUTATIONAL MATERIALS SCIENCE, 209, 111366 (2022). (DOI: 10.1016/j.commatsci.2022.111366) (abstract)
Molecular dynamics simulations to assess the radiation resistance of different crystal orientations of diamond under neutron irradiation, TQ Liu and T Shao and FL Lyu and XJ Lai and AH Shen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 035005 (2022). (DOI: 10.1088/1361-651X/ac4c98) (abstract)
Phase Transition of n -Heptane/Ethanol Blends from Subcritical to Supercritical Conditions, RT He and P Yi and T Li and YZ Zhang and R Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 185, 122405 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122405) (abstract)
N ways to simulate short-range particle systems: Automated algorithm selection with the node-level library AutoPas, FA Gratl and S Seckler and HJ Bungartz and P Neumann, COMPUTER PHYSICS COMMUNICATIONS, 273, 108262 (2022). (DOI: 10.1016/j.cpc.2021.108262) (abstract)
Pair structure, diffusion and pressure in liquid CuZr alloys from ab initio simulations: assessing the sensitivity to the energy cutoff, S Amokrane and A Ayadim and L Levrel and N Jakse, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 035010 (2022). (DOI: 10.1088/1361-651X/ac5232) (abstract)
Atomistic simulation and interatomic potential comparison in alpha- Al2O3: lattice, surface and extended-defects properties, QQ Xu and N Salles and J Chevalier and J Amodeo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 035008 (2022). (DOI: 10.1088/1361-651X/ac4d76) (abstract)
Atomic insight into iron corrosion exposed to supercritical water environment with an improved Fe-H2O reactive force field, Y Huang and CW Hu and ZG Xiao and N Gao and QT Wang and ZX Liu and WY Hu and HQ Deng, APPLIED SURFACE SCIENCE, 580, 152300 (2022). (DOI: 10.1016/j.apsusc.2021.152300) (abstract)
Atomistic to continuum scale investigations on mechanical properties of epoxy bonded fiber reinforced polymer composite systems under hygro- thermal exposures, BS Sindu and S Sasmal, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 035012 (2022). (DOI: 10.1088/1361-651X/ac5565) (abstract)
Impact of Variations in Water Concentration on the Nanomechanical Behavior of Type I Collagen Microfibrils in Annulus Fibrosus, S Bhattacharya and DK Dubey, JOURNAL OF BIOMECHANICAL ENGINEERING- TRANSACTIONS OF THE ASME, 144, 041004 (2022). (DOI: 10.1115/1.4052563) (abstract)
The disentanglement and shear properties of amorphous polyethylene during friction: Insights from molecular dynamics simulations, T Zheng and SK Wang and L Zhou and X Li and HC Zhang, APPLIED SURFACE SCIENCE, 580, 152301 (2022). (DOI: 10.1016/j.apsusc.2021.152301) (abstract)
Influence of plasmonic metals (Ag, Cu) on overall CO2 photoreduction activity of beta-Ga2O3, N Ojha and AK Metya and S Kumar, APPLIED SURFACE SCIENCE, 580, 152315 (2022). (DOI: 10.1016/j.apsusc.2021.152315) (abstract)
Study on the Vertical Ultrasonic Vibration-Assisted Nanomachining Process on Single-Crystal Silicon, JQ Wang and YQ Geng and ZH Li and YD Yan and XC Luo and PF Fan, JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING-TRANSACTIONS OF THE ASME, 144, 041013 (2022). (DOI: 10.1115/1.4052356) (abstract)
Pressure-sensitive conversions between Cassie and Wenzel wetting states on a nanocorrugated surface, D Vanzo and A Luzar and D Bratko, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 323 (2022). (DOI: 10.1007/s00339-022-05458-4) (abstract)
Effects of functional group type and coverage on the interfacial strength and load transfer of graphene-polyethylene nanocomposites: a molecular dynamics simulation, MR Karimi and K Abrinia and KM Hamdia and SM Hashemianzadeh and M Baniassadi, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 341 (2022). (DOI: 10.1007/s00339-022-05427-x) (abstract)
Influence of compositional complexity on species diffusion behavior in high-entropy solid-solution alloys, A Seoane and D Farkas and XM Bai, JOURNAL OF MATERIALS RESEARCH, 37, 1403-1415 (2022). (DOI: 10.1557/s43578-022-00545-x) (abstract)
Plastic Softening Induced by High-Frequency Vibrations Accompanying Uniaxial Tension in Aluminum, ZY Zhao and JX Liu and A Siddiq, NANOMATERIALS, 12, 1239 (2022). (DOI: 10.3390/nano12071239) (abstract)
Quantitative Strain and Topography Mapping of 2D Materials Using Nanobeam Electron Diffraction, J Sickel and M Asbach and C Gammer and R Bratschitsch and H Kohl, MICROSCOPY AND MICROANALYSIS, 28, 701-715 (2022). (DOI: 10.1017/S1431927622000502) (abstract)
Near-Interface Defects in Graphene/H-BN In-Plane Heterostructures: Insights into the Interfacial Thermal Transport, NN Zhang and BM Zhou and DB Li and DF Qi and YL Wu and HY Zheng and B Yang, NANOMATERIALS, 12, 1044 (2022). (DOI: 10.3390/nano12071044) (abstract)
Computational diffraction reveals long-range strains, distortions and disorder in molecular dynamics simulations of irradiated single crystals, A Boulle and A Chartier and A Debelle and X Jin and JP Crocombette, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 55, 296-309 (2022). (DOI: 10.1107/S1600576722001406) (abstract)
Molecular dynamics investigation of a one-component model for the stacking motif in complex alloy structures, JW Yeh and K Tomita and Y Imanari and M Uchida, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 55, 284-288 (2022). (DOI: 10.1107/S1600576722001145) (abstract)
Comparing Microscopic and Macroscopic Dynamics in a Paradigmatic Model of Glass-Forming Molecular Liquid, G Porpora and F Rusciano and R Pastore and F Greco, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 3556 (2022). (DOI: 10.3390/ijms23073556) (abstract)
Molecular Simulation Study and Analytical Model for Oil-Water Two-Phase Fluid Transport in Shale Inorganic Nanopores, W Zhang and QH Feng and S Wang and XM Zhang and JY Zhang and XP Cao, ENERGIES, 15, 2521 (2022). (DOI: 10.3390/en15072521) (abstract)
Spherical indentation test for quasi-non-destructive characterisation of asphalt concrete, H Fadil and D Jelagin and MN Partl, MATERIALS AND STRUCTURES, 55, 102 (2022). (DOI: 10.1617/s11527-022-01945-5) (abstract)
Ultrafast rectifying counter-directional transport of proton and metal ions in metal-organic framework-based nanochannels, J Lu and HY Xu and H Yu and XY Hu and J Xia and YL Zhu and FC Wang and HA Wu and L Jiang and HT Wang, SCIENCE ADVANCES, 8, eabl5070 (2022). (DOI: 10.1126/sciadv.abl5070) (abstract)
Quantifying the Effects of Bed Roughness on Transit Time Distributions via Direct Numerical Simulations of Turbulent Hyporheic Exchange, GC Shen and JL Yuan and MS Phanikumar, WATER RESOURCES RESEARCH, 58, e2021WR030503 (2022). (DOI: 10.1029/2021WR030503) (abstract)
Stable Two-dimensional Nanoconfined Ionic Liquids with Highly Efficient Ionic Conductivity, MY Dong and KY Zhang and XY Wan and SL Wang and SK Fan and ZZ Ye and YQ Wang and YG Yan and XS Peng, SMALL, 18, 2108026 (2022). (DOI: 10.1002/smll.202108026) (abstract)
A Computational Procedure for Atomistic Modelling of Polyphosphazenes towards Better Capturing Molecular-Level Structuring and Thermo- Mechanical Properties, K Chen and B Demir, POLYMERS, 14, 1451 (2022). (DOI: 10.3390/polym14071451) (abstract)
Phase Transformation in TiNi Nano-Wafers for Nanomechanical Devices with Shape Memory Effect, A Kartsev and PV Lega and AP Orlov and AI Pavlov and S von Gratowski and VV Koledov and AS Ilin, NANOMATERIALS, 12, 1107 (2022). (DOI: 10.3390/nano12071107) (abstract)
Relaxation Dynamics in the Energy Landscape of Glass-Forming Liquids, Y Nishikawa and M Ozawa and A Ikeda and P Chaudhuri and L Berthier, PHYSICAL REVIEW X, 12, 021001 (2022). (DOI: 10.1103/PhysRevX.12.021001) (abstract)
Charge-induced proton penetration across two-dimensional clay materials, L Shi and YS Gao and ZX Ying and A Xu and YH Cheng, NANOSCALE, 14, 6518-6525 (2022). (DOI: 10.1039/d2nr00262k) (abstract)
Implementation of residue-level coarse-grained models in GENESIS for large-scale molecular dynamics simulations, C Tan and JW Jung and C Kobayashi and DU La Torre and S Takada and Y Sugita, PLOS COMPUTATIONAL BIOLOGY, 18, e1009578 (2022). (DOI: 10.1371/journal.pcbi.1009578) (abstract)
Imidazolium-Type Anion Exchange Membranes for Improved Organic Acid Transport and Permselectivity in Electrodialysis, ML Jordan and T Kulkarni and DI Senadheera and R Kumar and YJ Lin and CG Arges, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, 043511 (2022). (DOI: 10.1149/1945-7111/ac6448) (abstract)
Effect of Temperature and Strain Rate Variation on Tensile Properties of a Defective Nanocrystalline Copper-Tantalum Alloy, MK Gupta and RP Mahapatra and V Panwar, JOURNAL OF SCIENTIFIC & INDUSTRIAL RESEARCH, 81, 358-366 (2022). (abstract)
A Framework for Comparing Multi-Objective Optimization Approaches for a Stormwater Drainage Pumping System to Reduce Energy Consumption and Maintenance Costs, MM Wang and S Zheng and C Sweetapple, WATER, 14, 1248 (2022). (DOI: 10.3390/w14081248) (abstract)
Formation of cellular close-ended tunneling nanotubes through mechanical deformation, M Chang and OC Lee and G Bu and J Oh and NO Yunn and SH Ryu and HB Kwon and AB Kolomeisky and SH Shim and J Doh and JH Jeon and JB Lee, SCIENCE ADVANCES, 8, eabj3995 (2022). (DOI: 10.1126/sciadv.abj3995) (abstract)
Molecular Dynamics Simulation and Cryo-Electron Microscopy Investigation of AOT Surfactant Structure at the Hydrated Mica Surface, DM Long and JA Greathouse and GP Xu and KL Jungjohann, MINERALS, 12, 479 (2022). (DOI: 10.3390/min12040479) (abstract)
Atomistic Insights into the Competition between Damage and Dynamic Recrystallization Stimulated by the Precipitate Mg17Al12 in Magnesium Alloys, Y Tang and C Xie and JB Chen and XF Wang, METALS, 12, 633 (2022). (DOI: 10.3390/met12040633) (abstract)
Cluster Hardening Effects on Twinning in Mg-Zn-Ca Alloys, RX Liu and J Wang and LY Wang and XQ Zeng and ZH Jin, METALS, 12, 693 (2022). (DOI: 10.3390/met12040693) (abstract)
Molecular Dynamics Study of Phosphorus Migration in Sigma 3(111) and Sigma 5(0-13) Grain Boundaries of alpha-Iron, K Ebihara and T Suzudo, METALS, 12, 662 (2022). (DOI: 10.3390/met12040662) (abstract)
Study on Phonon Localization in Silicon Film by Molecular Dynamics, J Zhang and HC Zhang and Q Wang and WB Sun and D Zhang, COATINGS, 12, 422 (2022). (DOI: 10.3390/coatings12040422) (abstract)
Comparison of Vibration-Assisted Scratch Characteristics of SiC Polytypes (3C-, 4H-and 6H-SiC), WQ Lin and ZW Hu and Y Chen and YQ Zhang and YQ Yu and XP Xu and J Zhang, MICROMACHINES, 13, 640 (2022). (DOI: 10.3390/mi13040640) (abstract)
The Dislocation- and Cracking-Mediated Deformation of Single Asperity GaAs during Plowing Using Molecular Dynamics Simulation, BZ Li and JY Li and WG Fan and T Xuan and JH Xu, MICROMACHINES, 13, 502 (2022). (DOI: 10.3390/mi13040502) (abstract)
The Contribution of Various Plasticity Mechanisms to the Deformation Behavior of Gradient Nanograined FeNi Alloy, AV Korchuganov and KP Zolnikov and DS Kryzhevich, METALS, 12, 573 (2022). (DOI: 10.3390/met12040573) (abstract)
Optimization of Monolayer MoS2 with Prescribed Mechanical Properties, W Kus and MJ Akhter and T Burczynski, MATERIALS, 15, 2812 (2022). (DOI: 10.3390/ma15082812) (abstract)
Grain boundary segregation induced strong UHTCs at elevated temperatures: A universal mechanism from conventional UHTCs to high entropy UHTCs, FZ Dai and B Wen and YJ Sun and YX Ren and HM Xiang and YC Zhou, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 123, 26-33 (2022). (DOI: 10.1016/j.jmst.2021.12.074) (abstract)
The study of polydimethylsiloxane nanocone distortion in the demolding process using molecular dynamics method, AHA Manap and L Shamsuddin and K Mohamed, AIP ADVANCES, 12, 045011 (2022). (DOI: 10.1063/5.0078072) (abstract)
Reactive molecular dynamics simulations of thermal and shear-driven oligomerization, FH Bhuiyan and SH Kim and A Martini, APPLIED SURFACE SCIENCE, 591, 153209 (2022). (DOI: 10.1016/j.apsusc.2022.153209) (abstract)
Effects of grain size and protrusion height on the surface integrity generation in the nanogrinding of 6H-SiC, ZH Wu and LC Zhang and SY Yang and CH Wu, TRIBOLOGY INTERNATIONAL, 171, 107563 (2022). (DOI: 10.1016/j.triboint.2022.107563) (abstract)
Modeling swelling effects during coffee extraction with smoothed particle hydrodynamics, CJ Mo and L Navarini and FS Liverani and M Ellero, PHYSICS OF FLUIDS, 34, 043104 (2022). (DOI: 10.1063/5.0086897) (abstract)
Study of Hypervelocity Impingement for Cu Nanoparticles on CuCr Alloy Target Electrodes in Initiating Vacuum Breakdown, YY Zhang and H Yu and FP Deng and XJ Qian and CL Lang, IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION, 29, 559-566 (2022). (DOI: 10.1109/TDEI.2022.3163787) (abstract)
Atomistic Modeling of the Structural and Dynamic Properties of Aqueous NaCl and Na2SO4 Solutions in the Interlayer Space of Ettringite, EV Tararushkin and VV Pisarev and AG Kalinichev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 818-823 (2022). (DOI: 10.1134/S0036024422040318) (abstract)
Atomistic Computer Modeling of Hydrocalumite As an Adsorbent for Radioactive Anions from Aqueous Solutions, AA Glushak and EV Tararushkin and AG Kalinichev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 748-750 (2022). (DOI: 10.1134/S0036024422040094) (abstract)
Chemical reaction of Ni/Al interface associated with perturbation growth under shock compression, YF Xie and JL Shao and R Liu and PW Chen, PHYSICS OF FLUIDS, 34, 044111 (2022). (DOI: 10.1063/5.0089368) (abstract)
Direct simulation of blood flow with heterogeneous cell suspensions in a patient-specific capillary network, K Ostalowski and JF Tan, PHYSICS OF FLUIDS, 34, 041912 (2022). (DOI: 10.1063/5.0088342) (abstract)
Enhanced electroactive beta-phase formation in electrospun poly (vinylidene fluoride-co-hexafluoropropylene) nanowires with gold nanoparticles, X Zhou and T Suo, ACTA MECHANICA SINICA, 38, 122015 (2022). (DOI: 10.1007/s10409-022-09036-x) (abstract)
On the snap-through time of a nanoscale elastic strip, ZY Zhao and JX Liu and AK Soh and C Tang, ACTA MECHANICA SINICA, 38, 121219 (2022). (DOI: 10.1007/s10409-022-09010-x) (abstract)
Molecular Dynamics Simulation of Compression of Nanocrystalline Magnesium Under Different Conditions, QH Yang and C Xue and ZB Chu and YG Li and LF Ma, RARE METAL MATERIALS AND ENGINEERING, 51, 1293-1303 (2022). (abstract)
Impacts of inorganic salts ions on the polar components desorption efficiency from tight sandstone: A molecular dynamics simulation and QCM-D study, S Wang and J Wang and HQ Liu and HQ Zhang and FN Liu and RO Erik, PETROLEUM SCIENCE, 19, 900-915 (2022). (DOI: 10.1016/j.petsci.2021.10.030) (abstract)
Coarse-Grained Modeling and Mechanical Behaviors of Actin-Spectrin- Microtubule Complex in Axonal Cytoskeleton, YZ Wang and X Wei and B Gong and Y Lin and J Qian, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 14, 2250022 (2022). (DOI: 10.1142/S1758825122500223) (abstract)
Molecular Modeling is an Enabling Approach to Complement and Enhance Channelopathy Research, MT Zimmermann, COMPREHENSIVE PHYSIOLOGY, 12, 3141-3166 (2022). (DOI: 10.1002/cphy.c190047) (abstract)
Generative design, manufacturing, and molecular modeling of 3D architected materials based on natural language input, YC Hsu and ZZ Yang and MJ Buehler, APL MATERIALS, 10, 041107 (2022). (DOI: 10.1063/5.0082338) (abstract)
Material removal mechanism and deformation characteristics of GaN surface at the nanoscale, VT Nguyen and TH Fang, MICRO AND NANOSTRUCTURES, 164, 107159 (2022). (DOI: 10.1016/j.spmi.2022.107159) (abstract)
Granular mixtures discharging through a silo with lateral orifice, VKR Anyam and KA Reddy, PHYSICS OF FLUIDS, 34, 043319 (2022). (DOI: 10.1063/5.0086936) (abstract)
Heterogeneous relational message passing networks for molecular dynamics simulations, Z Wang and C Wang and SB Zhao and Y Xu and SG Hao and CY Hsieh and BL Gu and WH Duan, NPJ COMPUTATIONAL MATERIALS, 8, 53 (2022). (DOI: 10.1038/s41524-022-00739-1) (abstract)
Double helical pi-aggregate nanoarchitectonics for amplified circularly polarized luminescence, Y Wang and DA Niu and GH Ouyang and MH Liu, NATURE COMMUNICATIONS, 13, 1710 (2022). (DOI: 10.1038/s41467-022-29396-0) (abstract)
The fate of bulk nanobubbles under gas dissolution, HG Zhang and S Chen and ZJ Guo and XR Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9685-9694 (2022). (DOI: 10.1039/d2cp00283c) (abstract)
Mixed metal node effect in zeolitic imidazolate frameworks, RSK Madsen and M Stepniewska and YJ Yang and A Qiao and WMW Winters and C Zhou and J Konig and JC Mauro and YZ Yue, RSC ADVANCES, 12, 10815-10824 (2022). (DOI: 10.1039/d2ra00744d) (abstract)
Many-Body Neural Network-Based Force Field for Structure-Based Coarse- Graining of Water, A Moradzadeh and NR Aluru, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 2031-2041 (2022). (DOI: 10.1021/acs.jpca.1c09786) (abstract)
Collective Variables for Free Energy Surface Tailoring: Understanding and Modifying Functionality in Systems Dominated by Rare Events, D Mendels and JJ de Pablo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 2830-2837 (2022). (DOI: 10.1021/acs.jpclett.2c00317) (abstract)
Defect-Engineered Thermal Transport in Wrinkled Graphene: A Comprehensive Molecular Dynamics Study, HS Qin and Y Chen and YF Wu and MQ Li and YL Liu and QX Pei, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 5759-5766 (2022). (DOI: 10.1021/acs.jpcc.2c00324) (abstract)
Unveiling the Bonding Nature of C-3 Intermediates in the CO2 Reduction Reaction through the Oxygen-Deficient Cu2O(110) Surface-A DFT Study, CC Chang and MS Ku and WH Lien and SF Hung, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 5502-5512 (2022). (DOI: 10.1021/acs.jpcc.1c08989) (abstract)
Molecular Dynamics Study of Optically Controlled Phase Change Materials, Y Wang and SM Wang and J Shi and ZQ Chen and LS Sheng and TT Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 5443-5456 (2022). (DOI: 10.1021/acs.jpcc.1c10726) (abstract)
Atomistic simulation on the generation of defects in Cu/SiC composites during cooling, YN Xiong and WY Hu and Y Shu and X Luo and ZB Zhang and JZ He and CC Yin and KH Zheng, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 123, 1-12 (2022). (DOI: 10.1016/j.jmst.2021.10.058) (abstract)
Nano-projectiles impact on graphene/SiC laminates, H Tian and B Zhang, APPLIED SURFACE SCIENCE, 591, 153113 (2022). (DOI: 10.1016/j.apsusc.2022.153113) (abstract)
Probing grain boundary dependence of damage evolution under shock loading in a variety of FCC metals, S Chandra and MK Samal and VM Chavan, PHYSICS LETTERS A, 436, 128091 (2022). (DOI: 10.1016/j.physleta.2022.128091) (abstract)
Nitrogen incorporation in graphene nanowalls via plasma processes: Experiments and simulations, A Jagodar and J Berndt and T Strunskus and T Lecas and E Kovacevic and P Brault and E von Wahl, APPLIED SURFACE SCIENCE, 591, 153165 (2022). (DOI: 10.1016/j.apsusc.2022.153165) (abstract)
Invariant surface elastic properties in FCC metals and their correlation to bulk properties revealed by machine learning methods, XL Chen and R Dingreville and T Richeton and S Berbenni, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 163, 104852 (2022). (DOI: 10.1016/j.jmps.2022.104852) (abstract)
Molecular modeling of chemical admixtures; opportunities and challenges, AK Mohamed and SA Weckwerth and RK Mishra and H Heinz and RJ Flatt, CEMENT AND CONCRETE RESEARCH, 156, 106783 (2022). (DOI: 10.1016/j.cemconres.2022.106783) (abstract)
Surface reconstruction of oxidized platinum nanoparticles using classical molecular dynamics simulations, R Slapikas and I Dabo and SB Sinnott, COMPUTATIONAL MATERIALS SCIENCE, 209, 111364 (2022). (DOI: 10.1016/j.commatsci.2022.111364) (abstract)
Development of a force field for modeling lithium borosilicate glasses, S Urata and T Miyajima and N Kayaba and L Deng and JC Du, INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE, 13, 444-456 (2022). (DOI: 10.1111/ijag.16570) (abstract)
Indentation of graphene nano-bubbles, F Faraji and M Neek-Amal and EC Neyts and FM Peeters, NANOSCALE, 14, 5876-5883 (2022). (DOI: 10.1039/d2nr01207c) (abstract)
Reentrant transitions in a mixture of small and big particles interacting via soft repulsive potential, I Azizi and AY Grosberg and Y Rabin, PHYSICAL REVIEW E, 105, L032604 (2022). (DOI: 10.1103/PhysRevE.105.L032604) (abstract)
Critical peeling of tethered nanoribbons, A Silva and E Tosatti and A Vanossi, NANOSCALE, 14, 6384-6391 (2022). (DOI: 10.1039/d2nr00214k) (abstract)
Stochastic core-shell (SCS) approximation for accelerated atomistic modeling of irradiation-induced damage in materials, E Torres and C Maxwell and TP Kaloni, COMPUTATIONAL MATERIALS SCIENCE, 209, 111337 (2022). (DOI: 10.1016/j.commatsci.2022.111337) (abstract)
The investigation of surface corrosion of Fe3C in H2SO4 solution and the role of thiophene as an inhibitor by ReaxFF molecular dynamics, N Farzi and MH Hydarifar and ME Izadi, MATERIALS CHEMISTRY AND PHYSICS, 283, 125984 (2022). (DOI: 10.1016/j.matchemphys.2022.125984) (abstract)
Element segregation and thermal stability of Ni-Rh nanoparticles, YS Xu and G Wang and P Qian and YJ Su, JOURNAL OF SOLID STATE CHEMISTRY, 311, 123096 (2022). (DOI: 10.1016/j.jssc.2022.123096) (abstract)
Investigation of the thermal properties of Cu-Ag core-shell nanowires using molecular dynamics simulation, J Sarkar and S Ganguly, PHYSICA B-CONDENSED MATTER, 636, 413876 (2022). (DOI: 10.1016/j.physb.2022.413876) (abstract)
Rational design of electrolytes operating at low temperatures: Does the co-solvent with a lower melting point correspond to better performance?, XH Deng and S Zhang and C Chen and QH Lan and GZ Yang and TT Feng and HP Zhou and HY Wang and ZQ Xu and MQ Wu, ELECTROCHIMICA ACTA, 415, 140268 (2022). (DOI: 10.1016/j.electacta.2022.140268) (abstract)
Accurate tight-binding model for twisted bilayer graphene describes topological flat bands without geometric relaxation, S Pathak and T Rakib and R Hou and A Nevidomskyy and E Ertekin and HT Johnson and LK Wagner, PHYSICAL REVIEW B, 105, 115141 (2022). (DOI: 10.1103/PhysRevB.105.115141) (abstract)
Study of interfacial properties of water plus methane plus oil three- phase systems by a simple molecular simulation protocol, YF Yang and MFAC Ruslan and SY Sun, JOURNAL OF MOLECULAR LIQUIDS, 356, 118951 (2022). (DOI: 10.1016/j.molliq.2022.118951) (abstract)
Investigation on the local structure and properties of molten Li2CO3-K2CO3 binary salts by machine learning potentials, TX Feng and B Yang and GM Lu, JOURNAL OF MOLECULAR LIQUIDS, 356, 118979 (2022). (DOI: 10.1016/j.molliq.2022.118979) (abstract)
Molecular dynamics simulation of nano-crack formation in asphalt binder with different SARA fractions, W Sun and H Wang, MOLECULAR SIMULATION, 48, 789-800 (2022). (DOI: 10.1080/08927022.2022.2055011) (abstract)
A Molecular Analysis of Critical Factors for Interface and Size Effects on Heat Conduction in Nanoconfined Water Film, L Jin and LP Zhou and XZ Du, JOURNAL OF THERMAL SCIENCE, 31, 1155-1166 (2022). (DOI: 10.1007/s11630-022-1600-2) (abstract)
Analysis of Stiction in Nanoelectromechanical Systems Using Molecular Dynamics Simulations and Continuum Theory, RC Batra and A Sircar, JOURNAL OF ELASTICITY, 151, 143-157 (2022). (DOI: 10.1007/s10659-022-09887-3) (abstract)
Atomic insights into combustion mechanism of nano-aluminum hydride, Y Zhao and DX Ma and Z Mei and FQ Zhao and SY Xu and XH Ju, INTERNATIONAL JOURNAL OF ENERGY RESEARCH, 46, 11079-11091 (2022). (DOI: 10.1002/er.7910) (abstract)
Polymer physics reveals a combinatorial code linking 3D chromatin architecture to 1D chromatin states, A Esposito and S Bianco and AM Chiariello and A Abraham and L Fiorillo and M Conte and R Campanile and M Nicodemi, CELL REPORTS, 38, 110601 (2022). (DOI: 10.1016/j.celrep.2022.110601) (abstract)
Insights on low cycle fatigue crack formation and propagation mechanism: A microstructurally-sensitive modeling, K Song and KM Wang and LB Zhang and L Zhao and LY Xu and YD Han and KD Hao, INTERNATIONAL JOURNAL OF PLASTICITY, 154, 103295 (2022). (DOI: 10.1016/j.ijplas.2022.103295) (abstract)
Study of deformation mechanism of structural anisotropy in 4H-SiC film by nanoindentation, LH Xue and G Feng and G Wu and F Dong and K Liang and R Li and SZ Wang and S Liu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 146, 106671 (2022). (DOI: 10.1016/j.mssp.2022.106671) (abstract)
Interface mechanics of 2D materials on metal substrates, M Surana and T Ahmed and NC Admal, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 163 (2022). (DOI: 10.1016/j.jmps.2022.104831) (abstract)
The nucleation mechanism of martensite and its interaction with dislocation dipoles in dual-phase high-entropy alloys, P Wang and ZC Song and YC Lin and QQ Li and HT Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 909, 164685 (2022). (DOI: 10.1016/j.jallcom.2022.164685) (abstract)
Molecular Investigation of the Actuation of Electrowetted Nanodroplets, S Pathak and M Chakraborty and S DasGupta, LANGMUIR, 38, 3656-3665 (2022). (DOI: 10.1021/acs.langmuir.1c03037) (abstract)
Interfacial Assembly of Anisotropic Core-Shell and Hollow Microgels, AC Nickel and AA Rudov and II Potemkin and JJ Crassous and W Richtering, LANGMUIR, 38, 4351-4363 (2022). (DOI: 10.1021/acs.langmuir.2c00093) (abstract)
Synthesis, experimental testing and multi-scale modelling of graphene foam/epoxy composite, S Khosravani and MH Sadr and E Carrera and A Pagani, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2022). (DOI: 10.1080/15376494.2022.2055242) (abstract)
Tritium segregation to vacancy-type basal dislocation loops in a-Zr from molecular dynamics simulations, R Skelton and C Nowak and XW Zhou and RA Karnesky, JOURNAL OF APPLIED PHYSICS, 131, 125103 (2022). (DOI: 10.1063/5.0078048) (abstract)
New design concept for stable alpha-silicon nitride based on the initial oxidation evolution at the atomic and molecular levels, CY Guo and EH Wang and Z Fang and YP Zheng and T Yang and ZJ He and XM Hou, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 122, 156-164 (2022). (DOI: 10.1016/j.jmst.2022.01.016) (abstract)
DLPGEN: Preparing Molecular Dynamics Simulations with Support for Polarizable Force Fields, CES Bernardes, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 1471-1478 (2022). (DOI: 10.1021/acs.jcim.1c01431) (abstract)
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes, J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 209, 111367 (2022). (DOI: 10.1016/j.commatsci.2022.111367) (abstract)
An atomistic simulation study of rapid solidification kinetics and crystal defects in dilute Al-Cu alloys, M Haapalehto and T Pinomaa and L Wang and A Laukkanen, COMPUTATIONAL MATERIALS SCIENCE, 209, 111356 (2022). (DOI: 10.1016/j.commatsci.2022.111356) (abstract)
Numerical investigation of effects of particle properties on nucleation process in a sulfuric acid-water vapor mixture: Homogeneous versus heterogeneous, XH Wu and ZZ Tang and SH Lyu and Q Song and YY Duan and Z Yang, CHEMICAL PHYSICS LETTERS, 797, 139582 (2022). (DOI: 10.1016/j.cplett.2022.139582) (abstract)
Shear banding instability in multicomponent metallic glasses: Interplay of composition and short-range order, K Karimi and A Esfandiarpour and R Alvarez-Donado and MJ Alava and S Papanikolaou, PHYSICAL REVIEW B, 105, 094117 (2022). (DOI: 10.1103/PhysRevB.105.094117) (abstract)
Distance-dependent resonance energy transfer in alkyl-terminated Si nanocrystal solids, ZH Li and ZL Robinson and P Elvati and A Violi and UR Kortshagen, JOURNAL OF CHEMICAL PHYSICS, 156, 124705 (2022). (DOI: 10.1063/5.0079571) (abstract)
On the determination of Lennard-Jones parameters for polyatomic molecules, HR Mo and XQ You and KH Luo and SH Robertson, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 10147-10159 (2022). (DOI: 10.1039/d2cp00065b) (abstract)
Post irradiated microstructure and mechanical properties of pure V, N Gayathri and P Mukherjee and S Mandal and A Sarkar and U Saha and S Dey and A Dutta and TK Roy and S Neogy, JOURNAL OF NUCLEAR MATERIALS, 564, 153648 (2022). (DOI: 10.1016/j.jnucmat.2022.153648) (abstract)
Deformation mechanisms of Al thin films: In-situ TEM and molecular dynamics study, L Bajtosova and B Krivska and R Kralik and J Vesely and J Hanus and P Harcuba and J Fikar and A Yadav and M Cieslar, SCRIPTA MATERIALIA, 215, 114688 (2022). (DOI: 10.1016/j.scriptamat.2022.114688) (abstract)
Preparation and properties of a novel poly(lactic-acid)-based thermoplastic vulcanizate from both experiments and simulations, X Li and HL Kang and QL Luo and JX Shen, RSC ADVANCES, 12, 9534-9542 (2022). (DOI: 10.1039/d2ra00286h) (abstract)
Molecular dynamics simulations of the initial oxidation process on ferritic Fe-Cr alloy surfaces, YS Zhang and BS Chu and HL Yu and K Li and WH Wang and W Yang, RSC ADVANCES, 12, 9501-9511 (2022). (DOI: 10.1039/d1ra09329k) (abstract)
How atoms of polycrystalline Nb20.6Mo21.7Ta15.6W21.1V21.0 refractory high-entropy alloys rearrange during the melting process, SP Ju and CC Li and HT Shih, SCIENTIFIC REPORTS, 12, 5183 (2022). (DOI: 10.1038/s41598-022-09203-y) (abstract)
Atomistic simulation of the effect of radiation-induced point defects on uniaxial tension behavior of single-crystal alpha-Fe containing low carbon in solution, SM Zamzamian and SAH Feghhi and M Samadfam, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 391 (2022). (DOI: 10.1140/epjp/s13360-022-02608-8) (abstract)
Self-assembly of nanocrystals into strongly electronically coupled all- inorganic supercrystals, I Coropceanu and EM Janke and J Portner and D Haubold and TD Nguyen and A Das and CPN Tanner and JK Utterback and SW Teitelbaum and MH Hudson and NA Sarma and AM Hinkle and CJ Tassone and A Eychmuller and DT Limmer and MO de la Cruz and NS Ginsberg and DV Talapin, SCIENCE, 375, 1422-+ (2022). (DOI: 10.1126/science.abm6753) (abstract)
Simultaneous Detection of Mixed-Gas Components by Ionic-Gel Sensors with Multiple Electrodes, T Tanaka and Y Hamanaka and T Kato and K Uchida, ACS SENSORS, 7, 716-721 (2022). (DOI: 10.1021/acssensors.1c02721) (abstract)
Sliding dynamics of ring on a fixed rod-like block copolymer in rotaxane: Molecular dynamics simulations vs Lifson-Jackson formula, K Li and JX Wu and FC Guo and YX Wang and D Zhang and LX Zhang, POLYMER, 246, 124773 (2022). (DOI: 10.1016/j.polymer.2022.124773) (abstract)
Molecular dynamics study of fracture and plastic deformation of Cu/Cu64Zr36 crystalline/amorphous composites with a pre-existing void, WP Wu and ZF Peng and D Sopu and J Eckert, JOURNAL OF NON-CRYSTALLINE SOLIDS, 586, 121556 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121556) (abstract)
Dual-Force Zone Nonequilibrium Molecular Dynamics Simulations on Nanoporous Metal-Organic Framework Membranes for Separation of H-2/CH4 Mixtures, FX Wang and AT Sose and SK Singh and SA Deshmukh, ACS APPLIED NANO MATERIALS, 5, 4048-4061 (2022). (DOI: 10.1021/acsanm.2c00024) (abstract)
Entropy driving highly selective CO2 separation in nanoconfined ionic liquids, CL Wang and YL Wang and J Liu and M Wang and ZD Gan and HY He, CHEMICAL ENGINEERING JOURNAL, 440, 135918 (2022). (DOI: 10.1016/j.cej.2022.135918) (abstract)
Effect of Grain Structure on the Failure Mechanism of Cu/Cu3Sn Investigated Via Molecular Dynamic Simulations, JC Zhang and ZT Jiang and YX Zhang, FRONTIERS IN MATERIALS, 9, 860708 (2022). (DOI: 10.3389/fmats.2022.860708) (abstract)
The role of diffusion in the nucleation of calcium carbonate, XY Dou and HY Huang and YS Han, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 43, 275-281 (2022). (DOI: 10.1016/j.cjche.2021.03.039) (abstract)
Improving fatigue performance of metallic glasses with crystalline metal coating revealed by atomistic simulations, L Zhao and D Ouyang and YL Wang and KC Chan, JOURNAL OF NON-CRYSTALLINE SOLIDS, 586, 121559 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121559) (abstract)
Crystallization insights revealed by simulation solidification study of Fe63Ni33Co4 alloy melt at subcritical cooling rate, YX Luo and Z Tian and Q Zheng and L Hu and KJ Dong, JOURNAL OF NON-CRYSTALLINE SOLIDS, 586, 121557 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121557) (abstract)
Nanotwin assisted reversible formation of low angle grain boundary upon reciprocating shear load, S Li and NJ Chen and A Rohatgi and YL Li and CA Powell and S Mathaudhu and A Devaraj and SY Hu and CM Wang, ACTA MATERIALIA, 230, 117850 (2022). (DOI: 10.1016/j.actamat.2022.117850) (abstract)
Surface wettability effect on heat transfer across solid-water interfaces, BH Xi and T Zhao and QW Gao and ZX Wei and SL Zhao, CHEMICAL ENGINEERING SCIENCE, 254, 117618 (2022). (DOI: 10.1016/j.ces.2022.117618) (abstract)
Sr-doped urchin-like NiCo hydroxide and Sr-doped flower-like NiCo hydroxide@O-doped layered porous carbon for high-performance asymmetric supercapacitors with gel electrolyte, MM Wang and KH Han and JH Qi and ZC Teng and JG Zhang, JOURNAL OF CLEANER PRODUCTION, 349, 131161 (2022). (DOI: 10.1016/j.jclepro.2022.131161) (abstract)
Nanoindentation in alumina coated Al: Molecular dynamics simulations and experiments, HT Luu and S Raumel and F Dencker and M Wurz and N Merkert, SURFACE & COATINGS TECHNOLOGY, 437, 128342 (2022). (DOI: 10.1016/j.surfcoat.2022.128342) (abstract)
A review of atomic layer deposition modelling and simulation methodologies: Density functional theory and molecular dynamics, D Sibanda and ST Oyinbo and TC Jen, NANOTECHNOLOGY REVIEWS, 11, 1332-1363 (2022). (DOI: 10.1515/ntrev-2022-0084) (abstract)
Prediction of the structure and mechanical properties of polycaprolactone-silica nanocomposites and the interphase region by molecular dynamics simulations: the effect of PEGylation, CS Ezquerro and JMG Aznar and M Laspalas, SOFT MATTER, 18, 2800-2813 (2022). (DOI: 10.1039/d1sm01794b) (abstract)
Molecular dynamics simulation of carbon nanotubes diffusion in water, A Belkin and V Rudyak and S Krasnolutskii, MOLECULAR SIMULATION, 48, 752-759 (2022). (DOI: 10.1080/08927022.2022.2053119) (abstract)
Reverse Transformation in 110-Oriented Face-Centered-Cubic Single Crystals Studied by Atomic Simulations, HF Zhang and HL Yan and F Fang and N Jia, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 35, 1631-1640 (2022). (DOI: 10.1007/s40195-022-01397-4) (abstract)
Li2CO3/LiF-Rich Heterostructured Solid Electrolyte Interphase with Superior Lithiophilic and Li+-Transferred Characteristics via Adjusting Electrolyte Additives, DX Wu and J He and JD Liu and MG Wu and SA Qi and HP Wang and JD Huang and F Li and DL Tang and JM Ma, ADVANCED ENERGY MATERIALS, 12, 2200337 (2022). (DOI: 10.1002/aenm.202200337) (abstract)
Local surface crystal structure fluctuation on Li, Na and Mg metal anodes, IT Roe and SK Schnell, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2022.2053217) (abstract)
Bottom-up coarse-grain modeling of nanoscale shear bands in shocked alpha-RDX, S Izvekov and JP Larentzos and JK Brennan and BM Rice, JOURNAL OF MATERIALS SCIENCE, 57, 10627-10648 (2022). (DOI: 10.1007/s10853-022-07069-z) (abstract)
The structure of a core-softened system in a narrow slit pore, YD Fomin and AB Teslyuk, PHYSICS AND CHEMISTRY OF LIQUIDS, 60, 809-826 (2022). (DOI: 10.1080/00319104.2022.2053973) (abstract)
Unveiling RCOR1 as a rheostat at transcriptionally permissive chromatin, C Rivera and HG Lee and A Lappala and DN Wang and V Noches and M Olivares-Costa and M Sjoberg-Herrera and JT Lee and ME Andres, NATURE COMMUNICATIONS, 13, 1550 (2022). (DOI: 10.1038/s41467-022-29261-0) (abstract)
How sodium chloride extends lifetime of bulk nanobubbles in water, MY Feng and XT Ma and ZY Zhang and KH Luo and C Sun and XF Xu, SOFT MATTER, 18, 2968-2978 (2022). (DOI: 10.1039/d2sm00181k) (abstract)
Nanoindentation of nanoporous tungsten: A molecular dynamics approach, FJ Valencia and R Ortega and RI Gonzalez and EM Bringa and M Kiwi and CJ Ruestes, COMPUTATIONAL MATERIALS SCIENCE, 209, 111336 (2022). (DOI: 10.1016/j.commatsci.2022.111336) (abstract)
Tensile characteristics of boron nanotubes by using reactive molecular dynamics simulations, E Caliskan and M Kirca, COMPUTATIONAL MATERIALS SCIENCE, 209, 111368 (2022). (DOI: 10.1016/j.commatsci.2022.111368) (abstract)
Energetically favorable dislocation/nanobubble bypass mechanism in irradiation conditions, WR Jian and SZ Xu and YQ Su and IJ Beyerlein, ACTA MATERIALIA, 230, 117849 (2022). (DOI: 10.1016/j.actamat.2022.117849) (abstract)
Subnanometer Topological Tuning of the Liquid Intrusion/Extrusion Characteristics of Hydrophobic Micropores, YG Bushuev and Y Grosu and MA Chorazewski and S Meloni, NANO LETTERS, 22, 2164-2169 (2022). (DOI: 10.1021/acs.nanolett.1c02140) (abstract)
Sequential and simultaneous ion transfer into carbon nanopores during charge-discharge cycles in electrical double layer capacitors, H Takamatsu and MS Khan and T Araki and C Urita and K Urita and T Ohba, SUSTAINABLE ENERGY & FUELS, 6, 2001-2009 (2022). (DOI: 10.1039/d1se01975a) (abstract)
Homogeneous Dislocation Nucleation in Molecular Crystal Cyclotetramethylene-Tetranitramine (beta-HMX), ZC Zhang and CR Picu, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202100381 (2022). (DOI: 10.1002/prep.202100381) (abstract)
Machine-Learning a Solution for Reactive Atomistic Simulations of Energetic Materials, RK Lindsey and CH Pham and N Goldman and S Bastea and LE Fried, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202200001 (2022). (DOI: 10.1002/prep.202200001) (abstract)
Molecular dynamics study of anisotropic shock responses in oriented alpha-quartz single crystal, HD Zhang and MK Shukla and S Larson and AM Rajendran and S Jiang, JOURNAL OF MATERIALS SCIENCE, 57, 6688-6705 (2022). (DOI: 10.1007/s10853-022-07076-0) (abstract)
Emergent conformational properties of end-tailored transversely propelling polymers, KR Prathyusha and F Ziebert and R Golestanian, SOFT MATTER, 18, 2928-2935 (2022). (DOI: 10.1039/d2sm00237j) (abstract)
Adsorption of CTAB on Sapphire-cat High pH: Surface and ZetaPotential Measurements Combined with Sum-Frequency andSecond-Harmonic Generation, A Abdelmonem and YC Zhang and B Braunschweig and D Glikman and A Rumpel and W Peukert and T Begovic and XD Liu and J Lutzenkirchen, LANGMUIR, 38, 3380-3391 (2022). (DOI: 10.1021/acs.langmuir.1c03069) (abstract)
Influence of stress correlations on dislocation glide in random alloys, A Rida and E Martinez and D Rodney and PA Geslin, PHYSICAL REVIEW MATERIALS, 6, 033605 (2022). (DOI: 10.1103/PhysRevMaterials.6.033605) (abstract)
Atypical adsorption of polycarboxylate superplasticizers on calcium silicate hydrate surface: Converting interaction by solvent effects, DS Hou and X Ji and P Wang and J Zhang and MH Wang, CONSTRUCTION AND BUILDING MATERIALS, 330, 127160 (2022). (DOI: 10.1016/j.conbuildmat.2022.127160) (abstract)
Ion Transport in the EMITFSI/PVDF System at Different Temperatures: A Molecular Dynamics Simulation, MH Qu and SS Li and J Chen and YQ Xiao and JJ Xiao, ACS OMEGA, 7, 9333-9342 (2022). (DOI: 10.1021/acsomega.1c06160) (abstract)
Spatiotemporal Tracing of the Cellular Internalization Process of Rod- Shaped Nanostructures, YF Wang and QR Zhang and FL Tian and HD Wang and YF Wang and XW Ma and QQ Huang and MJ Cai and YL Ji and XC Wu and YL Gan and Y Yan and KA Dawson and ST Guo and JC Zhang and XH Shi and YP Shan and XJ Liang, ACS NANO, 16, 4059-4071 (2022). (DOI: 10.1021/acsnano.1c09684) (abstract)
Evaporation of Water Nanodroplets on Heated Surfaces: Does Nano Matter?, LR Pestana and T Head-Gordon, ACS NANO, 16, 3563-3572 (2022). (DOI: 10.1021/acsnano.1c10244) (abstract)
Synergistic effect of electric field and temperature on POSS modified natural ester insulating oil: A molecular dynamics study, HC Zuo and FP Wang and ZY Huang and Q Wang and J Li and P Rozga, JOURNAL OF MOLECULAR LIQUIDS, 355, 118923 (2022). (DOI: 10.1016/j.molliq.2022.118923) (abstract)
Adaptive stochastic morphology simulation and mesh generation of high- quality 3D particulate composite microstructures with complex surface texture, JJ Huang and FQ Deng and LF Liu and JQ Ye, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 393, 114811 (2022). (DOI: 10.1016/j.cma.2022.114811) (abstract)
Reaction streams in overall gas-phase chemical reactions, H Rafatijo, REACTION KINETICS MECHANISMS AND CATALYSIS, 135, 1439-1455 (2022). (DOI: 10.1007/s11144-022-02170-5) (abstract)
Breakdown of semiclassical description of thermoelectricity in near- magic angle twisted bilayer graphene, B Ghawri and PS Mahapatra and M Garg and S Mandal and S Bhowmik and A Jayaraman and R Soni and K Watanabe and T Taniguchi and HR Krishnamurthy and M Jain and S Banerjee and U Chandni and A Ghosh, NATURE COMMUNICATIONS, 13, 1522 (2022). (DOI: 10.1038/s41467-022-29198-4) (abstract)
Featurization strategies for polymer sequence or composition design by machine learning, RA Patel and CH Borca and MA Webb, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 661-676 (2022). (DOI: 10.1039/d1me00160d) (abstract)
Jarzynski equality on work and free energy: Crystal indentation as a case study, J Varillas and G Ciccotti and J Alcala and L Rondoni, JOURNAL OF CHEMICAL PHYSICS, 156, 114118 (2022). (DOI: 10.1063/5.0071001) (abstract)
Elucidating size effects on the yield strength of single-crystal Cu via the Richtmyer-Meshkov instability, JA Stewart and JD Olles and MA Wood, JOURNAL OF APPLIED PHYSICS, 131, 114901 (2022). (DOI: 10.1063/5.0082495) (abstract)
Crack-path bifurcation, arrest, and renucleation in porous 3C-SiC, F Elahi and ZM Hossein, JOURNAL OF APPLIED PHYSICS, 131, 115105 (2022). (DOI: 10.1063/5.0079588) (abstract)
Temperature dependence of aging dynamics in highly non-equilibrium model polymer glasses, TD Jaeger and DS Simmons, JOURNAL OF CHEMICAL PHYSICS, 156, 114504 (2022). (DOI: 10.1063/5.0080717) (abstract)
Origins of plastic shock waves in single-crystal Cu, YF Xu and SC Hu and Y Cai and SN Luo, JOURNAL OF APPLIED PHYSICS, 131, 115901 (2022). (DOI: 10.1063/5.0080757) (abstract)
REANN: A PyTorch-based end-to-end multi-functional deep neural network package for molecular, reactive, and periodic systems, YL Zhang and JF Xia and B Jiang, JOURNAL OF CHEMICAL PHYSICS, 156, 114801 (2022). (DOI: 10.1063/5.0080766) (abstract)
How to produce confidence intervals instead of confidence tricks: Representative sampling for molecular simulations of fluid self- diffusion under nanoscale confinement, YH Li and GJ Wang, JOURNAL OF CHEMICAL PHYSICS, 156, 114113 (2022). (DOI: 10.1063/5.0081707) (abstract)
Modeling environment-dependent atomic-level properties in complex- concentrated alloys, MS Farnell and ZD McClure and S Tripathi and A Strachan, JOURNAL OF CHEMICAL PHYSICS, 156, 114102 (2022). (DOI: 10.1063/5.0076584) (abstract)
Dopant effect on Li+ ion transport in NASICON-type solid electrolyte: Insights from molecular dynamics simulations and experiments, B Akkinepally and IN Reddy and TJ Ko and K Yoo and J Shim, CERAMICS INTERNATIONAL, 48, 12142-12151 (2022). (DOI: 10.1016/j.ceramint.2022.01.075) (abstract)
Mechanism of stress- and thermal-induced fct -> hcp -> fcc crystal structure change in a TiAl-based alloy compressed at elevated temperature, DS Wen and BB Kong and SR Wang and LH Liu and Q Song and ZQ Yin, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 840, 143011 (2022). (DOI: 10.1016/j.msea.2022.143011) (abstract)
Indenter radius effect on mechanical response of a-(11-20), c-(0001), and m-(-1100) plane GaN single crystals in nanoindentation: A molecular dynamics study, R Li and G Wu and K Liang and SZ Wang and LH Xue and YM Sun and F Dong and H Li and S Liu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 145, 106648 (2022). (DOI: 10.1016/j.mssp.2022.106648) (abstract)
Temperature and pressure effect on tensile behavior of ice-Ih under low strain rate: A molecular dynamics study, PC Wei and DY Zhuang and YY Zheng and A Zaoui and W Ma, JOURNAL OF MOLECULAR LIQUIDS, 355, 118945 (2022). (DOI: 10.1016/j.molliq.2022.118945) (abstract)
Characteristic mechanism for fast H(- )conduction in LaH2.5O0.25, A Iskandarov and T Tada and S Iimura and H Hosono, ACTA MATERIALIA, 230, 117825 (2022). (DOI: 10.1016/j.actamat.2022.117825) (abstract)
Enhancing the foaming effects and mechanical strength of foam glasses sintered at low temperatures, CX Zhai and Y Zhong and J Zhang and MC Wang and Y Yu and YM Zhu, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 165, 110698 (2022). (DOI: 10.1016/j.jpcs.2022.110698) (abstract)
An atomistic-continuum multiscale analysis for heterogeneous nanomaterials and its application in nanoporous gold foams, AR Sameti and AR Khoei, APPLIED MATHEMATICAL MODELLING, 107, 353-378 (2022). (DOI: 10.1016/j.apm.2022.02.029) (abstract)
Coupling of double grains enforces the grinding process in vibration- assisted scratch: Insights from molecular dynamics, ZW Hu and Y Chen and ZY Lai and YQ Yu and XP Xu and Q Peng and L Zhang, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 304, 117551 (2022). (DOI: 10.1016/j.jmatprotec.2022.117551) (abstract)
Early stage of swelling process of dehydrated montmorillonite through molecular dynamics simulation, K Al-Zaoari and YY Zheng and PC Wei and LL Zhang and ZY Yin, MATERIALS CHEMISTRY AND PHYSICS, 283, 126015 (2022). (DOI: 10.1016/j.matchemphys.2022.126015) (abstract)
Wigner energy in irradiated graphite: A first-principles study, ZG Mei and R Ponciroli and A Petersen, JOURNAL OF NUCLEAR MATERIALS, 563, 153663 (2022). (DOI: 10.1016/j.jnucmat.2022.153663) (abstract)
Numerical study of silicon vacancy color centers in silicon carbide by helium ion implantation and subsequent annealing, YX Fan and Y Song and ZW Xu and JT Wu and R Zhu and Q Li and FZ Fang, NANOTECHNOLOGY, 33, 125701 (2022). (DOI: 10.1088/1361-6528/ac40c1) (abstract)
Condensation and growth of amorphous aluminosilicate nanoparticles via an aggregation process, R Dupuis and SH Hahn and ACT van Duin and RJM Pellenq and A Poulesquen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 9229-9235 (2022). (DOI: 10.1039/d1cp05412k) (abstract)
Folded graphene reinforced nanocomposites with superior strength and toughness: A molecular dynamics study, SY Zhao and YY Zhang and J Yang and S Kitipornchai, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 120, 196-204 (2022). (DOI: 10.1016/j.jmst.2021.12.042) (abstract)
Water desalination by charged multilayer graphene membrane: A molecular dynamics simulation, V Mortazavi and A Moosavi and A Nouri-Borujerdi, JOURNAL OF MOLECULAR LIQUIDS, 355, 118953 (2022). (DOI: 10.1016/j.molliq.2022.118953) (abstract)
Atomistic mechanisms underlying plasticity and crack growth in ceramics: a case study of AlN/TiN superlattices, N Koutna and L Loefler and D Holec and Z Chen and ZL Zhang and L Hultman and PH Mayrhofer and DG Sangiovanni, ACTA MATERIALIA, 229, 117809 (2022). (DOI: 10.1016/j.actamat.2022.117809) (abstract)
The effect of anisotropy of nickel-based single crystal alloys on the surface quality of sub-nanometer and near atomic scale cutting, ZZ Lou and YD Yan and YQ Geng and XS Zhao and ZP Hao, INTERMETALLICS, 145, 107536 (2022). (DOI: 10.1016/j.intermet.2022.107536) (abstract)
Dynamic interactions between low-angle grain boundary and stacking fault tetrahedron in Ni-Fe solid solution alloys, J Li and XH Yang and P Wang and QL An, JOURNAL OF ALLOYS AND COMPOUNDS, 907, 164572 (2022). (DOI: 10.1016/j.jallcom.2022.164572) (abstract)
Effect of dopamine-functionalization, charge and pH on protein corona formation around TiO2 nanoparticles, P Siani and C Di Valentin, NANOSCALE, 14, 5121-5137 (2022). (DOI: 10.1039/d1nr07647g) (abstract)
Intrinsic and apparent slip at gas-enriched liquid-liquid interfaces: a molecular dynamics study, E Telari and A Tinti and A Giacomello, JOURNAL OF FLUID MECHANICS, 938, A35 (2022). (DOI: 10.1017/jfm.2022.162) (abstract)
The role of pressure and defects in the wurtzite to rock salt transition in cadmium selenide, A Lervik and IH Svenum and ZH Wang and R Cabriolu and E Riccardi and S Andersson and TS van Erp, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 8378-8386 (2022). (DOI: 10.1039/d1cp05051f) (abstract)
Evaluation of mechanical properties of multilayer graphyne-based structures as anode materials for lithium-ions batteries, R Momen and R Rezaee and B Azizi and S Rezaee and HS Hou and XB Ji, EUROPEAN PHYSICAL JOURNAL PLUS, 137, 360 (2022). (DOI: 10.1140/epjp/s13360-022-02551-8) (abstract)
Growth and annealing effect on the Cu thin film deposited on Si (001) surface, H Mes-adi and K Saadouni and M Badawi and M Mazroui and S Lebegue, JOURNAL OF CRYSTAL GROWTH, 586, 126631 (2022). (DOI: 10.1016/j.jcrysgro.2022.126631) (abstract)
Orientation dependence of mechanical behavior and phase transformation of NiTi shape memory alloy with multilayer structures by molecular dynamics simulation, M Wang and SY Jiang and D Sun and YQ Zhang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 18, 943-961 (2022). (DOI: 10.1016/j.jmrt.2022.02.125) (abstract)
Molecular dynamics simulation of organic contaminant adsorption on organic-coated smectite clay, JAR Willemsen and M Emunah and IC Bourg, SOIL SCIENCE SOCIETY OF AMERICA JOURNAL, 86, 238-252 (2022). (DOI: 10.1002/saj2.20364) (abstract)
Experimental and theoretical determination of the role of ions in atomic layer annealing, ST Ueda and A McLeod and Y Jo and ZC Zhang and J Spiegelman and J Spiegelman and D Alvarez and D Moser and R Kanjolia and M Moinpour and J Woodruff and K Cho and AC Kummel, JOURNAL OF MATERIALS CHEMISTRY C, 10, 5707-5715 (2022). (DOI: 10.1039/d1tc05194f) (abstract)
Relationships between structure, memory and flow in sheared disordered materials, KL Galloway and EG Teich and XG Ma and C Kammer and IR Graham and NC Keim and C Reina and DJ Jerolmack and AG Yodh and PE Arratia, NATURE PHYSICS, 18, 565-+ (2022). (DOI: 10.1038/s41567-022-01536-9) (abstract)
Chemistry-mediated Ostwald ripening in carbon-rich C/O systems at extreme conditions, RK Lindsey and N Goldman and LE Fried and S Bastea, NATURE COMMUNICATIONS, 13, 1424 (2022). (DOI: 10.1038/s41467-022-29024-x) (abstract)
Polymer degradation through chemical change: a quantum-based test of inferred reactions in irradiated polydimethylsiloxane, MP Kroonblawd and N Goldman and A Maiti and JP Lewicki, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 8142-8157 (2022). (DOI: 10.1039/d1cp05647f) (abstract)
Computational Insights into Mg2+ Dehydration in the Presence of Carbonate, J Aufort and P Raiteri and JD Gale, ACS EARTH AND SPACE CHEMISTRY, 6, 733-745 (2022). (DOI: 10.1021/acsearthspacechem.1c00389) (abstract)
Batch active learning for accelerating the development of interatomic potentials, N Wilson and D Willhelm and XN Qian and R Arroyave and XF Qian, COMPUTATIONAL MATERIALS SCIENCE, 208, 111330 (2022). (DOI: 10.1016/j.commatsci.2022.111330) (abstract)
Intrinsic strengthening and toughening in hexagonal boron nitride by ripples, S Lahkar and B Jeong and XD Wang and K Hemker and KM Reddy, ACTA MATERIALIA, 229, 117845 (2022). (DOI: 10.1016/j.actamat.2022.117845) (abstract)
Molecular Insight into the Extraction Behaviors of Confined Heavy Oil in the Nanopore by CO2/C3H8 in Huff-n-Puff Process, L Yuan and SZ Liu and JR Zhang and Y Zhang and YC Song, ENERGY & FUELS, 36, 3062-3075 (2022). (DOI: 10.1021/acs.energyfuels.1c04310) (abstract)
Investigating the structures and residual stress of Cu-x(FeAlCr)(100_x) film on Ni substrate using molecular dynamics, AV Pham and TH Fang and VT Nguyen and TH Chen, MATERIALS TODAY COMMUNICATIONS, 31, 103378 (2022). (DOI: 10.1016/j.mtcomm.2022.103378) (abstract)
Shock-induced plasticity and phase transformation in single crystal magnesium: an interatomic potential and non-equilibrium molecular dynamics simulations, ZY Jian and YC Chen and SF Xiao and L Wang and XF Li and K Wang and HQ Deng and WY Hu, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 115401 (2022). (DOI: 10.1088/1361-648X/ac443e) (abstract)
CO2 Diffusivity in H2O for Supercritical Conditions: A Molecular Dynamics Study, LF Chen and D Liu and Q Li, JOURNAL OF THERMAL SCIENCE, 31, 1407-1415 (2022). (DOI: 10.1007/s11630-022-1525-9) (abstract)
Organic contaminants and atmospheric nitrogen at the graphene-water interface: a simulation study, R Thakkar and S Gajaweera and J Comer, NANOSCALE ADVANCES, 4, 1741-1757 (2022). (DOI: 10.1039/d1na00570g) (abstract)
Localized Phonon Densities of States at Grain Boundaries in Silicon, P Rez and T Boland and C Elsasser and A Singh, MICROSCOPY AND MICROANALYSIS, 28, 672-679 (2022). (DOI: 10.1017/S143192762200040X) (abstract)
Molecular Understanding of the Solid Interface-Induced Microstructures of 1-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide in Gas Absorption, GZ Jin and XY Song and QW Gao and YM Zhang and YF Chen and XH Lu and YD Zhu, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 3754-3765 (2022). (DOI: 10.1021/acs.iecr.1c05043) (abstract)
Atomistic insight into the structure and diffusion properties of pollucite glass-ceramics, HL Yang and SQ Ma and WJ Duan and SJ Zhao and QK Wang and XH Liu and YQ Jiang and PG He and XM Duan and DC Jia and Y Zhou, CERAMICS INTERNATIONAL, 48, 11134-11144 (2022). (DOI: 10.1016/j.ceramint.2021.12.333) (abstract)
New insights of the strength asymmetry in FCC single-crystalline nanopillars, DL Zhang and X Liu and TH Li and K Fu and ZT Peng and YX Zhu, COMPUTATIONAL MATERIALS SCIENCE, 208, 111360 (2022). (DOI: 10.1016/j.commatsci.2022.111360) (abstract)
Surface morphology regulates the sorption-induced deformation of mesoporous media, MY Chen and LL Ke, MICROPOROUS AND MESOPOROUS MATERIALS, 335, 111822 (2022). (DOI: 10.1016/j.micromeso.2022.111822) (abstract)
Water structures on Pb(100) and (111) surface studied with the Interface force field, O Cheong and MH Eikerling and PM Kowalski, APPLIED SURFACE SCIENCE, 589, 152838 (2022). (DOI: 10.1016/j.apsusc.2022.152838) (abstract)
The approach of alkali ions towards an electrode surface - A molecular dynamics study, W Schmickler and G Belletti and P Quaino, CHEMICAL PHYSICS LETTERS, 795, 139518 (2022). (DOI: 10.1016/j.cplett.2022.139518) (abstract)
Electric Potential of Citrate-Capped Gold Nanoparticles Is Affected by Poly(allylamine hydrochloride) and Salt Concentration, XF Wei and A Popov and R Hernandez, ACS APPLIED MATERIALS & INTERFACES, 14, 12538-12550 (2022). (DOI: 10.1021/acsami.1c24526) (abstract)
Dislocation reaction-based formation mechanism of stacking fault tetrahedra in FCC high-entropy alloy, QH Liang and SY Weng and T Fu and S Hu and XH Peng, MATERIALS CHEMISTRY AND PHYSICS, 282, 125997 (2022). (DOI: 10.1016/j.matchemphys.2022.125997) (abstract)
HSMA: An O(N) electrostatics package implemented in LAMMPS, JY Liang and JX Yuan and ZL Xu, COMPUTER PHYSICS COMMUNICATIONS, 276, 108332 (2022). (DOI: 10.1016/j.cpc.2022.108332) (abstract)
Morphology of MoS2 nanosheets and its influence on water/oil interfaceial tension: A molecular dynamics study, Y Feng and JR Hou and YL Yang and ST Wang and DS Wang and TT Cheng and ZJ You, FUEL, 312, 122938 (2022). (DOI: 10.1016/j.fuel.2021.122938) (abstract)
Study on the interfacial interaction between ammonium perchlorate and hydroxyl-terminated polybutadiene in solid propellants by molecular dynamics simulation, G Dong and HZ Liu and L Deng and HY Yu and X Zhou and XQ Tang and W Li, E-POLYMERS, 22, 264-275 (2022). (DOI: 10.1515/epoly-2022-0016) (abstract)
Sudden change of spall strength induced by shock defects based on atomistic simulation of single crystal aluminum, DD Jiang and JL Shao and B Wu and P Wang and AM He, SCRIPTA MATERIALIA, 210, 114474 (2022). (DOI: 10.1016/j.scriptamat.2021.114474) (abstract)
Formation of metastable aluminum silicide as intermediate stage of Al- Si alloy crystallization, I Gordeev and L Kolotova and S Starikov, SCRIPTA MATERIALIA, 210, 114481 (2022). (DOI: 10.1016/j.scriptamat.2021.114481) (abstract)
Atomistic structure and thermal stability of dislocation loops, stacking fault tetrahedra, and voids in face-centered cubic Fe, C Dai and Q Wang and P Saidi and B Langelier and CD Judge and MR Daymond and MA Mattucci, JOURNAL OF NUCLEAR MATERIALS, 563, 153636 (2022). (DOI: 10.1016/j.jnucmat.2022.153636) (abstract)
Mechanical stability of lamellar microstructure in TiAl:an atomic-scale study, W Li and Q Xu and W Yu and JX Zhou and H Nan and X Shen and YJ Yin and XY Ji, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 18, 745-754 (2022). (DOI: 10.1016/j.jmrt.2022.02.114) (abstract)
Grain-size-dependent microstructure effects on cyclic deformation mechanisms in CoCrFeMnNi high-entropy-alloys, MY Luo and TN Lam and PT Wang and NT Tsou and YJ Chang and R Feng and T Kawasaki and S Harjo and PK Liaw and AC Yeh and SY Lee and J Jain and EW Huang, SCRIPTA MATERIALIA, 210, 114459 (2022). (DOI: 10.1016/j.scriptamat.2021.114459) (abstract)
Screw dislocation mobility in a face-centered cubic solid solution with short-range order, A Abu-Odeh and DL Olmsted and M Asta, SCRIPTA MATERIALIA, 210, 114465 (2022). (DOI: 10.1016/j.scriptamat.2021.114465) (abstract)
Adsorption Behavior of TEMPO-Based Organic Friction Modifiers during Sliding between Iron Oxide Surfaces: A Molecular Dynamics Study, X Chen and J Yang and K Yasuda and N Koga and H Zhang, LANGMUIR, 38, 3170-3179 (2022). (DOI: 10.1021/acs.langmuir.1c03203) (abstract)
An immersed finite element material point (IFEMP) method for free surface fluid-structure interaction problems, MJ Li and YP Lian and X Zhang, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 393, 114809 (2022). (DOI: 10.1016/j.cma.2022.114809) (abstract)
MOF-VR: A Virtual Reality Program for Performing and Visualizing Immersive Molecular Dynamics Simulations of Guest Molecules in Metal- Organic Frameworks, A von Wedelstedt and G Goebel and G Kalies, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 1154-1159 (2022). (DOI: 10.1021/acs.jcim.2c00158) (abstract)
Effect of ring stiffness and ambient pressure on the dynamical slowdown in ring polymers, PK Roy and P Chaudhuri and S Vemparala, SOFT MATTER, 18, 2959-2967 (2022). (DOI: 10.1039/d1sm01754c) (abstract)
Transferability of data-driven, many-body models for CO2 simulations in the vapor and liquid phases, SW Yue and M Riera and R Ghosh and AZ Panagiotopoulos and F Paesani, JOURNAL OF CHEMICAL PHYSICS, 156, 104503 (2022). (DOI: 10.1063/5.0080061) (abstract)
Microscopic EDL structures and charge-potential relation on stepped platinum surface: Insights from the ab initio molecular dynamics simulations, P Li and YW Liu and SL Chen, JOURNAL OF CHEMICAL PHYSICS, 156, 104701 (2022). (DOI: 10.1063/5.0080104) (abstract)
Ergodic Structural Diversity Predicts Dynamics in Amorphous Materials, ZY Yang and YJ Wang, FRONTIERS IN MATERIALS, 9, 855681 (2022). (DOI: 10.3389/fmats.2022.855681) (abstract)
Predicting genome organisation and function with mechanistic modelling, M Chiang and CA Brackley and D Marenduzzo and N Gilbert, TRENDS IN GENETICS, 38, 364-378 (2022). (DOI: 10.1016/j.tig.2021.11.001) (abstract)
The chemical origin of temperature-dependent lithium-ion concerted diffusion in sulfide solid electrolyte Li10GeP2S12, ZH Fu and X Chen and N Yao and X Shen and XX Ma and S Feng and SH Wang and R Zhang and LF Zhang and Q Zhang, JOURNAL OF ENERGY CHEMISTRY, 70, 59-66 (2022). (DOI: 10.1016/j.jechem.2022.01.018) (abstract)
Heat transfer properties and molecular mechanisms of cuspidine (Ca4Si2O7F2): An atomic-scale molecular dynamics study, SH Huang and Z Wang and FM Wang and F Liu and M Barati, CHEMICAL ENGINEERING SCIENCE, 253, 117594 (2022). (DOI: 10.1016/j.ces.2022.117594) (abstract)
Role of mapping schemes on dynamical and mechanical properties of coarse-grained models of cis-1,4-polyisoprene, RK Giri and N Swaminathan, COMPUTATIONAL MATERIALS SCIENCE, 208, 111309 (2022). (DOI: 10.1016/j.commatsci.2022.111309) (abstract)
Rapid dehydrogenation of metallic materials under external electric field, R Ma and SQ Xiang and XF Zhang and JC Wu, MATERIALS TODAY COMMUNICATIONS, 31, 103350 (2022). (DOI: 10.1016/j.mtcomm.2022.103350) (abstract)
Hybrid Monte Carlo method with potential scaling for sampling from the canonical multimodal distribution and imitating the relaxation process, T Inagaki and S Saito, JOURNAL OF CHEMICAL PHYSICS, 156, 104111 (2022). (DOI: 10.1063/5.0082378) (abstract)
An ingenious design of nanoporous nafion film for enhancing the local oxygen transport in cathode catalyst layers of PEMFCs, XJ Cheng and JB You and SY Shen and GH Wei and XH Yan and C Wang and JL Zhang, CHEMICAL ENGINEERING JOURNAL, 439, 135387 (2022). (DOI: 10.1016/j.cej.2022.135387) (abstract)
Mechanical properties and fracture analysis of defective penta-graphene under temperature variation: Insight from molecular dynamics, S Ajori and AR Eftekharfar, DIAMOND AND RELATED MATERIALS, 124, 108956 (2022). (DOI: 10.1016/j.diamond.2022.108956) (abstract)
Traction behavior and mechanism of molecular level with effects of molecular structure and sliding velocity in boundary lubrication regime: A molecular dynamics study, JQ Shi and XB Yi and JY Wang and G Jin and H Li and XL Fan, JOURNAL OF MOLECULAR LIQUIDS, 354, 118844 (2022). (DOI: 10.1016/j.molliq.2022.118844) (abstract)
Short-to-medium range atomic order of Zr-Cu metallic glasses under compression, P Dziegielewski and G Evangelakis and J Antonowicz, COMPUTATIONAL MATERIALS SCIENCE, 208, 111345 (2022). (DOI: 10.1016/j.commatsci.2022.111345) (abstract)
Revealing the impact of acceptor dopant type on the electrical conductivity of sodium bismuth titanate, L Koch and S Steiner and AP Hoang and AJ Klomp and K Albe and T Fromling, ACTA MATERIALIA, 229, 117808 (2022). (DOI: 10.1016/j.actamat.2022.117808) (abstract)
Size effects and plastic deformation mechanisms in single-crystalline CoCrFeNi micro/nanopillars, Q Zhang and RR Huang and JX Jiang and TQ Cao and YP Zeng and JG Li and YF Xue and XY Li, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 162, 104853 (2022). (DOI: 10.1016/j.jmps.2022.104853) (abstract)
Role of Crystal Orientation on Dislocation Nucleation in Zr: A Molecular Dynamics Study, KVM Krishna, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 75, 1083-1092 (2022). (DOI: 10.1007/s12666-022-02560-2) (abstract)
Predicted Melt Curve and Liquid Shear Viscosity of RDX up to 30 GPa, MP Kroonblawd and HK Springer, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202100328 (2022). (DOI: 10.1002/prep.202100328) (abstract)
Toward Addressing the Challenge to Predict the Heat Capacities of RDX and HMX Energetic Materials, DC Sorescu and JP Larentzos and BM Rice and JK Brennan, PROPELLANTS EXPLOSIVES PYROTECHNICS, 47, e202100338 (2022). (DOI: 10.1002/prep.202100338) (abstract)
Conductive Tracks in Carbon Implanted Titania Nanotubes: Atomic-Scale Insights from Experimentally Based Ab Initio Molecular Dynamics Modeling, A Holm and A Kupferer and S Mandl and A Lotnyk and SG Mayr, ADVANCED THEORY AND SIMULATIONS, 5, 2200063 (2022). (DOI: 10.1002/adts.202200063) (abstract)
Rigorous expressions for thermodynamic properties in the NpH ensemble, P Stroker and K Meier, PHYSICAL REVIEW E, 105, 035301 (2022). (DOI: 10.1103/PhysRevE.105.035301) (abstract)
Atomistic modeling of the coupling between electric field and bulk plastic deformation in fcc metals, S Bagchi and D Perez, PHYSICAL REVIEW ACCELERATORS AND BEAMS, 25, 033101 (2022). (DOI: 10.1103/PhysRevAccelBeams.25.033101) (abstract)
Circadian humidity fluctuation induced capillary flow for sustainable mobile energy, JY Tang and YY Zhao and M Wang and DY Wang and X Yang and RR Hao and MZ Wang and YL Wang and HY He and JH Xin and S Zheng, NATURE COMMUNICATIONS, 13, 1291 (2022). (DOI: 10.1038/s41467-022-28998-y) (abstract)
On the initial stages and growth process of intermetallic compounds at Cu/ Sn interface: A MD simulation and experimental study, ZC Zu and DD Chen and X Zhang and HL Bai and CY Leng and GY Gan and JK Yan, COMPUTATIONAL MATERIALS SCIENCE, 208, 111349 (2022). (DOI: 10.1016/j.commatsci.2022.111349) (abstract)
Graphene distribution and structural integrity dependent irradiation resistance of graphene/tungsten composites, YQ Hu and P Huang and F Wang, MATERIALS TODAY COMMUNICATIONS, 31, 103365 (2022). (DOI: 10.1016/j.mtcomm.2022.103365) (abstract)
Effect of water behaviour on the oil transport in illite nanopores: Insights from a molecular dynamics study, H Liu and H Xiong and H Yu and KL Wu, JOURNAL OF MOLECULAR LIQUIDS, 354, 118854 (2022). (DOI: 10.1016/j.molliq.2022.118854) (abstract)
Simulating the diffusion of hydrogen in amorphous silicates: A 'jumping' migration process and its implications for solar wind implanted lunar volatiles, LS Morrissey and D Pratt and WM Farrell and OJ Tucker and S Nakhla and RM Killen, ICARUS, 379, 114979 (2022). (DOI: 10.1016/j.icarus.2022.114979) (abstract)
Interaction between Neighboring Supercritical Water Molecules and Density Fluctuation by Molecular Dynamics Simulations, Y Wang and JL Xu and XJ Ma, JOURNAL OF THERMAL SCIENCE, 31, 907-922 (2022). (DOI: 10.1007/s11630-022-1574-0) (abstract)
Extended DeepILST for Various Thermodynamic States and Applications in Coarse-Graining, J Jeong and A Moradzadeh and NR Aluru, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 1562-1570 (2022). (DOI: 10.1021/acs.jpca.1c10865) (abstract)
Stiffening colloidal gels by solid inclusions, C Ferreiro-Cordova and G Foffi and O Pitois and C Guidolin and M Schneider and A Salonen, SOFT MATTER, 18, 2842-2850 (2022). (DOI: 10.1039/d1sm01555a) (abstract)
Frustrated Coulombic and Cation Size Effects on Nanoscale Boehmite Aggregation: A Tumbler Small- and Ultra-Small-Angle Neutron Scattering Study, LM Anovitz and P Huestis and N Rampal and AG Stack and JA LaVerne and X Zhang and GK Schenter and J Chun and BA Legg and L Liu and M Bleuel and C Gagnon and DFR Mildner, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 4391-4414 (2022). (DOI: 10.1021/acs.jpcc.1c10580) (abstract)
Atomistic Understanding of Ion Exchange Strengthening of Boroaluminosilicate Glasses: Insights from Molecular Dynamics Simulations and QSPR Analysis, PH Kuo and JC Du, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 2060-2072 (2022). (DOI: 10.1021/acs.jpcb.1c10928) (abstract)
Does Explicit Polarizability Improve Molecular Dynamics Predictions of Glass Transition Temperatures of Ionic Liquids?, M Klajmon and C Cervinka, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 2005-2013 (2022). (DOI: 10.1021/acs.jpcb.1c10809) (abstract)
Ultralow oxygen ion diffusivity in pyrochlore-type La-2(Zr0.7Ce 0.3)(2)O-7, JW Che and XY Liu and XZ Wang and Q Zhang and EH Zhang and GY Liang and SL Zhang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 102, 174-185 (2022). (DOI: 10.1016/j.jmst.2021.07.005) (abstract)
Inhibition mechanism of electric field on polycyclic aromatic hydrocarbon formation during n-decane pyrolysis: A ReaxFF MD and DFT study, WJ Zhou and XL Zhang and WX Zhou and L Yang and ZJ Jia, JOURNAL OF THE ENERGY INSTITUTE, 102, 82-91 (2022). (DOI: 10.1016/j.joei.2022.02.013) (abstract)
From Data to Knowledge: Systematic Review of Tools for Automatic Analysis of Molecular Dynamics Output, H Baltrukevich and S Podlewska, FRONTIERS IN PHARMACOLOGY, 13, 844293 (2022). (DOI: 10.3389/fphar.2022.844293) (abstract)
Comparison between etheramine and amidoamine (N-3-(dimethylamino) propyldodecanamide) collectors: Adsorption mechanisms on quartz and hematite unveiled by molecular simulations, K Silva and AS Lucas and MP Alexandre and LC Bastos and JCG Correia and A Picarra and L Bicalho and N Lima and IV Filippova and LO Filippov, MINERALS ENGINEERING, 180, 107470 (2022). (DOI: 10.1016/j.mineng.2022.107470) (abstract)
Biocementation of soils of different surface chemistries via enzyme induced carbonate precipitation (EICP): An integrated laboratory and molecular dynamics study, H Ghasemi and SM Hatam-Lee and HK Tirkolaei and H Yazdani, BIOPHYSICAL CHEMISTRY, 284, 106793 (2022). (DOI: 10.1016/j.bpc.2022.106793) (abstract)
Spinodal limits of supercooled liquid Al deduced from configuration heredity of crystal clusters, Y Li and ZB Liu and P Peng and KJ Dong, COMPUTATIONAL MATERIALS SCIENCE, 207, 111316 (2022). (DOI: 10.1016/j.commatsci.2022.111316) (abstract)
Experimental and molecular dynamic insights on the thermophysical properties for MWCNT-Phosphonium based eutectic thermal media, NK Das and PK Naik and DN Reddy and BS Mallik and S Bose and T Banerjee, JOURNAL OF MOLECULAR LIQUIDS, 354, 118892 (2022). (DOI: 10.1016/j.molliq.2022.118892) (abstract)
Molecular Simulation of the Osmotic Pressures for LiCl-NaCI-KCl-H2O Solution System, HX CHEN and SJ BIAN and B HU and W Li, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 43, 124-135 (2022). (DOI: 10.7503/cjcu20210727) (abstract)
Sim2Ls: FAIR simulation workflows and data, M Hunt and S Clark and D Mejia and S Desai and A Strachan, PLOS ONE, 17, e0264492 (2022). (DOI: 10.1371/journal.pone.0264492) (abstract)
Atomistic study on simultaneous achievement of partial crystallization and rejuvenated glassy structure in thermal process of metallic glasses, M Wakeda and J Saida and T Ichitsubo, PHILOSOPHICAL MAGAZINE, 102, 1209-1230 (2022). (DOI: 10.1080/14786435.2022.2048112) (abstract)
Heterogeneous Distribution of Mechanical Properties of Single-Particle Cold Spray Impacts, AA Hemeda and A Mishra and J Xu and CT Wu and D Cote and M Siopis and IM Nault and VK Champagne and SW Lee and M Aindow and A Nardi and JW Palko and Y Ma, JOURNAL OF THERMAL SPRAY TECHNOLOGY, 31, 498-507 (2022). (DOI: 10.1007/s11666-022-01334-y) (abstract)
Geometric remapping of particle distributions in the Discrete Element Model for Sea Ice (DEMSI v0.0), AK Turner and KJ Peterson and D Bolintineanu, GEOSCIENTIFIC MODEL DEVELOPMENT, 15, 1953-1970 (2022). (DOI: 10.5194/gmd-15-1953-2022) (abstract)
Chemically symmetric and asymmetric self-driven rigid dumbbells in a 2D polymer gel, P Kumar and L Theeyancheri and R Chakrabarti, SOFT MATTER, 18, 2663-2671 (2022). (DOI: 10.1039/d1sm01820e) (abstract)
Accurate description of high-order phonon anharmonicity and lattice thermal conductivity from molecular dynamics simulations with machine learning potential, YL Ouyang and CQ Yu and J He and PF Jiang and WJ Ren and J Chen, PHYSICAL REVIEW B, 105, 115202 (2022). (DOI: 10.1103/PhysRevB.105.115202) (abstract)
Multiscale simulation approach to investigate the binder distribution in catalyst layers of high-temperature polymer electrolyte membrane fuel cells, SH Kwon and SY Lee and HJ Kim and SD Yim and YJ Sohn and SG Lee, SCIENTIFIC REPORTS, 12, 3810 (2022). (DOI: 10.1038/s41598-021-04711-9) (abstract)
Understanding the Role of SEI Layer in Low-Temperature Performance of Lithium-Ion Batteries, DJ Yoo and Q Liu and O Cohen and M Kim and KA Persson and ZC Zhang, ACS APPLIED MATERIALS & INTERFACES, 14, 11910-11918 (2022). (DOI: 10.1021/acsami.1c23934) (abstract)
Cooperativity in the Aldol Condensation Using Bifunctional Mesoporous Silica-Poly(styrene) MCM-41 Organic/Inorganic Hybrid Catalysts, JW Cleveland and JI Choi and RS Sekiya and JW Cho and HJ Moon and SS Jang and CW Jones, ACS APPLIED MATERIALS & INTERFACES, 14, 11235-11247 (2022). (DOI: 10.1021/acsami.1c21738) (abstract)
Effect of axial electric field on confined water in carbon nanotube: Enhancement of thermophoresis, H Dang and DX Song and ZZ Lin and M An and WG Ma and X Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 190, 122751 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122751) (abstract)
Shell effect on microstructure and diffusion in interface region of nanoencapsulated phase change material: A molecular dynamics simulation, CY Zhao and YB Tao and WY Wang, JOURNAL OF MOLECULAR LIQUIDS, 354, 118872 (2022). (DOI: 10.1016/j.molliq.2022.118872) (abstract)
Heating cement to slow down its hydration: The unexpected role of PCE interpolymer bridge formation, M Palacios and D Sanz-Pont and AK Mohamed and F Boscaro and L Reiter and D Marchon and S Mantellato and RJ Flatt, CEMENT AND CONCRETE RESEARCH, 156, 106765 (2022). (DOI: 10.1016/j.cemconres.2022.106765) (abstract)
The surface modification effect on the interfacial properties of glass fiber-reinforced epoxy: A molecular dynamics study, JG Deng and Y Song and ZB Lan and ZL Xu and YM Chen and B Yang and HL Hao, NANOTECHNOLOGY REVIEWS, 11, 1143-1157 (2022). (DOI: 10.1515/ntrev-2022-0068) (abstract)
Binding mechanisms in dendrimer-surfactant complexes, JS Klos and J Paturej, PHYSICAL REVIEW E, 105, 034501 (2022). (DOI: 10.1103/PhysRevE.105.034501) (abstract)
Conformational properties of hybrid star-shaped polymers comprised of linear and ring arms, K Haydukivska and V Blavatska and JS Klos and J Paturej, PHYSICAL REVIEW E, 105, 034502 (2022). (DOI: 10.1103/PhysRevE.105.034502) (abstract)
Strain and rupture of HIV-1 capsids during uncoating, A Yu and EMY Lee and JAG Briggs and BK Ganser-Pornillos and O Pornillos and GA Voth, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2117781119 (2022). (DOI: 10.1073/pnas.2117781119) (abstract)
Modeling the Interplay of Conformational and Electronic Structure in Conjugated Polyelectrolytes, DM Friday and NE Jackson, MACROMOLECULES, 55, 1866-1877 (2022). (DOI: 10.1021/acs.macromol.2c00007) (abstract)
Link between Morphology, Structure, and Interactions of Composite Microgels, R Rivas-Barbosa and J Ruiz-Franco and MA Lara-Pena and J Cardellini and A Licea-Claverie and F Camerin and E Zaccarelli and M Laurati, MACROMOLECULES, 55, 1834-1843 (2022). (DOI: 10.1021/acs.macromol.1c02171) (abstract)
Capturing Free-Radical Polymerization by Synergetic Ab Initio Calculations and Topological Reactive Molecular Dynamics, M Monteferrante and A Tiribocchi and S Succi and D Pisignano and M Lauricella, MACROMOLECULES, 55, 1474-1486 (2022). (DOI: 10.1021/acs.macromol.1c01408) (abstract)
Numerical investigation on the temperature effect in nanometric cutting of polycrystalline silicon, CL Liu and WT Xu and JG Zhang and JF Xiao and X Chen and JF Xu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 220, 107172 (2022). (DOI: 10.1016/j.ijmecsci.2022.107172) (abstract)
Grain boundary elimination by twinning and dislocation nucleation in front of intergranular crack tips in BCC iron, ZF Zhao and B Safaei and YF Wang and FL Chu and YG Wei, MATERIALS & DESIGN, 215, 110515 (2022). (DOI: 10.1016/j.matdes.2022.110515) (abstract)
Surface deformation, phase transition and dislocation mechanisms of single crystalline 6H-SiC in oblique nano-cutting, S Zhang and X Cheng and JY Chen, APPLIED SURFACE SCIENCE, 588, 152944 (2022). (DOI: 10.1016/j.apsusc.2022.152944) (abstract)
Discrete element method analysis of non-linear stiffness for granular media, HC Nguyen, COMPUTERS AND GEOTECHNICS, 145, 104679 (2022). (DOI: 10.1016/j.compgeo.2022.104679) (abstract)
Morphological evolution of Pt-films on sapphire and quartz substrates at various temperatures: An experimental and molecular dynamics study, J Wen and JB Li and J He and Y Chen and X Yan and Q Guo and QJ Zhou and LL Wei and JY Sun and HB Guo, APPLIED SURFACE SCIENCE, 588, 152937 (2022). (DOI: 10.1016/j.apsusc.2022.152937) (abstract)
Prediction of the strength of aged Al-Cu alloys with non-hybrid and hybrid {100}(Al) plates, VS Krasnikov and MR Gazizov and AE Mayer and PA Bezborodova and VV Pogorelko and RO Kaibyshev, COMPUTATIONAL MATERIALS SCIENCE, 207, 111331 (2022). (DOI: 10.1016/j.commatsci.2022.111331) (abstract)
Human Learning for Molecular Simulations: The Collective Variables Dashboard in VMD, J Henin and LJS Lopes and G Fiorin, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 1945-1956 (2022). (DOI: 10.1021/acs.jctc.1c01081) (abstract)
Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides, R Fabregat and A Fabrizio and EA Engel and B Meyer and V Juraskova and M Ceriotti and C Corminboeuf, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 1467-1479 (2022). (DOI: 10.1021/acs.jctc.1c00813) (abstract)
Curly-Packed Structure Polymers for High-Temperature Capacitive Energy Storage, CY Zhou and WH Xu and B Zhang and YH Zhang and C Shen and QF Xu and X Liu and F Bertram and J Bernholc and ZH Jiang and YS Shang and HB Zhang, CHEMISTRY OF MATERIALS, 34, 2333-2341 (2022). (DOI: 10.1021/acs.chemmater.1c04220) (abstract)
Atomistic understanding of the subsurface damage mechanism of silicon (100) during the secondary nano-scratching processing, S Yuan and XG Guo and ST Liu and PH Li and FM Liu and LM Zhang and RK Kang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 144, 106624 (2022). (DOI: 10.1016/j.mssp.2022.106624) (abstract)
A local orientational order parameter for systems of interacting particles, J Camkiran and F Parsch and GD Hibbard, JOURNAL OF CHEMICAL PHYSICS, 156, 091101 (2022). (DOI: 10.1063/5.0079985) (abstract)
Effect of boron oxide on mechanical and thermal properties of bioactive glass coatings for biomedical applications, PH Kuo and JC Du, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 3986-4008 (2022). (DOI: 10.1111/jace.18391) (abstract)
Effect of stoichiometry on crosslinked epoxy resin characteristics: structural heterogeneities, topological defects, properties, free volume and segmental mobility, AS Sridhar, SOFT MATTER, 18, 2354-2372 (2022). (DOI: 10.1039/d1sm01825f) (abstract)
A first-principles and machine-learning investigation on the electronic, photocatalytic, mechanical and heat conduction properties of nanoporous C5N monolayers, B Mortazavi and M Shahrokhi and F Shojaei and T Rabczuk and XY Zhuang and AV Shapeev, NANOSCALE, 14, 4324-4333 (2022). (DOI: 10.1039/d1nr06449e) (abstract)
Functionalization Enhancement on Interfacial Properties Between Graphene and ZnO NW/Epoxy: A Molecular Dynamics Simulation Study, P Marashizadeh and M Abshirini and M Saha and LL Huang and YT Liu, ADVANCED THEORY AND SIMULATIONS, 5, 2200010 (2022). (DOI: 10.1002/adts.202200010) (abstract)
Uncovering strengthening and softening mechanisms of nano-twinned CoCrFeCuNi high entropy alloys by molecular dynamics simulation, TZ Shen and HY Song and MR An and YL Li, JOURNAL OF APPLIED PHYSICS, 131, 094304 (2022). (DOI: 10.1063/5.0082835) (abstract)
Molecular Simulation of CH4 Nanoscale Behavior and Enhanced Gas Recovery in Organic-Rich Shale, Y Li and LZ Lu and JY Zhu and ZZ Yang and JH Qu and H Xue and JY Ouyang, GEOFLUIDS, 2022, 2420869 (2022). (DOI: 10.1155/2022/2420869) (abstract)
Thermal rectification in nozzle-like graphene/boron nitride nanoribbons: A molecular dynamics simulation, MZ Dehaghani and F Molaei and C Spitas and AH Mashhadzadeh, COMPUTATIONAL MATERIALS SCIENCE, 207, 111320 (2022). (DOI: 10.1016/j.commatsci.2022.111320) (abstract)
Reactive scattering of water group ions on ice surfaces with relevance to Saturn's icy moons, RW Grayson and WA Goddard and KP Giapis, ICARUS, 379, 114967 (2022). (DOI: 10.1016/j.icarus.2022.114967) (abstract)
Dynamic recrystallization in face-centered cubic particles during high- velocity impacts, DF Rojas and M Isiet and M Ponga, MECHANICS OF MATERIALS, 168, 104268 (2022). (DOI: 10.1016/j.mechmat.2022.104268) (abstract)
Ni/Ni3Al interface-dominated nanoindentation deformation and pop-in events, JJ Zhou and YL He and JC Shen and FA Essa and JG Yu, NANOTECHNOLOGY, 33, 105703 (2022). (DOI: 10.1088/1361-6528/ac3d62) (abstract)
The role of hydrogen-bond in solubilizing drugs by ionic liquids: A molecular dynamics and density functional theory study, YP Huang and DF Ouyang and YH Ji, AICHE JOURNAL, 68, e17672 (2022). (DOI: 10.1002/aic.17672) (abstract)
Investigating convective heat transfer coefficient of nanofluid Couette flow in a nanochannel by molecular dynamics simulation, S Assadi and M Kalteh and MB Motlagh, MOLECULAR SIMULATION, 48, 702-711 (2022). (DOI: 10.1080/08927022.2022.2046271) (abstract)
An atomistic study on the structural and thermodynamic properties of Al-Fe bimetallic nanoparticles during melting and solidification: The role of size and composition, G Cuba-Supanta and J Guerrero-Sanchez and J Rojas-Tapia and CV Landauro and C Rojas-Ayala and N Takeuchi, MATERIALS CHEMISTRY AND PHYSICS, 282, 125936 (2022). (DOI: 10.1016/j.matchemphys.2022.125936) (abstract)
Interface and interphase of nanocomposites tailored by covalent grafting of carbon nanotube: Hierarchical multiscale modeling, S Yang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 220, 107160 (2022). (DOI: 10.1016/j.ijmecsci.2022.107160) (abstract)
Mechanism of the motion of nanovehicles on hexagonal boron-nitride: A molecular dynamics study, M Vaezi and HN Pishkenari and A Nemati, COMPUTATIONAL MATERIALS SCIENCE, 207, 111317 (2022). (DOI: 10.1016/j.commatsci.2022.111317) (abstract)
Revealing nanoscale strain mechanisms in ion-irradiated multilayers, N Daghbouj and HS Sen and M Callisti and M Vronka and M Karlik and J Duchon and J Cech and V Havranek and T Polcar, ACTA MATERIALIA, 229, 117807 (2022). (DOI: 10.1016/j.actamat.2022.117807) (abstract)
Effect of ion irradiation on thermal conductivity of phosphorene and underlying mechanism, CH Zheng and J Yang and GF Xie and WX Zhou and T Ouyang, ACTA PHYSICA SINICA, 71, 056101 (2022). (DOI: 10.7498/aps.71.20211857) (abstract)
Evolution and Intersection of Extended Defects and Stacking Faults in 3C-SiC Layers on Si (001) Substrates by Molecular Dynamics Simulations: The Forest Dislocation Case, L Barbisan and E Scalise and A Marzegalli, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 259, 2100584 (2022). (DOI: 10.1002/pssb.202100584) (abstract)
Mechanical Resilience of Biofilms toward Environmental Perturbations Mediated by Extracellular Matrix, QT Zhang and D Nguyen and JSB Tai and X Xu and J Nijjer and X Huang and Y Li and J Yan, ADVANCED FUNCTIONAL MATERIALS, 32, 2110699 (2022). (DOI: 10.1002/adfm.202110699) (abstract)
The influence of l-aspartic acid on calcium carbonate nucleation and growth revealed by in situ liquid phase TEM, MM Longuinho and V Ramnarain and NO Pena and D Ihiawakrim and R Soria-Martinez and M Farina and O Ersen and AL Rossi, CRYSTENGCOMM, 24, 2602-2614 (2022). (DOI: 10.1039/d2ce00117a) (abstract)
Upscaled engineered functional microfibrillated cellulose flat sheet membranes for removing charged water pollutants, Z Karim and D Georgouvelas and A Svedberg and S Monti and AP Mathew, SEPARATION AND PURIFICATION TECHNOLOGY, 289, 120745 (2022). (DOI: 10.1016/j.seppur.2022.120745) (abstract)
Molecular dynamics study of fluid-fluid and solid-fluid interactions in mixed-wet shale pores, C Kim and D Devegowda, FUEL, 319, 123587 (2022). (DOI: 10.1016/j.fuel.2022.123587) (abstract)
Effect of anion and cation vacancies pairs in conduct of the Ba(1-3x)TiO3(1-x) and BaTi(1-3x2)O3(1-x) (x = 0.0033) as a memristor, N Ertekin and S Rezaee, MATERIALS TODAY COMMUNICATIONS, 31, 103333 (2022). (DOI: 10.1016/j.mtcomm.2022.103333) (abstract)
High-throughput generation of potential energy surfaces for solid interfaces, M Wolloch and G Losi and O Chehaimi and F Yalcin and M Ferrario and MC Righi, COMPUTATIONAL MATERIALS SCIENCE, 207, 111302 (2022). (DOI: 10.1016/j.commatsci.2022.111302) (abstract)
Effects of interatomic potential on fracture behaviour in single- and bicrystalline tungsten, P Hiremath and S Melin and E Bitzek and PAT Olsson, COMPUTATIONAL MATERIALS SCIENCE, 207, 111283 (2022). (DOI: 10.1016/j.commatsci.2022.111283) (abstract)
Atomistic structure and anomalous heat capacity of low-density liquid carbon: Molecular dynamics study with machine learning potential, N Orekhov and M Logunov, CARBON, 192, 179-186 (2022). (DOI: 10.1016/j.carbon.2022.02.058) (abstract)
Deformation twinning to dislocation slip transition in single-crystal tantalum under dynamic compression, MX Tang and C Li and Y Cai and SN Luo, JOURNAL OF MATERIALS SCIENCE, 57, 6026-6038 (2022). (DOI: 10.1007/s10853-022-06975-6) (abstract)
Ordering hard-sphere particle suspensions by medium crystallization: Effect of size and interaction strength, V Gimenez-Pinto, PHYSICAL REVIEW E, 105, L032601 (2022). (DOI: 10.1103/PhysRevE.105.L032601) (abstract)
Effect of Twin Boundary Density on Mechanical Behavior of Al0.1CoCrFeNi High-Entropy Alloy by Molecular Dynamics Simulation, LM Zhang and H Xin and D Zhao and ZQ Li and SG Ma, FRONTIERS IN MATERIALS, 9, 849051 (2022). (DOI: 10.3389/fmats.2022.849051) (abstract)
Effects of transverse geometry on the thermal conductivity of Si and Ge nanowires, HR Heris and M Kateb and SI Erlingsson and A Manolescu, SURFACES AND INTERFACES, 30, 101834 (2022). (DOI: 10.1016/j.surfin.2022.101834) (abstract)
MaMiCo: Non-local means and POD filtering with flexible data-flow for molecular-continuum HPC flow simulation, P Jarmatz and F Maurer and H Wittenberg and P Neumann, JOURNAL OF COMPUTATIONAL SCIENCE, 61, 101617 (2022). (DOI: 10.1016/j.jocs.2022.101617) (abstract)
Twins and grain boundaries-dominated the reverse Bauschinger effect and tension- compression asymmetry, JJ Zhou and JC Shen and FA Essa and JG Yu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 18, 15-28 (2022). (DOI: 10.1016/j.jmrt.2022.02.080) (abstract)
The shock forming process of Cu50Zr50 metallic glasses studied via molecular dynamics simulation, JC Zhang and XY Wang and M Zhang and L Deng and P Gong, JOURNAL OF NON-CRYSTALLINE SOLIDS, 584, 121518 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121518) (abstract)
Uncovering the role of nanoscale precipitates on martensitic transformation and superelasticity, S Tripathi and KG Vishnu and MS Titus and A Strachan, ACTA MATERIALIA, 229, 117790 (2022). (DOI: 10.1016/j.actamat.2022.117790) (abstract)
Study on the structural properties of refining slags by molecular dynamics with deep learning potential, YH Sun and M Tan and T Li and JG Li and B Shang, JOURNAL OF MOLECULAR LIQUIDS, 353, 118787 (2022). (DOI: 10.1016/j.molliq.2022.118787) (abstract)
Size and stoichiometric dependence of thermal conductivities of InxGa1-xN: A molecular dynamics study, BW Wang and XF Yan and HJ Yan and YQ Cai, COMPUTATIONAL MATERIALS SCIENCE, 207, 111321 (2022). (DOI: 10.1016/j.commatsci.2022.111321) (abstract)
Non-equilibrium free-energy calculation of phase-boundaries using LAMMPS, S Cajahuaringa and A Antonelli, COMPUTATIONAL MATERIALS SCIENCE, 207, 111275 (2022). (DOI: 10.1016/j.commatsci.2022.111275) (abstract)
Ion transport in ionic liquid/poly(vinylidene fluoride) system under electric fields: A molecular dynamics simulation, MH Qu and SS Li and J Chen and YQ Xiao and JJ Xiao, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 642, 128328 (2022). (DOI: 10.1016/j.colsurfa.2022.128328) (abstract)
Coarse-Grained Dynamically Accurate Simulations of Ionic Liquids: pyr14TFSI and EMIMBF4, TD Stoffel and JB Haskins and JW Lawson and S Markutsya, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 1819-1829 (2022). (DOI: 10.1021/acs.jpcb.1c08107) (abstract)
Comparison of the compressible mu(I) class of models and non-local models with the discrete element method for steady fully developed flow of cohesionless granular materials through a vertical channel, B Debnath and V Kumaran and KK Rao, JOURNAL OF FLUID MECHANICS, 937, A33 (2022). (DOI: 10.1017/jfm.2022.119) (abstract)
Aligned structures of mesogenic motifs in epoxy resin and their thermal conductivities, M Lee and MY Ha and M Lee and JH Kim and SD Kim and I Kim and WB Lee, NANOSCALE ADVANCES, 4, 1970-1978 (2022). (DOI: 10.1039/d1na00896j) (abstract)
Finite-size scaling and thermodynamics of model supercooled liquids: long-range concentration fluctuations and the role of attractive interactions, A Banerjee and M Sevilla and JF Rudzinski and R Cortes- Huerto, SOFT MATTER, 18, 2373-2382 (2022). (DOI: 10.1039/d2sm00089j) (abstract)
Molecular Dynamics Simulations and Experimental Studies of the Microstructure and Mechanical Properties of a Silicone Oil/Functionalized Ionic Liquid-Based Magnetorheological Fluid, PH Zhao and Y Tong and N Ma and BG Han and XF Dong and M Qi, ACS APPLIED MATERIALS & INTERFACES, 14, 10987-10997 (2022). (DOI: 10.1021/acsami.1c23925) (abstract)
Molecular dynamics investigation on mechanical behaviour and phase transition of nanocrystalline NiTi shape memory alloy containing amorphous surface, M Wang and SY Jiang and YQ Zhang and D Sun and BY Yan, APPLIED SURFACE SCIENCE, 587, 152871 (2022). (DOI: 10.1016/j.apsusc.2022.152871) (abstract)
An atomistic study of the influence of carbon on the core structure of screw dislocation in BCC Fe and its consequences on non-Schmid behavior, SS Sarangi and AK Kanjarla, MATERIALS TODAY COMMUNICATIONS, 31, 103285 (2022). (DOI: 10.1016/j.mtcomm.2022.103285) (abstract)
Investigation of molecular mechanisms of polyvinylidene fluoride under the effects of temperature, electric poling, and mechanical stretching using molecular dynamics simulations, J Yang and XH Yao and ZX Meng, POLYMER, 245, 124691 (2022). (DOI: 10.1016/j.polymer.2022.124691) (abstract)
Revealing the size effect mechanism of reversible grain boundary migration in nanocrystalline coppers: Molecular dynamics simulations and a refined disconnection model, AP Hua and JH Zhao and J Zhang and PS Yu and N Wei and WL Guo, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 161, 104832 (2022). (DOI: 10.1016/j.jmps.2022.104832) (abstract)
LAMMPS lb/fluid fix version 2: Improved hydrodynamic forces implemented into LAMMPS through a lattice-Boltzmann fluid, C Denniston and N Afrasiabian and MG Cole-Andre and FE Mackay and STT Ollila and T Whitehead, COMPUTER PHYSICS COMMUNICATIONS, 275, 108318 (2022). (DOI: 10.1016/j.cpc.2022.108318) (abstract)
Deformation mechanism of copper reinforced by three-dimensional graphene under torsion and tension, JM Li and YX Xu and MC Wang and FL Zhu and JX Hu and CZF Feng and YH Huang and X Zhang and NQ Zhao and CN He, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 025004 (2022). (DOI: 10.1088/1361-651X/ac40d2) (abstract)
Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations, NJ Chen and SY Hu and W Setyawan and B Gwalani and PV Sushko and SN Mathaudhu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 025012 (2022). (DOI: 10.1088/1361-651X/ac44a5) (abstract)
Molecular dynamics simulations of radiation damage in YBa2Cu3O7, RL Gray and MJD Rushton and ST Murphy, SUPERCONDUCTOR SCIENCE & TECHNOLOGY, 35, 035010 (2022). (DOI: 10.1088/1361-6668/ac47dc) (abstract)
On the Effect of Adhesive Strength and Scratching Depth on Material Transfer During Nanoscale Scratching, L Ma and R Aghababaei, TRIBOLOGY LETTERS, 70, 26 (2022). (DOI: 10.1007/s11249-021-01558-z) (abstract)
Effect of cutting parameters on the depth of subsurface deformed layers of single gamma-TiAl alloy during nano-cutting process, JY Li and YX Sun and HC Xie and WH Zhao and CY Xu and JH Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 189 (2022). (DOI: 10.1007/s00339-022-05297-3) (abstract)
Water vapor condensation on binary mixed substrates: A molecular dynamics study, ZJ Wang and SY Wang and DQ Wang and YR Yang and XD Wang and DJ Lee, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 184, 122281 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122281) (abstract)
Elaborate manipulation on CNT intertube heat transport by using a polymer knob, L Qiu and FC Li and N Zhu and YH Feng and XX Zhang and XH Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 184, 122280 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122280) (abstract)
Asymmetrical carbon nanotubes exhibit opposing thermal rectification behaviors under different heat baths, WJ Chen and BA Feng and C Shao and J Yang and LW Fan and WL Ong and IL Chang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 184, 122341 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122341) (abstract)
A classical density functional approach to depletion interaction of Lennard-Jones binary mixtures, Y Chen and W Chen and XS Chen, COMMUNICATIONS IN THEORETICAL PHYSICS, 74, 035602 (2022). (DOI: 10.1088/1572-9494/ac4511) (abstract)
The study of heat flux and external electric field effects on carbon nanotube behavior as an atomic nano-pump, M Shahryari and A Nazari- Golshan and SS Nourazar, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 218 (2022). (DOI: 10.1007/s00339-022-05340-3) (abstract)
Molecular Dynamics Simulations of Metal Electrode/Molten LiCl-KCl-UCl3 Mixtures Interface, Y Yang and JH Lan and B Liang and D Wang and LM Chen and M Zhang and CS Jiao and GX Wang and R Geldiyev and YF Li and ZH Zheng and Y Sun and WT Zhou and WQ Shi, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, 032503 (2022). (DOI: 10.1149/1945-7111/ac579a) (abstract)
A machine-learning-based investigation on the mechanical/failure response and thermal conductivity of semiconducting BC2N monolayers, B Mortazavi and IS Novikov and AV Shapeev, CARBON, 188, 431-441 (2022). (DOI: 10.1016/j.carbon.2021.12.039) (abstract)
Prismatic edge dislocations in graphite, JG McHugh and P Mouratidis and A Impellizzeri and K Jolley and D Erbahar and CP Ewels, CARBON, 188, 401-419 (2022). (DOI: 10.1016/j.carbon.2021.11.072) (abstract)
Restructuring in bimetallic core-shell nanoparticles: Real-time observation, N Nakamura and K Matsuura and A Ishii and H Ogi, PHYSICAL REVIEW B, 105, 125401 (2022). (DOI: 10.1103/PhysRevB.105.125401) (abstract)
Thermal Cloaking in Nanoscale Porous Silicon Structure by Molecular Dynamics, J Zhang and HC Zhang and YY Li and Q Wang and WB Sun, ENERGIES, 15, 1827 (2022). (DOI: 10.3390/en15051827) (abstract)
Experimental and modeling studies of the effects of nanoclay on the oil behaviors in a water-sand system, R Iravani and CJ An and M Mohammadi and K Lee and KQ Zhang, ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH (2022). (DOI: 10.1007/s11356-022-19150-w) (abstract)
Defective TiO2 with increased photocatalytic activity synthesized by the TiO2/Ti interfacial reaction method, FG Qi and ZW Yang and QW Qiu and Y Wang and HJ Li, SURFACES AND INTERFACES, 30, 101828 (2022). (DOI: 10.1016/j.surfin.2022.101828) (abstract)
Origin of enhanced thermal atomic layer etching of amorphous HfO2, R Mullins and JJG Moreno and M Nolan, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 40, 022604 (2022). (DOI: 10.1116/6.0001614) (abstract)
Deciphering Ethanol-Driven Swelling, Rupturing, Aggregation, and Fusion of Lipid Vesicles Using Coarse-Grained Molecular Dynamics Simulations, Shobhna and HK Kashyap, LANGMUIR, 38, 2445-2459 (2022). (DOI: 10.1021/acs.langmuir.1c02763) (abstract)
Role of Local Structure in the Enhanced Dynamics of Deformed Glasses, ET Yang and RA Riggleman, PHYSICAL REVIEW LETTERS, 128, 097801 (2022). (DOI: 10.1103/PhysRevLett.128.097801) (abstract)
The Effects of the Temperature and Termination(-O) on the Friction and Adhesion Properties of MXenes Using Molecular Dynamics Simulation, Y Deng and Y Chen and HX Liu and X Yan, NANOMATERIALS, 12, 798 (2022). (DOI: 10.3390/nano12050798) (abstract)
Derivation of a constitutive model for the rheology of jammed soft suspensions from particle dynamics, N Cuny and R Mari and E Bertin, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2022, 033206 (2022). (DOI: 10.1088/1742-5468/ac50b3) (abstract)
Relaxation and Strain-Hardening Relationships in Highly Rejuvenated Metallic Glasses, XD Yuan and D Sopu and KK Song and J Eckert, MATERIALS, 15, 1702 (2022). (DOI: 10.3390/ma15051702) (abstract)
Theoretical Insights into Impact of Electrode and Electrolyte Over Li- Air Battery, J Fiates and G Doubek, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, 030521 (2022). (DOI: 10.1149/1945-7111/ac59f6) (abstract)
Torsional Properties of Bundles with Randomly Packed Carbon Nanotubes, HQ Wei and HZJ Ting and YJ Gong and CF Lue and OE Glukhova and HF Zhan, NANOMATERIALS, 12, 760 (2022). (DOI: 10.3390/nano12050760) (abstract)
Self-phoretic Brownian dynamics simulations, S Roca-Bonet and M Ripoll, EUROPEAN PHYSICAL JOURNAL E, 45, 25 (2022). (DOI: 10.1140/epje/s10189-022-00177-3) (abstract)
Annihilation Mechanism of Low-Angle Grain Boundary in Nanocrystalline Metals, GF Zhou and QS Huang and YB Chen and XQ Yu and HF Zhou, METALS, 12, 451 (2022). (DOI: 10.3390/met12030451) (abstract)
Machine-Learning-Based Model of Elastic-Plastic Deformation of Copper for Application to Shock Wave Problem, AE Mayer and MV Lekanov and NA Grachyova and EV Fomin, METALS, 12, 402 (2022). (DOI: 10.3390/met12030402) (abstract)
Enhanced Thermal Transport Properties of Graphene/SiC Heterostructures on Nuclear Reactor Cladding Material: A Molecular Dynamics Insight, L Wu and XY Sun and F Gong and JY Luo and CY Yin and ZP Sun and R Xiao, NANOMATERIALS, 12, 894 (2022). (DOI: 10.3390/nano12060894) (abstract)
Simulation and Experimental Study of the Multisized Silver Nanoparticles Sintering Process Based on Molecular Dynamics, MF Gu and TT Liu and XZ Xiao and G Li and WH Liao, NANOMATERIALS, 12, 1030 (2022). (DOI: 10.3390/nano12061030) (abstract)
Micromechanism of Plastic Accumulation and Damage Initiation in Bearing Steels under Cyclic Shear Deformation: A Molecular Dynamics Study, YC Sun and HR Cao and XK Wei, MACHINES, 10, 199 (2022). (DOI: 10.3390/machines10030199) (abstract)
Modeling of Transport Properties of Aqueous Sucrose Solutions by the Molecular Dynamics Method, VI Deshchenya and ND Kondratyuk and AV Lankin and GE Norman, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 96, 556-563 (2022). (DOI: 10.1134/S0036024422030086) (abstract)
Self-adaptive behavior of nunchakus-like tracer induced by active Brownian particles, YQ Xia and GQ Feng and ZL Shen, CHINESE PHYSICS B, 31, 040204 (2022). (DOI: 10.1088/1674-1056/ac29b1) (abstract)
Deformation Mechanism of Depositing Amorphous Cu-Ta Alloy Film via Nanoindentation Test, WB Li and X Wang and XB Feng and Y Du and X Zhang and Y Xie and XM Chen and Y Lu and WD Wang, NANOMATERIALS, 12, 1022 (2022). (DOI: 10.3390/nano12061022) (abstract)
Nanoarchitectonics of Illite-Based Materials: Effect of Metal Oxides Intercalation on the Mechanical Properties, JW Jia and DY Wu and Y Ren and JY Lin, NANOMATERIALS, 12, 997 (2022). (DOI: 10.3390/nano12060997) (abstract)
Devising Bone Molecular Models at the Nanoscale: From Usual Mineralized Collagen Fibrils to the First Bone Fibers Including Hydroxyapatite in the Extra-Fibrillar Volume, ACS Alcantara and LC Felix and DS Galvao and P Sollero and MS Skaf, MATERIALS, 15, 2274 (2022). (DOI: 10.3390/ma15062274) (abstract)
A generalizable machine learning potential of Ag-Au nanoalloys and its application to surface reconstruction, segregation and diffusion, YN Wang and LF Zhang and B Xu and XY Wang and H Wang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 025003 (2022). (DOI: 10.1088/1361-651X/ac4002) (abstract)
Thermal barrier coatings for cellulosic substrates: A statistically designed molecular dynamics study of the coating formulation effects on thermal conductivity, M Mansourian-Tabaei and A Asiaee and B Hutton- Prager and S Nouranian, APPLIED SURFACE SCIENCE, 587, 152879 (2022). (DOI: 10.1016/j.apsusc.2022.152879) (abstract)
Insight into the nanostructure of "water in salt " solutions: A SAXS/WAXS study on imide-based lithium salts aqueous solutions, XY Liu and SC Lee and S Seifer and RE Winans and L Cheng and Y Z and T Li, ENERGY STORAGE MATERIALS, 45, 696-703 (2022). (DOI: 10.1016/j.ensm.2021.12.016) (abstract)
Trapping probabilities of multiple rings in end-linked gels, K Hagita and T Murashima and M Ebe and T Isono and T Satoh, POLYMER, 245, 124683 (2022). (DOI: 10.1016/j.polymer.2022.124683) (abstract)
Tuning the shell structure deformation of APS thermal barrier coatings: A molecular dynamics study, SF Zhong and JW Jiang, AIP ADVANCES, 12, 035001 (2022). (DOI: 10.1063/5.0074938) (abstract)
Tensile mechanical properties of CoCrFeNiTiAl high entropy alloy via molecular dynamics simulations, ZH Sun and J Zhang and GX Xin and L Xie and LC Yang and Q Peng, INTERMETALLICS, 142, 107444 (2022). (DOI: 10.1016/j.intermet.2021.107444) (abstract)
Interaction between < c > dislocation loop and {10(1)over-bar2} twin boundary in magnesium, J Tang and CL Xu and ZK Li and XB Tian and WT Jiang and QY Wang and HD Fan, JOURNAL OF NUCLEAR MATERIALS, 560, 153495 (2022). (DOI: 10.1016/j.jnucmat.2021.153495) (abstract)
Ionization-induced defect annealing by fission product ions in SiC and its implication for UO2-SiC composite fuels, DX Guo and HF Gong and L Li and J Wen and YR Xie and QS Ren and YH Liao and T Liu, JOURNAL OF NUCLEAR MATERIALS, 560, 153474 (2022). (DOI: 10.1016/j.jnucmat.2021.153474) (abstract)
Molecular modeling of the thermal poling of sodium aluminosilicate glasses, P Ammu and M Reveil and A Tandia, JOURNAL OF NON-CRYSTALLINE SOLIDS, 584, 121524 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121524) (abstract)
The pH dependence of emulsifying properties for glutathione disulfide at oil-water interfaces, MF Liu and H Mo and QY Gao and L Yuan, BIOPHYSICAL CHEMISTRY, 282, 106748 (2022). (DOI: 10.1016/j.bpc.2021.106748) (abstract)
Effect of He on the hardness and incipient plasticity of W films during nanoindentation, ZZ Wang and TJ Xia and YZ Shi and ZY Jiang and KG Zhu, JOURNAL OF NUCLEAR MATERIALS, 560, 153478 (2022). (DOI: 10.1016/j.jnucmat.2021.153478) (abstract)
Molecular Dynamics Simulations of Nanoindentation of CuNi Alloy, B Han and C Zhang and MX Shi, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 14, 2250011 (2022). (DOI: 10.1142/S1758825122500119) (abstract)
Computer simulation of the packing of nanoparticles, L Wang and KJ Dong and CC Wang and RP Zou and ZY Zhou and AB Yu, POWDER TECHNOLOGY, 401, 117317 (2022). (DOI: 10.1016/j.powtec.2022.117317) (abstract)
Pressure and shear rate effects on viscosity and structure of imidazolium-based ionic liquids, K Bernardino and MCC Ribeiro, FLUID PHASE EQUILIBRIA, 554, 113345 (2022). (DOI: 10.1016/j.fluid.2021.113345) (abstract)
Elastic Dipoles in Crystal and Glassy Aluminum and High-Entropy Fe20Ni20Cr20Co20Cu20 Alloy, RA Konchakov and AS Makarov and AS Aronin and NP Kobelev and VA Khonik, JETP LETTERS, 115, 280-285 (2022). (DOI: 10.1134/S0021364022100095) (abstract)
Simulation on microstructure evolution and mechanical properties of Mg-Y alloys: Effect of trace Y, W Liu and BQ Wu and HR Liu and RS Liu and YF Mo and ZA Tian and ZY Hou and TF Xi and ZY Wan and CX Huang and X Chen, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 32, 812-823 (2022). (DOI: 10.1016/S1003-6326(22)65835-7) (abstract)
Atoms to fibers: Identifying novel processing methods in the synthesis of pitch-based carbon fibers, A Jana and TS Zhu and YM Wang and JJ Adams and LT Kearney and AK Naskar and JC Grossman and N Ferralis, SCIENCE ADVANCES, 8, eabn1905 (2022). (DOI: 10.1126/sciadv.abn1905) (abstract)
SLIDING FRICTION BETWEEN AMORPHOUS COTTON FIBER AND CHROMIUM SURFACES: A MOLECULAR DYNAMICS STUDY, Z Yan and KX Jiang and PW Fan and WJ Fang and CZ Zhu and P Pan and H Cao and YQ Zhang, CELLULOSE CHEMISTRY AND TECHNOLOGY, 56, 215-225 (2022). (DOI: 10.35812/CelluloseChemTechnol.2022.56.20) (abstract)
Genetic programming-assisted micromechanical models of graphene origami-enabled metal metamaterials, SY Zhao and YY Zhang and YH Zhang and W Zhang and J Yang and S Kitipornchai, ACTA MATERIALIA, 228, 117791 (2022). (DOI: 10.1016/j.actamat.2022.117791) (abstract)
Nonequilibrium, highly inhomogeneous melting in the microcanonical ensemble, C Loyola and S Davis and J Peralta, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 595, 127045 (2022). (DOI: 10.1016/j.physa.2022.127045) (abstract)
Stable electrode-electrolyte interfaces constructed by fluorine- and nitrogen-donating ionic additives for high-performance lithium metal batteries, S Kim and SO Park and MY Lee and JA Lee and I Kristanto and TK Lee and D Hwang and J Kim and TU Wi and HW Lee and SK Kwak and NS Choi, ENERGY STORAGE MATERIALS, 45, 1-13 (2022). (DOI: 10.1016/j.ensm.2021.10.031) (abstract)
Study on the relationship between surface and dislocation of nanoporous copper under cyclic shear loading, YF Wang and WB Bi and L Deng and XM Zhang and JF Tang and L Wang, AIP ADVANCES, 12, 035318 (2022). (DOI: 10.1063/5.0085569) (abstract)
Prediction of the adsorption properties of liquid at solid surfaces with molecular scale surface roughness via encoding-decoding convolutional neural networks, GY Li and YT Guo and T Mabuchi and D Surblys and T Ohara and T Tokumasu, JOURNAL OF MOLECULAR LIQUIDS, 349, 118489 (2022). (DOI: 10.1016/j.molliq.2022.118489) (abstract)
A machine learning inversion scheme for determining interaction from scattering, MC Chang and CH Tung and SY Chang and JM Carrillo and YY Wang and BG Sumpter and GR Huang and C Do and WR Chen, COMMUNICATIONS PHYSICS, 5, 46 (2022). (DOI: 10.1038/s42005-021-00778-y) (abstract)
Transport coefficients of gel electrolytes: A molecular dynamics simulation study, K Kiyohara and M Tamura, JOURNAL OF CHEMICAL PHYSICS, 156, 084905 (2022). (DOI: 10.1063/5.0081118) (abstract)
Hydrogen-bonding and nuclear quantum effects in clays, PKJ Kurapothula and S Shepherd and DM Wilkins, JOURNAL OF CHEMICAL PHYSICS, 156, 084702 (2022). (DOI: 10.1063/5.0083075) (abstract)
Nonequilibrium free energy during polymer chain growth, M Bley and J Dzubiella, JOURNAL OF CHEMICAL PHYSICS, 156, 084902 (2022). (DOI: 10.1063/5.0080786) (abstract)
On the deformation and failure mechanisms of hydrogen alloyed metallic glasses, Y Teng and Y Song and SJ Xie and ZD Sha, JOURNAL OF APPLIED PHYSICS, 131, 085104 (2022). (DOI: 10.1063/5.0081277) (abstract)
Unveiling the role of glassy nanodomains in strength and plasticity of crystal-glass nanocomposites via atomistic simulation, KF Gan and ZM Li, JOURNAL OF APPLIED PHYSICS, 131, 085109 (2022). (DOI: 10.1063/5.0080746) (abstract)
Role of density and electrostatic interactions in the viscosity and non-newtonian behavior of ionic liquids - a molecular dynamics study, K Bernardino and MCC Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 6866-6879 (2022). (DOI: 10.1039/d1cp05692a) (abstract)
Ultra-high strength yet superplasticity in a hetero-grain-sized nanocrystalline Au nanowire, LB Fu and DL Kong and CP Yang and J Teng and Y Lu and YZ Guo and G Yang and X Yan and P Liu and MW Chen and Z Zhang and LH Wang and XD Han, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 101, 95-106 (2022). (DOI: 10.1016/j.jmst.2021.05.063) (abstract)
Efficient Reaction Space Exploration with ChemTraYzer-TAD, L Krep and IS Roy and W Kopp and F Schmalz and C Huang and K Leonhard, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 1-13 (2022). (DOI: 10.1021/acs.jcim.1c01197) (abstract)
DFT, MD simulations and experimental analysis of adsorptive complexation and isotope separation of gadolinium ion with macrocyclic crown ether embedded polymeric resin, A Boda and P Sahu and AKS Deb and SM Ali, SEPARATION AND PURIFICATION TECHNOLOGY, 289, 120709 (2022). (DOI: 10.1016/j.seppur.2022.120709) (abstract)
The Effect of Compression on the Void Coalescence under Strong Dynamic Loading, RC Tu and N Wei and YM Pei and Y Liu and FG Zhang and DS Zhang, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 2022, 9990161 (2022). (DOI: 10.1155/2022/9990161) (abstract)
Avalanches, Clusters, and Structural Change in Cyclically Sheared Silica Glass, H Bhaumik and G Foffi and S Sastry, PHYSICAL REVIEW LETTERS, 128, 098001 (2022). (DOI: 10.1103/PhysRevLett.128.098001) (abstract)
Molecular dynamics simulation of Polyacrylonitrile membrane performance in an aqueous environment for water purification, ZY Zhang and JF Gou and XY Zhang and ZQ Wang and N Xue and G Wang and R Sabetvand and D Toghraie, JOURNAL OF WATER PROCESS ENGINEERING, 47, 102678 (2022). (DOI: 10.1016/j.jwpe.2022.102678) (abstract)
Internal friction in complex ferroelastic twin patterns, XM He and SZ Li and XD Ding and J Sun and S Kustov and EKH Salje, ACTA MATERIALIA, 228, 117787 (2022). (DOI: 10.1016/j.actamat.2022.117787) (abstract)
Atomic scale simulation of the strain rate and temperature dependence of crack growth and stacking faults in zirconium, V Podgurschi and DJM King and K Luo and MR Wenman, COMPUTATIONAL MATERIALS SCIENCE, 206, 111220 (2022). (DOI: 10.1016/j.commatsci.2022.111220) (abstract)
Atomistic simulations of ettringite and its aqueous interfaces: Structure and properties revisited with the modified ClayFF force field, EV Tararushkin and VV Pisarev and AG Kalinichev, CEMENT AND CONCRETE RESEARCH, 156, 106759 (2022). (DOI: 10.1016/j.cemconres.2022.106759) (abstract)
Behavior of Linear and Nonlinear Dimensionality Reduction for Collective Variable Identification of Small Molecule Solution-Phase Reactions, HM Le and S Kumar and N May and E Martinez-Baez and R Sundararaman and B Krishnamoorthy and AE Clark, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 1286-1296 (2022). (DOI: 10.1021/acs.jctc.1c00983) (abstract)
Size-Dependent Strain Relaxation in InAs Quantum Dots on Top of GaAs(111)A Nanopillars, T Riedl and VS Kunnathully and A Trapp and T Langer and D Reuter and JKN Lindner, ADVANCED MATERIALS INTERFACES, 9, 2102159 (2022). (DOI: 10.1002/admi.202102159) (abstract)
The Viscosity of Methane in Organic Slit Nanopore of Gas-Bearing Shale by Molecular Dynamic Simulation, DC Liu and XF Chen and N Jia and ZM Du and Y Tang and P Yue and YY Zhou, GEOFLUIDS, 2022, 2515152 (2022). (DOI: 10.1155/2022/2515152) (abstract)
Insights into thermal characteristics of spiral carbon-based nanomaterials: From heat transport mechanisms to tunable thermal diode behavior, A Sharifian and T Karbaschi and A Rajabpour and M Baghani and JY Wu and M Baniassadi, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 189, 122719 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122719) (abstract)
Fatigue and its effect on the piezopotential properties of gallium nitride nanowires, J Zhang and Y Du, NANOTECHNOLOGY, 33, 095401 (2022). (DOI: 10.1088/1361-6528/ac3c7b) (abstract)
Passive Oxide Film Growth Observed On the Atomic Scale, XB Chen and ZY Liu and DX Wu and N Cai and XH Sun and DN Zakharov and S Hwang and D Su and GF Wang and GW Zhou, ADVANCED MATERIALS INTERFACES, 9, 2102487 (2022). (DOI: 10.1002/admi.202102487) (abstract)
Effect of repeated nanoindentations on the deformation of potassium dihydrogen phosphate crystals, SY Yang and LC Zhang and ZH Wu, CERAMICS INTERNATIONAL, 48, 9595-9601 (2022). (DOI: 10.1016/j.ceramint.2021.12.157) (abstract)
Chemical affinity can govern notch-tip brittle-to-ductile transition in metallic glasses, M Ghaemi and M Jafary-Zadeh and KH Khoo and HJ Gao, EXTREME MECHANICS LETTERS, 52, 101651 (2022). (DOI: 10.1016/j.eml.2022.101651) (abstract)
Atomistic insights into the toughening role of surface-treated boron nitride nanosheets in PLA-based nanocomposites, S Rastegar and A Montazeri, EUROPEAN POLYMER JOURNAL, 168, 111071 (2022). (DOI: 10.1016/j.eurpolymj.2022.111071) (abstract)
Atomistic simulations of the deformation behavior of an Nb nanowire emb e dde d in a NiTi shape memory alloy, JS Lee and WS Ko and B Grabowski, ACTA MATERIALIA, 228, 117764 (2022). (DOI: 10.1016/j.actamat.2022.117764) (abstract)
A molecular dynamics survey study of impact-induced amorphization in yttria nanoparticles, AH Moyers and DW Davies and MF Becker and D Kovar, JOURNAL OF AEROSOL SCIENCE, 162, 105976 (2022). (DOI: 10.1016/j.jaerosci.2022.105976) (abstract)
Advancing the Mechanical Performance of Glasses: Perspectives and Challenges, L Wondraczek and E Bouchbinder and A Ehrlicher and JC Mauro and R Sajzew and MM Smedskjaer, ADVANCED MATERIALS, 34, 2109029 (2022). (DOI: 10.1002/adma.202109029) (abstract)
Chemical and molecular structure transformations in atomistic conformation of cellulose nanofibers under thermal environment, V Pakharenko and OAT Dias and S Mukherjee and S Konar and CV Singh and K Oksman and M Sain, NPJ MATERIALS DEGRADATION, 6, 16 (2022). (DOI: 10.1038/s41529-022-00224-6) (abstract)
Self-Healing Mechanism of Lithium in Lithium Metal, JY Jiao and GM Lai and L Zhao and JZ Lu and QD Li and XQ Xu and Y Jiang and YB He and CY Ouyang and F Pan and H Li and JX Zheng, ADVANCED SCIENCE, 9, 2105574 (2022). (DOI: 10.1002/advs.202105574) (abstract)
High directional water transport graphene oxide biphilic stack, M Moulod and S Moghaddam, MOLECULAR SIMULATION, 48, 621-630 (2022). (DOI: 10.1080/08927022.2022.2042529) (abstract)
Electromagnetic bioeffects: a multiscale molecular simulation perspective, BB Noble and N Todorova and I Yarovsky, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 6327-6348 (2022). (DOI: 10.1039/d1cp05510k) (abstract)
Atomic-scale insights on the formation of ordered arrays of edge dislocations in Ge/Si(001) films via molecular dynamics simulations, L Barbisan and A Marzegalli and F Montalenti, SCIENTIFIC REPORTS, 12, 3235 (2022). (DOI: 10.1038/s41598-022-07206-3) (abstract)
The influence of tail chain length on oil film detachment: C(2n)TAB series (n=4-9), LX Zhou and YG Yan and WH Song, PETROLEUM SCIENCE AND TECHNOLOGY, 40, 2600-2613 (2022). (DOI: 10.1080/10916466.2022.2046607) (abstract)
Quantifying bond rupture during indentation fracture of soft polymer networks using molecular mechanophores, JNM Boots and DW te Brake and JM Clough and J Tauber and J Ruiz-Franco and TE Kodger and J van der Gucht, PHYSICAL REVIEW MATERIALS, 6, 025605 (2022). (DOI: 10.1103/PhysRevMaterials.6.025605) (abstract)
Ultrafast visualization of incipient plasticity in dynamically compressed matter, MZ Mo and MX Tang and ZJ Chen and JR Peterson and XZ Shen and JK Baldwin and M Frost and M Kozina and A Reid and YQ Wang and JC E and A Descamps and BK Ofori-Okai and RK Li and SN Luo and XJ Wang and S Glenzer, NATURE COMMUNICATIONS, 13, 1055 (2022). (DOI: 10.1038/s41467-022-28684-z) (abstract)
Rejuvenation of plasticity via deformation graining in magnesium, BY Liu and Z Zhang and F Liu and N Yang and B Li and P Chen and Y Wang and JH Peng and J Li and E Ma and ZW Shan, NATURE COMMUNICATIONS, 13, 1060 (2022). (DOI: 10.1038/s41467-022-28688-9) (abstract)
Fracture behaviors of double network elastomers with dynamic non- covalent linkages: A molecular dynamics study, RQ Zhao and Y Wang and XL Gong, POLYMER, 244, 124670 (2022). (DOI: 10.1016/j.polymer.2022.124670) (abstract)
Viscosity of macromolecules with complex architecture, VYV Rudyak and AS Sergeev and EYE Kozhunova and VV Molchanov and O Philippova and A Chertovich, POLYMER, 244, 124622 (2022). (DOI: 10.1016/j.polymer.2022.124622) (abstract)
Development of neural network potential for MD simulation and its application to TiN, T Miyagawa and K Mori and N Kato and A Yonezu, COMPUTATIONAL MATERIALS SCIENCE, 206, 111303 (2022). (DOI: 10.1016/j.commatsci.2022.111303) (abstract)
Compositional trends in surface enhanced diffusion in lead silicate glasses, A Annamareddy and M Molina-Ruiz and D Horton-Bailey and F Hellman and YH Li and L Yu and D Morgan, COMPUTATIONAL MATERIALS SCIENCE, 206, 111304 (2022). (DOI: 10.1016/j.commatsci.2022.111304) (abstract)
The mechanical property and micro-mechanism of nanoparticle-contained graphene foam materials under uniaxial tension, MB Khan and C Wang and S Wang and SH Chen, COMPUTATIONAL MATERIALS SCIENCE, 206, 111277 (2022). (DOI: 10.1016/j.commatsci.2022.111277) (abstract)
Predicting Diffusion Coefficients of Binary and Ternary Supercritical Water Mixtures via Machine and Transfer Learning with Deep Neural Network, X Zhao and TF Luo and H Jin, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 8542-8550 (2022). (DOI: 10.1021/acs.iecr.2c00017) (abstract)
Theoretical estimation of dielectric loss of oxide glasses using nonequilibrium molecular dynamics simulations, S Urata and H Hijiya and K Niwano and J Matsui, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 4200-4207 (2022). (DOI: 10.1111/jace.18411) (abstract)
In situ ion irradiation of amorphous TiO2 nanotubes, C Yang and T Olsen and ML Lau and KA Smith and K Hattar and A Sen and YQ Wu and DW Hou and B Narayanan and M Long and JP Wharry and H Xiong, JOURNAL OF MATERIALS RESEARCH, 37, 1144-1155 (2022). (DOI: 10.1557/s43578-022-00516-2) (abstract)
Nanoscale Self-Wetting Driven Monatomization of Ag Nanoparticle for Excellent Photocatalytic Hydrogen Evolution, B Yan and Y He and GW Yang, SMALL, 18, 2107840 (2022). (DOI: 10.1002/smll.202107840) (abstract)
Unsupervised topological learning approach of crystal nucleation, S Becker and E Devijver and R Molinier and N Jakse, SCIENTIFIC REPORTS, 12, 3195 (2022). (DOI: 10.1038/s41598-022-06963-5) (abstract)
Multi-reward Reinforcement Learning Based Bond-Order Potential to Study Strain-Assisted Phase Transitions in Phosphorene, A Koneru and R Batra and S Manna and TD Loeffler and HR Chan and M Sternberg and A Avarca and H Singh and MJ Cherukara and SKRS Sankaranarayanan, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 1886-1893 (2022). (DOI: 10.1021/acs.jpclett.1c03551) (abstract)
Elastic response of polymer-nanoparticle composite sponges: Microscopic model for large deformations, A Sukumar and N Bachhar and A Chatterji and G Kumaraswamy, PHYSICAL REVIEW MATERIALS, 6, 025604 (2022). (DOI: 10.1103/PhysRevMaterials.6.025604) (abstract)
Elucidating Curvature-Capacitance Relationships in Carbon-Based Supercapacitors, J Seebeck and C Merlet and RH Meissner, PHYSICAL REVIEW LETTERS, 128, 086001 (2022). (DOI: 10.1103/PhysRevLett.128.086001) (abstract)
Unstable and Metastable Mesophases Can Assist in the Nucleation of Porous Crystals, AA Bertolazzo and D Dhabal and LJS Lopes and SK Walker and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 3776-3786 (2022). (DOI: 10.1021/acs.jpcc.1c10611) (abstract)
The Potential Energy Hotspot: Effects of Impact Velocity, Defect Geometry, and Crystallographic Orientation, BW Hamilton and MP Kroonblawd and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 3743-3755 (2022). (DOI: 10.1021/acs.jpcc.1c10226) (abstract)
Computational Prediction of Water Sorption in Facilitated Transport Membranes, XP Deng and Y Han and LC Lin and WSW Ho, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 3661-3670 (2022). (DOI: 10.1021/acs.jpcc.1c09259) (abstract)
Apatite-Graphene Interface Channel-Aided Rapid and Selective H-2 Permeation, R Kukobat and M Sakai and A Furuse and H Otsuka and H Tanaka and T Hayashi and M Matsukata and K Kaneko, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 3653-3660 (2022). (DOI: 10.1021/acs.jpcc.1c08928) (abstract)
Dissolution Amplification by Resonance and Cavitational Stimulation at Ultrasonic and Megasonic Frequencies, RA Arnold and SQ Dong and LW Tang and D Prentice and M Collin and JC Vega-Vila and A Hernandez and EC La Plante and K Ellison and A Kumar and S Srivastava and M Bauchy and D Simonetti and GN Sant, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 3432-3442 (2022). (DOI: 10.1021/acs.jpcc.1c10968) (abstract)
Molecular dynamics simulation of defect production in Fe due to irradiation, YT Chen and K Morishita, NUCLEAR MATERIALS AND ENERGY, 30, 101150 (2022). (DOI: 10.1016/j.nme.2022.101150) (abstract)
Nanoscratching-induced plastic deformation mechanism and tribology behavior of Cu/Ta bilayer and multilayer by a molecular dynamics study, JQ Shi and JY Wang and XB Yi and Y Lu and DP Hua and Q Zhou and XL Fan, APPLIED SURFACE SCIENCE, 586, 152775 (2022). (DOI: 10.1016/j.apsusc.2022.152775) (abstract)
Atomic-level study of {1011} deformation twinning in pure Ti and Ti-5at.% Al alloy, H Zhang and BQ Wei and XQ Ou and S Ni and HG Yan and M Song, INTERNATIONAL JOURNAL OF PLASTICITY, 153, 103273 (2022). (DOI: 10.1016/j.ijplas.2022.103273) (abstract)
Peierls-Nabarro modeling of twinning dislocations in fcc metals, SSR Pulagam and A Dutta, COMPUTATIONAL MATERIALS SCIENCE, 206, 111269 (2022). (DOI: 10.1016/j.commatsci.2022.111269) (abstract)
Second nearest-neighbor modified embedded atom method interatomic potentials for Na-M-Sn (M = Cu, Mn, Ni) ternary systems, Y Kim and BJ Lee, COMPUTATIONAL MATERIALS SCIENCE, 206, 111305 (2022). (DOI: 10.1016/j.commatsci.2022.111305) (abstract)
Structure of the TiO2_MgO-Al2O3 system: Insights from molecular dynamics simulations, HL Fan and YZ Zhu and ZF Xu and RX Wang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 584, 121482 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121482) (abstract)
Functionalized graphene origami metamaterials with tunable thermal conductivity, J Cai and E Estakhrianhaghighi and A Akbarzadeh, CARBON, 191, 610-624 (2022). (DOI: 10.1016/j.carbon.2022.02.008) (abstract)
A molecular dynamics study of mechanical properties of bioinspired functionally graded Cu-Ni alloy, Y Wang and KM Niu and L Wang and WJ Xia, MOLECULAR SIMULATION, 48, 662-671 (2022). (DOI: 10.1080/08927022.2022.2042532) (abstract)
Equilibrium phases and domain growth kinetics of calamitic liquid crystals, N Birdi and TL Underwood and NB Wilding and S Puri and V Banerjee, PHYSICAL REVIEW E, 105, 024706 (2022). (DOI: 10.1103/PhysRevE.105.024706) (abstract)
Exploring the Effects of Ionic Defects on the Stability of CsPbI3 with a Deep Learning Potential, WJ Yang and JJ Li and XL Chen and YJ Feng and CC Wu and ID Gates and ZY Gao and XL Ding and JX Yao and H Li, CHEMPHYSCHEM, 23, e202100841 (2022). (DOI: 10.1002/cphc.202100841) (abstract)
Size-dependent deformation mechanisms in copper gradient nano-grained structure: A molecular dynamics simulation, CY He and XF Yang and H Chen and Y Zhang and GJ Yuan and YF Jia and XC Zhang, MATERIALS TODAY COMMUNICATIONS, 31, 103198 (2022). (DOI: 10.1016/j.mtcomm.2022.103198) (abstract)
Collapse of helium-filled voids in extreme deformation: Dislocation mechanisms, RM Flanagan and MA Meyers and SM Valone and SJ Fensin, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 839, 142712 (2022). (DOI: 10.1016/j.msea.2022.142712) (abstract)
Inducing a topological transition in graphene nanoribbon superlattices by external strain, E Flores and JD Mella and E Aparicio and RI Gonzalez and C Parra and EM Bringa and F Munoz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 7134-7143 (2022). (DOI: 10.1039/d2cp00038e) (abstract)
Higher Damping Capacities in Gradient Nanograined Metals, S Qian and YF Ni and Y Gong and F Yang and Q Tong, NANO LETTERS, 22, 1491-1496 (2022). (DOI: 10.1021/acs.nanolett.1c03600) (abstract)
Calcium silicate hydrate colloid at different humidities: Microstructure, deformation mechanism, and mechanical properties, CY Liang and Q Zheng and JY Jiang and PJM Monteiro and SF Li, ACTA MATERIALIA, 228, 117740 (2022). (DOI: 10.1016/j.actamat.2022.117740) (abstract)
In-depth analysis of reaction kinetics parameters of phenolic resin using molecular dynamics and unsupervised machine learning approach, AS Bhesania and P Kamboj and SA Peddakotla and R Kumar, COMPUTATIONAL MATERIALS SCIENCE, 206, 111215 (2022). (DOI: 10.1016/j.commatsci.2022.111215) (abstract)
Studying the soil column formation in soft soil improved by vacuum preloading via coupled scale-up CFD-DEM simulations, SN Xu and YZ Zhu and HT Cao and HL Sun and YQ Cai and J Wu, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, 46, 1272-1291 (2022). (DOI: 10.1002/nag.3345) (abstract)
Diffusion of volatile organics and water in the epicuticular waxes of petunia petal epidermal cells, S Ray and BM Savoie and N Dudareva and JA Morgan, PLANT JOURNAL, 110, 658-672 (2022). (DOI: 10.1111/tpj.15693) (abstract)
Cooperative multivalent receptor binding promotes exposure of the SARS- CoV-2 fusion machinery core, AJ Pak and A Yu and ZL Ke and JAG Briggs and GA Voth, NATURE COMMUNICATIONS, 13, 1002 (2022). (DOI: 10.1038/s41467-022-28654-5) (abstract)
Principles for designing CO2 adsorption catalyst: Serving thermal conductivity as the determinant for reactivity, CZ He and HT Wang and L Fu and JR Huo and ZH Zheng and CX Zhao and M An, CHINESE CHEMICAL LETTERS, 33, 990-994 (2022). (DOI: 10.1016/j.cclet.2021.09.049) (abstract)
Sink versus tilt penetration into shaken dry granular matter: The role of the foundation, L Alonso-Llanes and G Sanchez-Colina and AJ Batista- Leyva and C Clement and E Altshuler and R Toussaint, PHYSICAL REVIEW E, 105, 024903 (2022). (DOI: 10.1103/PhysRevE.105.024903) (abstract)
Atomic-scale probing of heterointerface phonon bridges in nitride semiconductor, YH Li and RS Qi and RC Shi and JN Hu and ZT Liu and YW Sun and MQ Li and N Li and CL Song and L Wang and ZB Hao and Y Luo and QK Xue and XC Ma and P Gao, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2117027119 (2022). (DOI: 10.1073/pnas.2117027119) (abstract)
Effects of Coarse-Graining on Molecular Simulation of Craze Formation in Polymer Glass, JL Wang and PJIT t Veld and MO Robbins and T Ge, MACROMOLECULES, 55, 1267-1278 (2022). (DOI: 10.1021/acs.macromol.1c01969) (abstract)
Mechanical Size Effect of Freestanding Nanoconfined Polymer Films, GR Wang and F Najafi and K Ho and M Hamidinejad and T Cui and GC Walker and CV Singh and T Filleter, MACROMOLECULES, 55, 1248-1259 (2022). (DOI: 10.1021/acs.macromol.1c02270) (abstract)
Exploring Hf-Ta-O precipitation upon ablation of Hf-Ta-Si-C coating on C/C composites, MD Tong and CJ Chen and QG Fu and T Feng and WB Hou and JP Zhang and J Sun and L Zhou, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 42, 2586-2596 (2022). (DOI: 10.1016/j.jeurceramsoc.2022.01.054) (abstract)
Tuning Interfacial Thermal Conductance Across Metal-Organic Semiconductor Interfaces by Mixing Self-Assembled Monolayers, HZ Fan and C Yang and XY Wang, ACS APPLIED ELECTRONIC MATERIALS, 4, 718-728 (2022). (DOI: 10.1021/acsaelm.1c01125) (abstract)
Mechanofluorescent Polymer Brush Surfaces that Spatially Resolve Surface Solvation, QA Besford and H Merlitz and S Schubotz and HS Yong and S Chae and MJ Schnepf and ACG Weiss and GK Auernhammer and JU Sommer and P Uhlmann and A Fery, ACS NANO, 16, 3383-3393 (2022). (DOI: 10.1021/acsnano.2c00277) (abstract)
Highly Negative Poisson's Ratio in Thermally Conductive Covalent Organic Frameworks, A Giri and AM Evans and MA Rahman and AJH McGaughey and PE Hopkins, ACS NANO, 16, 2843-2851 (2022). (DOI: 10.1021/acsnano.1c09833) (abstract)
Predictive Theoretical Framework for Dynamic Control of Bioinspired Hybrid Nanoparticle Self-Assembly, X Qi and YD Zhao and K Lachowski and J Boese and YF Cai and O Dollar and B Hellner and L Pozzo and J Pfaendtner and J Chun and F Baneyx and CJ Mundy, ACS NANO, 16, 1919-1928 (2022). (DOI: 10.1021/acsnano.1c04923) (abstract)
Multiscale analysis of crystalline defect formation in rapid solidification of pure aluminium and aluminium-copper alloys, T Pinomaa and M Lindroos and P Jreidini and M Haapalehto and K Ammar and L Wang and S Forest and N Provatas and A Laukkanen, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 380, 20200319 (2022). (DOI: 10.1098/rsta.2020.0319) (abstract)
Nontrivial nanostructure, stress relaxation mechanisms, and crystallography for pressure-induced Si-I -> Si-II phase transformation, H Chen and VI Levitas and D Popov and N Velisavljevic, NATURE COMMUNICATIONS, 13, 982 (2022). (DOI: 10.1038/s41467-022-28604-1) (abstract)
Dynamic pull-in instability of multilayer graphene NEMSs: non-classical continuum model and molecular dynamics simulations, M Nikfar and E Taati and M Asghari, ACTA MECHANICA, 233, 991-1018 (2022). (DOI: 10.1007/s00707-021-03114-1) (abstract)
The influence of premixed interlayers on the reaction propagation in Al-Ni multilayers -An MD approach, F Schwarz and R Spolenak, JOURNAL OF APPLIED PHYSICS, 131, 075107 (2022). (DOI: 10.1063/5.0079035) (abstract)
Rapid boiling and subsequent cooling of water in ultra-thin vapor chamber: A molecular dynamics study, KL Luo and PF Ji, SURFACES AND INTERFACES, 29, 101794 (2022). (DOI: 10.1016/j.surfin.2022.101794) (abstract)
Anisotropic mechanical response, high negative thermal expansion, and outstanding dynamical stability of biphenylene monolayer revealed by machine-learning interatomic potentials, B Mortazavi and AV Shapeev, FLATCHEM, 32, 100347 (2022). (DOI: 10.1016/j.flatc.2022.100347) (abstract)
Anti-corrosion investigation of a new nitro veratraldehyde substituted imidazopyridine derivative Schiff base on mild steel surface in hydrochloric acid medium: Experimental, computational, surface morphological analysis, V Shenoy and PP Venugopal and PDR Kumari and D Chakraborty, MATERIALS CHEMISTRY AND PHYSICS, 281, 125855 (2022). (DOI: 10.1016/j.matchemphys.2022.125855) (abstract)
Atomic insights into the combustion behavior of Al nano-droplets with H2O vapor at high temperature, Y Zhao and DX Ma and FQ Zhao and SY Xu and XH Ju, APPLIED SURFACE SCIENCE, 586, 152777 (2022). (DOI: 10.1016/j.apsusc.2022.152777) (abstract)
Small molecule diffusion in poly-(olygo ethylene glycol methacrylate) based hydrogels studied by fluorescence correlation spectroscopy, K Piechocki and K Koynov and J Piechocka and K Chamerski and J Filipecki and P Maczugowska and M Kozanecki, POLYMER, 244, 124628 (2022). (DOI: 10.1016/j.polymer.2022.124628) (abstract)
Correlation between plastic rearrangements and local structure in a cyclically driven glass, S Mitra and S Marin-Aguilar and S Sastry and F Smallenburg and G Foffi, JOURNAL OF CHEMICAL PHYSICS, 156, 074503 (2022). (DOI: 10.1063/5.0077851) (abstract)
High-pressure phase behaviors of titanium dioxide revealed by a Delta- learning potential, JG Lee and CJ Pickard and BQ Cheng, JOURNAL OF CHEMICAL PHYSICS, 156, 074106 (2022). (DOI: 10.1063/5.0079844) (abstract)
Effects of parameters on titanium nitride formation at atomic level, YA Lv and D Chen, MODERN PHYSICS LETTERS B, 36, 2150583 (2022). (DOI: 10.1142/S0217984921505837) (abstract)
Molecular dynamics simulation of swelling properties of Ca- montmorillonite at high temperatures, YF Yang and JZ Wang and XY Shang and T Wang and SY Sun, ACTA PHYSICA SINICA, 71, 043102 (2022). (DOI: 10.7498/aps.71.20211565) (abstract)
Mechanism of graphene oxide laser reduction at ambient conditions: Experimental and ReaxFF study, ND Orekhov and JV Bondareva and DO Potapov and PV Dyakonov and ON Dubinin and MA Tarkhov and GD Diudbin and KI Maslakov and MA Logunov and DG Kvashnin and SA Evlashin, CARBON, 191, 546-554 (2022). (DOI: 10.1016/j.carbon.2022.02.018) (abstract)
Assessing the critical role of Re and Co addition in flow stress of Ni- based single-crystal superalloy: A molecular dynamics study, SL Liu and HJ Yang, MATERIALS TODAY COMMUNICATIONS, 31, 103296 (2022). (DOI: 10.1016/j.mtcomm.2022.103296) (abstract)
Scaling for the inverse thickness dependence of specific penetration energy in polymer thin film impact tests, YW Zhu and A Giuntoli and N Hansoge and ZQ Lin and S Keten, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 161, 104808 (2022). (DOI: 10.1016/j.jmps.2022.104808) (abstract)
Surface Diffusion Is Controlled by Bulk Fragility across All Glass Types, YH Li and A Annamareddy and D Morgan and Z Yu and B Wang and CR Cao and JH Perepezko and MD Ediger and PM Voyles and L Yu, PHYSICAL REVIEW LETTERS, 128, 075501 (2022). (DOI: 10.1103/PhysRevLett.128.075501) (abstract)
Intrinsic structure perspective for MIPS interfaces in two-dimensional systems of active Brownian particles, E Chacon and F Alarcon and J Ramirez and P Tarazona and C Valeriani, SOFT MATTER, 18, 2646-2653 (2022). (DOI: 10.1039/d1sm01493e) (abstract)
Molecular dynamics study on the strengthening mechanisms of Cr-Fe-Co-Ni high-entropy alloys based on the generalized stacking fault energy, A Jarlov and WM Ji and ZG Zhu and YY Tian and R Babicheva and R An and HL Seet and MLS Nai and K Zhou, JOURNAL OF ALLOYS AND COMPOUNDS, 905, 164137 (2022). (DOI: 10.1016/j.jallcom.2022.164137) (abstract)
Towards a comprehensive optimization of dielectric and viscoelastic performance of poly(ethylene-co-methyl acrylate) through chain sequence regulation, K Liu and H Qin and M Tian and LQ Zhang and JG Mi, POLYMER, 243, 124657 (2022). (DOI: 10.1016/j.polymer.2022.124657) (abstract)
Mechanical alloying in the Co-Fe-Ni powder mixture: Experimental study and molecular dynamics simulation, AS Rogachev and A Fourmont and DY Kovalev and SG Vadchenko and NA Kochetov and NF Shkodich and F Baras and O Politano, POWDER TECHNOLOGY, 399, 117187 (2022). (DOI: 10.1016/j.powtec.2022.117187) (abstract)
Atomic study on deformation behaviors of crystal-glass nanocomposite with a typical hierarchical structure, KF Gan and DS Yan and YJ Huang, COMPUTATIONAL MATERIALS SCIENCE, 206, 111287 (2022). (DOI: 10.1016/j.commatsci.2022.111287) (abstract)
Dynamic self-assembly of active particles in liquid crystals, RF de Souza and S Zaccheroni and M Ricci and C Zannoni, JOURNAL OF MOLECULAR LIQUIDS, 352, 118692 (2022). (DOI: 10.1016/j.molliq.2022.118692) (abstract)
Utilizing twin interfaces to reduce lattice thermal conductivity of superlattice, YG Liu and JW Zhang and GL Ren and A Chernatynskiy, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 189, 122700 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122700) (abstract)
Dissipation and adhesion hysteresis between (010) forsterite surfaces using molecular-dynamics simulation and the Jarzynski equality, BD Doan and PK Schelling, COMPUTATIONAL MATERIALS SCIENCE, 206, 111259 (2022). (DOI: 10.1016/j.commatsci.2022.111259) (abstract)
Formation of Linear Oligomers in Solid Electrolyte Interphase via Two- Electron Reduction of Ethylene Carbonate, Y Liu and Y Wu and QT Sun and BY Ma and PP Yu and L Xu and M Xie and H Yang and T Cheng, ADVANCED THEORY AND SIMULATIONS, 5, 2100612 (2022). (DOI: 10.1002/adts.202100612) (abstract)
The Shock Response and Spall Mechanism of Mg-Al-Zn Alloy: Molecular Dynamics Study, XY Yang and S Xu and LS Liu, ACTA MECHANICA SOLIDA SINICA, 35, 495-503 (2022). (DOI: 10.1007/s10338-021-00301-4) (abstract)
Length scale effect on the buckling behavior of a graphene sheets using modified couple stress theory and molecular dynamics method, F Sha'bani and S Rash-Ahmadi, ACTA MECHANICA, 233, 943-960 (2022). (DOI: 10.1007/s00707-022-03156-z) (abstract)
Anisotropic Elastic Properties of Montmorillonite With Different Layer Charge Densities and Layer Charge Distributions Through Molecular Dynamic Simulation, XY Wang and TC Han and LY Fu, FRONTIERS IN EARTH SCIENCE, 10, 854816 (2022). (DOI: 10.3389/feart.2022.854816) (abstract)
Moire induced topology and flat bands in twisted bilayer WSe2: A first- principles study, S Kundu and MH Naik and HR Krishnamurthy and M Jain, PHYSICAL REVIEW B, 105, L081108 (2022). (DOI: 10.1103/PhysRevB.105.L081108) (abstract)
Enhanced skin penetration of berberine from proniosome gel attenuates pain and inflammation in a mouse model of osteoarthritis, CK Lee and SP Zhang and G Venkatesan and Irsan and SY Chong and JW Wang and WJ Goh and T Panczyk and YZ Tay and J Hu and WK Ng and MG Wacker and WS Toh and G Pastorin, BIOMATERIALS SCIENCE, 10, 1752-1764 (2022). (DOI: 10.1039/d1bm01733k) (abstract)
Study on the effects of H on the plastic deformation behavior of grain boundaries in Nickle by MD simulation, JW Chen and YX Zhu and MS Huang and L Zhao and S Liang and SL Yuan and ZH Li, MATERIALS & DESIGN, 215, 110472 (2022). (DOI: 10.1016/j.matdes.2022.110472) (abstract)
A Step in Carbon Capture from Wet Gases: Understanding the Effect of Water on CO2 Adsorption and Diffusion in UiO-66, Y Magnin and E Dirand and A Orsikowsky and M Plainchault and V Pugnet and P Cordier and PL Llewellyn, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 3211-3220 (2022). (DOI: 10.1021/acs.jpcc.1c09914) (abstract)
Adsorption of Polymer-Tethered Particles on Solid Surfaces, T Staszewski and M Borowko and P Boguta, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 1341-1351 (2022). (DOI: 10.1021/acs.jpcb.1c10418) (abstract)
How Grain Boundaries and Interfacial Electrostatic Interactions Modulate Water Desalination via Nanoporous Hexagonal Boron Nitride, BB Sharma and AG Rajan, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 1284-1300 (2022). (DOI: 10.1021/acs.jpcb.1c09287) (abstract)
Multi-scale modelling of rafting behaviour under complex stress states for Ni3Al superalloys, RZ Li and B Xie and XG Yang and YS Fan and YT Sun and DQ Shi, INTERNATIONAL JOURNAL OF PLASTICITY, 152, 103255 (2022). (DOI: 10.1016/j.ijplas.2022.103255) (abstract)
Deformation twinning in single-crystal Mg under high strain rate tensile loading: A time-resolved X-ray diffraction study, YX Li and JW Huang and D Fan and L Lu and BB Zhang and T Zhong and B Dai and SW Zhang and Y Tao and YY Zhang and S Chen and SN Luo, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 220, 107106 (2022). (DOI: 10.1016/j.ijmecsci.2022.107106) (abstract)
A reactive force field molecular dynamics study on the inception mechanism of titanium tetraisopropoxide (TTIP) conversion to titanium clusters, DY Hou and MY Feng and JL Wei and Y Wang and ACT van Duin and KH Luo, CHEMICAL ENGINEERING SCIENCE, 252, 117496 (2022). (DOI: 10.1016/j.ces.2022.117496) (abstract)
A physiochemical model for the combustion of aluminum nano-agglomerates in high-speed flows, QZ Chu and XY Chang and DP Chen, COMBUSTION AND FLAME, 237, 111739 (2022). (DOI: 10.1016/j.combustflame.2021.111739) (abstract)
Elucidating the influence of structure and Ag+ -Na+ ion-exchange on crack-resistance and ionic conductivity of Na3Al1.8Si1.65 P-1.8 O-12 glass electrolyte, SR Keshri and I Mandal and S Ganisetti and S Kasimuthumaniyan and R Kumar and A Gaddam and A Shelke and TG Ajithkumar and NN Gosvami and NMA Krishnan and AR Allu, ACTA MATERIALIA, 227, 117745 (2022). (DOI: 10.1016/j.actamat.2022.117745) (abstract)
Neural network potential for Zr-Rh system by machine learning, K Xie and C Qiao and H Shen and RY Yang and M Xu and C Zhang and YX Zheng and RJ Zhang and LY Chen and KM Ho and CZ Wang and SY Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 075402 (2022). (DOI: 10.1088/1361-648X/ac37dc) (abstract)
Anisotropic thermal conductivity and corrugated patterns in single- layer black phosphorus nanoribbon subjected to shear loading: a molecular dynamics study, M Mahnama and M Meshkinghalam and M Ozmaian, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 075403 (2022). (DOI: 10.1088/1361-648X/ac3868) (abstract)
Atomic diffusion at the Ni-Ti liquid interface using molecular dynamics simulations, R Arifin and Y Winardi and YA Wicaksono and L Poriwikawa and Darminto and A Selamat and WT Putra and M Malyadi, CANADIAN METALLURGICAL QUARTERLY, 61, 359-365 (2022). (DOI: 10.1080/00084433.2022.2039869) (abstract)
Oxygen-Terminated Nb2CO2 MXene with Interfacial Self-Assembled COF as a Bifunctional Catalyst for Durable Zinc-Air Batteries, H Zong and WC Liu and MS Li and SJ Gong and K Yu and ZQ Zhu, ACS APPLIED MATERIALS & INTERFACES, 14, 10738-10746 (2022). (DOI: 10.1021/acsami.1c25264) (abstract)
Enzymatic recycling of polymacrolactones, A Martinez-Cutillas and S Leon and S Oh and AM de Ilarduya, POLYMER CHEMISTRY, 13, 1586-1595 (2022). (DOI: 10.1039/d1py01721g) (abstract)
Complete inhibition of a polyol nucleation by a micromolar biopolymer additive, X Wen and S Wang and R Ramji and LO Butler and Y Bagdagulyan and A Kishishita and JA Golen and AL Rheingold and SK Kim and WA Goddard and TA Pascal, CELL REPORTS PHYSICAL SCIENCE, 3, 100723 (2022). (DOI: 10.1016/j.xcrp.2021.100723) (abstract)
Classification for transmission electron microscope images from different amorphous states using persistent homology, F Uesugi and M Ishii, MICROSCOPY, 71, 161-168 (2022). (DOI: 10.1093/jmicro/dfac008) (abstract)
Reactive force field (ReaxFF) molecular dynamics investigation of bituminous coal combustion under oxygen-deficient conditions, Y Xiao and JF Zeng and JW Liu and X Lu and CM Shu, FUEL, 318, 123583 (2022). (DOI: 10.1016/j.fuel.2022.123583) (abstract)
Demonstration of reinforcement in polymer composite with rings penetrating the diamond-lattice network, K Hagita and T Murashima and H Jinnai, POLYMER, 243, 124637 (2022). (DOI: 10.1016/j.polymer.2022.124637) (abstract)
Thermal decomposition of phosphonium salicylate and phosphonium benzoate ionic liquids, A Khajeh and MH Rahman and T Liu and P Panwar and PL Menezes and A Martini, JOURNAL OF MOLECULAR LIQUIDS, 352, 118700 (2022). (DOI: 10.1016/j.molliq.2022.118700) (abstract)
Development and application of a uranium mononitride (UN) potential: Thermomechanical properties and Xe diffusion, V Kocevski and MWD Cooper and AJ Claisse and DA Andersson, JOURNAL OF NUCLEAR MATERIALS, 562, 153553 (2022). (DOI: 10.1016/j.jnucmat.2022.153553) (abstract)
Quantitative Determination of Native Point-Defect Concentrations at the ppm Level in Un-Doped BaSnO3 Thin Films, KS Belthle and UN Gries and MP Mueller and D Kemp and A Prakash and MA Rose and JM Borgers and B Jalan and F Gunkel and RA De Souza, ADVANCED FUNCTIONAL MATERIALS, 32, 2113023 (2022). (DOI: 10.1002/adfm.202113023) (abstract)
Fracture toughness of single layer boronitrene sheet using MD simulations, MQ Le and RC Batra, COMPUTATIONAL MATERIALS SCIENCE, 203, 111150 (2022). (DOI: 10.1016/j.commatsci.2021.111150) (abstract)
Deformation behaviour of Cu and Cu-Al in the dislocation starved regime: A molecular dynamics study, G Kamalakshi and P Pant and MP Gururajan, COMPUTATIONAL MATERIALS SCIENCE, 203, 111087 (2022). (DOI: 10.1016/j.commatsci.2021.111087) (abstract)
Atomistic simulation of martensite microstructural evolution during temperature driven beta -> alpha transition in pure titanium, C Baruffi and A Finel and Y Le Bouar and B Bacroix and OU Salman, COMPUTATIONAL MATERIALS SCIENCE, 203, 111057 (2022). (DOI: 10.1016/j.commatsci.2021.111057) (abstract)
Structural phase transitions in SrTiO3 from deep potential molecular dynamics, R He and HY Wu and LF Zhang and XX Wang and FJ Fu and S Liu and ZC Zhong, PHYSICAL REVIEW B, 105, 064104 (2022). (DOI: 10.1103/PhysRevB.105.064104) (abstract)
Molecular dynamic modelling of the combined influence from strain rate and temperature at tensile loading of nanosized single crystal Cu beams, P Hansson and A Ahadi and S Melin, MATERIALS TODAY COMMUNICATIONS, 31, 103277 (2022). (DOI: 10.1016/j.mtcomm.2022.103277) (abstract)
Deformation characteristics of nanolayered dual-phase CrCoNi medium- entropy alloy nanowires, ZW Bai and T Fu and SY Weng and YB Zhao and XH Peng, MATERIALS TODAY COMMUNICATIONS, 31, 103273 (2022). (DOI: 10.1016/j.mtcomm.2022.103273) (abstract)
Noble metal alloy thin films by atomic layer deposition and rapid Joule heating, YY Guo and YM Zou and CY Cheng and LY Wang and RI Made and R Goei and KW Tan and SZ Li and AIY Tok, SCIENTIFIC REPORTS, 12, 2522 (2022). (DOI: 10.1038/s41598-022-06595-9) (abstract)
Chirality-Dependent Mechanical Properties of Bundles and Thin Films Composed of Covalently Cross-Linked Carbon Nanotubes, KW Kayang and A Banna and AN Volkov, LANGMUIR, 38, 1977-1994 (2022). (DOI: 10.1021/acs.langmuir.1c02632) (abstract)
Comparative study on the thermal decomposition of structural isomers: Pyrazole and imidazole energetic materials, SF Zhu and W Yang and Q Gan and NAS Cheng and CG Feng, MATERIALS CHEMISTRY AND PHYSICS, 278, 125607 (2022). (DOI: 10.1016/j.matchemphys.2021.125607) (abstract)
Molecular methods for assessing the morphology, topology, and performance of polyamide membranes, R Vickers and TM Weigand and CT Miller and O Coronell, JOURNAL OF MEMBRANE SCIENCE, 644, 120110 (2022). (DOI: 10.1016/j.memsci.2021.120110) (abstract)
Homogeneous nucleation of dislocations in copper: Theory and approximate description based on molecular dynamics and artificial neural networks, AE Mayer and VS Krasnikov, COMPUTATIONAL MATERIALS SCIENCE, 206, 111266 (2022). (DOI: 10.1016/j.commatsci.2022.111266) (abstract)
Cycle deformation enabled controllable mechanical polarity of bulk metallic glasses, BS Shang and WH Wang and PF Guan, ACTA MATERIALIA, 225, 117557 (2022). (DOI: 10.1016/j.actamat.2021.117557) (abstract)
Hall-Petch strengthening limit through partially active segregation in nanocrystalline Ag-Cu alloys, F Sansoz and X Ke, ACTA MATERIALIA, 225, 117560 (2022). (DOI: 10.1016/j.actamat.2021.117560) (abstract)
Heteroepitaxy of FCC-on-FCC systems of large misfit, P Wynblatt and D Chatain and U Dahmen, ACTA MATERIALIA, 225, 117550 (2022). (DOI: 10.1016/j.actamat.2021.117550) (abstract)
Experimental decoding of grain boundary-based plastic deformation, YP Wu and YJ Zhang and LQ Shui and JS Wu and Z Liu, ACTA MATERIALIA, 225, 117534 (2022). (DOI: 10.1016/j.actamat.2021.117534) (abstract)
Molecular insights into charged nanofiltration membranes: Structure, water transport, and water diffusion, SW Liu and S Ganti-Agrawal and S Keten and RM Lueptow, JOURNAL OF MEMBRANE SCIENCE, 644, 120057 (2022). (DOI: 10.1016/j.memsci.2021.120057) (abstract)
Gas sorption and diffusion in perfluoro(butenyl vinyl ether) based perfluoropolymeric membranes, MA El-Okazy and L Liu and MH Abdellah and E Goudeli and SE Kentish, JOURNAL OF MEMBRANE SCIENCE, 644, 120095 (2022). (DOI: 10.1016/j.memsci.2021.120095) (abstract)
Molecular dynamics simulation of the evaporation of liquid sodium film in the presence of non-condensable gas, ZT Wang and RY Han and KL Guo and CL Wang and DL Zhang and WX Tian and SZ Qiu and GH Su, ANNALS OF NUCLEAR ENERGY, 170, 109005 (2022). (DOI: 10.1016/j.anucene.2022.109005) (abstract)
Diffusion coefficients of carbon, oxygen and nitrogen in silicon melt, JP Luo and CY Zhou and QH Li and YJ Cheng and LJ Liu, JOURNAL OF CRYSTAL GROWTH, 580, 126476 (2022). (DOI: 10.1016/j.jcrysgro.2021.126476) (abstract)
Microscopic molecular insights into clathrate methane hydrates dissociation in a flowing system, B Liao and JT Wang and XP Han and R Wang and KH Lv and YJ Bai and HY Jiang and ZH Shao and YD Wang and JS Sun, CHEMICAL ENGINEERING JOURNAL, 430, 133098 (2022). (DOI: 10.1016/j.cej.2021.133098) (abstract)
Phase equilibria and stability boundaries in a two-component Lennard- Jones mixture, VM Bryukhanov and VG Baidakov, FLUID PHASE EQUILIBRIA, 557, 113413 (2022). (DOI: 10.1016/j.fluid.2022.113413) (abstract)
Elasticity in crystals with a high density of local defects: Insights from ultra-soft colloids, S Ganguly and GP Shrivastav and SC Lin and J Haring and R Haussmann and G Kahl and M Oettel and M Fuchs, JOURNAL OF CHEMICAL PHYSICS, 156, 064501 (2022). (DOI: 10.1063/5.0073624) (abstract)
Critical assessment of machine-learned repulsive potentials for the density functional based tight-binding method: A case study for pure silicon, D Bissuel and T Albaret and TA Niehaus, JOURNAL OF CHEMICAL PHYSICS, 156, 064101 (2022). (DOI: 10.1063/5.0081159) (abstract)
Molecular Dynamics Study of Anisotropic Shock Response in Mono-and Bicrystalline Boron Nitride Nanosheets: Implications for Shock-Resistant Solid-State Devices, A Chaurasia and A Parashar, ACS APPLIED NANO MATERIALS (2022). (DOI: 10.1021/acsanm.1c04483) (abstract)
Impact of confinement and polarizability on dynamics of ionic liquids, J Gaeding and G Tocci and M Busch and P Huber and RH Meissner, JOURNAL OF CHEMICAL PHYSICS, 156, 064703 (2022). (DOI: 10.1063/5.0077408) (abstract)
Heat-current filtering for Green-Kubo and Helfand-moment molecular dynamics predictions of thermal conductivity: Application to the organic crystal beta-HMX, A Pereverzev and T Sewell, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 188, 122647 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122647) (abstract)
Atomic-scale insights into the colossal barocaloric effects of neopentyl glycol plastic crystals, FB Li and M Li and C Niu and H Wang, APPLIED PHYSICS LETTERS, 120, 073902 (2022). (DOI: 10.1063/5.0081930) (abstract)
Yielding transition of a two dimensional glass former under athermal cyclic shear deformation, H Bhaumik and G Foffi and S Sastry, JOURNAL OF CHEMICAL PHYSICS, 156, 064502 (2022). (DOI: 10.1063/5.0085064) (abstract)
Effect of interfacial atomic mixing on the thermal conductivity of multi-layered stacking structure, YG Liu and XQ Xue and GL Ren and A Chernatynskiy, JOURNAL OF APPLIED PHYSICS, 131, 064301 (2022). (DOI: 10.1063/5.0078669) (abstract)
Moire bands in twisted trilayer black phosphorene: effects of pressure and electric field, E Wang and XL Zou, NANOSCALE, 14, 3758-3767 (2022). (DOI: 10.1039/d1nr07736h) (abstract)
Shock-induced spallation in a nanocrystalline high-entropy alloy: An atomistic study, D Thuermer and N Gunkelmann, JOURNAL OF APPLIED PHYSICS, 131, 065902 (2022). (DOI: 10.1063/5.0082199) (abstract)
A Combined Atomistic-Continuum Study on the Unfaulting of Single and Multi-layer Interstitial Dislocation Loops in Irradiated FCC and HCP Metals, C Chen and J Song, INTERNATIONAL JOURNAL OF PLASTICITY, 152, 103231 (2022). (DOI: 10.1016/j.ijplas.2022.103231) (abstract)
Coherent and incoherent phonon thermal transport in group-III nitride monolayer superlattices with Tersoff type interatomic potential, Y Karaaslan, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 140, 115176 (2022). (DOI: 10.1016/j.physe.2022.115176) (abstract)
Effect of interatomic potential on modelling fracture behavior in hcp titanium: a molecular dynamics study, L Chang and XR Liu and JL Zhao and CY Zhou, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 17, 2118-2133 (2022). (DOI: 10.1016/j.jmrt.2022.01.122) (abstract)
Mechanical influence of graphene oxide in the interface between calcium silicate hydrate and quartz: A molecular dynamics study, MZ Benzhi and PY Wang and SZ Li and ZQ Wang, CONSTRUCTION AND BUILDING MATERIALS, 325 (2022). (DOI: 10.1016/j.conbuildmat.2022.126597) (abstract)
Diglyme-based electrolytes boosting high-rate and stable sodium-ion storage for three-dimensional VS4/Reduced graphene oxide hybrid anodes, C Zheng and YW Chen and XC Xu and QW Lin and HY Wang and Q Xue and BQ Jian and Z Guo and W Lv, JOURNAL OF POWER SOURCES, 526, 231098 (2022). (DOI: 10.1016/j.jpowsour.2022.231098) (abstract)
Modelling of edge plasma dynamics with active wall boundary conditions, MV Umansky and RD Smirnov and WR Elwasif and SI Krasheninnikov, CONTRIBUTIONS TO PLASMA PHYSICS, 62, e202100156 (2022). (DOI: 10.1002/ctpp.202100156) (abstract)
Is hydrogen diffusion in amorphous metals non-Arrhenian, CG Tang and G Sun and Y Liu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 9627-9634 (2022). (DOI: 10.1016/j.ijhydene.2022.01.023) (abstract)
Microscopic understanding of exceptional orientation-dependent tensile and fracture responses of two-dimensional transition-metal carbides, YI Jhon and IK Han and JH Lee and YM Jhon, APPLIED SURFACE SCIENCE, 585, 152557 (2022). (DOI: 10.1016/j.apsusc.2022.152557) (abstract)
Genesis of an Fe5C2@Fe3O4 core/shell structure during CO carburization of metallic iron nanoparticles, LW Niu and X Liu and X Zhou and CF Huo and J Xu and XD Wen and JW Niemantsverdriet and Y Yang and YW Li, JOURNAL OF CATALYSIS, 407, 97-103 (2022). (DOI: 10.1016/j.jcat.2022.01.029) (abstract)
Numerical study of the effects of Brownian motion and interfacial layer on the viscosity of nanofluid (Au-H2O), H Loulijat and H Moustabchir, JOURNAL OF MOLECULAR LIQUIDS, 350, 118221 (2022). (DOI: 10.1016/j.molliq.2021.118221) (abstract)
Molecular dynamics simulation to explore the impact of wax crystal on the formation of methane hydrate, Z Li and B Liu and YH Gong and GJ Chen and TD Li, JOURNAL OF MOLECULAR LIQUIDS, 350, 118229 (2022). (DOI: 10.1016/j.molliq.2021.118229) (abstract)
Theoretical estimation of temperature-dependent radiation properties of molten solar salt using molecular dynamics and first principles, ZH Ruan and P Gao and Y Yuan and HP Tan, ENERGY, 246, 123379 (2022). (DOI: 10.1016/j.energy.2022.123379) (abstract)
SISSO-assisted prediction and design of mechanical properties of porous graphene with a uniform nanopore array, AR Wei and H Ye and ZL Guo and J Xiong, NANOSCALE ADVANCES, 4, 1455-1463 (2022). (DOI: 10.1039/d1na00457c) (abstract)
Tuning thermal conductivity of surface-initiated polymer brushes, WH Sha and HZ Wang and FL Guo, JOURNAL OF MATERIALS SCIENCE, 57, 5346-5357 (2022). (DOI: 10.1007/s10853-022-06945-y) (abstract)
Study Mullins effect of polyurethane reinforcement with halloysite nanotube by molecular dynamics simulation, MH Pebdani, JOURNAL OF ELASTOMERS AND PLASTICS, 54, 659-675 (2022). (DOI: 10.1177/00952443211060407) (abstract)
Co-Doping Strategies to Improve the Electrochemical Properties of LixMn2O4 Cathodes for Li-Ion Batteries, R Tyagi and A Lanjan and S Srinivasan, CHEMELECTROCHEM, 9, e202101626 (2022). (DOI: 10.1002/celc.202101626) (abstract)
Extraction of Thermal Properties of Organic Ablative Materials Using Molecular Dynamics Simulations, AS Bhesania and KK Kammara and R Kumar and VK Arghode, JOURNAL OF THERMOPHYSICS AND HEAT TRANSFER, 36, 824-835 (2022). (DOI: 10.2514/1.T6463) (abstract)
Hugoniot elastic limit of single-crystal tantalum at normal and elevated temperatures subjected to extreme strain rates, A Singla and A Ray, PHYSICAL REVIEW B, 105, 064102 (2022). (DOI: 10.1103/PhysRevB.105.064102) (abstract)
Mechanical properties and damage analysis of S-glass: A reactive molecular dynamics study, J Yeon and SC Chowdhury and JW Gillespie, COMPOSITES PART B-ENGINEERING, 234, 109706 (2022). (DOI: 10.1016/j.compositesb.2022.109706) (abstract)
Kinetics and nucleation dynamics in ion-seeded atomic clusters, MG Rozman and M Bredice and J Smucker and HR Sadeghpour and D Vrinceanu and R Cote and V Kharchenko, PHYSICAL REVIEW A, 105, 022807 (2022). (DOI: 10.1103/PhysRevA.105.022807) (abstract)
Surface tension and super-stoichiometric surface enrichment in two- component biomolecular condensates, AGT Pyo and YJ Zhang and NS Wingreen, ISCIENCE, 25, 103852 (2022). (DOI: 10.1016/j.isci.2022.103852) (abstract)
Molecular investigation on CO2-CH4 displacement and kerogen deformation in enhanced shale gas recovery, J Wu and PY Huang and F Maggi and LM Shen, FUEL, 315, 123208 (2022). (DOI: 10.1016/j.fuel.2022.123208) (abstract)
Large-scale simulation of graphene and structural superlubricity with improved smoothed molecular dynamics method, S Wang and LY Zhao and Y Liu, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 392, 114644 (2022). (DOI: 10.1016/j.cma.2022.114644) (abstract)
Thermal energy evolution and mechanical deformation of monocrystalline yttria-stabilized zirconia nanoparticles in aerosol deposition processes, GY Song and H Yang and C Hogan, APPLIED SURFACE SCIENCE, 585, 152603 (2022). (DOI: 10.1016/j.apsusc.2022.152603) (abstract)
A simple predictor of interface orientation of fluids of disk-like anisotropic particles and its implications for organic semiconductors, BJ Boehm and DM Huang, SOFT MATTER, 18, 1843-1857 (2022). (DOI: 10.1039/d2sm00026a) (abstract)
In Situ TEM Observation and MD Simulation of Frank Partial Dislocation Climbing in Al-Cu Alloy, J Chen and K Yoshida and T Suzudo and Y Shimada and K Inoue and TJ Konno and Y Nagai, MATERIALS TRANSACTIONS, 63, 468-474 (2022). (DOI: 10.2320/matertrans.MT-M2021233) (abstract)
Atomic-level investigation on the oxidation efficiency and corrosion resistance of lithium enhanced by the addition of two dimensional materials, MH Rahman and EH Chowdhury and S Hong, RSC ADVANCES, 12, 5458-5465 (2022). (DOI: 10.1039/d1ra07659k) (abstract)
Atomic mechanism of near threshold fatigue crack growth in vacuum, MJ Zhao and WJ Gu and DH Warner, NATURE COMMUNICATIONS, 13, 812 (2022). (DOI: 10.1038/s41467-022-28481-8) (abstract)
Dissolving salt is not equivalent to applying a pressure on water, CY Zhang and SW Yue and AZ Panagiotopoulos and ML Klein and XF Wu, NATURE COMMUNICATIONS, 13, 822 (2022). (DOI: 10.1038/s41467-022-28538-8) (abstract)
EDL structure of ionic liquid-MXene-based supercapacitor and hydrogen bond role on the interface: a molecular dynamics simulation investigation, ZY Wang and JW Chen and Y Li and K Dong and YH Yu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 5903-5913 (2022). (DOI: 10.1039/d1cp05355h) (abstract)
Thermal Friction Enhancement in Zwitterionic Monolayers, MM Gianetti and R Guerra and A Vanossi and M Urbakh and N Manini, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 2797-2805 (2022). (DOI: 10.1021/acs.jpcc.1c09542) (abstract)
Deformation mechanisms of TRIP-TWIP medium-entropy alloys via molecular dynamics simulations, ZM Pan and Y Fu and Y Wei and XB Yan and H Luo and XG Li, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 219, 107098 (2022). (DOI: 10.1016/j.ijmecsci.2022.107098) (abstract)
Structural and dynamic analyses of CH4-C2H6-CO2 hydrates using thermodynamic modeling and molecular dynamic simulation, RY Zheng and ZX Wang and XL Li and ZQ Fan and S Negahban, JOURNAL OF CHEMICAL THERMODYNAMICS, 169, 106749 (2022). (DOI: 10.1016/j.jct.2022.106749) (abstract)
Energy and power performances of binary mixtures of ionic liquids in planar and porous electrodes by molecular dynamics simulations, PHL Ferreira and AM Sampaio and LJA Siqueira, ELECTROCHIMICA ACTA, 410, 139982 (2022). (DOI: 10.1016/j.electacta.2022.139982) (abstract)
Tuning electrolyte solvation structures to enable stable aqueous Al/MnO2 battery, Y Xu and JL Ma and TL Jiang and HH Ding and WP Wang and MM Wang and XH Zheng and JF Sun and Y Yuan and MY Chuai and N Chen and ZY Li and HL Hu and W Chen, ENERGY STORAGE MATERIALS, 47, 113-121 (2022). (DOI: 10.1016/j.ensm.2022.01.060) (abstract)
Continuous Stiffness Measurements and Nanoindentation Studies of bcc Mo: An Atomistic Approach, A Ullah and QY Wang and YS Song and MM Azeem and M Ado and M Sohail, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 75, 1555-1561 (2022). (DOI: 10.1007/s12666-022-02524-6) (abstract)
Producing light, strong foam glass under a low sintering temperature with insights from molecular simulations, CX Zhai and J Zhang and Y Zhong and X Tao and MC Wang and YM Zhu and JJ Yeo, JOURNAL OF NON- CRYSTALLINE SOLIDS, 582, 121447 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121447) (abstract)
Phonon Thermal Transport in Silicene/Graphene Heterobilayer Nanostructures: Effect of Interlayer Interactions, JS Zhou and HP Li and HK Tang and L Shao and K Han and XP Shen, ACS OMEGA, 7 (2022). (DOI: 10.1021/acsomega.1c05932) (abstract)
Experimental and molecular dynamics examination of the interface interaction between magnesium oxide and magnetite in a high temperature oxidation environment, YZ Wang and JL Zhang and HQ Jiang and CY Xu and ZJ Liu and RS Xu and ZH Chen, MATERIALS & DESIGN, 215, 110434 (2022). (DOI: 10.1016/j.matdes.2022.110434) (abstract)
Defect formation and bending properties in graphite under He atom implantation investigated by molecular dynamics method, XH Long and W Setyawan and KP Tai and Y Liu and MS Yu and ZQ Wang and N Gao and XL Wang, CARBON, 191, 350-361 (2022). (DOI: 10.1016/j.carbon.2022.01.059) (abstract)
Finite temperature mechanics of multilayer 2D materials, Y Chen and WG Ouyang and K Zhou and HS Qin and YL Liu, EXTREME MECHANICS LETTERS, 52, 101612 (2022). (DOI: 10.1016/j.eml.2022.101612) (abstract)
Role of layer thickness and dislocation distribution in confined layer slip in nanolaminated Nb, WR Jian and SZ Xu and YQ Su and IJ Beyerlein, INTERNATIONAL JOURNAL OF PLASTICITY, 152, 103239 (2022). (DOI: 10.1016/j.ijplas.2022.103239) (abstract)
Nanostructuring of CVD graphene by high-energy heavy ions, IV Antonova and NA Nebogatikova and SV Erohin and VA Prenas and DV Smovzh and EA Suprun and VA Volodin and A Olejniczak and PB Sorokin, DIAMOND AND RELATED MATERIALS, 123, 108880 (2022). (DOI: 10.1016/j.diamond.2022.108880) (abstract)
Nano-grinding process of single-crystal silicon using molecular dynamics simulation: Nano-grinding parameters effect, PY Zhao and B Zhao and JS Pan and JW Wu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 143, 106531 (2022). (DOI: 10.1016/j.mssp.2022.106531) (abstract)
Revealing the effects of terminal groups of MXene on the water desalination performance, XY Ma and XH Zhu and CX Huang and J Fan, JOURNAL OF MEMBRANE SCIENCE, 647, 120334 (2022). (DOI: 10.1016/j.memsci.2022.120334) (abstract)
Vinyl-Addition Fluoroalkoxysilyl-Substituted Polynorbornene Membranes for CO2/CH4 Separation, XY Wang and TJ Wilson and CR Maroon and JA Laub and SE Rheingold and KD Vogiatzis and BK Long, ACS APPLIED POLYMER MATERIALS (2022). (DOI: 10.1021/acsapm.1c01833) (abstract)
Efficient compressed database of equilibrated configurations of ring- linear polymer blends for MD simulations, K Hagita and T Murashima and M Ogino and M Omiya and K Ono and T Deguchi and H Jinnai and T Kawakatsu, SCIENTIFIC DATA, 9, 40 (2022). (DOI: 10.1038/s41597-022-01138-3) (abstract)
Effect of graphene wrinkle degree on the interfacial behavior between iron and graphene: Atomic simulation, W Liang and CH Jiang and KJ Li and JL Zhang and ZS Bi, JOURNAL OF MOLECULAR LIQUIDS, 351, 118598 (2022). (DOI: 10.1016/j.molliq.2022.118598) (abstract)
Molecular Dynamics Simulation on Friction Properties of Textured Surfaces in Nanoscale Rolling Contacts, RT Tong and X Zhang and T Zhang and JT Du and G Liu, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 31, 5736-5746 (2022). (DOI: 10.1007/s11665-022-06624-8) (abstract)
Accelerating the prediction of large carbon clusters via structure search: Evaluation of machine-learning and classical potentials, B Karasulu and JM Leyssale and P Rowe and C Weber and C de Tomas, CARBON, 191, 255-266 (2022). (DOI: 10.1016/j.carbon.2022.01.031) (abstract)
Active Topological Glass Confined within a Spherical Cavity, I Chubak and SM Pachong and K Kremer and CN Likos and J Smrek, MACROMOLECULES, 55, 956-964 (2022). (DOI: 10.1021/acs.macromol.1c02471) (abstract)
Solid Lubricants of Combined Graphene and Iron Nanoparticles for Study of Friction and Stability, LV Sang and N Sugimura and K Khajeh and H Washizu, LANGMUIR, 38, 1860-1868 (2022). (DOI: 10.1021/acs.langmuir.1c03075) (abstract)
Ligand Interactions and Nanoparticle Shapes Guide the Pathways toward Interfacial Self-Assembly, U Gupta and FA Escobedo, LANGMUIR, 38, 1738-1747 (2022). (DOI: 10.1021/acs.langmuir.1c02804) (abstract)
Vacancy-Induced Thermal Transport and Tensile Mechanical Behavior of BeO, ASMJ Islam and MS Islam and NZ Mim and MS Akbar and MS Hasan and MR Islam and C Stampfl and J Park, ACS OMEGA, 7 (2022). (DOI: 10.1021/acsomega.1c06491) (abstract)
Atomistic analysis of 3D fracture fingerprints of mono- and bi- crystalline diamond and gold nanostructures, F Molaei and AH Mashhadzadeh and C Spitas and MR Saeb, ENGINEERING FRACTURE MECHANICS, 263, 108291 (2022). (DOI: 10.1016/j.engfracmech.2022.108291) (abstract)
Atomistic simulations of improved thermal stability and strength of nanocrystalline copper films by alloying with Zr, CD Wu and HX Li, THIN SOLID FILMS, 746, 139123 (2022). (DOI: 10.1016/j.tsf.2022.139123) (abstract)
A molecular dynamics study on the cyclic plastic deformation mechanism of Al-Mg alloys, H Xue and TL Cui and HS Guo and RH Chu and CX Zhang and JT Luo, JOURNAL OF APPLIED PHYSICS, 131, 055105 (2022). (DOI: 10.1063/5.0079928) (abstract)
Molecular dynamics simulation of the shock response of materials: A tutorial, P Wen and G Tao and DE Spearot and SR Phillpot, JOURNAL OF APPLIED PHYSICS, 131, 051101 (2022). (DOI: 10.1063/5.0076266) (abstract)
Quantifying the solid-fluid interfacial tensions depending on the substrate curvature: Young's equation holds for wetting around nanoscale cylinder, K Watanabe and H Kusudo and C Bistafa and T Omori and Y Yamaguchi, JOURNAL OF CHEMICAL PHYSICS, 156, 054701 (2022). (DOI: 10.1063/5.0079816) (abstract)
Amorphous silica glass nano-grooving behavior investigated using molecular dynamics method, YC Lin and CY Wu, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART B-JOURNAL OF ENGINEERING MANUFACTURE, 236, 1443-1452 (2022). (DOI: 10.1177/09544054221078094) (abstract)
Molecular simulation of linear octacosane via a CG10 coarse grain scheme, L Dai and S Chakraborty and G Wu and J Ye and YH Lau and H Ramanarayan and DT Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 5351-5359 (2022). (DOI: 10.1039/d1cp05143a) (abstract)
Effect of nanopores on plasticity and their collapse mechanism in magnesium single crystal under shock loading, ZY Jian and YC Chen and SF Xiao and ZN Yan and XF Li and K Wang and HQ Deng and WY Hu, JOURNAL OF APPLIED PHYSICS, 131, 055903 (2022). (DOI: 10.1063/5.0077966) (abstract)
Size effect and transient phonon transport mechanism in approach-to- equilibrium molecular dynamics simulations, YF Sheng and Y Hu and ZY Fan and H Bao, PHYSICAL REVIEW B, 105, 075301 (2022). (DOI: 10.1103/PhysRevB.105.075301) (abstract)
A Nanoscale Design Approach for Enhancing the Li-Ion Conductivity of the Li10GeP2S12 Solid Electrolyte, JA Dawson and MS Islam, ACS MATERIALS LETTERS, 4, 424-431 (2022). (DOI: 10.1021/acsmaterialslett.1c00766) (abstract)
How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of homogeneous crystal nucleation, S Hussain and A Haji-Akbari, JOURNAL OF CHEMICAL PHYSICS, 156, 054503 (2022). (DOI: 10.1063/5.0079702) (abstract)
Displacement dynamics of trapped oil in rough channels driven by nanofluids, YH Chang and SB Xiao and R Ma and X Wang and ZL Zhang and JY He, FUEL, 314, 122760 (2022). (DOI: 10.1016/j.fuel.2021.122760) (abstract)
Line-length-dependent dislocation glide in refractory multi-principal element alloys, SZ Xu and WR Jian and YQ Su and IJ Beyerlein, APPLIED PHYSICS LETTERS, 120, 061901 (2022). (DOI: 10.1063/5.0080849) (abstract)
Unravelling the lamellar size-dependent fracture behavior of fully lamellar intermetallic gamma-TiAl, A Neogi and R Janisch, ACTA MATERIALIA, 227, 117698 (2022). (DOI: 10.1016/j.actamat.2022.117698) (abstract)
Primary radiation damages in Li2TiO3 and Li4SiO4: a comparison study using molecular dynamics simulation, DR Sahoo and P Chaudhuri and N Swaminathan, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 177, 307-326 (2022). (DOI: 10.1080/10420150.2022.2027423) (abstract)
The influence of Pb content on the interfacial free energy of solid Sn in eutectic Pb-Sn liquid mixtures using molecular dynamics simulations, SA Etesami and M Laradji and E Asadi, MOLECULAR SIMULATION, 48, 568-573 (2022). (DOI: 10.1080/08927022.2022.2032693) (abstract)
Molecular dynamics study of effects of point defects on thermal conductivity in cubic silicon carbide, F Wang and Y Zhou and SX Gao and ZG Duan and ZP Sun and J Wang and Y Zou and BQ Fu, ACTA PHYSICA SINICA, 71, 036501 (2022). (DOI: 10.7498/aps.71.20211434) (abstract)
Molecular dynamics study of thermal conductivity of carbon nanotubes and silicon carbide nanotubes, CL Qin and XY Luo and Q Xie and QD Wu, ACTA PHYSICA SINICA, 71, 030202 (2022). (DOI: 10.7498/aps.71.20210969) (abstract)
Phase transitions of palladium under dynamic shock compression, ZT Liu and B Chen and WD Ling and NY Bao and DD Kang and JY Dai, ACTA PHYSICA SINICA, 71, 037102 (2022). (DOI: 10.7498/aps.71.20211511) (abstract)
Mechanism analysis of double-layer nanoscale thermal cloak by silicon film, J Zhang and HC Zhang and WB Sun and Q Wang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 634, 128022 (2022). (DOI: 10.1016/j.colsurfa.2021.128022) (abstract)
Effects of alloying concentration on the aqueous corrosion and passivation of aluminum-manganese-molybdenum concentrated alloys, J Chen and JW Xiao and CY Hung and WB Wang and J Zhao and FM Michel and C Deng and WJ Cai, CORROSION SCIENCE, 198, 110137 (2022). (DOI: 10.1016/j.corsci.2022.110137) (abstract)
Thermal conduction mechanism of ferroelastic Zr-Y-Yb-Ta-Nb-O high- entropy oxides with glass-like thermal conductivity, Y Yao and GL Ren and YL Yu and JW Che and T Liang and L Li and YG Liu and F Yang and XF Zhao, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 4360-4374 (2022). (DOI: 10.1111/jace.18374) (abstract)
Application of Grain Boundary Segregation Prediction Using a Nano- Polycrystalline Grain Boundary Model to Transition Metal Solute Elements: Prediction of Grain Boundary Segregation of Mn and Cr in bcc- Fe Polycrystals, K Ito and Y Tanaka and H Sawada, MATERIALS TRANSACTIONS, 63, 269-277 (2022). (DOI: 10.2320/matertrans.MT-M2021205) (abstract)
On the mechanical properties and fracture patterns of the nonbenzenoid carbon allotrope (biphenylene network): a reactive molecular dynamics study, ML Pereira and WF da Cunha and RT de Sousa and GDA Nze and DS Galvao and LA Ribeiro, NANOSCALE, 14, 3200-3211 (2022). (DOI: 10.1039/d1nr07959j) (abstract)
Computational study of nanoscale mechanical properties of Fe-Cr-Ni alloy, AK Mahata and MB Kivy, MOLECULAR SIMULATION, 48, 551-567 (2022). (DOI: 10.1080/08927022.2022.2032692) (abstract)
Influence of ionic strength and surfactant concentration on the alkane contaminant desorption in solution: A molecular dynamics simulation, RQ Shen and QS Bai and YH Li and YB Guo and P Zhang, JOURNAL OF MOLECULAR LIQUIDS, 349, 118154 (2022). (DOI: 10.1016/j.molliq.2021.118154) (abstract)
CO2 separation of membranes consisting of Mxene/ILs with X: A perspective from molecular dynamics simulation, TM Fang and XS Meng and GH Zhou and K Jiang and XM Liu, JOURNAL OF MOLECULAR LIQUIDS, 349, 118099 (2022). (DOI: 10.1016/j.molliq.2021.118099) (abstract)
Mechanisms for thermal conduction in molten salt-based nanofluid, L Cui and QS Yu and GS Wei and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 188, 122648 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2022.122648) (abstract)
Deep machine learning potentials for multicomponent metallic melts: Development, predictability and compositional transferability, RE Ryltsev and NM Chtchelkatchev, JOURNAL OF MOLECULAR LIQUIDS, 349, 118181 (2022). (DOI: 10.1016/j.molliq.2021.118181) (abstract)
The Molecular Dynamics study of atomic structure behavior of LL-37 peptide as the antimicrobial agent, derived from the human cathelicidin, inside a nano domain filled by the aqueous environment, XL Liu and AR Othman and NH Abu-Hamdeh and AM Abusorrah and A Karimipour and ZX Li and F Ghaemi and D Baleanu, JOURNAL OF MOLECULAR LIQUIDS, 349, 118187 (2022). (DOI: 10.1016/j.molliq.2021.118187) (abstract)
Non-equilibrium molecular dynamics simulation to evaluate the effect of confinement on fluid flow in silica nanopores, P Asai and JQ Jin and M Deo and JD Miller and D Butt, FUEL, 317, 123373 (2022). (DOI: 10.1016/j.fuel.2022.123373) (abstract)
Potential and design of imine-linked two-dimensional covalent organic framework membranes for Ethane/Methane separation, HB Wang and DY Wang and Y Liu and ZK Wang and CL Li and SQ Sun and Q Lyu and SQ Hu, APPLIED SURFACE SCIENCE, 585, 152601 (2022). (DOI: 10.1016/j.apsusc.2022.152601) (abstract)
Grain-boundary fracture mechanisms in Li7La3Zr2O12 (LLZO) solid electrolytes: When phase transformation acts as a temperature-dependent toughening mechanism, S Monismith and JM Qu and R Dingreville, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 160, 104791 (2022). (DOI: 10.1016/j.jmps.2022.104791) (abstract)
Structures and energetics of multiple helium atoms in a tungsten monovacancy, C Song and J Hou and XS Kong and L Chen and SK Wang and C Liu, JOURNAL OF NUCLEAR MATERIALS, 561, 153577 (2022). (DOI: 10.1016/j.jnucmat.2022.153577) (abstract)
Recognition in Chiral Ionic Liquids: The Achiral Cation Makes the Difference!, J Blasius and P Zaby and O Holloczki and B Kirchner, JOURNAL OF ORGANIC CHEMISTRY, 87, 1867-1873 (2022). (DOI: 10.1021/acs.joc.1c00939) (abstract)
Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron, S Nikolov and J Tranchida and K Ramakrishna and M Lokamani and A Cangi and MA Wood, JOURNAL OF MATERIALS SCIENCE, 57, 10535-10548 (2022). (DOI: 10.1007/s10853-021-06865-3) (abstract)
Molecular Dynamics Study on the Condensation of PAH Molecules on Quasi Soot Surfaces, YX Zhou and QZ Chu and DY Hou and DP Chen and XQ You, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 630-639 (2022). (DOI: 10.1021/acs.jpca.1c09366) (abstract)
Role of mechanical deformation in the thermal transport of sl-type methane hydrate, K Xu and YW Lin and Q Shi and T Li and ZS Zhang and JY Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 5479-5488 (2022). (DOI: 10.1039/d1cp04189d) (abstract)
Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid-vapor interface, R Dupuy and J Filser and C Richter and R Seidel and F Trinter and T Buttersack and C Nicolas and J Bozek and U Hergenhahn and H Oberhofer and B Winter and K Reuter and H Bluhm, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 4796-4808 (2022). (DOI: 10.1039/d1cp05621b) (abstract)
Regulating structure and flow of ionic liquid confined in nanochannel using water and electric field, XY Liu and XT Zong and S Xue and MG He, JOURNAL OF MOLECULAR LIQUIDS, 351, 118612 (2022). (DOI: 10.1016/j.molliq.2022.118612) (abstract)
Phase transformation in the subsurface of case carbonitrided bearing steels under rolling contact fatigue, GH Jiang and SX Li and JB Pu and F Yu, TRIBOLOGY INTERNATIONAL, 169, 107468 (2022). (DOI: 10.1016/j.triboint.2022.107468) (abstract)
Virtual Screening of Nanoporous Materials for Noble Gas Separation, JQ Wang and MS Zhou and DN Lu and WY Fei and JZ Wu, ACS APPLIED NANO MATERIALS, 5, 3701-3711 (2022). (DOI: 10.1021/acsanm.1c03907) (abstract)
Is It Possible to Follow the Structural Evolution of Water in "No-Man's Land" Using a Pulsed-Heating Procedure?, ID Ribeiro and M de Koning and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 1085-1089 (2022). (DOI: 10.1021/acs.jpclett.1c04106) (abstract)
Polarized phonons carry angular momentum in ultrafast demagnetization, SR Tauchert and M Volkov and D Ehberger and D Kazenwadel and M Evers and H Lange and A Donges and A Book and W Kreuzpaintner and U Nowak and P Baum, NATURE, 602, 73-77 (2022). (DOI: 10.1038/s41586-021-04306-4) (abstract)
High-temperature wear mechanism of diamond at the nanoscale: A reactive molecular dynamics study, Q Lin and SL Chen and Z Ji and ZW Huang and ZA Zhang and B Shen, APPLIED SURFACE SCIENCE, 585, 152614 (2022). (DOI: 10.1016/j.apsusc.2022.152614) (abstract)
Role of physicochemical characteristics of poly(N,N-diethylacrylamide) on the polymer thermal responsivity and interfacial properties in aqueous solution: All-atom simulation study, S Rasouli and SM Hashemianzadeh and MR Moghbeli, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 112, 108140 (2022). (DOI: 10.1016/j.jmgm.2022.108140) (abstract)
Maximizing the degree of rejuvenation in metallic glasses, X Yuan and D Sopu and F Spieckermann and KK Song and SV Ketov and KG Prashanth and J Eckert, SCRIPTA MATERIALIA, 212, 114575 (2022). (DOI: 10.1016/j.scriptamat.2022.114575) (abstract)
Occurrence of the R-phase with increased stability induced by low temperature precipitate-free aging in a Ni50.9Ti49.1 alloy, XY Huo and P Chen and S Lahkar and MJ Jin and XC Han and YW Song and XD Wang, ACTA MATERIALIA, 227, 117688 (2022). (DOI: 10.1016/j.actamat.2022.117688) (abstract)
Impact of ion beam irradiation on two-dimensional MoS2: a molecular dynamics simulation study, X Wu and XB Zhu and B Lei, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 055402 (2022). (DOI: 10.1088/1361-648X/ac31f9) (abstract)
Sheared granular matter and the empirical relations of seismicity, NH Sultan and K Karimi and J Davidsen, PHYSICAL REVIEW E, 105, 024901 (2022). (DOI: 10.1103/PhysRevE.105.024901) (abstract)
Surface Protolysis and Its Kinetics Impact the Electrical Double Layer, MF Dopke and FW van der Meij and B Coasne and R Hartkamp, PHYSICAL REVIEW LETTERS, 128, 056001 (2022). (DOI: 10.1103/PhysRevLett.128.056001) (abstract)
Evolution of Dislocation Loops in 30 keV He+-Irradiated W-0.5% ZrC Alloys: In Situ TEM Observations and Molecular Dynamics Simulations, XY Liu and Z Chen and H Wang and YP Li and ZM Xie and X Liu and G Ran, ACS APPLIED ENERGY MATERIALS, 5, 2442-2451 (2022). (DOI: 10.1021/acsaem.1c03915) (abstract)
Highly CO-Selective Mixed-Matrix membranes incorporated with Ag Nanoparticle-Impregnated MIL-101 Metal-Organic frameworks, M Kang and KC Kim and SB Min and HJ Min and SY Lee and BR Park and JH Kim and JH Kim, CHEMICAL ENGINEERING JOURNAL, 435, 134803 (2022). (DOI: 10.1016/j.cej.2022.134803) (abstract)
Revisting Lennard Jones, Morse, and N-M potentials for metals, DW Jacobson and GB Thompson, COMPUTATIONAL MATERIALS SCIENCE, 205, 111206 (2022). (DOI: 10.1016/j.commatsci.2022.111206) (abstract)
Optimization of Reactive Force Field Simulation: Refactor, Parallelization, and Vectorization for Interactions, P Gao and XH Duan and B Schmidt and WS Zhang and L Gan and HH Fu and W Xue and WG Liu and GW Yang, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 33, 359-373 (2022). (DOI: 10.1109/TPDS.2021.3091408) (abstract)
Exploiting DEM to Link Thermal Conduction and Elastic Stiffness in Granular Materials, T Morimoto and C O'Sullivan and DMG Taborda, JOURNAL OF ENGINEERING MECHANICS, 148, 04021139 (2022). (DOI: 10.1061/(ASCE)EM.1943-7889.0002054) (abstract)
Engineering the shape memory parameters of graphene/polymer nanocomposites through atomistic simulations: On the effect of nanofiller surface treatment, M Amini and K Hasheminejad and A Montazeri, SMART MATERIALS AND STRUCTURES, 31, 025010 (2022). (DOI: 10.1088/1361-665X/ac4194) (abstract)
Analysis of hypervelocity impacts: the tungsten case, A Fraile and P Dwivedi and G Bonny and T Polcar, NUCLEAR FUSION, 62, 026034 (2022). (DOI: 10.1088/1741-4326/ac42f6) (abstract)
Current-voltage characteristics of silicon based solar cells in the presence of cracks: MD simulations, SDVSSV Siruvuri and PR Budarapu and M Paggi, SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 37, 025011 (2022). (DOI: 10.1088/1361-6641/ac3374) (abstract)
Benchmark Analysis of Ductile Fracture Simulation for Circumferentially Cracked Pipes Subjected to Bending, T Kumagai and Y Miura and N Miura and S Marie and R Almahdi and A Mano and YS Li and J Katsuyama and Y Wada and JH Hwang and YJ Kim and T Nagashima and NS Huh and A Takahashi, JOURNAL OF PRESSURE VESSEL TECHNOLOGY-TRANSACTIONS OF THE ASME, 144, 011509 (2022). (DOI: 10.1115/1.4052852) (abstract)
Unusual thermal properties of graphene origami crease: A molecular dynamics study, N Wei and Y Chen and K Cai and YY Zhang and QX Pei and JC Zheng and YW Mai and JH Zhao, GREEN ENERGY & ENVIRONMENT, 7, 86-94 (2022). (DOI: 10.1016/j.gee.2020.07.026) (abstract)
Intruders cooperatively interact with a wall into granular matter, M Espinosa and V Diaz-Melian and A Serrano-Munoz and E Altshuler, GRANULAR MATTER, 24, 39 (2022). (DOI: 10.1007/s10035-021-01200-8) (abstract)
Simulation Study on the Defect Generation, Accumulation Mechanism and Mechanical Response of GaAs Nanowires under Heavy-Ion Irradiation, TX Jia and ZJ Wang and MH Tang and YY Xue and G Huang and X Nie and SK Lai and WY Ma and BP He and SL Gou, NANOMATERIALS, 12 (2022). (DOI: 10.3390/nano12040611) (abstract)
Nanoscale Thermal Cloaking in Silicon Film: A Molecular Dynamic Study, J Zhang and HC Zhang and WB Sun and Q Wang and D Zhang, MATERIALS, 15 (2022). (DOI: 10.3390/ma15030935) (abstract)
Structural analyses of amorphous calcium carbonate before and after removing strontium ions from an aqueous solution, Y Shuseki and S Kohara and K Ohara and T Ohkubo and K Takei and MG Tucker and AI Kolesnikov and MT Mcdonnell and RL Sacci and JC Neuefeind and K Takeuchi, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 130, 225-231 (2022). (DOI: 10.2109/jcersj2.21155) (abstract)
The impact of misorientation on the grain boundary energy in bi-crystal copper: an atomistic simulation study, K Wang and WG Zhang and JQ Xu and WJ Dan, JOURNAL OF MOLECULAR MODELING, 28, 47 (2022). (DOI: 10.1007/s00894-022-05037-7) (abstract)
Capturing the effects of particle heterogeneity on adsorption in a fixed bed, ZA Pollard and A Cannon and EM Ryan and JL Goldfarb, AICHE JOURNAL, 68, e17618 (2022). (DOI: 10.1002/aic.17618) (abstract)
Colossal and reversible barocaloric effect in liquid-solid-transition materials n-alkanes, JC Lin and P Tong and K Zhang and K Tao and WJ Lu and XL Wang and XK Zhang and WH Song and YP Sun, NATURE COMMUNICATIONS, 13, 596 (2022). (DOI: 10.1038/s41467-022-28229-4) (abstract)
Peripheral Collisions of Ice-covered Silica Dust Grains, ML Nietiadi and Y Rosandi and EM Bringa and HM Urbassek, ASTROPHYSICAL JOURNAL, 925, 173 (2022). (DOI: 10.3847/1538-4357/ac403d) (abstract)
Effect of Temperature on Migration Behavior of < 111 > Symmetric Tilt Grain Boundaries in Pure Aluminum Based on Molecular Dynamics Simulations, HY Li and SY Li, ACTA METALLURGICA SINICA, 58, 250-256 (2022). (DOI: 10.11900/0412.1961.2020.00527) (abstract)
Self-sputtering of the Lennard-Jones crystal, NA Mauchamp and K Ikuse and M Isobe and S Hamaguchi, PHYSICS OF PLASMAS, 29, 023507 (2022). (DOI: 10.1063/5.0077762) (abstract)
Influence of Tool Shape on Surface Quality of Monocrystalline Nickel Nanofabrication, J Ren and HB Yue and GX Liang and M Lv, MOLECULES, 27, 603 (2022). (DOI: 10.3390/molecules27030603) (abstract)
Rejuvenation in Deep Thermal Cycling of a Generic Model Glass: A Study of Per-Particle Energy Distribution, M Bruns and F Varnik, MATERIALS, 15, 829 (2022). (DOI: 10.3390/ma15030829) (abstract)
Effect of charge inversion on nanoconfined flow of multivalent ionic solutions, A Rojano and A Cordoba and JH Walther and HA Zambrano, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 4935-4943 (2022). (DOI: 10.1039/d1cp02102h) (abstract)
Thermal Conductance of Graphene-Titanium Interface: A Molecular Simulation, BX Ou and JX Yan and QS Wang and LX Lu, MOLECULES, 27, 905 (2022). (DOI: 10.3390/molecules27030905) (abstract)
Influence of orientation on crack propagation of aluminum by molecular dynamics, L Ma and YF Deng and Y Ren and WY Hu, EUROPEAN PHYSICAL JOURNAL B, 95, 25 (2022). (DOI: 10.1140/epjb/s10051-022-00285-1) (abstract)
DPD Modelling of the Self- and Co-Assembly of Polymers and Polyelectrolytes in Aqueous Media: Impact on Polymer Science, K Prochazka and Z Limpouchova and M Stepanek and K Sindelka and M Lisal, POLYMERS, 14, 404 (2022). (DOI: 10.3390/polym14030404) (abstract)
Wear Estimation of DLC Films Based on Energy-Dissipation Analysis: A Molecular Dynamics Study, ZY Yin and H Wu and GA Zhang and CZ Mu and LC Bai, MATERIALS, 15, 893 (2022). (DOI: 10.3390/ma15030893) (abstract)
Electrophoretic Deposition of Platinum Nanoparticles using Ethanol- Water Mixtures Significantly Reduces Neural Electrode Impedance, V Ramesh and B Giera and JJ Karnes and N Stratmann and V Schaufler and Y Li and C Rehbock and S Barcikowski, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, 022504 (2022). (DOI: 10.1149/1945-7111/ac51f8) (abstract)
Thermo-Electro-Mechanical Simulation of Electro-Active Composites, A Kanan and A Vasilev and C Breitkopf and M Kaliske, MATERIALS, 15, 783 (2022). (DOI: 10.3390/ma15030783) (abstract)
Molecular Dynamics of Solids at Constant Pressure and Stress Using Anisotropic Stochastic Cell Rescaling, V Del Tatto and P Raiteri and M Bernetti and G Bussi, APPLIED SCIENCES-BASEL, 12, 1139 (2022). (DOI: 10.3390/app12031139) (abstract)
Solid with infused reactive liquid (SWIRL): A novel liquid-based separation approach for effective CO2 capture, MS Yeganeh and A Jusufi and SP Deighton and MS Ide and M Siskin and A Jaishankar and C Maldarelli and P Bertolini and B Natarajan and JL Vreeland and MA King and AR Konicek, SCIENCE ADVANCES, 8, eabm0144 (2022). (DOI: 10.1126/sciadv.abm0144) (abstract)
The Impact of Foaming Effect on the Physical and Mechanical Properties of Foam Glasses with Molecular-Level Insights, CX Zhai and Y Yu and YM Zhu and J Zhang and Y Zhong and JJ Yeo and MC Wang, MOLECULES, 27, 876 (2022). (DOI: 10.3390/molecules27030876) (abstract)
Determination of thermal accommodation coefficients on CaSiO3 and SiO2 using molecular dynamics and experiments, D Bayer-Buhr and M Vimal and A Prakash and U Gross and T Fieback, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122219 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122219) (abstract)
Molecular dynamics study on vibration-mode matching in surfactant- mediated thermal transport at solid-liquid interfaces, H Matsubara and D Surblys and YH Bao and T Ohara, JOURNAL OF MOLECULAR LIQUIDS, 347, 118363 (2022). (DOI: 10.1016/j.molliq.2021.118363) (abstract)
Negative or Positive? Loading Area Dependent Correlation Between Friction and Normal Load in Structural Superlubricity, KH Wang and J Wang and M Ma, FRONTIERS IN CHEMISTRY, 9, 807630 (2022). (DOI: 10.3389/fchem.2021.807630) (abstract)
Effect of Vacancies on Dynamic Response and Spallation in Single- Crystal Magnesium by Molecular Dynamic Simulation, CY Jiang and ZY Jian and SF Xiao and XF Li and K Wang and HQ Deng and WY Hu, METALS, 12, 215 (2022). (DOI: 10.3390/met12020215) (abstract)
Thermal conductance control of non-bonded interaction between loaded halogen molecules and carbon nanotubes: A molecular dynamics study, HY Zou and YH Feng and L Qiu and XX Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122216 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122216) (abstract)
On Structural Rearrangements during the Vitrification of Molten Copper, MI Ojovan and DV Louzguine-Luzgin, MATERIALS, 15, 1313 (2022). (DOI: 10.3390/ma15041313) (abstract)
Taylor Impact Tests with Copper Cylinders: Experiments, Microstructural Analysis and 3D SPH Modeling with Dislocation Plasticity and MD-Informed Artificial Neural Network as Equation of State, ES Rodionov and VG Lupanov and NA Gracheva and PN Mayer and AE Mayer, METALS, 12, 264 (2022). (DOI: 10.3390/met12020264) (abstract)
Molecular Dynamics Simulation on the Deposition Characteristics between Pt Cluster and Ni Substrate in Cold Gas Dynamic Spraying, XQ Zhang and XJ Li and TZ Shi, COATINGS, 12, 142 (2022). (DOI: 10.3390/coatings12020142) (abstract)
Interfacial thermal conductance of graphene/MoS2 heterointerface, Y Liu and WH Wu and SX Yang and P Yang, SURFACES AND INTERFACES, 28, 101640 (2022). (DOI: 10.1016/j.surfin.2021.101640) (abstract)
History-Dependent Stress Relaxation of Liquids under High-Confinement: A Molecular Dynamics Study, HY Gao, LUBRICANTS, 10, 15 (2022). (DOI: 10.3390/lubricants10020015) (abstract)
Computational Indicator Approach for Assessment of Nanotoxicity of Two- Dimensional Nanomaterials, AA Tsukanov and B Turk and O Vasiljeva and SG Psakhie, NANOMATERIALS, 12, 650 (2022). (DOI: 10.3390/nano12040650) (abstract)
Colorimetric quantification of linking in thermoreversible nanocrystal gel assemblies, J Kang and SA Valenzuela and EY Lin and MN Dominguez and ZM Sherman and TM Truskett and EV Anslyn and DJ Milliron, SCIENCE ADVANCES, 8, eabm7364 (2022). (DOI: 10.1126/sciadv.abm7364) (abstract)
Theoretical Evaluation of Impact Characteristics of Wavy Graphene Sheets with Disclinations Formed by Origami and Kirigami, Y Tomioka and T Natsuki and JX Shi and XW Lei, NANOMATERIALS, 12, 436 (2022). (DOI: 10.3390/nano12030436) (abstract)
Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach, KMS Uddin and M Izadifar and N Ukrainczyk and E Koenders and B Middendorf, MATERIALS, 15, 1404 (2022). (DOI: 10.3390/ma15041404) (abstract)
Study on effect of nanoparticles on boiling phase transition by using molecular dynamics simulation, YJ Qin and J Zhao and ZL Tang and YB Wang, AIP ADVANCES, 12, 025214 (2022). (DOI: 10.1063/5.0082551) (abstract)
A Multiple Site Type Nucleation Model and Its Application to the Probabilistic Strength of Pd Nanowires, S Nisany and D Mordehai, METALS, 12, 280 (2022). (DOI: 10.3390/met12020280) (abstract)
Biodegradable Nanohybrid Materials as Candidates for Self-Sanitizing Filters Aimed at Protection from SARS-CoV-2 in Public Areas, AM Manakhov and ES Permyakova and NA Sitnikova and AR Tsygankova and AY Alekseev and MV Solomatina and VS Baidyshev and ZI Popov and L Blahova and M Elias and L Zajickova and AM Kovalskii and AN Sheveyko and PV Kiryukhantsev-Korneev and DV Shtansky and D Necas and AO Solovieva, MOLECULES, 27, 1333 (2022). (DOI: 10.3390/molecules27041333) (abstract)
Atomistic Simulation Study of the FCC and BCC Crystal-Melt Interface Stresses, WL Lu and HT Liang and XM Ma and ZF Yuan and X Zhang and Z Liang and Y Yang, SURFACES AND INTERFACES, 28, 101639 (2022). (DOI: 10.1016/j.surfin.2021.101639) (abstract)
Molecular Dynamics Study on the Influence of Amorphous Layer on Single Crystal Germanium Nano-cutting, YJ Guo and XJ Yang and SY Qin and Z Zhou, RARE METAL MATERIALS AND ENGINEERING, 51, 436-441 (2022). (abstract)
Mechanical Properties and Buckling of Kagome Graphene under Tension: A Molecular Dynamics Study, T Wavrunek and Q Peng and N Abu-Zahra, CRYSTALS, 12, 292 (2022). (DOI: 10.3390/cryst12020292) (abstract)
Molecular Dynamics of Atomic Layer Deposition: Sticking Coefficient Investigation, TJ Kunene and LK Tartibu and S Karimzadeh and PO Oviroh and K Ukoba and TC Jen, APPLIED SCIENCES-BASEL, 12, 2188 (2022). (DOI: 10.3390/app12042188) (abstract)
Structural and mechanical stability of clathrate hydrates encapsulating monoatomic guest species, K Xu and YW Lin and T Li and YQ Fu and ZS Zhang and JY Wua, JOURNAL OF MOLECULAR LIQUIDS, 347, 118391 (2022). (DOI: 10.1016/j.molliq.2021.118391) (abstract)
Interpretable artificial intelligence and exascale molecular dynamics simulations to reveal kinetics: Applications to Alzheimer's disease, W Martin and G Sheynkman and FC Lightstone and R Nussinov and FX Cheng, CURRENT OPINION IN STRUCTURAL BIOLOGY, 72, 103-113 (2022). (DOI: 10.1016/j.sbi.2021.09.001) (abstract)
Dynamics of Ultrafast Phase Transitions in (001) Si on the Shock-Wave Front, EI Mareev and FV Potemkin, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 2115 (2022). (DOI: 10.3390/ijms23042115) (abstract)
Molecular dynamics simulation of radiation defect evolution mechanism of NiFe-graphene nanocomposite, MJ Zong and FD Chen and XB Tang and GJ Ge and CY Li and YH Liu, APPLIED SURFACE SCIENCE, 584, 152503 (2022). (DOI: 10.1016/j.apsusc.2022.152503) (abstract)
Collective Effect of Transformation of a Hydrogen Bond Network at the Initial State of Growth of Methane Hydrate, VR Belosludov and KV Gets and RK Zhdanov and YY Bozhko and RV Belosludov and LJ Chen, JETP LETTERS, 115, 124-129 (2022). (DOI: 10.1134/S0021364022030031) (abstract)
Effect of atomistic fingerprints on thermomechanical properties of epoxy-diamine thermoset shape memory polymers, A Shafe and CD Wick and AJ Peters and XY Liu and GQ Li, POLYMER, 242, 124577 (2022). (DOI: 10.1016/j.polymer.2022.124577) (abstract)
Molecular dynamics approach to study the effects of MgCl2 salt atomic ratio on the phase transition phenomenon in the phase change materials, DZ Jiang and H Alrabaiah and MA Fagiry and ZX Li and A D'Orazio and SM Sajadi, JOURNAL OF ENERGY STORAGE, 46, 103860 (2022). (DOI: 10.1016/j.est.2021.103860) (abstract)
A ductile fracture criterion under warm-working conditions based on the multiscale model combining molecular dynamics with finite element methods, LQ Niu and Q Zhang and YS Ma and YJ Chen and B Han and K Huang, INTERNATIONAL JOURNAL OF PLASTICITY, 149, 103185 (2022). (DOI: 10.1016/j.ijplas.2021.103185) (abstract)
Methane scattering on porous kerogen surfaces and its impact on mesopore transport in shale, YC Chen and J Li and S Datta and SY Docherty and L Gibelli and MK Borg, FUEL, 316, 123259 (2022). (DOI: 10.1016/j.fuel.2022.123259) (abstract)
Strong phonon coupling induces low thermal conductivity of one- dimensional carbon boron nanotube, M An and HT Wang and YJ Yuan and DS Chen and WG Ma and SW Sharshir and ZH Zheng and YX Zhao and X Zhang, SURFACES AND INTERFACES, 28, 101690 (2022). (DOI: 10.1016/j.surfin.2021.101690) (abstract)
Role of excess atomic volume in crack growth in bcc iron, DS Kryzhevich and AVP Korchugano and K Zolnikov, RESULTS IN PHYSICS, 33, 105163 (2022). (DOI: 10.1016/j.rinp.2021.105163) (abstract)
Activation of non-basal < c, HS Jang and JK Lee and AJSF Tapia and NJ Kim and BJ Lee, JOURNAL OF MAGNESIUM AND ALLOYS, 10, 585-597 (2022). (DOI: 10.1016/j.jma.2021.03.007) (abstract)
Computational investigation on the surface cutting of gamma-TiAl alloy, JQ Jiang and ZW Dong and HW Ma and LH Sun, SOLID STATE COMMUNICATIONS, 342, 114618 (2022). (DOI: 10.1016/j.ssc.2021.114618) (abstract)
Extending defect models for Si processing: The role of energy barriers for defect transformation, entropy and coalescence mechanism, I Santos and A Caballo and M Aboy and LA Marques and P Lopez and L Pelaz, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 512, 54-59 (2022). (DOI: 10.1016/j.nimb.2021.12.002) (abstract)
Temperature effects on the point defects formation in 111 W by neutron induced collision cascade, FJ Dominguez-Gutierrez, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 512, 38-41 (2022). (DOI: 10.1016/j.nimb.2021.11.025) (abstract)
Defect interaction summary between edge dislocations and < 112 >-axis symmetric tilt grain boundaries in copper on activation barriers and critical stresses, L Li and LJ Liu and Y Shibutani, INTERNATIONAL JOURNAL OF PLASTICITY, 149, 103153 (2022). (DOI: 10.1016/j.ijplas.2021.103153) (abstract)
Atomistic interpretation of extra temperature and strain-rate sensitivity of heterogeneous dislocation nucleation in a multi- principal-element alloy, SC Dai and ZC Xie and YJ Wang, INTERNATIONAL JOURNAL OF PLASTICITY, 149, 103155 (2022). (DOI: 10.1016/j.ijplas.2021.103155) (abstract)
AutoMapper: A python tool for accelerating the polymer bonding workflow in LAMMPS, MA Bone and BJ Howlin and I Hamerton and T Macquart, COMPUTATIONAL MATERIALS SCIENCE, 205, 111204 (2022). (DOI: 10.1016/j.commatsci.2022.111204) (abstract)
Defect cluster configurations and mobilities in alpha-Zr: A comparison of the BMD19 and M07 interatomic potentials, JF March-Rico and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 559, 153441 (2022). (DOI: 10.1016/j.jnucmat.2021.153441) (abstract)
Interfacial plasticity mediated by lath boundaries in reduced- activation ferritic/martensitic steels, H Ghaffarian and YE Na and D Jang, JOURNAL OF NUCLEAR MATERIALS, 559, 153439 (2022). (DOI: 10.1016/j.jnucmat.2021.153439) (abstract)
Atomistic investigation on the conversion of plastic work to heat in high-rate shear deformation, QL Xiong and ZH Li and T Shimada and T Kitamura, INTERNATIONAL JOURNAL OF PLASTICITY, 149, 103158 (2022). (DOI: 10.1016/j.ijplas.2021.103158) (abstract)
Atomistic simulations of the local slip resistances in four refractory multi-principal element alloys, RA Romero and SZ Xu and WR Jian and IJ Beyerlein and CV Ramana, INTERNATIONAL JOURNAL OF PLASTICITY, 149, 103157 (2022). (DOI: 10.1016/j.ijplas.2021.103157) (abstract)
A temperature-dependent atomistic-informed phase-field model to study dendritic growth, S Kavousi and A Gates and L Jin and MA Zaeem, JOURNAL OF CRYSTAL GROWTH, 579, 126461 (2022). (DOI: 10.1016/j.jcrysgro.2021.126461) (abstract)
The influence of crack on the Si anode performance in Na- and Mg-ion batteries: An atomic multiscale study, CY Wang and C Zhang and QL Xue and CL Li and BL Wang and LJ Yang and ZL Yang, COMPUTATIONAL MATERIALS SCIENCE, 205, 111237 (2022). (DOI: 10.1016/j.commatsci.2022.111237) (abstract)
Effect of channel wettability on the single-file water transport in sub-nanometer channel, Q Che and S Yang and FH Wang, COMPUTATIONAL MATERIALS SCIENCE, 205, 111235 (2022). (DOI: 10.1016/j.commatsci.2022.111235) (abstract)
The Effect of Symmetrically Tilt Grain Boundary of Aluminum on Hydrogen Diffusion, YH Wang and HJ Wang and LX Li and JY Liu and P Zhao and ZQ Xu, METALS, 12, 345 (2022). (DOI: 10.3390/met12020345) (abstract)
Nonequilibrium Thermodynamics of Polymeric Liquids via Atomistic Simulation, BJ Edwards and MHN Sefiddashti and B Khomami, ENTROPY, 24, 175 (2022). (DOI: 10.3390/e24020175) (abstract)
Molecular dynamic simulations of cementitious systems using a newly developed force field suite ERICA FF, M Valavi and Z Casar and AK Mohamed and P Bowen and S Galmarini, CEMENT AND CONCRETE RESEARCH, 154, 106712 (2022). (DOI: 10.1016/j.cemconres.2022.106712) (abstract)
A molecular dynamic study of evaporation/supercritical-transition inter-relationship and multicomponents interaction for alkane/alcohol droplets, ZY Wang and WH Zhao and L Zhou and GQ Shu and HQ Wei, PHYSICS OF FLUIDS, 34, 022002 (2022). (DOI: 10.1063/5.0078471) (abstract)
Molecular beam scattering of a diatomic molecule from a solid surface in case of strong rotational non-equilibrium, N Andric and P Jenny, PHYSICS OF FLUIDS, 34, 027101 (2022). (DOI: 10.1063/5.0076308) (abstract)
Hybridly double-crosslinked carbon nanotube networks with combined strength and toughness via cooperative energy dissipation, JG Yu and CX Zhai and MC Wang and ZL Cai and JJ Yeo and QX Zhang and CY Zhao and SC Lin, NANOSCALE, 14, 2434-2445 (2022). (DOI: 10.1039/d1nr06832f) (abstract)
A molecular dynamics survey of grain boundary energy in uranium dioxide and cerium dioxide, YF Zhang and ED Hansen and T Harbison and S Masengale and J French and L Aagesen, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 4471-4486 (2022). (DOI: 10.1111/jace.18340) (abstract)
Robustness of structural superlubricity beyond rigid models, SZ Feng and ZP Xu, FRICTION, 10, 1382-1392 (2022). (DOI: 10.1007/s40544-021-0548-7) (abstract)
Organic Solvent Permeation through Negatively Charged Graphene Oxide Membranes, M Dahanayaka and JW Chew, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 10, 1499-1508 (2022). (DOI: 10.1021/acssuschemeng.1c06824) (abstract)
Coarse-grained molecular models of the surface of hair, E Weiand and JP Ewen and PH Koenig and Y Roiter and SH Page and S Angioletti-Uberti and D Dini, SOFT MATTER, 18, 1779-1792 (2022). (DOI: 10.1039/d1sm01720a) (abstract)
Persistence of negative vacancy and self-interstitial formation energies in atomistic models of amorphous silicon, MW Cleveland and MJ Demkowicz, PHYSICAL REVIEW MATERIALS, 6, 013611 (2022). (DOI: 10.1103/PhysRevMaterials.6.013611) (abstract)
Coalescence kinetics and microstructure evolution of Cu nanoparticles sintering on substrates: a molecular dynamics study, X Liu and SZ Li and CJ Tan and CS Gao and Y Liu and HY Ye and GQ Zhang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 17, 1132-1145 (2022). (DOI: 10.1016/j.jmrt.2022.01.052) (abstract)
Modeling the Solid Electrolyte Interphase: Machine Learning as a Game Changer?, D Diddens and WA Appiah and Y Mabrouk and A Heuer and T Vegge and A Bhowmik, ADVANCED MATERIALS INTERFACES, 9, 2101734 (2022). (DOI: 10.1002/admi.202101734) (abstract)
Zinc phthalocyanine conjugated cellulose nanocrystals for memory device applications, N Chaulagain and KM Alam and P Kumar and AE Kobryn and S Gusarov and K Shankar, NANOTECHNOLOGY, 33, 055703 (2022). (DOI: 10.1088/1361-6528/ac2e78) (abstract)
Construction of graphene network in Ni matrix composites: A molecular dynamics study of densification process, YJ Yang and MB Liu and JX Du and W Zhang and SQ Zhou and WJ Ren and QH Zhou and L Shi, CARBON, 191, 55-66 (2022). (DOI: 10.1016/j.carbon.2022.01.044) (abstract)
Moire pattern based universal rules governing interfacial superlubricity: A case of graphene, HZ Bai and HW Bao and Y Li and HD Xu and SZ Li and F Ma, CARBON, 191, 28-35 (2022). (DOI: 10.1016/j.carbon.2022.01.047) (abstract)
Temperature-dependent brittle-ductile transition of alpha-graphyne nanoscroll and its micromechanism, BL Yang and B Song and C Zhang and SH Chen, CARBON, 191, 98-105 (2022). (DOI: 10.1016/j.carbon.2022.01.040) (abstract)
Tribological property and subsurface damage of nanotwinned Cu/FeCoCrNi high entropy alloy nanolaminates at various scratching velocities and normal loads, YY Tian and J Li and GJ Luo and QH Fang, TRIBOLOGY INTERNATIONAL, 169, 107435 (2022). (DOI: 10.1016/j.triboint.2022.107435) (abstract)
The creep behavior of semicrystalline carbon nanotube/polypropylene nanocomposite: A coarse-grained molecular study, C Wu and RD Wu and LH Tam, POLYMER DEGRADATION AND STABILITY, 196, 109834 (2022). (DOI: 10.1016/j.polymdegradstab.2022.109834) (abstract)
Experimentally probing ionic solutions in single-digit nanoconfinement, D Rebiscoul and M Baum and KY Wang and S Tardif and V Larrey and B Siboulet and JF Dufreche and F Rieutord, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 614, 396-404 (2022). (DOI: 10.1016/j.jcis.2022.01.128) (abstract)
Molecular interaction mechanisms of glycol chitosan self-healing hydrogel as a drug delivery system for gemcitabine and doxorubicin, TH Huang and SH Hsu and SW Chang, COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 20, 700-709 (2022). (DOI: 10.1016/j.csbj.2022.01.013) (abstract)
Atomistic simulation toward real-scale microprocessor circuits, CF Hou and AQ Zhu and MC Zhao and S Zhang and YH Ye and YF Huang and J Xu and W Ge, CHEMICAL PHYSICS LETTERS, 791, 139389 (2022). (DOI: 10.1016/j.cplett.2022.139389) (abstract)
Simulating the growth of amorphous organic thin films, C Degitz and M Konrad and S Kaiser and W Wenzel, ORGANIC ELECTRONICS, 102, 106439 (2022). (DOI: 10.1016/j.orgel.2022.106439) (abstract)
Synergistically enhanced interface stability by graphene assisted copper surface reconstruction, KM Yang and Q Li and Q Zhang and GS Liu and JJ Wang and YF Yang and CX Guo and JM Ni and J Song and J Zhang and Y Liu and TX Fan, ACTA MATERIALIA, 226, 117638 (2022). (DOI: 10.1016/j.actamat.2022.117638) (abstract)
Molecular dynamic simulations of displacement cascades in tungsten and tungsten-rhenium alloys: Effects of grain boundary and/or sigma phase, LX Liu and YC Chen and N Gao and ZX Liu and F Gao and WY Hu and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 561, 153543 (2022). (DOI: 10.1016/j.jnucmat.2022.153543) (abstract)
Efficient and accurate atomistic modeling of dopant migration using deep neural network, X Ding and M Tao and JH Li and MY Li and MC Shi and JS Chen and Z Tang and F Benistant and J Liu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 143, 106513 (2022). (DOI: 10.1016/j.mssp.2022.106513) (abstract)
Atomistic insight into oil displacement on rough surface by Janus nanoparticles, YH Chang and SB Xiao and R Ma and ZL Zhang and JY He, ENERGY, 245, 123264 (2022). (DOI: 10.1016/j.energy.2022.123264) (abstract)
An experimentally-based molecular dynamics analysis of grain boundary migration during recrystallization in aluminum, RG Li and ER Homer and CS Hong and YB Zhang and DJ Jensen, SCRIPTA MATERIALIA, 211, 114489 (2022). (DOI: 10.1016/j.scriptamat.2021.114489) (abstract)
The Thermal and Electronic Properties of the Lateral Janus MoSSe/WSSe Heterostructure, ZL Shen and K Ren and RX Zheng and ZM Huang and Z Cui and ZJ Zheng and L Wang, FRONTIERS IN MATERIALS, 9, 838648 (2022). (DOI: 10.3389/fmats.2022.838648) (abstract)
Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations, P Pegolo and S Baroni and F Grasselli, NPJ COMPUTATIONAL MATERIALS, 8, 24 (2022). (DOI: 10.1038/s41524-021-00693-4) (abstract)
Chemisorbed vs physisorbed surface charge and its impact on electrokinetic transport: Carbon vs boron nitride surface, E Mangaud and ML Bocquet and L Bocquet and B Rotenberg, JOURNAL OF CHEMICAL PHYSICS, 156, 044703 (2022). (DOI: 10.1063/5.0074808) (abstract)
Heterogeneous thermal conductance of nanoparticle-fluid interfaces: An atomistic nodal approach, MX Jiang and JD Olarte-Plata and F Bresme, JOURNAL OF CHEMICAL PHYSICS, 156, 044701 (2022). (DOI: 10.1063/5.0074912) (abstract)
Efficient mechanical modulation of the phonon thermal conductivity of Mo6S6 nanowires, K Xu and SC Deng and T Liang and XZ Cao and M Han and XL Zeng and ZS Zhang and N Yang and JY Wu, NANOSCALE, 14, 3078-3086 (2022). (DOI: 10.1039/d1nr08505k) (abstract)
Structure and dynamics of a water/methanol mixture confined in zeolitic imidazolate framework ZIF-8 from atomistic simulations, YB Tang and SJ Xie, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 5220-5232 (2022). (DOI: 10.1039/d1cp05571b) (abstract)
Predicting the permeability coefficient of polydispersed sand via coupled CFD-DEM simulations, SL Xu and YZ Zhu and YQ Cai and HL Sun and HT Cao and JQ Shi, COMPUTERS AND GEOTECHNICS, 144, 104634 (2022). (DOI: 10.1016/j.compgeo.2022.104634) (abstract)
Cs diffusion mechanisms in UO2 investigated by SIMS, TEM, and atomistic simulations, C Panetier and Y Pipon and C Gaillard and D Mangin and J Amodeo and J Morthomas and T Wiss and A Benedetti and R Ducher and R Dubourg and N Moncoffre, JOURNAL OF CHEMICAL PHYSICS, 156, 044705 (2022). (DOI: 10.1063/5.0076358) (abstract)
Accelerated simulation method for charge regulation effects, T Curk and JX Yuan and E Luijten, JOURNAL OF CHEMICAL PHYSICS, 156, 044122 (2022). (DOI: 10.1063/5.0066432) (abstract)
Atomistic insight into the formation dynamics of charged point defects: A classical molecular dynamics study of F+-centers in NaCl, SS Yuan and L Kantorovich and AL Shluger and KH Bevan, PHYSICAL REVIEW MATERIALS, 6, 015404 (2022). (DOI: 10.1103/PhysRevMaterials.6.015404) (abstract)
Adsorption of hyaluronan saccharides on the surface of a single walled carbon nanotube. A computational study, T Panczyk and W Plazinski and A Brzyska and P Wolski, APPLIED SURFACE SCIENCE, 584, 152599 (2022). (DOI: 10.1016/j.apsusc.2022.152599) (abstract)
The origin of graphite morphology in cast iron, U Tewary and D Paul and HK Mehtani and S Bhagavath and A Alankar and G Mohapatra and SS Sahay and AS Panwar and S Karagadde and I Samajdar, ACTA MATERIALIA, 226, 117660 (2022). (DOI: 10.1016/j.actamat.2022.117660) (abstract)
Polycrystalline morphology and mechanical strength of nanotube fibers, N Gupta and ES Penev and BI Yakobson, NPJ COMPUTATIONAL MATERIALS, 8, 15 (2022). (DOI: 10.1038/s41524-022-00705-x) (abstract)
Viscosity to entropy density ratio (eta/s) in nanoliquid, MM Islam and A De and D Pandit and B Dey and N Sakib and S Bhattacharya, PHYSICS AND CHEMISTRY OF LIQUIDS, 60, 667-681 (2022). (DOI: 10.1080/00319104.2022.2031195) (abstract)
Online Machine Learning for Accelerating Molecular Dynamics Modeling of Cells, ZJ Zhang and P Zhang and CN Han and GJ Cong and CC Yang and YF Deng, FRONTIERS IN MOLECULAR BIOSCIENCES, 8, 812248 (2022). (DOI: 10.3389/fmolb.2021.812248) (abstract)
Nanopumps without Pressure Gradients: Ultrafast Transport of Water in Patterned Nanotubes, E Papadopoulou and CM Megaridis and JH Walther and P Koumoutsakos, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 660-669 (2022). (DOI: 10.1021/acs.jpcb.1c07562) (abstract)
Photoelectron spectra of water and simple aqueous solutions at extreme conditions, ZF Ye and CZ Zhang and G Galli, FARADAY DISCUSSIONS, 236, 352-363 (2022). (DOI: 10.1039/d2fd00003b) (abstract)
Equal channel angular pressing of single crystal aluminum: a molecular dynamics simulation, J Syarif and A Altoyuri and IF Mohamed, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 17, 888-897 (2022). (DOI: 10.1016/j.jmrt.2022.01.061) (abstract)
Machine learning for magnetic phase diagrams and inverse scattering problems, AM Samarakoon and DA Tennant, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 044002 (2022). (DOI: 10.1088/1361-648X/abe818) (abstract)
Onset of criticality in hyper-auxetic polymer networks, A Ninarello and J Ruiz-Franco and E Zaccarelli, NATURE COMMUNICATIONS, 13, 527 (2022). (DOI: 10.1038/s41467-022-28026-z) (abstract)
Influence of an electrified interface on the entropy and energy of solvation of methanol oxidation intermediates on platinum(111) under explicit solvation, A Estejab and RAG Carcamo and RB Getman, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 4251-4261 (2022). (DOI: 10.1039/d1cp05358b) (abstract)
High-Fidelity MC-DEM Modeling and Uncertainty Analysis of HTR-PM First Criticality, RH Li and ZY Liu and ZY Feng and JA Liang and LG Zhang, FRONTIERS IN ENERGY RESEARCH, 9, 822780 (2022). (DOI: 10.3389/fenrg.2021.822780) (abstract)
Atomic-level understanding of weakening crystallization in additive manufactured ternary Fe-based metallic glasses with Ni addition, DF Yang and HS Liu and Q Jiang and YY Jiang and X Wang and WM Yang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 582, 121435 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121435) (abstract)
Performance investigation of nanoscale thermal cloak by the perforated silicon film, J Zhang and HC Zhang and D Zhang and WB Sun and YY Li, CURRENT APPLIED PHYSICS, 35, 38-44 (2022). (DOI: 10.1016/j.cap.2021.12.006) (abstract)
Heterogeneous evolution of lattice defects leading to high strength and high ductility in harmonic structure materials through atomic and dislocation simulations, T Shimokawa and T Hasegawa and K Kiyota and T Niiyama and K Ameyama, ACTA MATERIALIA, 226, 117679 (2022). (DOI: 10.1016/j.actamat.2022.117679) (abstract)
Polyamide-based membranes with structural homogeneity for ultrafast molecular sieving, L Shen and RH Cheng and M Yi and WS Hung and S Japip and L Tian and X Zhang and SD Jiang and S Li and Y Wang, NATURE COMMUNICATIONS, 13, 500 (2022). (DOI: 10.1038/s41467-022-28183-1) (abstract)
The role of hydrodynamic interactions on the aggregation kinetics of sedimenting colloidal particles, L Turetta and M Lattuada, SOFT MATTER, 18, 1715-1730 (2022). (DOI: 10.1039/d1sm01637g) (abstract)
Interfacial thermal conductance between TiO2 nanoparticle and water: A molecular dynamics study, M Roodbari and M Abbasi and S Arabha and A Gharedaghi and A Rajabpour, JOURNAL OF MOLECULAR LIQUIDS, 348, 118053 (2022). (DOI: 10.1016/j.molliq.2021.118053) (abstract)
Investigation of the wettability of chemically heterogeneous smooth and rough surfaces using molecular dynamics simulation, A Boudaghi and M Foroutan, JOURNAL OF MOLECULAR LIQUIDS, 348, 118017 (2022). (DOI: 10.1016/j.molliq.2021.118017) (abstract)
Extension of SAFT equation of state for fluids confined in nano-pores of sedimentary rocks using molecular dynamic simulation, SA Goltapeh and R Miri and P Aagaard and H Hellevang, JOURNAL OF MOLECULAR LIQUIDS, 348, 118045 (2022). (DOI: 10.1016/j.molliq.2021.118045) (abstract)
Topoisomerase VI is a chirally-selective, preferential DNA decatenase, SJ McKie and PR Desai and Y Seol and AMB Allen and A Maxwell and KC Neuman, ELIFE, 11, e67021 (2022). (DOI: 10.7554/eLife.67021; 10.7554/eLife.67021.sa0; 10.7554/eLife.67021.sa1; 10.7554/eLife.67021.sa2; 10.7554/eLife.67021.sa0; 10.7554/eLife.67021.sa1; 10.7554/eLife.67021.sa2) (abstract)
Ultrafast atomic view of laser-induced melting and breathing motion of metallic liquid clusters with MeV ultrafast electron diffraction, J Wu and MX Tang and LR Zhao and PF Zhu and T Jiang and X Zou and L Hong and SN Luo and D Xiang and J Zhang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 119, e2111949119 (2022). (DOI: 10.1073/pnas.2111949119) (abstract)
Origin and evolution of a crack in silicon induced by a single grain grinding, ZY Zhang and X Wang and FN Meng and DD Liu and SL Huang and JF Cui and JM Wang and W Wen, JOURNAL OF MANUFACTURING PROCESSES, 75, 617-626 (2022). (DOI: 10.1016/j.jmapro.2022.01.037) (abstract)
Mechanical response of single-crystal copper under vibration excitation based on molecular dynamics simulation, QY Zheng and ZY Zhou and C Ding and Y Li and E Lin and SB Ye and ZY Piao, JOURNAL OF MANUFACTURING PROCESSES, 75, 605-616 (2022). (DOI: 10.1016/j.jmapro.2021.11.066) (abstract)
In silico design of microporous polymers for chemical and, DM Anstine and DS Sholl and JI Siepmann and RQ Snurr and A Aspuru-Guzik and CM Colina, CURRENT OPINION IN CHEMICAL ENGINEERING, 36, 100795 (2022). (DOI: 10.1016/j.coche.2022.100795) (abstract)
Manipulating Interfacial Thermal Conduction of 2D Janus Heterostructure via a Thermo-Mechanical Coupling, K Ren and HS Qin and HC Liu and Y Chen and XJ Liu and G Zhang, ADVANCED FUNCTIONAL MATERIALS, 32, 2110846 (2022). (DOI: 10.1002/adfm.202110846) (abstract)
Origin of the weakly temperature-dependent thermal conductivity in ZIF-4 and ZIF-62, YG Zhou and YX Xu and YF Gao and S Volz, PHYSICAL REVIEW MATERIALS, 6, 015403 (2022). (DOI: 10.1103/PhysRevMaterials.6.015403) (abstract)
Collision of nanoparticles of covalently bound atoms: Impact of stress- dependent adhesion, AA Tsukanov and NV Brilliantov, PHYSICAL REVIEW E, 105, 014607 (2022). (DOI: 10.1103/PhysRevE.105.014607) (abstract)
Bridge functions of classical one-component plasmas, FL Castello and P Tolias, PHYSICAL REVIEW E, 105, 015208 (2022). (DOI: 10.1103/PhysRevE.105.015208) (abstract)
Active learning of polarizable nanoparticle phase diagrams for the guided design of triggerable self-assembling superlattices, S Dasetty and I Coropceanu and J Portner and JY Li and JJ de Pablo and D Talapin and AL Ferguson, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 350-363 (2022). (DOI: 10.1039/d1me00187f) (abstract)
Nanoscale origin of the crystalline-to-amorphous phase transformation and damage tolerance of Cantor alloys at cryogenic temperatures, WM Ji and MS Wu, ACTA MATERIALIA, 226, 117639 (2022). (DOI: 10.1016/j.actamat.2022.117639) (abstract)
Numerical evaluations of hydrogen outgassing from cesium coated carbon fiber electrodes, SN Sami and R Islam and S Portillo and E Schamiloglu and RP Joshi, VACUUM, 198, 110869 (2022). (DOI: 10.1016/j.vacuum.2022.110869) (abstract)
Effect of hydrogen bonds on the thermal transport in a precisely branched polyethylene with ordered and amorphous structures, XN Ran and YX Wang and JB Lu and R Sun and JB Xu and NN Yang and H Yin and CP Wong, COMPUTATIONAL MATERIALS SCIENCE, 205, 111191 (2022). (DOI: 10.1016/j.commatsci.2022.111191) (abstract)
Crystal structure of a system with three-body interactions in strong confinement, IA Shchukin and YD Fomin, RESULTS IN PHYSICS, 34, 105239 (2022). (DOI: 10.1016/j.rinp.2022.105239) (abstract)
Superior performance of the machine-learning GAP force field for fullerene structures, A Aghajamali and A Karton, STRUCTURAL CHEMISTRY, 33, 505-510 (2022). (DOI: 10.1007/s11224-021-01864-1) (abstract)
Material removal behavior of nanoscale shear cutting and extrusion cutting of monocrystalline gamma-TiAl alloy, RC Feng and ZH Shao and SZ Yang and H Cao and HY Li and CL Lei and J Zhang, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 119, 6729-6742 (2022). (DOI: 10.1007/s00170-021-08536-8) (abstract)
Programmable siRNA pro-drugs that activate RNAi activity in response to specific cellular RNA biomarkers, SP Han and L Scherer and M Gethers and AM Salvador and MB Salah and R Mancusi and S Sagar and R Hu and J DeRogatis and YH Kuo and G Marcucci and S Das and JJ Rossi and WA Goddard, MOLECULAR THERAPY-NUCLEIC ACIDS, 27, 797-809 (2022). (DOI: 10.1016/j.omtn.2021.12.039) (abstract)
Study of the interfacial adhesion properties of a novel Self-healable siloxane polymer material via molecular dynamics simulation, LJ Wu and W Wang and JB Lu and R Sun and CP Wong, APPLIED SURFACE SCIENCE, 583, 152471 (2022). (DOI: 10.1016/j.apsusc.2022.152471) (abstract)
Role of void shape on shock responses of nanoporous metallic glasses via molecular dynamics simulation, WD Song and YJ Yu and YL Guan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 218, 107076 (2022). (DOI: 10.1016/j.ijmecsci.2022.107076) (abstract)
Gel polymer electrolyte with MXene to extend cycle lifespan of flexible and rechargeable Zinc-Air batteries, ZY Chen and WQ Li and X Yang and CJ Ke and HX Chen and QY Li and JM Guo and Y He and ZP Guo and XG Liang, JOURNAL OF POWER SOURCES, 523, 231020 (2022). (DOI: 10.1016/j.jpowsour.2022.231020) (abstract)
Universally characterizing atomistic strain via simulation, statistics, and machine learning: Low-angle grain boundaries, MT Curnan and D Shin and WA Saidi and JC Yang and JW Han, ACTA MATERIALIA, 226, 117635 (2022). (DOI: 10.1016/j.actamat.2022.117635) (abstract)
Development of a physically-informed neural network interatomic potential for tantalum, YS Lin and GPP Pun and Y Mishin, COMPUTATIONAL MATERIALS SCIENCE, 205, 111180 (2022). (DOI: 10.1016/j.commatsci.2021.111180) (abstract)
A comparative study of the wetting behaviors on a rutile TiO2 having different surface morphologies, SM Fatemi and SJ Fatemi, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 112, 108123 (2022). (DOI: 10.1016/j.jmgm.2022.108123) (abstract)
Unexpected thermal conductivity enhancement in aperiodic superlattices discovered using active machine learning, PR Chowdhury and XL Ruan, NPJ COMPUTATIONAL MATERIALS, 8, 12 (2022). (DOI: 10.1038/s41524-022-00701-1) (abstract)
Atomistic Insight into the Texture Weakening and Shear-Shuffle Twinning Mechanism During Cold-Rolling of Magnesium, KV Reddy and S Pal, JOM, 74, 1387-1394 (2022). (DOI: 10.1007/s11837-021-05092-0) (abstract)
A study on the thermal resistance over metal-carbon nanotube interface by molecular dynamics simulation, D Zhang and YZ Tang and S Wang and H Lin and Y He, COMPOSITE INTERFACES, 29, 899-913 (2022). (DOI: 10.1080/09276440.2021.2024114) (abstract)
Suppression of Rayleigh Scattering in Silica Glass by Codoping Boron and Fluorine: Molecular Dynamics Simulations with Force-Matching and Neural Network Potentials, S Urata and N Nakamura and T Tada and AR Tan and R Gomez-Bombarelli and H Hosono, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 2264-2275 (2022). (DOI: 10.1021/acs.jpcc.1c10300) (abstract)
Pressure and Polymorph Dependent Thermal Decomposition Mechanism of Molecular Materials: A Case of 1,3,5,-Trinitro-1,3,5,-triazine, CY Wang and CY Zhang and XG Xue, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 463-472 (2022). (DOI: 10.1021/acs.jpca.1c08171) (abstract)
Computational Studies of MoS2 Nanotubes for Hydrodesulfurization, JFS Haddad and SR Tavares and SSX Chiaro and WF Souza and AA Leitao, ACS APPLIED NANO MATERIALS (2022). (DOI: 10.1021/acsanm.1c03694) (abstract)
Stoichiometry Controls the Dynamics of Liquid Condensates of Associative Proteins, P Ronceray and YJ Zhang and XC Liu and NS Wingreen, PHYSICAL REVIEW LETTERS, 128, 038102 (2022). (DOI: 10.1103/PhysRevLett.128.038102) (abstract)
A systematic examination of the impacts of MOF flexibility on intracrystalline molecular diffusivities, YH Yang and DS Sholl, JOURNAL OF MATERIALS CHEMISTRY A, 10, 4242-4253 (2022). (DOI: 10.1039/d1ta09267g) (abstract)
Computing free energy barriers for the nucleation of complex network mesophases, AJ Mukhtyar and FA Escobedo, JOURNAL OF CHEMICAL PHYSICS, 156, 034502 (2022). (DOI: 10.1063/5.0079396) (abstract)
Coarse-grained models for local density gradients, MR DeLyser and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 156, 034106 (2022). (DOI: 10.1063/5.0075291) (abstract)
Intermolecular correlations of liquid and glassy CS2 studied by synchrotron radiation x-ray diffraction, Y Mizuno and YS Zhao and H Akiba and S Kohara and K Ohara and MG Tucker and MT McDonnell and O Yamamuro, JOURNAL OF CHEMICAL PHYSICS, 156, 034503 (2022). (DOI: 10.1063/5.0073210) (abstract)
Cascade mechanism and mechanical property of the dislocation loop formation in GaN twin crystal-induced crystallization, M Tan and TH Gao and QQ Xiao and Y Gao and YT Liu and Q Xie and Q Chen and Z Tian and YC Liang and B Wang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 142, 106468 (2022). (DOI: 10.1016/j.mssp.2022.106468) (abstract)
Dislocation emission and propagation under a nano-indenter in a model high entropy alloy, CJ Ruestes and D Farkas, COMPUTATIONAL MATERIALS SCIENCE, 205, 111218 (2022). (DOI: 10.1016/j.commatsci.2022.111218) (abstract)
Critical structural invariant during high-pressure solidification of copper, XX Jin and ZA Tian and WY Hu, MRS COMMUNICATIONS, 12, 45-50 (2022). (DOI: 10.1557/s43579-021-00138-5) (abstract)
Unveiling the local deformation behavior of typical microstructures of nickel-based single crystals under nanoindentation, JP Wang and JW Liang and ZX Wen and ZF Yue and Y Peng, MECHANICS OF MATERIALS, 166, 104204 (2022). (DOI: 10.1016/j.mechmat.2021.104204) (abstract)
Computational Discovery of the Qualitative Electronegativity- Wettability Relationship in High-Temperature Ceramics-Supported TiAl Alloys, YP Zheng and Z Fang and Q Sun and EH Wang and MH Shang and WY Yang and XM Hou, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 2207-2213 (2022). (DOI: 10.1021/acs.jpcc.1c09728) (abstract)
Atomistic Simulations of Dopamine Diffusion Dynamics on a Pristine Graphene Surface**, QZ Jia and C Yang and BJ Venton and KH DuBay, CHEMPHYSCHEM, 23, e202100783 (2022). (DOI: 10.1002/cphc.202100783) (abstract)
Shear strain-induced structure relaxation of Ni Sigma 17 110(223) grain boundary: A molecular dynamics simulation, HT Xue and XD Yu and X Zhou and FL Tang and XY Li and YZ Wu and JQ Ren and XF Lu, MODERN PHYSICS LETTERS B, 36, 2150401 (2022). (DOI: 10.1142/S0217984921504017) (abstract)
Molecular dynamics investigation on shear viscosity of the mixed working fluid for supercritical CO(2 )Brayton cycle, J Xue and XH Nie and L Zhao and RK Zhao and JJ Wang and CD Yang and AF Lin, JOURNAL OF SUPERCRITICAL FLUIDS, 182, 105533 (2022). (DOI: 10.1016/j.supflu.2022.105533) (abstract)
How Polytetrafluoroethylene Lubricates Iron: An Atomistic View by Reactive Molecular Dynamics, Q Xu and J Zhang and X Li and DM van Duin and YZ Hu and ACT van Duin and TB Ma, ACS APPLIED MATERIALS & INTERFACES, 14, 6239-6250 (2022). (DOI: 10.1021/acsami.1c23950) (abstract)
Friction behaviors of DLC films in an oxygen environment: An atomistic understanding from ReaxFF simulations, YZ Wang and ZY Yin and DK Fan and LC Bai, TRIBOLOGY INTERNATIONAL, 168, 107448 (2022). (DOI: 10.1016/j.triboint.2022.107448) (abstract)
Fundamental study of nonclassical nucleation mechanisms in iron, XQ Ou and J Sietsma and MJ Santofimia, ACTA MATERIALIA, 226, 117655 (2022). (DOI: 10.1016/j.actamat.2022.117655) (abstract)
The role of interlayer gases and surface asperities in compression- induced intermetallic formation in Ni/Al nanocomposites, RNL Terrett and TJ Frankcombe, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 2909-2924 (2022). (DOI: 10.1039/d1cp03440e) (abstract)
Structure-Dilute Solution Property Relationships of Comblike Macromolecules in a Good Solvent, RJS Ivancic and SV Orski and DJ Audus, MACROMOLECULES, 55, 766-775 (2022). (DOI: 10.1021/acs.macromol.1c02271) (abstract)
Multiscale Constitutive Modeling of the Mechanical Properties of Polypropylene Fibers from Molecular Simulation Data, AK Pervaje and MA Pasquinelli and SA Khan and EE Santiso, MACROMOLECULES, 55, 728-744 (2022). (DOI: 10.1021/acs.macromol.1c00630) (abstract)
Machine Learning Assisted Screening of Two-Dimensional Materials for Water Desalination, P Priya and TC Nguyen and A Saxena and NR Aluru, ACS NANO, 16, 1929-1939 (2022). (DOI: 10.1021/acsnano.1c05345) (abstract)
Lattice-Resolution, Dynamic Imaging of Hydrogen Absorption into Bimetallic AgPd Nanoparticles, DK Angell and B Bourgeois and M Vadai and JA Dionne, ACS NANO, 16, 1781-1790 (2022). (DOI: 10.1021/acsnano.1c04602) (abstract)
Determination of Accurate Interaction Parameters between the Molybdenum Disulfide and Water to Investigate Their Interfacial Properties, AT Sose and E Mohammadi and PF Achari and SA Deshmukh, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 2013-2022 (2022). (DOI: 10.1021/acs.jpcc.1c07313) (abstract)
Molecular dynamics study of oxygen-ion diffusion in yttria-stabilized zirconia grain boundaries, JCM Madrid and J Matsuda and K Leonard and H Matsumoto and KK Ghuman, JOURNAL OF MATERIALS CHEMISTRY A, 10, 2567-2579 (2022). (DOI: 10.1039/d1ta08309k) (abstract)
Molecular dynamics simulation of the formation mechanism of the thermal conductive filler network of polymer nanocomposites, Y Han and K Li and ZW Li and J Liu and S Hu and SP Wen and L Liu and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 4334-4347 (2022). (DOI: 10.1039/d1cp03276c) (abstract)
Revisiting selective nucleation at heterophase interfaces in Fe-Al solid-liquid reaction, Q Luo and W Liu and WH Li and QF Gu and BJ Wang and Q Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 17, 452-458 (2022). (DOI: 10.1016/j.jmrt.2022.01.036) (abstract)
Mechanical behavior and deformation mechanism of shape memory bulk metallic glass composites synthesized by powder metallurgy, TB He and TW Lu and D Sopu and XL Han and HZ Lu and K Nielsch and J Eckert and N Ciftci and V Uhlenwinkel and K Kosiba and S Scudino, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 114, 42-54 (2022). (DOI: 10.1016/j.jmst.2021.10.002) (abstract)
An atomistic-to-microscale computational analysis of the dislocation pileup-induced local stresses near an interface in plastically deformed two-phase materials, YP Peng and RGLSY Ji and T Phan and W Gao and VII Levitas and LM Xiong, ACTA MATERIALIA, 226, 117663 (2022). (DOI: 10.1016/j.actamat.2022.117663) (abstract)
Effect of radiation defects on the early stages of nanoindentation tests in bcc Fe and Fe-Cr alloys, A Bakaev and JL Zhao and D Terentyev and G Bonny and N Castin and A Kuronen and N Kvashin and K Nordlund and VA Bakaev and IG Golikov, COMPUTATIONAL MATERIALS SCIENCE, 204, 111151 (2022). (DOI: 10.1016/j.commatsci.2021.111151) (abstract)
Atomistic insight into the lubrication of glycerol aqueous solution: The role of the solid interface-induced microstructure of fluid molecules, Y Qin and YJ You and GZ Jin and W Zhu and YD Zhu and QT Wang and XH Lu and YJ Shi, AICHE JOURNAL, 68, e17581 (2022). (DOI: 10.1002/aic.17581) (abstract)
Learning in continuous action space for developing high dimensional potential energy models, S Manna and TD Loeffler and R Batra and S Banik and H Chan and B Varughese and K Sasikumar and M Sternberg and T Peterka and MJ Cherukara and SK Gray and BG Sumpter and SKRS Sankaranarayanan, NATURE COMMUNICATIONS, 13, 368 (2022). (DOI: 10.1038/s41467-021-27849-6) (abstract)
Delay of inverse Hall-Petch relationship of nanocrystalline Cu by modifying grain boundaries with coherent twins, H Hu and T Fu and CAY Li and SY Weng and YB Zhao and X Chen and XH Peng, PHYSICAL REVIEW B, 105, 024107 (2022). (DOI: 10.1103/PhysRevB.105.024107) (abstract)
Carbon-induced strengthening of bcc iron at the atomic scale, A Allera and F Ribeiro and M Perez and D Rodney, PHYSICAL REVIEW MATERIALS, 6, 013608 (2022). (DOI: 10.1103/PhysRevMaterials.6.013608) (abstract)
Determining the Adsorption Free Energies of Small Organic Molecules and Intrinsic Ions at the Terrace and Steps of Calcite, J Aufort and A Schuitemaker and R Green and R Demichelis and P Raiteri and JD Gale, CRYSTAL GROWTH & DESIGN (2022). (DOI: 10.1021/acs.cgd.1c01414) (abstract)
Molecular dynamics simulations of microstructure and dynamic shearing behaviors of kaolinite-water-salt system, X Kang and X Zou and HM Sun and XY Ma and RP Chen, APPLIED CLAY SCIENCE, 218, 106414 (2022). (DOI: 10.1016/j.clay.2022.106414) (abstract)
Nanoscale shear cohesion between cement hydrates: The role of water diffusivity under structural and electrostatic confinement, E Duque- Redondo and E Masoero and H Manzano, CEMENT AND CONCRETE RESEARCH, 154, 106716 (2022). (DOI: 10.1016/j.cemconres.2022.106716) (abstract)
Molecular dynamics simulation of mechanical behavior and phase transformation of nanocrystalline NiTi shape memory alloy with gradient structure, M Wang and SY Jiang and D Sun and YQ Zhang and BY Yan, COMPUTATIONAL MATERIALS SCIENCE, 204, 111186 (2022). (DOI: 10.1016/j.commatsci.2022.111186) (abstract)
Charge transfer and polarisability in ionic liquids: a case study, F Philippi and K Goloviznina and Z Gong and S Gehrke and B Kirchner and AAH Padua and PA Hunt, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 3144-3162 (2022). (DOI: 10.1039/d1cp04592j) (abstract)
Hybrid parallelization of molecular dynamics simulations to reduce load imbalance, J Morillo and M Vassaux and PV Coveney and M Garcia-Gasulla, JOURNAL OF SUPERCOMPUTING, 78, 9184-9215 (2022). (DOI: 10.1007/s11227-021-04214-4) (abstract)
Transport of a self-propelled tracer through a hairy cylindrical channel: interplay of stickiness and activity, R Sahoo and L Theeyancheri and R Chakrabarti, SOFT MATTER, 18, 1310-1318 (2022). (DOI: 10.1039/d1sm01693h) (abstract)
Clay Swelling: Role of Cations in Stabilizing/Destabilizing Mechanisms, WL Chen and RC Grabowski and S Goel, ACS OMEGA, 7, 3185-3191 (2022). (DOI: 10.1021/acsomega.1c04384) (abstract)
Atomistic vs. continuum models of nanoporous elastic solid: Stress fields, size-dependent effective stiffness and surface constants, VI Kushch, MECHANICS OF MATERIALS, 166 (2022). (DOI: 10.1016/j.mechmat.2022.104223) (abstract)
Thermal conductivity of Aluminum/Graphene metal-matrix composites: From the thermal boundary conductance to thermal regulation, N Wei and CJ Zhou and ZH Li and BX Ou and K Zhao and PS Yu and SC Li and JH Zhao, MATERIALS TODAY COMMUNICATIONS, 30, 103147 (2022). (DOI: 10.1016/j.mtcomm.2022.103147) (abstract)
Simple structure descriptors quantifying the diffusion of ethene in small-pore zeolites: insights from molecular dynamic simulations, G Yang and CM Wang and Y Li and YJ Du and YD Wang and ZK Xie, INORGANIC CHEMISTRY FRONTIERS, 9, 1590-1602 (2022). (DOI: 10.1039/d1qi01556g) (abstract)
Dynamical evolution of the Schottky barrier as a determinant contribution to electron-hole pair stabilization and photocatalysis of plasmon-induced hot carriers, M Berdakin and G Soldano and FP Bonafe and V Liubov and B Aradi and T Frauenheim and CG Sanchez, NANOSCALE, 14, 2816-2825 (2022). (DOI: 10.1039/d1nr04699c) (abstract)
Effects of Li2O on structure of CaO-SiO2-CaF2-Na2O glasses and origin of crystallization delay, TM Yeo and JM Jeon and SH Hyun and HM Ha and JW Cho, JOURNAL OF MOLECULAR LIQUIDS, 347, 117997 (2022). (DOI: 10.1016/j.molliq.2021.117997) (abstract)
Water molecules adsorption by a porous carbon matrix in the presence of NaCl impurities using molecular dynamic simulation, RA Moghadam and SM Sajadi and NH Abu-Hamdeh and S Bezzina and R Kalbasi and A Karimipour and F Ghaemi and D Baleanu, JOURNAL OF MOLECULAR LIQUIDS, 347, 117998 (2022). (DOI: 10.1016/j.molliq.2021.117998) (abstract)
Dynamic aspects of graphene deformation and fracture from approximate density functional theory, GS Jung and S Irle and BG Sumpter, CARBON, 190, 183-193 (2022). (DOI: 10.1016/j.carbon.2022.01.002) (abstract)
Thermal rectification effect of pristine graphene induced by vdW heterojunction substrate, GF Chen and WL Bao and J Chen and ZL Wang, CARBON, 190, 170-182 (2022). (DOI: 10.1016/j.carbon.2022.01.012) (abstract)
Mixtures of discotic and spherical soft particles: de-mixing, liquid crystal behaviour and relative solubility, V Mazzilli and K Satoh and G Saielli, JOURNAL OF MOLECULAR LIQUIDS, 347, 117973 (2022). (DOI: 10.1016/j.molliq.2021.117973) (abstract)
Dynamic mechanical behaviors of metallic glass-shape memory alloy bilayered nanocomposite under shock wave compression, YH Zhang and JF Xu and YQ Hu and JJ Li and SH Ding and R Xia, JOURNAL OF NON-CRYSTALLINE SOLIDS, 581, 121419 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121419) (abstract)
Precursor formation and crystal nucleation in stretched polyethylene/carbon nanotube nanocomposites, YJ Nie and J Yang and ZF Liu and ZP Zhou and YQ Ming and TF Hao, POLYMER, 239, 124438 (2022). (DOI: 10.1016/j.polymer.2021.124438) (abstract)
Korali: Efficient and scalable software framework for Bayesian uncertainty quantification and stochastic optimization, SM Martin and D Waelchli and G Arampatzis and AE Economides and P Karnakov and P Koumoutsakos, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 389, 114264 (2022). (DOI: 10.1016/j.cma.2021.114264) (abstract)
Modeling the effect of short-range order on cross-slip in an FCC solid solution, A Abu-Odeh and M Asta, ACTA MATERIALIA, 226, 117615 (2022). (DOI: 10.1016/j.actamat.2021.117615) (abstract)
Search strategy for rare microstructure to optimize material properties of filled rubber using machine learning based simulation, T Kojima and T Washio and S Hara and M Koishi, COMPUTATIONAL MATERIALS SCIENCE, 204, 111207 (2022). (DOI: 10.1016/j.commatsci.2022.111207) (abstract)
Reducing Kapitza resistance between graphene/water interface via interfacial superlattice structure, XY Peng and PF Jiang and YL Ouyang and S Lu and WJ Ren and J Chen, NANOTECHNOLOGY, 33, 035707 (2022). (DOI: 10.1088/1361-6528/ac2f5c) (abstract)
Computational Investigation of the Effect of Atomic Thermal Fluctuations on the Stick-Slip Motion in Friction Force Microscopy, Y Senda, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 91, 014602 (2022). (DOI: 10.7566/JPSJ.91.014602) (abstract)
Highly Regulatable Heat Conductance of Graphene-Sericin Hybrid for Responsive Textiles, XP Liang and AR Fan and Z Li and N Wei and W Fan and HR Liang and HM Wang and P Bi and S Li and XE Wu and HJ Lu and Q Hao and X Zhang and YY Zhang, ADVANCED FUNCTIONAL MATERIALS, 32, 2111121 (2022). (DOI: 10.1002/adfm.202111121) (abstract)
Species Content Effect on the Rejuvenation Degree of CuZr Metallic Glasses Under Thermal-Pressure Treatments, N Amigo and FJ Valencia, METALS AND MATERIALS INTERNATIONAL, 28, 2068-2074 (2022). (DOI: 10.1007/s12540-021-01119-y) (abstract)
Influence of Defect Number, Distribution Continuity and Orientation on Tensile Strengths of the CNT-Based Networks: A Molecular Dynamics Study, X Shi and XQ He and LG Sun and XF Liu, NANOSCALE RESEARCH LETTERS, 17, 15 (2022). (DOI: 10.1186/s11671-022-03656-w) (abstract)
Predicting the Supramolecular Assembly of Amphiphilic Peptides from Comprehensive Coarse-Grained Simulations, S Chakraborty and CM Berac and M Urschbach and D Spitzer and M Mezger and P Besenius and T Speck, ACS APPLIED POLYMER MATERIALS, 4, 822-831 (2022). (DOI: 10.1021/acsapm.1c01208) (abstract)
Molecular origins of Epoxy-Amine/Iron oxide interphase formation, S Morsch and CR Wand and S Emad and S Lyon and F Siperstein and M Malanin and J Muche and A Caspari and A Drechsler and KJ Eichhorn and S Gibbon, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 613, 415-425 (2022). (DOI: 10.1016/j.jcis.2022.01.016) (abstract)
Unraveling local structure of molten salt KF-KCl-KI via molecular dynamics simulation, AY Galashev and KA Ivanichkina, CHEMICAL PHYSICS, 555, 111455 (2022). (DOI: 10.1016/j.chemphys.2022.111455) (abstract)
Features of ceramic nanoparticle deformation in aerosol deposition explored by molecular dynamics simulation, B Daneshian and F Gartner and H Assadi and MV Vidaller and D Hoche and T Klassen, SURFACE & COATINGS TECHNOLOGY, 429, 127886 (2022). (DOI: 10.1016/j.surfcoat.2021.127886) (abstract)
Carbonized sugarcane as interfacial photothermal evaporator for vapor generation, QY Zhang and XH Yang and HL Deng and YX Zhang and JH Hu and R Tian, DESALINATION, 526, 115544 (2022). (DOI: 10.1016/j.desal.2021.115544) (abstract)
Evolution and influence of GaN/AlN heterointerface during the thinning process of GaN film, YQ Zhou and YH Huang and JM Li and FL Zhu, APPLIED SURFACE SCIENCE, 608, 155151 (2022). (DOI: 10.1016/j.apsusc.2022.155151) (abstract)
Molecular dynamics study on the shock induced spallation of polyethylene, MAN Dewapriya and RE Miller, JOURNAL OF APPLIED PHYSICS, 131, 025102 (2022). (DOI: 10.1063/5.0072249) (abstract)
Temperature and interlayer coupling induced thermal transport across graphene/2D-SiC van der Waals heterostructure, MS Islam and I Mia and ASMJ Islam and C Stampfl and J Park, SCIENTIFIC REPORTS, 12, 761 (2022). (DOI: 10.1038/s41598-021-04740-4) (abstract)
Glassy or Amorphous? A Demonstration Using G-Phase Copper Containing a Fivefold Twinning Structure, SL Liu and HP Zhang and BY Sun and YH Sun and HY Bai and WH Wang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 754-762 (2022). (DOI: 10.1021/acs.jpclett.1c03842) (abstract)
Structures of cationic and anionic polyelectrolytes in aqueous solutions: the sign effect, CJ Lin and H Wei and HF Li and XZ Duan, SOFT MATTER, 18, 1603-1616 (2022). (DOI: 10.1039/d1sm01700d) (abstract)
Spontaneous Tilt of Single-Clamped Thermal Elastic Sheets, ZT Chen and DD Wan and MJ Bowick, PHYSICAL REVIEW LETTERS, 128, 028006 (2022). (DOI: 10.1103/PhysRevLett.128.028006) (abstract)
Atomistic simulation on the formation mechanism of bonding interface in explosive welding, JR Feng and R Liu and KY Liu and Q Zhou and RJ Yang and PW Chen, JOURNAL OF APPLIED PHYSICS, 131, 025903 (2022). (DOI: 10.1063/5.0069720) (abstract)
Chiral valley phonons and flat phonon bands in moire materials, I Maity and AA Mostofi and J Lischner, PHYSICAL REVIEW B, 105, L041408 (2022). (DOI: 10.1103/PhysRevB.105.L041408) (abstract)
Broadly manipulating the interfacial thermal energy transport across the Si/4H-SiC interfaces via nanopatterns, YX Xu and G Wang and YG Zhou, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 187, 122499 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122499) (abstract)
A portable and flexible implementation of the Wang-Landau algorithm in order to determine the density of states, F Moreno and S Davis and J Peralta, COMPUTER PHYSICS COMMUNICATIONS, 274, 108283 (2022). (DOI: 10.1016/j.cpc.2022.108283) (abstract)
From Atoms to Cells: Multiscale Modeling of a LiNixMnyCozO2 Cathodes for Li-Ion Batteries, LM Morgan and MM Islam and H Yang and K O'Regan and AN Patel and A Ghosh and E Kendrick and M Marinescu and GJ Offer and BJ Morgan and MS Islam and J Edge and A Walsh, ACS ENERGY LETTERS, 7, 108-122 (2022). (DOI: 10.1021/acsenergylett.1c02028) (abstract)
Impact velocity-dependent bonding mechanisms in metal cold spray, CD Reddy and ZQ Zhang and S Msolli and JY Guo and N Sridhar, SURFACE & COATINGS TECHNOLOGY, 433, 128085 (2022). (DOI: 10.1016/j.surfcoat.2022.128085) (abstract)
Solutes that reduce yield strength anisotropies in magnesium from first principles, MR Fellinger and LG Hector and DR Trinkle, PHYSICAL REVIEW MATERIALS, 6, 013607 (2022). (DOI: 10.1103/PhysRevMaterials.6.013607) (abstract)
Sintered Ti/Al core/shell nanoparticles: computational investigation of the effects of core volume fraction, heating rate, and room-temperature relaxation on tensile properties, HD Zhang and J Jeon and F Rahmani and S Nouranian and S Jiang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 55, 025302 (2022). (DOI: 10.1088/1361-6463/ac2ad7) (abstract)
Unconventional superconductivity in magic-angle twisted trilayer graphene, A Fischer and ZAH Goodwin and AA Mostofi and J Lischner and DM Kennes and L Klebl, NPJ QUANTUM MATERIALS, 7, 5 (2022). (DOI: 10.1038/s41535-021-00410-w) (abstract)
Prediction of a Tensile Force-Induced Structural Phase Transition from beta-Ti3O5 to lambda-Ti3O5 by Molecular Dynamic Simulations, T Takeda and S Ohkoshi, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2022, e202101037 (2022). (DOI: 10.1002/ejic.202101037) (abstract)
MatOpt: A Python Package for Nanomaterials Design Using Discrete Optimization, CL Hanselman and XY Yin and DC Miller and CE Gounaris, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 295-308 (2022). (DOI: 10.1021/acs.jcim.1c00984) (abstract)
Mechanical response of pentadiamond: A DFT and molecular dynamics study, LC Felix and RM Tromer and CF Woellner and CS Tiwary and DS Galvao, PHYSICA B-CONDENSED MATTER, 629, 413576 (2022). (DOI: 10.1016/j.physb.2021.413576) (abstract)
Molecular study on anisotropic thermal conductivity of nanoscale liquid argon films with different configurations, L Jin and SFM Noraldeen and LP Zhou and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 185, 122325 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122325) (abstract)
Surface effect induced thickness-dependent stress intensity factors of nano-thickness cracked metal plates, SH Dong and XL Fang and PS Yu and JH Zhao, ENGINEERING FRACTURE MECHANICS, 261, 108235 (2022). (DOI: 10.1016/j.engfracmech.2022.108235) (abstract)
Rational design of microporous biochar based on ion exchange using carboxyl as an anchor for high-efficiency capture of gaseous p-xylene, D Yuan and LS Zhang and SG Wan and L Sun, SEPARATION AND PURIFICATION TECHNOLOGY, 286, 120402 (2022). (DOI: 10.1016/j.seppur.2021.120402) (abstract)
A molecular dynamics study of a cascade induced irradiation creep mechanism in pure copper, N Khiara and F Onimus and JP Crocombette and L Dupuy and T Pardoen and JP Raskin and Y Brechet, JOURNAL OF NUCLEAR MATERIALS, 560, 153518 (2022). (DOI: 10.1016/j.jnucmat.2022.153518) (abstract)
Atomistic simulation of the shock wave in copper single crystals with pre-existing dislocation network, IA Bryukhanov, INTERNATIONAL JOURNAL OF PLASTICITY, 151, 103171 (2022). (DOI: 10.1016/j.ijplas.2021.103171) (abstract)
Atomistic modelling of the immiscible Fe-Bi system from a constructed bond order potential, ZB Liang and YC Jiang and X Gong and HR Gong, JOURNAL OF PHYSICS-CONDENSED MATTER, 34, 025901 (2022). (DOI: 10.1088/1361-648X/ac2e8e) (abstract)
Simulation of defects, flexibility and rupture in biopolymer networks, MHJ Bailey and M Wilson, RSC ADVANCES, 12, 2171-2180 (2022). (DOI: 10.1039/d1ra07262e) (abstract)
Coarse-Grained Density Functional Theory Predictions via Deep Kernel Learning, G Sivaraman and NE Jackson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 1129-1141 (2022). (DOI: 10.1021/acs.jctc.1c01001) (abstract)
Nanoparticle Shape Influence over Poly(lactic acid) Barrier Properties by Molecular Dynamics Simulations, A Prada and RI Gonzalez and MB Camarada and S Allende and A Torres and J Sepulveda and J Rojas-Nunez and SE Baltazar, ACS OMEGA, 7, 2583-2590 (2022). (DOI: 10.1021/acsomega.1c04589) (abstract)
Effects of channel size, wall wettability, and electric field strength on ion removal from water in nanochannels, F Sofos and TE Karakasidis and IE Sarris, SCIENTIFIC REPORTS, 12, 641 (2022). (DOI: 10.1038/s41598-021-04620-x) (abstract)
Strain-Engineered Adhesion and Reversible Transfer Printing of Water Droplets and Nanoparticles, YF Ni and S Qian and Q Tong, ACS APPLIED MATERIALS & INTERFACES, 14, 4783-4790 (2022). (DOI: 10.1021/acsami.1c23349) (abstract)
Effect of wear particles and roughness on nanoscale friction, T Brink and E Milanese and JF Molinari, PHYSICAL REVIEW MATERIALS, 6, 013606 (2022). (DOI: 10.1103/PhysRevMaterials.6.013606) (abstract)
Development of a Charge-Implicit ReaxFF for C/H/O Systems, M Kanski and S Hrabar and ACT van Duin and Z Postawa, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 628-633 (2022). (DOI: 10.1021/acs.jpclett.1c03867) (abstract)
Coupling effects of water content, temperature, oxygen density, and polytetrafluoroethylene loading on oxygen transport through ionomer thin film on platinum surface in catalyst layer of proton exchange membrane fuel cell, XM Zhang and QG Li and C Si and YJ Zhong and XD Wang and L Jiao and K Deng and YL Wang and QX Liu and YZ Xia, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 47, 4062-4074 (2022). (DOI: 10.1016/j.ijhydene.2021.11.019) (abstract)
Enhanced Interfacial Properties of Carbon Nanomaterial-Coated Glass Fiber-Reinforced Epoxy Composite: A Molecular Dynamics Study, Y Song and ZB Lan and JG Deng and ZL Xu and Y Nie and YM Chen and B Yang and HL Hao, FRONTIERS IN MATERIALS, 8, 828001 (2022). (DOI: 10.3389/fmats.2021.828001) (abstract)
Atomistic studies of the responses of composites with thermal residual stresses and defects under uniaxial loading, YN Xiong and WY Hu and Y Shu and X Luo and ZB Zhang and JZ He and CC Yin and KH Zheng, JOURNAL OF ALLOYS AND COMPOUNDS, 901, 163664 (2022). (DOI: 10.1016/j.jallcom.2022.163664) (abstract)
Correlation between vibrational anomalies and emergent anharmonicity of the local potential energy landscape in metallic glasses, ZY Yang and YJ Wang and A Zaccone, PHYSICAL REVIEW B, 105, 014204 (2022). (DOI: 10.1103/PhysRevB.105.014204) (abstract)
Molecular dynamics simulation of the amorphization and alloying of a mechanically milled Fe-Cu system, J Syarif and V Gillette and HA Hussien and K Badawy and N Jisrawi, JOURNAL OF NON-CRYSTALLINE SOLIDS, 580, 121410 (2022). (DOI: 10.1016/j.jnoncrysol.2022.121410) (abstract)
In-situ deformation and the size-dependent yielding behaviour of Mg24Y5, J Wu and SR Lu and RR Chen and YL Chiu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 835, 142633 (2022). (DOI: 10.1016/j.msea.2022.142633) (abstract)
Vacancy dependent mechanical behaviors of high-entropy alloy, J Peng and BB Xie and X Zeng and QH Fang and B Liu and PK Liaw and J Li, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 218, 107065 (2022). (DOI: 10.1016/j.ijmecsci.2022.107065) (abstract)
Low-temperature and high-voltage lithium-ion battery enabled by localized high-concentration carboxylate electrolytes, TT Feng and GZ Yang and S Zhang and ZQ Xu and HP Zhou and MQ Wu, CHEMICAL ENGINEERING JOURNAL, 433, 134138 (2022). (DOI: 10.1016/j.cej.2021.134138) (abstract)
Reactive force-field molecular dynamics simulation for the surface reaction of SiHx (x=2-4) species on Si(100)-(2?1):H surfaces in chemical vapor deposition processes, N Uene and T Mabuchi and M Zaitsu and S Yasuhara and T Tokumasu, COMPUTATIONAL MATERIALS SCIENCE, 204, 111193 (2022). (DOI: 10.1016/j.commatsci.2022.111193) (abstract)
Twin boundary migration and reactions with stacking fault tetrahedron in Cu and CoCrCuFeNi high-entropy alloy, T Fu and H Hu and S Hu and QH Liang and SY Weng and YB Zhao and X Chen and XH Peng, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 17, 282-292 (2022). (DOI: 10.1016/j.jmrt.2022.01.006) (abstract)
An atomistic model for the thermal resistance of a liquid-solid interface, NG Hadjiconstantinou and MM Swisher, JOURNAL OF FLUID MECHANICS, 934, R2 (2022). (DOI: 10.1017/jfm.2021.1136) (abstract)
Exploration of the Adsorption Kinetics of Surfactants at the Water-Oil Interface via Grand-Canonical Molecular Dynamics Simulations, XD Yang and W Chen and Y Ren and LY Chu, LANGMUIR, 38, 1277-1286 (2022). (DOI: 10.1021/acs.langmuir.1c03205) (abstract)
Wettability of Penta-Graphene: A Molecular Dynamics Simulation Approach, MT Rad and M Foroutan, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 1590-1599 (2022). (DOI: 10.1021/acs.jpcc.1c06826) (abstract)
Robust ultrathin nanoporous MOF membrane with intra-crystalline defects for fast water transport, XL Wang and Q Lyu and TZ Tong and K Sun and LC Lin and CYY Tang and FL Yang and MD Guiver and X Quan and YC Dong, NATURE COMMUNICATIONS, 13, 266 (2022). (DOI: 10.1038/s41467-021-27873-6) (abstract)
Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents, S Spittle and D Poe and B Doherty and C Kolodziej and L Heroux and MA Haque and H Squire and T Cosby and Y Zhang and C Fraenza and S Bhattacharyya and M Tyagi and J Peng and RA Elgammal and T Zawodzinski and M Tuckerman and S Greenbaum and B Gurkan and M Dadmun and EJ Maginn and J Sangoro, NATURE COMMUNICATIONS, 13, 219 (2022). (DOI: 10.1038/s41467-021-27842-z) (abstract)
Selectively tuning ionic thermopower in all-solid-state flexible polymer composites for thermal sensing, C Chi and M An and X Qi and Y Li and RH Zhang and GZ Liu and CJ Lin and H Huang and H Dang and B Demir and Y Wang and WG Ma and BL Huang and X Zhang, NATURE COMMUNICATIONS, 13, 221 (2022). (DOI: 10.1038/s41467-021-27885-2) (abstract)
Structure and dynamics of acetonitrile: Molecular simulation and neutron scattering, SR Cohen and M Plazanet and S Rols and DJ Voneshen and JT Fourkas and B Coasne, JOURNAL OF MOLECULAR LIQUIDS, 348, 118423 (2022). (DOI: 10.1016/j.molliq.2021.118423) (abstract)
Anisotropic phonon transport in van der Waals nanostructures, Y Tao and S Cai and C Wu and ZY Wei and X Lu and Y Zhang and YF Chen, PHYSICS LETTERS A, 427, 127920 (2022). (DOI: 10.1016/j.physleta.2022.127920) (abstract)
High-Throughput Automatic Integrated Material Calculations and Data Management Intelligent Platform and the Application in Novel Alloys, GJ Wang and KQ Li and LY Peng and YM Zhang and J Zhou and ZM Sun, ACTA METALLURGICA SINICA, 58, 75-88 (2022). (DOI: 10.11900/0412.1961.2021.00041) (abstract)
CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems, YK Choi and NR Kern and S Kim and K Kanhaiya and Y Afshar and SH Jeon and S Jo and BR Brooks and J Lee and EB Tadmor and H Heinz and W Im, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 479-493 (2022). (DOI: 10.1021/acs.jctc.1c00996) (abstract)
Structure of alumina glass, H Hashimoto and Y Onodera and S Tahara and S Kohara and K Yazawa and H Segawa and M Murakami and K Ohara, SCIENTIFIC REPORTS, 12, 516 (2022). (DOI: 10.1038/s41598-021-04455-6) (abstract)
Grain size dependencies of intergranular solute segregation in nanocrystalline materials, N Tuchinda and CA Schuh, ACTA MATERIALIA, 226, 117614 (2022). (DOI: 10.1016/j.actamat.2021.117614) (abstract)
On the importance of the electric double layer structure in aqueous electrocatalysis, SJ Shin and DH Kim and G Bae and S Ringe and H Choi and HK Lim and CH Choi and H Kim, NATURE COMMUNICATIONS, 13, 174 (2022). (DOI: 10.1038/s41467-021-27909-x) (abstract)
Modeling the mechanisms for formation of helices and perversions in elastic nanofilaments through molecular dynamics, JPT Lopes and FV de Abreu and R Simoes, POLYMER BULLETIN, 79, 1929-1947 (2022). (DOI: 10.1007/s00289-021-04013-0) (abstract)
Energy transfer processes in hyperfluorescent organic light-emitting diodes, E Cho and M Hong and YS Yang and YJ Cho and V Coropceanu and JL Bredas, JOURNAL OF MATERIALS CHEMISTRY C, 10, 4629-4636 (2022). (DOI: 10.1039/d1tc05090g) (abstract)
Deep learning-driven molecular dynamics simulations of molten carbonates: 1. Local structure and transport properties of molten Li2CO3-Na2CO3 system, TX Feng and B Yang and GM Lu, IONICS, 28, 1231-1248 (2022). (DOI: 10.1007/s11581-021-04429-8) (abstract)
Mechanical and heat transport properties of Ti1-xZrxNiSn half-Heuslers: A molecular dynamic simulation study using ab initio-based interaction potentials, J Miranda and T Gruhn, COMPUTATIONAL MATERIALS SCIENCE, 204, 111147 (2022). (DOI: 10.1016/j.commatsci.2021.111147) (abstract)
The phase behaviour of cetyltrimethylammonium chloride surfactant aqueous solutions at high concentrations: an all-atom molecular dynamics simulation study, FD Tsourtou and SD Peroukidis and LD Peristeras, SOFT MATTER, 18, 1371-1384 (2022). (DOI: 10.1039/d1sm01639c) (abstract)
Structure and lattice thermal conductivity of grain boundaries in silicon by using machine learning potential and molecular dynamics, S Fujii and A Seko, COMPUTATIONAL MATERIALS SCIENCE, 204, 111137 (2022). (DOI: 10.1016/j.commatsci.2021.111137) (abstract)
Molecular origin of fast evaporation at the solid-water-vapor line in a sessile droplet, YF Huang and C Zhang and S Meng, NANOSCALE, 14, 2729-2734 (2022). (DOI: 10.1039/d1nr07479b) (abstract)
Boron removal by water molecules inside covalent organic framework (COF) multilayers, X Zhang and MJ Wei and Z Zhang and XS Shi and Y Wang, DESALINATION, 526, 115548 (2022). (DOI: 10.1016/j.desal.2022.115548) (abstract)
Nonequilibrium molecular dynamics (NEMD) modeling of nanoscale hydrodynamics of clay-water system at elevated temperature, Z Zhang and XY Song, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, 46, 889-909 (2022). (DOI: 10.1002/nag.3325) (abstract)
A hybrid lattice Boltzmann-molecular dynamics-immersed boundary method model for the simulation of composite foams, M Ataei and E Pirmorad and F Costa and SJ Han and CB Park and M Bussmann, COMPUTATIONAL MECHANICS, 69, 1177-1190 (2022). (DOI: 10.1007/s00466-021-02136-9) (abstract)
Decomposition of < c plus a > Dislocations in Magnesium Alloys, ZK Li and J Tang and XB Tian and QY Wang and WT Jiang and HD Fan, ACTA MECHANICA SOLIDA SINICA, 35, 461-469 (2022). (DOI: 10.1007/s10338-021-00288-y) (abstract)
Atomistic insights into uptake of hydrogen peroxide by TiO2 particles as a function of humidity, SD Yuan and SS Liu and XY Wang and H Zhang and SL Yuan, JOURNAL OF MOLECULAR LIQUIDS, 346, 117097 (2022). (DOI: 10.1016/j.molliq.2021.117097) (abstract)
Asphaltenes as novel thermal conductivity enhancers for liquid paraffin: Insight from in silico modeling, AD Glova and VM Nazarychev and SV Larin and AV Lyulin and SV Lyulin and AA Gurtovenko, JOURNAL OF MOLECULAR LIQUIDS, 346, 117112 (2022). (DOI: 10.1016/j.molliq.2021.117112) (abstract)
Capacitance response and concentration fluctuations close to ionic liquid-solvent demixing, C Cruz and E Lomba and A Ciach, JOURNAL OF MOLECULAR LIQUIDS, 346, 117078 (2022). (DOI: 10.1016/j.molliq.2021.117078) (abstract)
Molecular simulation of the viscosity of asymmetric dense mixtures, JP Crusius and S Delage-Santacreu and G Galliero and V Vesovic, JOURNAL OF MOLECULAR LIQUIDS, 346, 117052 (2022). (DOI: 10.1016/j.molliq.2021.117052) (abstract)
Study on effect of different surface roughness on nanofluid flow in nanochannel by using molecular dynamics simulation, YJ Qin and J Zhao and Z Liu and C Wang and H Zhang, JOURNAL OF MOLECULAR LIQUIDS, 346, 117148 (2022). (DOI: 10.1016/j.molliq.2021.117148) (abstract)
Influence of the substitution position in the tetratopic building blocks on the self-assembly process, L Baran and K Dyk and DM Kaminski and M Stankevic and W Rzysko and D Tarasewicz and T Zientarski, JOURNAL OF MOLECULAR LIQUIDS, 346, 117074 (2022). (DOI: 10.1016/j.molliq.2021.117074) (abstract)
Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors, M Reisjalali and R Manurung and P Carbone and A Troisi, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7, 294-305 (2022). (DOI: 10.1039/d1me00165e) (abstract)
Recovery of MOF-5 from Extreme High-Pressure Conditions Facilitated by a Modern Pressure Transmitting Medium, SJ Baxter and NC Burtch and JD Evans and AD Ready and AP Wilkinson and A Schneemann, CHEMISTRY OF MATERIALS, 34, 768-776 (2022). (DOI: 10.1021/acs.chemmater.1c03613) (abstract)
Molecular dynamics studies of < a >-type screw dislocation core structure polymorphism in titanium, M Poschmann and IS Winter and M Asta and DC Chrzan, PHYSICAL REVIEW MATERIALS, 6, 013603 (2022). (DOI: 10.1103/PhysRevMaterials.6.013603) (abstract)
Molecular dynamics study of thermal properties of polyamide nanocomposites reinforced with natural biofillers, S Krishna and I Sreedhar and CM Patel, MATERIALS TODAY CHEMISTRY, 23, 100756 (2022). (DOI: 10.1016/j.mtchem.2021.100756) (abstract)
Molecular Dynamics Study on the Combined Effects of the Nanostructure and Wettability of Solid Surfaces on Bubble Nucleation, WJ Zhou and YH Zhang and JJ Wei, LANGMUIR, 38, 1223-1230 (2022). (DOI: 10.1021/acs.langmuir.1c02992) (abstract)
Interfacial water asymmetry at ideal electrochemical interfaces, A Shandilya and K Schwarz and R Sundararaman, JOURNAL OF CHEMICAL PHYSICS, 156, 014705 (2022). (DOI: 10.1063/5.0076038) (abstract)
Superscalability of the random batch Ewald method, JY Liang and P Tan and Y Zhao and L Li and S Jin and L Hong and ZL Xu, JOURNAL OF CHEMICAL PHYSICS, 156, 014114 (2022). (DOI: 10.1063/5.0073424) (abstract)
Hydrodynamic slip of alkali chloride solutions in uncharged graphene nanochannels, A Kunhunni and SK Kannam and SP Sathian and BD Todd and PJ Daivis, JOURNAL OF CHEMICAL PHYSICS, 156, 014704 (2022). (DOI: 10.1063/5.0054681) (abstract)
Ultralow friction of graphene-coated silica nanoparticle film, HX Li and PS Branicio, COMPUTATIONAL MATERIALS SCIENCE, 204, 111184 (2022). (DOI: 10.1016/j.commatsci.2021.111184) (abstract)
Applied stress anisotropy effect on melting of tungsten: molecular dynamics study, D Akzhigitov and T Srymbetov and B Golman and C Spitas and ZN Utegulov, COMPUTATIONAL MATERIALS SCIENCE, 204, 111139 (2022). (DOI: 10.1016/j.commatsci.2021.111139) (abstract)
A new universal force-field for the Li2S-P2S5 system, S Ariga and T Ohkubo and S Urata and Y Imamura and T Taniguchi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 2567-2581 (2022). (DOI: 10.1039/d1cp05393k) (abstract)
Simulating the nematic-isotropic phase transition of liquid crystal model via generalized replica-exchange method, K Takemoto and Y Ishii and H Washizu and K Kim and N Matubayasi, JOURNAL OF CHEMICAL PHYSICS, 156, 014901 (2022). (DOI: 10.1063/5.0073105) (abstract)
Facile equilibration of well-entangled semiflexible bead-spring polymer melts, JD Dietz and RS Hoy, JOURNAL OF CHEMICAL PHYSICS, 156, 014103 (2022). (DOI: 10.1063/5.0072386) (abstract)
Quasi-harmonic theory for phonon thermal boundary conductance at high temperatures, PE Hopkins and JA Tomko and A Giri, JOURNAL OF APPLIED PHYSICS, 131, 015101 (2022). (DOI: 10.1063/5.0071429) (abstract)
Shock response of pre-existing spall damage in copper, PY Chen and XX Wang and P Wang and AM He, JOURNAL OF APPLIED PHYSICS, 131, 015903 (2022). (DOI: 10.1063/5.0070971) (abstract)
Multi-scale modeling of ionic electrospray emission, J Asher and ZY Huang and C Cui and JS Wang, JOURNAL OF APPLIED PHYSICS, 131, 014902 (2022). (DOI: 10.1063/5.0071483) (abstract)
Modular Approach for the Synthesis of Bottlebrush Diblock Copolymers from Poly(Glycidyl Methacrylate)-block-Poly(Vinyldimethylazlactone) Backbones, B Hu and JM Carrillo and L Collins and KS Silmore and J Keum and PV Bonnesen and YY Wang and S Retterer and R Kumar and BS Lokitz, MACROMOLECULES, 55, 488-497 (2022). (DOI: 10.1021/acs.macromol.1c01849) (abstract)
On the thermodynamics of curved interfaces and the nucleation of hard spheres in a finite system, PM de Hijes and C Vega, JOURNAL OF CHEMICAL PHYSICS, 156, 014505 (2022). (DOI: 10.1063/5.0072175) (abstract)
Effect of Microstructural Damage on the Thermomechanical Properties of Electrodes in Proton Exchange Membrane Fuel Cells, J Zheng and C Feng and PW Ming and CM Zhang, ACS APPLIED MATERIALS & INTERFACES, 14, 2918-2929 (2022). (DOI: 10.1021/acsami.1c21529) (abstract)
The role of TCP structures in glass formation of Ni50Ag50 alloys, L Hu and Z Tian and YC Liang and TH Gao and Q Chen and Q Zheng and YX Luo and Q Xie, JOURNAL OF ALLOYS AND COMPOUNDS, 897, 162743 (2022). (DOI: 10.1016/j.jallcom.2021.162743) (abstract)
Negligible contribution of inter-dot coherent modes to heat conduction in quantum-dot superlattice, C Shao and J Shiomi, MATERIALS TODAY PHYSICS, 22, 100601 (2022). (DOI: 10.1016/j.mtphys.2021.100601) (abstract)
Molecular dynamics study on the adsorption and thermal properties of paraffin in graphene, SY Wu and HD Xie and W Jiang and QY Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 186, 122436 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122436) (abstract)
Homogeneous ice nucleation rate at negative pressures: The role of the density anomaly, E Rosky and W Cantrell and TS Li and RA Shaw, CHEMICAL PHYSICS LETTERS, 789, 139289 (2022). (DOI: 10.1016/j.cplett.2021.139289) (abstract)
Faceting of {11(2)over-bar6} twin interfaces in rolled pure magnesium, R Verma and L Kral and A Ostapovets, PHILOSOPHICAL MAGAZINE, 102, 861-874 (2022). (DOI: 10.1080/14786435.2021.2022232) (abstract)
Amorphous Intergranular Film Effect on the Texture and Structural Evolution During Cold-Rolling of Nanocrystalline Ni-Zr Alloys, KV Reddy and TJ Rupert and S Pal, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 53, 1025-1034 (2022). (DOI: 10.1007/s11661-021-06574-1) (abstract)
Computational study of the dissolution of cellulose into single chains: the role of the solvent and agitation, E Bering and JO Torstensen and A Lervik and AS de Wijn, CELLULOSE, 29, 1365-1380 (2022). (DOI: 10.1007/s10570-021-04382-9) (abstract)
Nanohardness from First Principles with Active Learning on Atomic Environments, EV Podryabinkin and AG Kvashnin and M Asgarpour and II Maslenikov and DA Ovsyannikov and PB Sorokin and MY Popov and AV Shapeev, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 1109-1121 (2022). (DOI: 10.1021/acs.jctc.1c00783) (abstract)
Key Factors Governing Initial Stages of Lipid Droplet Formation, S Kim and CH Li and RV Farese and TC Walther and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 453-462 (2022). (DOI: 10.1021/acs.jpcb.1c09683) (abstract)
Refined Classical Force Field for Choline Chloride and Ethylene Glycol Mixtures over Wide Composition Range, Y Zhang and H Squire and B Gurkan and EJ Maginn, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 67, 1864-1871 (2022). (DOI: 10.1021/acs.jced.1c00841) (abstract)
Effect of graphene on the mechanical properties of metallic glasses: Insight from molecular dynamics simulation, TQ Zhao and HY Song and MR An and MX Xiao, MATERIALS CHEMISTRY AND PHYSICS, 278, 125695 (2022). (DOI: 10.1016/j.matchemphys.2022.125695) (abstract)
H-passivated nanoporous graphene membranes for CO2/N-2 separation: A reactive molecular dynamic simulation, Z Negaresh and M Fazli and SM Hashemianzadeh, JOURNAL OF MOLECULAR STRUCTURE, 1253, 132255 (2022). (DOI: 10.1016/j.molstruc.2021.132255) (abstract)
Insights from molecular dynamics simulations of albumin adsorption on hydrophilic and hydrophobic surfaces, M Moulod and S Moghaddam, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 112, 108120 (2022). (DOI: 10.1016/j.jmgm.2021.108120) (abstract)
Experimental characterization and molecular modeling of kerogen in Silurian deep gas shale from southern Sichuan Basin, China, S Huang and XH Ma and HZ Yang and JF Wu and J Zhang and SX Zhao and DL Zhang and CY Ren and L Huang, ENERGY REPORTS, 8, 1497-1507 (2022). (DOI: 10.1016/j.egyr.2021.12.056) (abstract)
Multiple Twin Boundary-Regulated Metastable Pd for Ethanol Oxidation Reaction, C Liu and Y Shen and JF Zhang and G Li and XR Zheng and XP Han and LY Xu and SZ Zhu and YA Chen and YD Deng and WB Hu, ADVANCED ENERGY MATERIALS, 12, 2103505 (2022). (DOI: 10.1002/aenm.202103505) (abstract)
Effect of lubricants on the rotational transmission between solid-state gears, HH Lin and J Heinze and A Croy and R Gutierrez and G Cuniberti, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 13, 54-62 (2022). (DOI: 10.3762/bjnano.13.3) (abstract)
From graphene to graphene oxide: the importance of extended topological defects, AJ Marsden and M Skilbeck and M Healey and HR Thomas and M Walker and RS Edwards and NA Garcia and F Vukovic and H Jabraoui and TR Walsh and JP Rourke and NR Wilson, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 2318-2331 (2022). (DOI: 10.1039/d1cp04316a) (abstract)
Multiscale Simulation of an Influenza A M2 Channel Mutant Reveals Key Features of Its Markedly Different Proton Transport Behavior, LC Watkins and WF DeGrado and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 769-776 (2022). (DOI: 10.1021/jacs.1c09281) (abstract)
Roles of Small Molecules in the Stability and Sensitivity of CL-20-Based Host-Guest Explosives under Electric Fields: A Reactive Molecular Dynamics Study, JD Zhang and W Guo, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 286-295 (2022). (DOI: 10.1021/acs.jpca.1c09409) (abstract)
Micro-spall damage and subsequent re-compaction of release melted lead under shock loading, XX Wang and TT Zhou and ZY Sun and XF Shi and HQ Sun and FG Zhang and JW Yin and AM He and P Wang, COMPUTATIONAL MATERIALS SCIENCE, 203, 111178 (2022). (DOI: 10.1016/j.commatsci.2021.111178) (abstract)
Influence of Long-Range Forces on the Transition States and Dynamics of NaCl Ion-Pair Dissociation in Water, DD Wang and RJ Zhao and JD Weeks and P Tiwary, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 545-551 (2022). (DOI: 10.1021/acs.jpcb.1c09454) (abstract)
Effect of Cage Occupancy on Stability and Decomposition of Methane Hydrate, D Kainai and DS Bai, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 492-502 (2022). (DOI: 10.1021/acs.jpcb.1c07582) (abstract)
Interlayer water structure of phyllomanganates: Insights from MD simulations of chalcophanite-group oxide dehydration, S Han and KD Kwon, GEOCHIMICA ET COSMOCHIMICA ACTA, 318, 495-509 (2022). (DOI: 10.1016/j.gca.2021.11.036) (abstract)
Anomalous solid-like necking of confined water outflow in hydrophobic nanopores, Y Gao and MZ Li and HZ Zhang and Y Zhang and WY Lu and BX Xu, MATTER, 5, 265-280 (2022). (DOI: 10.1016/j.matt.2021.11.023) (abstract)
Surpassing the stiffness-extensibility trade-off of elastomers via mastering the hydrogen-bonding clusters, Z Zhang and JC Luo and S Zhao and SR Ge and JMY Carrillo and JK Keum and C Do and SW Cheng and YY Wang and AP Sokolov and PF Cao, MATTER, 5, 237-+ (2022). (DOI: 10.1016/j.matt.2021.11.007) (abstract)
Enabling high-energy-density aqueous batteries with bond-anchored electrolytes, Y Wang and TR Wang and DJ Dong and J Xie and YP Guan and YQ Huang and J Fan and YC Lu, MATTER, 5, 162-179 (2022). (DOI: 10.1016/j.matt.2021.10.021) (abstract)
Quantifying interfacial tensions of surface nanobubbles: How far can Young's equation explain?, H Teshima and H Kusudo and C Bistafa and Y Yamaguchi, NANOSCALE, 14, 2446-2455 (2022). (DOI: 10.1039/d1nr07428h) (abstract)
Interface optimization strategy for enhancing the mechanical and thermal properties of aligned graphene/Al composite, B Hou and P Liu and AQ Wang and JP Xie, JOURNAL OF ALLOYS AND COMPOUNDS, 900, 163555 (2022). (DOI: 10.1016/j.jallcom.2021.163555) (abstract)
Simulation of nucleation and evolution process of nuclei during solidification of Ti3Al alloy, C Li and ZY Hou and Y Niu and QH Gao and Z Wang and JG Wang and PF Zou, ACTA PHYSICA SINICA, 71, 016101 (2022). (DOI: 10.7498/aps.71.20211415) (abstract)
Interaction and dynamics of two nanodroplets separated by monolayer graphene, LJ Li and QQ Cao, JOURNAL OF MOLECULAR LIQUIDS, 345, 116987 (2022). (DOI: 10.1016/j.molliq.2021.116987) (abstract)
Molecular dynamics simulation of molten strontium chloride based on deep potential, D Guo and J Zhao and WS Liang and GM Lu, JOURNAL OF MOLECULAR LIQUIDS, 348, 118380 (2022). (DOI: 10.1016/j.molliq.2021.118380) (abstract)
The sp2-sp3 transition and shear slipping dominating the compressive deformation of diamond-like carbon, YF Yu and X Zhang and SW Yin and LC Bai and ZS Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 577, 121318 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121318) (abstract)
Evidence of negative thermal expansion in supercooled tantala, F Puosi and F Fidecaro and S Capaccioli and D Pisignano and D Leporini, JOURNAL OF NON-CRYSTALLINE SOLIDS, 577, 121308 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121308) (abstract)
In Silico Generation of a Topologically Diverse Zeolite-Templated Carbon Library, JS Wu and KX Zhang and H Yoo and Y Lee, CRYSTAL GROWTH & DESIGN, 22, 123-130 (2022). (DOI: 10.1021/acs.cgd.1c00620) (abstract)
Crystallographic-orientation-dependence plasticity of niobium under shock compressions, P Li and YF Huang and K Wang and SF Xiao and L Wang and SL Yao and WJ Zhu and WY Hu, INTERNATIONAL JOURNAL OF PLASTICITY, 150, 103195 (2022). (DOI: 10.1016/j.ijplas.2021.103195) (abstract)
Temperature-dependent deformation in silver-particle-covered copper nanowires by molecular dynamics simulation, PT Li and YQ Yang and V Koval and X Luo and JX Chen and W Zhang and EE Lin and BW Wang and HX Yan, JOURNAL OF MATERIOMICS, 8, 68-78 (2022). (DOI: 10.1016/j.jmat.2021.05.005) (abstract)
Structure and Pore Size Distribution in Nanoporous Carbon, YZ Wang and ZY Fan and P Qian and T Ala-Nissila and MA Caro, CHEMISTRY OF MATERIALS, 34, 617-628 (2022). (DOI: 10.1021/acs.chemmater.1c03279) (abstract)
An evaluation of the capacitive behavior of supercapacitors as a function of the radius of cations using simulations with a constant potential method, AJP Neto and DAC da Silva and VA Goncalves and H Zanin and RG Freitas and EE Fileti, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 3280-3288 (2022). (DOI: 10.1039/d1cp04350a) (abstract)
Thermal conductivity of Thue-Morse and double-period quasiperiodic graphene-hBN superlattices, IM Felix and LFC Pereira, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 186, 122464 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122464) (abstract)
A brute-force code searching for cell of non-identical displacement for CSL grain boundaries and interfaces, YS Xie and K Shibata and T Mizoguchi, COMPUTER PHYSICS COMMUNICATIONS, 273, 108260 (2022). (DOI: 10.1016/j.cpc.2021.108260) (abstract)
High interfacial thermal conductance across heterogeneous GaN/graphene interface, D Wu and H Ding and ZQ Fan and PZ Jia and HQ Xie and XK Chen, APPLIED SURFACE SCIENCE, 581, 152344 (2022). (DOI: 10.1016/j.apsusc.2021.152344) (abstract)
Melting and pre-melting of two-dimensional crystalline SiC nanoribbons, VV Hoang, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 137, 115012 (2022). (DOI: 10.1016/j.physe.2021.115012) (abstract)
Synergistic effects of twin boundary and phase boundary for enhancing ultimate strength and ductility of lamellar TiAl single crystals, HG Xiang and WL Guo, INTERNATIONAL JOURNAL OF PLASTICITY, 150, 103197 (2022). (DOI: 10.1016/j.ijplas.2021.103197) (abstract)
Platinum nanoparticle compression: Combining in situ TEM and atomistic modeling, IPM Espinosa and S Azadehranjbar and RK Ding and AJ Baker and TDB Jacobs and A Martini, APPLIED PHYSICS LETTERS, 120, 013101 (2022). (DOI: 10.1063/5.0078035) (abstract)
Thermal conductivity enhancement of phase change material with charged nanoparticle: A molecular dynamics simulation, CY Zhao and YB Tao and YS Yu, ENERGY, 242, 123033 (2022). (DOI: 10.1016/j.energy.2021.123033) (abstract)
High-Strength, Microporous, Two-Dimensional Polymer Thin Films with Rigid Benzoxazole Linkage, KA Miller and LB Alemany and S Roy and QQ Yan and PG Demingos and CV Singh and S Alahakoon and E Egap and EL Thomas and PM Ajayan, ACS APPLIED MATERIALS & INTERFACES, 14, 1861-1873 (2022). (DOI: 10.1021/acsami.1c17501) (abstract)
The mechanism of plasticity and phase transition in iron single crystals under cylindrically divergent shock loading, JY Tan and ZY Jian and SF Xiao and XF Li and K Wang and L Wang and BW Huang and HQ Deng and WJ Zhu and WY Hu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 217, 107032 (2022). (DOI: 10.1016/j.ijmecsci.2021.107032) (abstract)
Designing high performance polymer nanocomposites by incorporating robustness-controlled polymeric nanoparticles: insights from molecular dynamics, GY Hou and S Li and J Liu and YX Weng and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 2813-2825 (2022). (DOI: 10.1039/d1cp04254h) (abstract)
Disordered carbon coating free Li0.2375La0.5875TiO3: a superior perovskite anode material for high power long-life lithium-ion batteries, KS Dai and QY Wang and YT Xie and M Shui and J Shu, JOURNAL OF MATERIALS SCIENCE, 57, 2825-2838 (2022). (DOI: 10.1007/s10853-021-06713-4) (abstract)
Annealing metallic glasses above T-g in order to accelerate the relaxation process in molecular dynamics simulations, D Sopu and X Yuan and J Eckert, APPLIED PHYSICS LETTERS, 120, 011904 (2022). (DOI: 10.1063/5.0073204) (abstract)
Formation and Anisotropic Mechanical Behavior of Stacking Fault Tetrahedron in Ni and CoCrFeNiMn High-Entropy Alloy, S Hu and T Fu and QH Liang and SY Weng and X Chen and YB Zhao and XH Peng, FRONTIERS IN MATERIALS, 8, 813382 (2022). (DOI: 10.3389/fmats.2021.813382) (abstract)
Wetting and electro-wetting behaviors of Bmim Bf(4) ionic liquid droplet on lyophobic and lyophilic solid substrates, FH Song and JY Xue and B Ma and J Fan and YC Wang and YH Jiang, JOURNAL OF MOLECULAR LIQUIDS, 347, 118405 (2022). (DOI: 10.1016/j.molliq.2021.118405) (abstract)
The investigation of Fe3O4 atomic aggregation in a nanochannel in the presence of magnetic field: Effects of nanoparticles distance center of mass, temperature and total energy via molecular dynamics approach, XL Liu and MA Fagiry and SM Sajadi and RA Almasri and A Karimipour and ZX Li and D Baleanu and F Ghaemi, JOURNAL OF MOLECULAR LIQUIDS, 348, 118400 (2022). (DOI: 10.1016/j.molliq.2021.118400) (abstract)
Ring structure characterization of nanoporous carbon materials prepared by thermal conversion of fullerenes: Insights from ReaxFF molecular dynamics simulations, SS Li and F Bian and XY Meng and D Zhai and HW Yang and GW Qin, CARBON, 189, 484-492 (2022). (DOI: 10.1016/j.carbon.2021.12.090) (abstract)
Dynamics and structural transformations of carbon onion-like structures under high-velocity impacts, ML Pereira and WF da Cunha and RT de Sousa and GDA Nze and DS Galva and JL Ribeiro, CARBON, 189, 422-429 (2022). (DOI: 10.1016/j.carbon.2021.12.064) (abstract)
Heat Conduction Theory Including Phonon Coherence, ZW Zhang and YY Guo and M Bescond and J Chen and M Nomura and S Volz, PHYSICAL REVIEW LETTERS, 128, 015901 (2022). (DOI: 10.1103/PhysRevLett.128.015901) (abstract)
Structure and dynamics behavior during the glass transition of the polyisoprene in the presence of pressure: A molecular dynamics simulation, W Sun and HY Wu and YL Luo and B Li and LX Mao and XY Zhao and LQ Zhang and YY Gao, POLYMER, 238, 124433 (2022). (DOI: 10.1016/j.polymer.2021.124433) (abstract)
Nucleation kinetics of the beta'' precipitate in dilute Mg-Y alloys: A kinetic Monte Carlo study, HT Liao and H Kimizuka and A Ishii and JP Du and S Ogata, SCRIPTA MATERIALIA, 210, 114480 (2022). (DOI: 10.1016/j.scriptamat.2021.114480) (abstract)
Molecular dynamics simulations of ionic liquid/poly(vinylidene fluoride) systems: Ion transport with different anions, MH Qu and SS Li and J Chen and YQ Xiao and JJ Xiao, SOLID STATE IONICS, 375, 115798 (2022). (DOI: 10.1016/j.ssi.2021.115798) (abstract)
Mechanical Properties of All MoS2 Monolayer Heterostructures: Crack Propagation and Existing Notch Study, RK Zahedi and N Alajlan and HK Zahedi and T Rabczuk, CMC-COMPUTERS MATERIALS & CONTINUA, 70, 4635-4655 (2022). (DOI: 10.32604/cmc.2022.017682) (abstract)
A Multiscale Simulation Approach for the Mechanical Response of Copper/Nickel Nanofoams With Experimental Validation, H Ke and A Loaiza and AG Jimenez and DF Bahr and I Mastorakos, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 144, 011011 (2022). (DOI: 10.1115/1.4051806) (abstract)
Mechanical Enhancement of Graded Nanoporous Structure, LJ He and N Abdolrahim, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 144, 011007 (2022). (DOI: 10.1115/1.4051470) (abstract)
Mechanical Properties and Strain Transfer Behavior of Molybdenum Ditelluride (MoTe2) Thin Films, SA Chowdhury and K Inzani and T Pena and A Dey and SM Wu and SM Griffin and H Askari, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 144, 011006 (2022). (DOI: 10.1115/1.4051306) (abstract)
Composite entanglement topology and extensional rheology of symmetric ring-linear polymer blends, TC O'Connor and T Ge and GS Grest, JOURNAL OF RHEOLOGY, 66, 49-65 (2022). (DOI: 10.1122/8.0000319) (abstract)
Anisotropic strength behavior of single-crystal TATB, MP Kroonblawd and BA Steele and MD Nelms and LE Fried and RA Austin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 014004 (2022). (DOI: 10.1088/1361-651X/ac3ca4) (abstract)
A quantitative criterion for predicting solid-state disordering during biaxial, high strain rate deformation, MF Becker and D Kovar, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 015006 (2022). (DOI: 10.1088/1361-651X/ac3cca) (abstract)
Adsorption and desorption behavior of titanium-decorated polycrystalline graphene toward hydrogen storage: a molecular dynamics study, N Luhadiya and SI Kundalwal and SK Sahu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 49 (2022). (DOI: 10.1007/s00339-021-05194-1) (abstract)
Surface lattice Green's functions for high-entropy alloys, WG Nohring and J Griesser and P Dondl and L Pastewka, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 015007 (2022). (DOI: 10.1088/1361-651X/ac3ca2) (abstract)
Dislocation-Limited Thermal Conductivity in LiF: Revisiting Perturbative Models, L Lindsay and R Hanus and CA Polanco, JOM, 74, 547-555 (2022). (DOI: 10.1007/s11837-021-05061-7) (abstract)
Reduction Mechanism of Solid Electrolyte Interphase Formation on Lithium Metal Anode: Fluorine-Rich Electrolyte, Y Wu and QT Sun and Y Liu and PP Yu and BY Ma and H Yang and M Xie and T Cheng, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 169, 010503 (2022). (DOI: 10.1149/1945-7111/ac44bc) (abstract)
Polymorph selection of magnesium under different pressures: A simulation study, W Liu and BQ Wu and ZA Tian and YF Mo and TF Xi and ZY Wan and RS Liu and HR Liu, CHINESE PHYSICS B, 31, 016103 (2022). (DOI: 10.1088/1674-1056/ac2e5e) (abstract)
Nanobubble capillary force between parallel plates, E Bird and Z Liang, PHYSICS OF FLUIDS, 34, 013301 (2022). (DOI: 10.1063/5.0075962) (abstract)
Uniaxial tensile deformation and fracture process of structures forming by unsaturated intercalation of amine molecule into C-S-H gel, DW Sun and Y Zheng and JH Yan and YL Wang and JF Wang and ZM Wang and ZR Chen and YF Cai and SP Cui and MZ Lan and ZY Wang, JOURNAL OF MOLECULAR MODELING, 28, 29 (2022). (DOI: 10.1007/s00894-021-04998-5) (abstract)
Molecular dynamic simulations of plasticity and phase transition in Mg polycrystalline under shock compression, ZY Jian and YC Chen and SF Xiao and L Wang and XF Li and K Wang and HQ Deng and WY Hu, APPLIED PHYSICS EXPRESS, 15, 015503 (2022). (DOI: 10.35848/1882-0786/ac43e3) (abstract)
Size-selective characterization of porous media via tortuous network analysis, BK Ryu and RN Zia, JOURNAL OF RHEOLOGY, 66, 219-233 (2022). (DOI: 10.1122/8.0000359) (abstract)
Construction and mechanism analysis on nanoscale thermal cloak by in- situ annealing silicon carbide film, J Zhang and HC Zhang and ZL Huang and WB Sun and YY Li, CHINESE PHYSICS B, 31, 014402 (2022). (DOI: 10.1088/1674-1056/ac2809) (abstract)
Mechanism of microweld formation and breakage during Cu-Cu wire bonding investigated by molecular dynamics simulation, BK Gu and SN Shen and H Li, CHINESE PHYSICS B, 31, 016101 (2022). (DOI: 10.1088/1674-1056/ac0e24) (abstract)
Molecular dynamics study of nanoscale droplets impacting on textured substrates of variable wettability, LJ Sun and JX Pan and X Wang and DW Jing, PHYSICS OF FLUIDS, 34, 012005 (2022). (DOI: 10.1063/5.0074573) (abstract)
The Impact of the Surface Modification on Tin-Doped Indium Oxide Nanocomposite Properties, A Fattahi and P Koohsari and MS Lakmehsari and K Ghandi, NANOMATERIALS, 12, 155 (2022). (DOI: 10.3390/nano12010155) (abstract)
Transverse effect on liquid viscosity: A many-body dissipative particle dynamics simulation study, LZ Ren and HB Hu and LY Bao and L Xie and J Wen, PHYSICS OF FLUIDS, 34, 012006 (2022). (DOI: 10.1063/5.0076121) (abstract)
Unified Nanotechnology Format: One Way to Store Them All, D Kutak and E Poppleton and HC Miao and P Sulc and I Barisic, MOLECULES, 27, 63 (2022). (DOI: 10.3390/molecules27010063) (abstract)
Dynamics of Antimicrobial Peptide Encapsulation in Carbon Nanotubes: The Role of Hydroxylation, MZ Dehaghani and F Yousefi and F Seidi and SM Sajadi and N Rabiee and S Habibzadeh and A Esmaeili and AH Mashhadzadeh and C Spitas and E Mostafavi and MR Saeb, INTERNATIONAL JOURNAL OF NANOMEDICINE, 17, 125-136 (2022). (DOI: 10.2147/IJN.S335380) (abstract)
A multi-scale method for complex flows of non-Newtonian fluids, F Tedeschi and GG Giusteri and L Yelash and M Lukacova-Medvid'ova, MATHEMATICS IN ENGINEERING, 4 (2022). (DOI: 10.3934/mine.2022050) (abstract)
Evaluation of Radiation Resistance of Polystyrene Using Molecular Dynamics Simulation, YH Yeon and H Shim and JH Park and NH Lee and JY Park and MS Chae and JH Mun and JH Lee and HJ Gwon, MATERIALS, 15, 346 (2022). (DOI: 10.3390/ma15010346) (abstract)
Fabrication of Nanopore in MoS2-Graphene vdW Heterostructure by Ion Beam Irradiation and the Mechanical Performance, X Wu and RX Yang and XY Chen and W Liu, NANOMATERIALS, 12, 196 (2022). (DOI: 10.3390/nano12020196) (abstract)
Generation of laser-driven flyer dominated by shock-induced shear bands: A molecular dynamics simulation study, DS Geng and DY Liu and JY Lu and C Chen and JY Wu and SZ Li and L Chen, CHINESE PHYSICS B, 31, 024101 (2022). (DOI: 10.1088/1674-1056/ac2f2d) (abstract)
Solar Wind Ion Sputtering of Sodium from Silicates Using Molecular Dynamics Calculations of Surface Binding Energies, LS Morrissey and OJ Tucker and RM Killen and S Nakhla and DW Savin, ASTROPHYSICAL JOURNAL LETTERS, 925, L6 (2022). (DOI: 10.3847/2041-8213/ac42d8) (abstract)
Simulating the Hydrodynamic Conditions of the Human Ascending Colon: A Digital Twin of the Dynamic Colon Model, M Schuett and C O'Farrell and K Stamatopoulos and CL Hoad and L Marciani and S Sulaiman and MJH Simmons and HK Batchelor and A Alexiadis, PHARMACEUTICS, 14, 184 (2022). (DOI: 10.3390/pharmaceutics14010184) (abstract)
Molecular Dynamics Simulation on Behaviors of Water Nanodroplets Impinging on Moving Surfaces, H Zhang and L Pan and XQ Xie, NANOMATERIALS, 12, 247 (2022). (DOI: 10.3390/nano12020247) (abstract)
An Investigation towards Coupling Molecular Dynamics with Computational Fluid Dynamics for Modelling Polymer Pyrolysis, TBY Chen and IMD Cordeiro and ACY Yuen and W Yang and QN Chan and J Zhang and SCP Cheung and GH Yeoh, MOLECULES, 27, 292 (2022). (DOI: 10.3390/molecules27010292) (abstract)
Growth and Deformation Simulation of Aluminum Bronze Grains Produced by Electron Beam Additive Manufacturing, AY Nikonov and DV Lychagin and AA Bibko and OS Novitskaya, METALS, 12, 114 (2022). (DOI: 10.3390/met12010114) (abstract)
Orientation-dependent shock compression behavior of non-porous/porous NiTi shape memory alloy: An atomic scale study, X Chen and ZW Wu and X Tang and HJ Hu and S Lu and HP Zheng, MATERIALS TODAY COMMUNICATIONS, 30, 103114 (2022). (DOI: 10.1016/j.mtcomm.2021.103114) (abstract)
Exploring High-Pressure Transformations in Low-Z (H-2, Ne) Hydrates at Low Temperatures, PHBB Carvalho and A Mace and IM Nangoi and AA Leitao and CA Tulk and JJ Molaison and O Andersson and AP Lyubartsev and U Haeussermann, CRYSTALS, 12, 9 (2022). (DOI: 10.3390/cryst12010009) (abstract)
Sliding Dynamics of Ring Chains on Two Asymmetric/Symmetric Chains in a Simple Slide-Ring Gel, JX Wu and FC Guo and K Li and LX Zhang, POLYMERS, 14, 79 (2022). (DOI: 10.3390/polym14010079) (abstract)
Survey of Grain Boundary Energies in Tungsten and Beta-Titanium at High Temperature, H He and SY Ma and SQ Wang, MATERIALS, 15, 156 (2022). (DOI: 10.3390/ma15010156) (abstract)
Better Data Labelling With EMBLEM (and how that Impacts Defect Prediction), H Tu and Z Yu and T Menzies, IEEE TRANSACTIONS ON SOFTWARE ENGINEERING, 48, 278-294 (2022). (DOI: 10.1109/TSE.2020.2986415) (abstract)
Molecular Dynamic (MD) Simulations of Organic Modified Montmorillonite, S Cukrowicz and P Goj and P Stoch and A Bobrowski and B Tyliszczak and B Grabowska, APPLIED SCIENCES-BASEL, 12, 314 (2022). (DOI: 10.3390/app12010314) (abstract)
Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal-Water Interactions, S Yu and RZ Chu and X Li and GG Wu and XL Meng, ENTROPY, 24, 71 (2022). (DOI: 10.3390/e24010071) (abstract)
Dynamics of Brownian Janus rods at a liquid-liquid interface, MT Hossain and ID Gates and G Natale, PHYSICS OF FLUIDS, 34, 012117 (2022). (DOI: 10.1063/5.0076148) (abstract)
Effects of Grain Boundary Angles on Initial Deformation of 304 Austenitic Stainless Steel under Nanoindentation: A Molecular Dynamics Simulation, LL Yang and K Sun and WX Peng and XJ Li and L Zhang, CRYSTALS, 12, 58 (2022). (DOI: 10.3390/cryst12010058) (abstract)
ANALYSIS OF SUBCRITICAL TO SUPERCRITICAL TRANSITION OF N-HEPTANE/ETHANOL BLENDS BY MOLECULAR DYNAMICS SIMULATION, RT He and YP Fu and J He and P Yi and T Li, ATOMIZATION AND SPRAYS, 32, 87-106 (2022). (abstract)
Terminal velocities and vortex dynamics of weakly compressible Rayleigh-Taylor Instability, YLZ Zhou and SF Zou and YD Pu and QX Xue and H Liu, AIP ADVANCES, 12, 015325 (2022). (DOI: 10.1063/5.0079996) (abstract)
Fast inertial relaxation engine in the CRYSTAL code, C Ribaldone and S Casassa, AIP ADVANCES, 12, 015323 (2022). (DOI: 10.1063/5.0082185) (abstract)
Predicting the Mechanical Response of Polyhydroxyalkanoate Biopolymers Using Molecular Dynamics Simulations, KK Bejagam and NS Gupta and KS Lee and CN Iverson and BL Marrone and G Pilania, POLYMERS, 14, 345 (2022). (DOI: 10.3390/polym14020345) (abstract)
BIOMECHANICS OF THE ANTERIOR CRUCIATE LIGAMENT UNDER SIMULATED MOLECULAR DEGRADATION, M Adouni and A Gouissem and F Al Khatib and A Eilaghi, EUROPEAN CELLS & MATERIALS, 43, 22-38 (2022). (DOI: 10.22203/eCM.v043a04) (abstract)
Nonlinear electrohydrodynamic ion transport in graphene nanopores, XW Jiang and CX Zhao and YC Noh and Y Xu and YA Chen and FF Chen and LP Ma and WC Ren and NR Aluru and JD Feng, SCIENCE ADVANCES, 8, eabj2510 (2022). (DOI: 10.1126/sciadv.abj2510) (abstract)
Molecular dynamics study of the fracture of single layer buckled silicon monosulfide and germanium selenide, MQ Le, ARCHIVES OF MECHANICS, 74, 3-12 (2022). (DOI: 10.24423/aom.3871) (abstract)
Self-Assembly Behaviors and Flow Properties of Amphiphiles by Mesoscale Simulations with Hydrodynamic Interactions, Y Kobayashi, NIHON REOROJI GAKKAISHI, 50, 31-36 (2022). (DOI: 10.1678/rheology.50.31) (abstract)
Temperature Dependence of Solid-Liquid Interfacial Energy for Pure Metals by Metadynamics-Based Simulations, K Ueno and S Fukuhara and Y Shibuta, MATERIALS TRANSACTIONS, 63, 209-216 (2022). (DOI: 10.2320/matertrans.MT-M2021156) (abstract)
Interaction of Carbon and Extended Defects in alpha-Fe Studied by First-Principles Based Interatomic Potential, TD Pham and TQ Nguyen and T Terai and Y Shibutani and M Sugiyama and K Sato, MATERIALS TRANSACTIONS, 63, 475-483 (2022). (DOI: 10.2320/matertrans.MT-M2021240) (abstract)
Molecular Dynamics Simulation of the Effect of Cementite Decomposition on Yield Phenomena in Pearlite Microstructure, T Shimokawa and T Oto and T Niiyama, ISIJ INTERNATIONAL, 62, 343-352 (2022). (DOI: 10.2355/isijinternational.ISIJINT-2021-357) (abstract)
Structural Universalities in a Two-Dimensional Yukawa Fluid, BA Klumov, JETP LETTERS, 115, 108-113 (2022). (DOI: 10.1134/S0021364022020059) (abstract)
Interatomic Interaction at the Aluminum-Fullerene C-60 Interface, VV Reshetnyak and OB Reshetnyak and AV Aborkin and AV Filippov, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 134, 69-84 (2022). (DOI: 10.1134/S1063776122010101) (abstract)
Thermal transport in Bi2Te3-PbTe segmented thermoelectric nanofilms, YX Ni and B Sun and J Li and S Hu and HG Zhang and H Wang and HY Wang and S Volz, CHINESE JOURNAL OF PHYSICS, 75, 199-205 (2022). (DOI: 10.1016/j.cjph.2021.11.032) (abstract)
Study of the Activation Barrier of Crystallization of a Metastable Liquid Using Metadynamics, EO Rozanov and SP Protsenko and VG Baidakov, PHYSICS OF THE SOLID STATE, 64, 22-25 (2022). (DOI: 10.1134/S1063783422010176) (abstract)
Evolving dislocation cores at Twin Boundaries: Theory of CRSS Elevation, JA Krogstad and H Sehitoglu and OK Celebi and ASK Mohammed, INTERNATIONAL JOURNAL OF PLASTICITY, 148, 103141 (2022). (DOI: 10.1016/j.ijplas.2021.103141) (abstract)
Effect of chirality and defects on tensile behavior of carbon nanotubes and graphene: Insights from molecular dynamics, D Bedi and S Sharma and SK Tiwari, DIAMOND AND RELATED MATERIALS, 121, 108769 (2022). (DOI: 10.1016/j.diamond.2021.108769) (abstract)
Discussion on molecular dynamics (MD) simulations of the asphalt materials, H Yao and JF Liu and M Xu and J Ji and QL Dai and ZP You, ADVANCES IN COLLOID AND INTERFACE SCIENCE, 299, 102565 (2022). (DOI: 10.1016/j.cis.2021.102565) (abstract)
Critical role of surficial activity in the sintering process of TiO2 nanoparticles by molecular dynamics simulation, HZ Yang and BY Sun and YF Zhu and DQ Yin and JY Yao, POWDER TECHNOLOGY, 398, 117071 (2022). (DOI: 10.1016/j.powtec.2021.117071) (abstract)
Investigation on sintering processes and mechanical properties of Ti-Ta alloys by molecular dynamics simulation., CH Liu and XJ Zhu and XM Li and QSJ Shi, POWDER TECHNOLOGY, 398, 117069 (2022). (DOI: 10.1016/j.powtec.2021.117069) (abstract)
Anisotropic deformation behavior of 11(2)over-bar0, 10(1)over-bar0 and 0001-textured nanocrystalline titanium, L Chang and ZL Tao and SS Yang and XR Liu and CY Zhou, RESULTS IN PHYSICS, 32, 105099 (2022). (DOI: 10.1016/j.rinp.2021.105099) (abstract)
Auxetic properties of a newly proposed gamma-graphyne-like material, R Paupitz and TJ da Silva and MJ Caldas and DS Galvao and AF Fonseca, CHEMICAL PHYSICS LETTERS, 787, 139220 (2022). (DOI: 10.1016/j.cplett.2021.139220) (abstract)
EFFECT OF Al2O3-RO RATIO ON THE STRUCTURE AND PROPERTIES OF ALKALINE EARTH ALUMINOSILICATE GLASS BASED ON THE MOLECULAR DYNAMICS SIMULATION, SY Yang and S Li and GX Gu and Y Cao and Y Qu and FY Zhao and YL Yue and JF Kang, CERAMICS-SILIKATY, 66, 137-147 (2022). (DOI: 10.13168/cs.2022.0008) (abstract)
Numerical and experimental analysis of additively manufactured particle dampers at low frequencies, HH Guo and K Ichikawa and H Sakai and H Zhang and XP Zhang and K Tsuruta and K Makihara and A Takezawa, POWDER TECHNOLOGY, 396, 696-709 (2022). (DOI: 10.1016/j.powtec.2021.11.029) (abstract)
Structure Determination of the delta-MgCl2 Support in Ziegler-Natta Catalysts, T Wada and G Takasao and M Terano and P Chamniingkwan and T Taniike, JOURNAL OF THE JAPAN PETROLEUM INSTITUTE, 65, 88-96 (2022). (DOI: 10.1627/jpi.65.88) (abstract)
A newly developed interatomic potential of Nb-Al-Ti ternary systems for high-temperature applications, HG Xiang and WL Guo, ACTA MECHANICA SINICA, 38, 121451 (2022). (DOI: 10.1007/s10409-022-09007-x) (abstract)
Examining the effect of flake orientation on the hydrophilicity of MoS2 by molecular simulations, YH Zhu and P Sreeramagiri and G Balasubramanian, CHEMICAL PHYSICS LETTERS, 787, 139271 (2022). (DOI: 10.1016/j.cplett.2021.139271) (abstract)
Defect Interactions between Screw Dislocations and Coherent Twin Boundaries in Several fcc Materials, L Li and LJ Liu and Y Shibutani, MATERIALS TRANSACTIONS, 63, 829-834 (2022). (DOI: 10.2320/matertrans.MT-M2022017) (abstract)
CONTINUUM MODEL AND NUMERICAL METHOD FOR DISLOCATION STRUCTURE AND ENERGY OF GRAIN BOUNDARIES, XX Qin and YJ Gu and LC Zhang and Y Xiang, MULTISCALE MODELING & SIMULATION, 20, 323-348 (2022). (DOI: 10.1137/20M1366782) (abstract)
Transport in Lithium Garnet Oxides as Revealed by Atomistic Simulations, W Lai, ANNUAL REVIEW OF MATERIALS RESEARCH, 52, 305-330 (2022). (DOI: 10.1146/annurev- matsci-081720-115334 matsci-081720-115334) (abstract)
The influence of temperature and strain rate on the mechanical properties of graphene-like C4N3 structure, AE Senturk, JOURNAL OF THE FACULTY OF ENGINEERING AND ARCHITECTURE OF GAZI UNIVERSITY, 37, 1483-1491 (2022). (DOI: 10.17341/gazimmfd.761601) (abstract)
QUANTUM CORRECTION-BASED MOLECULAR DYNAMICS INVESTIGATION OF THERMAL TRANSPORT IN 2D SINGLE-LAYER C3B AND C3N, LT Xiong and JF Wang and HQ Xie and ZX Guo, HEAT TRANSFER RESEARCH, 53, 41-60 (2022). (abstract)
ChemChaste: Simulating spatially inhomogeneous biochemical reaction- diffusion systems for modeling cell-environment feedbacks, CGM Johnson and AG Fletcher and OS Soyer, GIGASCIENCE, 11, giac051 (2022). (DOI: 10.1093/gigascience/giac051) (abstract)
A polymer-tethered particle confined in a slit, T Staszewski and M Borowko, CONDENSED MATTER PHYSICS, 25, 33604 (2022). (DOI: 10.5488/CMP.25.33604) (abstract)
Investigation of the Thermal Transport Properties Across Van der Waals Interfaces of 2D Materials, O Kaya and N Donmezer, IEEE TRANSACTIONS ON NANOTECHNOLOGY, 21, 592-597 (2022). (DOI: 10.1109/TNANO.2022.3179329) (abstract)
Molecular Dynamics Simulation of Thermomechanical Properties of Hollow Palladium Nanoparticle Pairs during Additive Manufacturing, LF Lai and DM Lu and JM Lu, SENSORS AND MATERIALS, 34, 3911-3921 (2022). (DOI: 10.18494/SAM4030) (abstract)
Controlled Mass Transportation on Nanotubes by Strain and Thermal Gradient: A Molecular Dynamics Study, RL Zhang and SY Li and YL Li and MF Wang, JOURNAL OF NANO RESEARCH, 74, 97-107 (2022). (DOI: 10.4028/p-wj60p1) (abstract)
Application of Molecular Dynamics Calculations to Elucidation of the Mechanism of Hydrogen-Induced Crack Initiation in Fracture Toughness Tests Using Tempered Martensitic Steels, K Matsubara, ISIJ INTERNATIONAL, 62, 2107-2117 (2022). (DOI: 10.2355/isijinternational.ISIJINT-2022-153) (abstract)
EFFECT OF THE CaO-MgO-Al2O3-SiO2 GLASS COMPOSITION ON THE MICROSTRUCTURE AND RHEOLOGICAL PROPERTIES FROM A MOLECULAR DYNAMICS SIMULATION, GX Gu and S Li and X Liu and SY Yang and Y Cao and Y Qu and XM Liang and XJ Chen and YL Yue and JF Kang, CERAMICS-SILIKATY, 66, 480-488 (2022). (DOI: 10.13168/cs.2022.0044) (abstract)
EFFECTS OF TEMPERATURE ON THE INTERACTION OF WATER AND OIL COMPONENTS ON THE CARBONATED PORE WALL: MOLECULAR DYNAMICS SIMULATION STUDY, S Abdolahi and F Rashidi and R Miri, JOURNAL OF POROUS MEDIA, 25, 83-107 (2022). (DOI: 10.1615/JPorMedia.2022044472) (abstract)
A 3D-Simulation and Experimental Study of the Fluid Flow Around a Nano- Step Structure Formed by UV-NIL, T Ando and Y Honda and T Yanagawa and N Unno and J Taniguchi and SI Satake, JOURNAL OF PHOTOPOLYMER SCIENCE AND TECHNOLOGY, 35, 111-116 (2022). (abstract)
Exploring the mechanical properties of two-dimensional carbon-nitride polymer nanocomposites by molecular dynamics simulations, QH Zhang and B Mortazavi and XY Zhuang and F Aldakheel, COMPOSITE STRUCTURES, 281, 115004 (2022). (DOI: 10.1016/j.compstruct.2021.115004) (abstract)
Molecular dynamics study of the effects of static and oscillating electric fields in ovalbumin, WA Muller and JR Sarkis and LDF Marczak and R Muniz, INNOVATIVE FOOD SCIENCE & EMERGING TECHNOLOGIES, 75, 102911 (2022). (DOI: 10.1016/j.ifset.2021.102911) (abstract)
Molecular level study of carbon isotope fractionation in Knudsen number flows induced by thermo-osmosis, G Wang and YW Ma and W Chen, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 174 (2022). (DOI: 10.1016/j.ijthermalsci.2021.107441) (abstract)
A 1.9-V all-organic battery-supercapacitor hybrid device with high rate capability and wide temperature tolerance in a metal-free water-in-salt electrolyte, HH Tsai and TJ Lin and B Vedhanarayanan and CC Tsai and TY Chen and XB Ji and TW Lin, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 612, 76-87 (2022). (DOI: 10.1016/j.jcis.2021.12.124) (abstract)
Examining the Ensembles of Amyloid-beta Monomer Variants and Their Propensities to Form Fibers Using an Energy Landscape Visualization Method, MN Sanches and K Knapp and AB Oliveira and PG Wolynes and JN Onuchic and VBP Leite, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 93-99 (2022). (DOI: 10.1021/acs.jpcb.1c08525) (abstract)
The effects of multiparticle interactions on the aggregation of asphaltenes, IV Kopanichuk and KP Santo and AM Vishnyakov, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 636, 128026 (2022). (DOI: 10.1016/j.colsurfa.2021.128026) (abstract)
Structural Color Production in Melanin-Based Disordered Colloidal Nanoparticle Assemblies in Spherical Confinement, A Patil and CM Heil and B Vanthournout and M Bleuel and S Singla and ZY Hu and NC Gianneschi and MD Shawkey and SK Sinha and A Jayaraman and A Dhinojwala, ADVANCED OPTICAL MATERIALS, 10, 2102162 (2022). (DOI: 10.1002/adom.202102162) (abstract)
Controlling Degradation and Erosion of Polymer Networks: Insights from Mesoscale Modeling, V Palkar and O Kuksenok, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 336-346 (2022). (DOI: 10.1021/acs.jpcb.1c09570) (abstract)
Ab Initio Molecular Dynamics Assessment on the Mixed Ionic-Electronic Transport for Crystalline Poly(3-Hexylthiophene) Using Full Explicit Lithium-Based Dopants and Additives, D Mombru and M Romero and R Faccio and AW Mombru, MACROMOLECULES, 55, 113-124 (2022). (DOI: 10.1021/acs.macromol.1c02009) (abstract)
Effects of thickness and orientation on electromechanical properties of gallium nitride nanofilm: A multiscale insight, F Wang and L Li and HS Tang and YJ Hu, COMPUTATIONAL MATERIALS SCIENCE, 203, 111122 (2022). (DOI: 10.1016/j.commatsci.2021.111122) (abstract)
Solvation of gold nanoparticles passivated with functionalized alkylthiols: A molecular dynamics study, S Prasad and M Gupta, JOURNAL OF MOLECULAR LIQUIDS, 347, 118342 (2022). (DOI: 10.1016/j.molliq.2021.118342) (abstract)
Quantitative Characterization of the Thermally Driven Alloying State in Ternary Ir-Pd-Ru Nanoparticles, XQ Tran and K Aso and T Yamamoto and WH Yang and Y Kono and K Kusada and DS Wu and H Kitagawa and S Matsumura, ACS NANO, 16, 1612-1624 (2022). (DOI: 10.1021/acsnano.1c10414) (abstract)
Mathematical Classification and Rheological Properties of Ring Catenane Structures, K Hagita and T Murashima and N Sakata, MACROMOLECULES, 55, 166-177 (2022). (DOI: 10.1021/acs.macromol.1c01705) (abstract)
Molecular Insights into Asphaltene Aggregation in Gas Flooding, Z Li and K Gong and JF Wang and YJ Hao and YG Yan and J Zhang, ENERGY & FUELS, 36, 762-770 (2022). (DOI: 10.1021/acs.energyfuels.1c03004) (abstract)
Deformation behaviors and inverse Hall-Petch effect in nanoindentation of silicon: An atomistic simulation study with experimental validation, YC Wang and M Minhaj and XN Wang and J Shi, JOURNAL OF MANUFACTURING PROCESSES, 74, 319-331 (2022). (DOI: 10.1016/j.jmapro.2021.12.032) (abstract)
Load-oriented thickness-dependent friction behavior of graphene supported by substrate with different stiffnesses, JH Li and Y Peng and XQ Tang and ZH Yang and C Chen and LC Bai, COMPUTATIONAL MATERIALS SCIENCE, 203, 111164 (2022). (DOI: 10.1016/j.commatsci.2021.111164) (abstract)
Development of a plasticity-oriented interatomic potential for CrFeMnNi high entropy alloys, A Daramola and G Bonny and G Adjanor and C Domain and G Monnet and A Fraczkiewicz, COMPUTATIONAL MATERIALS SCIENCE, 203, 111165 (2022). (DOI: 10.1016/j.commatsci.2021.111165) (abstract)
Molecular dynamics studies of entropic elasticity of condensed lattice networks connected with uniform functionality f=4, K Hagita and T Murashima, SOFT MATTER, 18, 894-904 (2022). (DOI: 10.1039/d1sm01641e) (abstract)
A simulation study on the subdiffusion of polymer chains in crowded environments containing nanoparticles, RX Lu and JH Huang and MB Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 3078-3085 (2022). (DOI: 10.1039/d1cp03926a) (abstract)
Quantum and classical molecular dynamics simulations of shocked polyurea and polyurethane, MAN Dewapriya and RE Miller, COMPUTATIONAL MATERIALS SCIENCE, 203, 111166 (2022). (DOI: 10.1016/j.commatsci.2021.111166) (abstract)
Strontium stannate as an alternative anode for Na- and K-Ion batteries: A theoretical study, YA Zulueta and MT Nguyen and MP Pham-Ho, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 162, 110505 (2022). (DOI: 10.1016/j.jpcs.2021.110505) (abstract)
Effects of vacancy defects on the interfacial thermal resistance of partially overlapped bilayer graphene, BC Wang and Q Cao and W Shao and Z Cui, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 5546-5554 (2022). (DOI: 10.1039/d1cp03492h) (abstract)
Formation mechanism and structural characteristic of pore-networks in shale kerogen during in-situ conversion process, HY Xu and H Yu and JC Fan and J Xia and H Liu and HA Wu, ENERGY, 242, 122992 (2022). (DOI: 10.1016/j.energy.2021.122992) (abstract)
Tempering of Au nanoclusters: capturing the temperature-dependent competition among structural motifs, M Settem and R Ferrando and A Giacomello, NANOSCALE, 14, 939-952 (2022). (DOI: 10.1039/d1nr05078h) (abstract)
Phase-field modeling of the interactions between an edge dislocation and an array of obstacles, SZ Xu and JY Cheng and ZZ Li and NA Mara and IJ Beyerlein, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 389, 114426 (2022). (DOI: 10.1016/j.cma.2021.114426) (abstract)
Atomic mechanism for the transformation of amorphous carbon film to graphene on Cu substrate, XL Gan and WY Hu and LF Fei and NG Zhou, COMPUTATIONAL MATERIALS SCIENCE, 203, 111145 (2022). (DOI: 10.1016/j.commatsci.2021.111145) (abstract)
Dynamic wetting behavior of nanofluid droplet on a vertically vibrating surface: A molecular dynamics study, ZQ Wang and PY Wang and H Song and Z Chen, JOURNAL OF MOLECULAR LIQUIDS, 347, 118360 (2022). (DOI: 10.1016/j.molliq.2021.118360) (abstract)
Investigation of the effect of surface phosphate ester dispersant on viscosity by coarse-grain modeling of BaTiO3 slurry, H Nakata and T Kiguchi and O Hino, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 2791-2803 (2022). (DOI: 10.1111/jace.18274) (abstract)
Sintering mechanism of Ag nanoparticle-nanoflake: a molecular dynamics simulation, SZ Li and Y Liu and HY Ye and X Liu and FL Sun and XJ Fan and GQ Zhang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 16, 640-655 (2022). (DOI: 10.1016/j.jmrt.2021.12.029) (abstract)
Self-Propelled Nanodroplet Jumping Enhanced by Nanocone Arrays: Implications for Self-Cleaning and Anti-Icing Surfaces, HR Ren and SY Zhu and Y Xiao and C Li, ACS APPLIED NANO MATERIALS, 5, 810-817 (2022). (DOI: 10.1021/acsanm.1c03533) (abstract)
Effects of Ionic Group Distribution on the Structure and Dynamics of Amorphous Polymer Melts, SS Mohottalalage and D Aryal and BA Thurston and GS Grest and D Perahia, MACROMOLECULES, 55, 217-223 (2022). (DOI: 10.1021/acs.macromol.1c02141) (abstract)
MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation, HC Chen and H Liu and HY Feng and HH Fu and WS Cai and XG Shao and C Chipot, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 62, 1-8 (2022). (DOI: 10.1021/acs.jcim.1c01010) (abstract)
Molecular dynamics simulations on adhesion energy of PDMS-silica interface caused by molecular structures and temperature, P Gao and W Pu and PC Wei and MQ Kong, APPLIED SURFACE SCIENCE, 577, 151930 (2022). (DOI: 10.1016/j.apsusc.2021.151930) (abstract)
Study of the deposition of nanopillar-patterned 4H-SiC by molecular dynamics simulation, LH Xue and G Feng and G Wu and SZ Wang and R Li and X Han and YM Sun and S Liu, APPLIED SURFACE SCIENCE, 579, 152209 (2022). (DOI: 10.1016/j.apsusc.2021.152209) (abstract)
Grain boundary and misorientation angle-dependent thermal transport in single-layer MoS2, K Xu and T Liang and ZS Zhang and XZ Cao and M Han and N Wei and JY Wu, NANOSCALE, 14, 1241-1249 (2022). (DOI: 10.1039/d1nr05113j) (abstract)
Fundamental Investigation of Biomass Interaction for Green Composites: Experiments and Molecular Dynamics Simulations, SF Zhou and T Khan and K Jin and J Lee and MJ Buehler, ADVANCED FUNCTIONAL MATERIALS, 32, 2109881 (2022). (DOI: 10.1002/adfm.202109881) (abstract)
Achieving flame retardancy and mechanical integrity via phosphites in bio-based resins, KKS Custodio and TR Walsh, JOURNAL OF POLYMER SCIENCE, 60, 726-735 (2022). (DOI: 10.1002/pol.20210774) (abstract)
Phonon-Fluid Coupling Enhanced Water Desalination in Flexible Two- Dimensional Porous Membranes, Y Noh and NR Aluru, NANO LETTERS, 22, 419-425 (2022). (DOI: 10.1021/acs.nanolett.1c04155) (abstract)
Thickness-Dependent Mechanical Failure in Thin Films of Glassy Polymer Bidisperse Blends, TR Zhang and RA Riggleman, MACROMOLECULES, 55, 201-209 (2022). (DOI: 10.1021/acs.macromol.1c01630) (abstract)
Confined Water Vapor in ZIF-8 Nanopores, L Zhang and B Zheng and Y Gao and LL Wang and JL Wang and XB Duan, ACS OMEGA, 7, 64-69 (2022). (DOI: 10.1021/acsomega.1c02953) (abstract)
Hydrogen-passivation modulation on the friction behavior of graphene with vacancy defects under strain engineering, JH Li and Y Peng and XQ Tang and B Liu and LC Bai and K Zhou, APPLIED SURFACE SCIENCE, 579, 152055 (2022). (DOI: 10.1016/j.apsusc.2021.152055) (abstract)
Impact of the crystal size of beta zeolite on the structural quality of zeolite templated carbons, T Aumond and M Esteves and Y Pouilloux and R Faccio and A Sachse, MICROPOROUS AND MESOPOROUS MATERIALS, 331, 111644 (2022). (DOI: 10.1016/j.micromeso.2021.111644) (abstract)
Comparison of evaporation rate constants of a single fuel droplet entering subcritical and supercritical environments, DH Ju and L Huang and KP Zhang and M Ye and Z Huang and G Yi, JOURNAL OF MOLECULAR LIQUIDS, 347, 118346 (2022). (DOI: 10.1016/j.molliq.2021.118346) (abstract)
Accurate prediction of grain boundary structures and energetics in CdTe: a machine-learning potential approach, T Yokoi and K Adachi and S Iwase and K Matsunaga, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 1620-1629 (2022). (DOI: 10.1039/d1cp04329c) (abstract)
Hybrid resolution molecular dynamics simulations of amyloid proteins interacting with membranes, M Hashemi and YL Lyubchenko, METHODS, 197, 89-96 (2022). (DOI: 10.1016/j.ymeth.2021.03.005) (abstract)
Temperature induced nano-scratch responses of gamma-TiAl alloys revealed via molecular dynamics simulation, HC Xie and ZC Ma and HW Zhao and LQ Ren, MATERIALS TODAY COMMUNICATIONS, 30, 103072 (2022). (DOI: 10.1016/j.mtcomm.2021.103072) (abstract)
Structural order of water molecules around polyrotaxane including PEG, alpha-cyclodextrin, and alpha-lipoic acid linker on gold surface by molecular dynamics simulations, TMN Le and L Van Sang and H Washizu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 2176-2184 (2022). (DOI: 10.1039/d1cp04487g) (abstract)
Towards autonomous high-throughput multiscale modelling of battery interfaces, ZY Deng and V Kumar and FT Bolle and F Caro and AA Franco and IE Castelli and P Canepa and ZW Seh, ENERGY & ENVIRONMENTAL SCIENCE, 15, 579-594 (2022). (DOI: 10.1039/d1ee02324a) (abstract)
Mechanical properties of calcium silicate hydrate under uniaxial and biaxial strain conditions: a molecular dynamics study, YM Tu and P Shi and DY Liu and RJ Wen and Q Yu and G Sas and L Elfgren, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 1156-1166 (2022). (DOI: 10.1039/d1cp04474e) (abstract)
Characterization of the deformation behaviors under uniaxial stress for bicontinuous nanoporous amorphous alloys, YH Zhang and JJ Li and YQ Hu and SH Ding and FY Du and R Xia, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 1099-1112 (2022). (DOI: 10.1039/d1cp04970d) (abstract)
Atomic structure and rippling of amorphous two-dimensional SiC nanoribbons - MD simulations, VV Hoang and NH Giang and TQ Dong and V Bubanja, COMPUTATIONAL MATERIALS SCIENCE, 203, 111123 (2022). (DOI: 10.1016/j.commatsci.2021.111123) (abstract)
Interfacial strength and deformation mechanism of Ni/Co multilayers under uniaxial tension using molecular dynamics simulation, TN Vu and VT Pham and VT Nguyen and TH Fang, MATERIALS TODAY COMMUNICATIONS, 30, 103088 (2022). (DOI: 10.1016/j.mtcomm.2021.103088) (abstract)
Atomistic Study on the Energetic and Mechanical Behaviors of Helium Bubbles Nucleation and Growth in RAFM Steel, SH Sun and JY Shi and LL Li and L Peng, FUSION SCIENCE AND TECHNOLOGY, 78, 134-148 (2022). (DOI: 10.1080/15361055.2021.1962120) (abstract)
Site dependent catalytic water dissociation on an anisotropic buckled black phosphorus surface, A Priyadarsini and BS Mallik, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 2582-2591 (2022). (DOI: 10.1039/d1cp05249g) (abstract)
The evolution of radiation-induced point defects near symmetrical tilt Sigma 5 (310) < 001 > grain boundary in Ga stabilised delta-Pu: A molecular dynamics study, YZ Wang and WB Liu and JH Zhang and D Yun and PH Chen, NUCLEAR MATERIALS AND ENERGY, 30, 101107 (2022). (DOI: 10.1016/j.nme.2021.101107) (abstract)
Thermostructural Characterization of Silicon Carbide Nanocomposite Materials via Molecular Dynamics Simulations, JM Ortiz-Roldan and F Montero-Chacon and E Garcia-Perez and S Calero and AR Ruiz-Salvador and S Hamad, ADVANCED COMPOSITE MATERIALS, 31, 485-504 (2022). (DOI: 10.1080/09243046.2021.2001988) (abstract)
External-induced self-assembly of semi-flexible polymers on spherical shell, DY Wang and XH Wen and D Zhang and AH Chai, COMPUTATIONAL MATERIALS SCIENCE, 203, 111130 (2022). (DOI: 10.1016/j.commatsci.2021.111130) (abstract)
Spall and recompression processes with double shock loading of polycrystalline copper, JN Wang and B Wu and FC Wu and P Wang and AM He and HA Wu, MECHANICS OF MATERIALS, 165, 104194 (2022). (DOI: 10.1016/j.mechmat.2021.104194) (abstract)
A link between mechanical heterogeneity and nontrivial local structural power-law response in a model metallic glass, XR Wei and B Xu and PF Guan, JOURNAL OF NON-CRYSTALLINE SOLIDS, 578, 121345 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121345) (abstract)
Flow and arrest in stressed granular materials, I Srivastava and LE Silbert and JB Lechman and GS Grest, SOFT MATTER, 18, 735-743 (2022). (DOI: 10.1039/d1sm01344k) (abstract)
Ion Sieve: Tailoring Zn2+ Desolvation Kinetics and Flux toward Dendrite-Free Metallic Zinc Anodes, SQ Jiao and JM Fu and MZ Wu and T Hua and HB Hu, ACS NANO, 16, 1013-1024 (2022). (DOI: 10.1021/acsnano.1c08638) (abstract)
Spatial Control of Heat Flow at the Nanoscale Using Janus Particles, JD Olarte-Plata and J Gabriel and P Albella and F Bresme, ACS NANO, 16, 694-709 (2022). (DOI: 10.1021/acsnano.1c08220) (abstract)
Interatomic Fe-Cr potential for modeling kinetics on Fe surfaces, P Kuopanportti and M Ropo and D Holmberg and H Levamaki and K Kokko and S Granroth and A Kuronen, COMPUTATIONAL MATERIALS SCIENCE, 203, 110840 (2022). (DOI: 10.1016/j.commatsci.2021.110840) (abstract)
Contact electrification through interfacial charge transfer: a mechanistic viewpoint on solid-liquid interfaces, PK Panda and D Singh and MH Kohler and DD de Vargas and ZL Wang and R Ahuja, NANOSCALE ADVANCES, 4, 884-893 (2022). (DOI: 10.1039/d1na00467k) (abstract)
Tailored tensile properties of CoCrNi medium entropy alloy by tuning the elemental distribution, JQ Zhu and LG Sun and ZW Bie and XB Tian and XQ He, JOURNAL OF ALLOYS AND COMPOUNDS, 897, 163171 (2022). (DOI: 10.1016/j.jallcom.2021.163171) (abstract)
Insight into the interaction mechanisms of N-2/H2O/CO2/C mixture at extreme conditions by reactive molecular dynamic simulations, JC Ji and WH Zhu, JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 69, 220-227 (2022). (DOI: 10.1002/jccs.202100360) (abstract)
Water in an External Electric Field: Comparing Charge Distribution Methods Using ReaxFF Simulations, JP Koski and SG Moore and RC Clay and KA O'Hearn and HM Aktulga and MA Wilson and JA Rackers and JMD Lane and NA Modine, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18, 580-594 (2022). (DOI: 10.1021/acs.jctc.1c00975) (abstract)
The effects of atomic arrangements on mechanical properties of 2H, 3C, 4H and 6H-SiC, B Yang and QB Deng and Y Su and XH Peng and C Huang and A Lee and N Hu, COMPUTATIONAL MATERIALS SCIENCE, 203, 111114 (2022). (DOI: 10.1016/j.commatsci.2021.111114) (abstract)
Data-driven prediction of grain boundary segregation and disordering in high-entropy alloys in a 5D space, CZ Hu and J Luo, MATERIALS HORIZONS, 9, 1023-1035 (2022). (DOI: 10.1039/d1mh01204e) (abstract)
Using long vector extensions for MPI reductions, D Zhong and QL Cao and G Bosilca and J Dongarra, PARALLEL COMPUTING, 109, 102871 (2022). (DOI: 10.1016/j.parco.2021.102871) (abstract)
Water-assisted sintering of silica: Densification mechanisms and their possible implications in biomineralization, HK Li and J Zhong and JD Shen and JH Liu and B Li and XX Tang and J Pan and ZT Xu and J Lu and YY Li, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 2945-2954 (2022). (DOI: 10.1111/jace.18268) (abstract)
Micro-mechanical properties and damage mechanisms of coal under cyclic loading: A nanoindentation experiment and molecular dynamics simulation, JQ Meng and ZH Cao and S Zhang and C Wang and BS Nie, MOLECULAR SIMULATION, 48, 354-365 (2022). (DOI: 10.1080/08927022.2021.2015070) (abstract)
Comparative analysis of mechanical properties for mono and poly- crystalline copper under nanoindentation - Insights from molecular dynamics simulations, AB Shinde and A Owhal and A Sharma and P Ranjan and T Roy and R Balasubramaniam, MATERIALS CHEMISTRY AND PHYSICS, 277, 125559 (2022). (DOI: 10.1016/j.matchemphys.2021.125559) (abstract)
Systematic Optimization of Ambient Ionization Ion Mobility Mass Spectrometry for Rapid Separation of Isomers, OE Olajide and B Donkor and AM Hamid, JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 33, 160-171 (2022). (DOI: 10.1021/jasms.1c00311) (abstract)
Blending Linear and Cyclic Block Copolymers to Manipulate Nanolithographic Feature Dimensions, AD Goodson and MS Rick and JE Troxler and HS Ashbaugh and JNL Albert, ACS APPLIED POLYMER MATERIALS, 4, 327-337 (2022). (DOI: 10.1021/acsapm.1c01313) (abstract)
Neural network representation of electronic structure from ab initio molecular dynamics, QQ Gu and LF Zhang and J Feng, SCIENCE BULLETIN, 67, 29-37 (2022). (DOI: 10.1016/j.scib.2021.09.010) (abstract)
Phase transition behaviour of hydrated Glauber's salt based phase change materials and the effect of ionic salt additives: A molecular dynamics study, AS Deepa and A Tewari, COMPUTATIONAL MATERIALS SCIENCE, 203, 111112 (2022). (DOI: 10.1016/j.commatsci.2021.111112) (abstract)
Minimize the trade-off between wetting resistance and water permeance in membrane distillation with ion-sieving coating layer, LJ Jiang and L Chen and L Zhu, CHEMICAL ENGINEERING JOURNAL, 430, 133165 (2022). (DOI: 10.1016/j.cej.2021.133165) (abstract)
Adsorption and diffusion behavior of CO2/H-2 mixture in calcite slit pores: A molecular simulation study, XX Deng and QG Zhang and ZP Zhang and QB Li and XY Liu, JOURNAL OF MOLECULAR LIQUIDS, 346, 118306 (2022). (DOI: 10.1016/j.molliq.2021.118306) (abstract)
Thermal degradation of optical resonances in plasmonic nanoparticles, LK Sorensen and DE Khrennikov and VS Gerasimov and AE Ershov and MA Vysotin and S Monti and VI Zakomirnyi and SP Polyutov and H Agren and SV Karpov, NANOSCALE, 14, 433-447 (2022). (DOI: 10.1039/d1nr06444d) (abstract)
Wielding the power of interactive molecular simulations, A Lanrezac and N Ferey and M Baaden, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 12, e1594 (2022). (DOI: 10.1002/wcms.1594) (abstract)
An investigation of some H2S thermodynamical properties at the water interface under pressurised conditions through molecular dynamics, K Ofori and CM Phan and A Barifcani and S Iglauer, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2021.2011972) (abstract)
Origin of the Stokes-Einstein deviation in liquid Al-Si, N Zhan and JR Kitchin, MOLECULAR SIMULATION, 48, 303-313 (2022). (DOI: 10.1080/08927022.2021.2012572) (abstract)
A B2N monolayer: a direct band gap semiconductor with high and highly anisotropic carrier mobility, SY Lin and Y Guo and ML Xu and JJ Zhao and YW Liang and XH Yuan and YM Zhang and FL Wang and J Hao and YW Li, NANOSCALE, 14, 930-938 (2022). (DOI: 10.1039/d1nr07054a) (abstract)
Fast and versatile thermo-osmotic flows with a pinch of salt, C Herrero and MD Feliciano and S Merabia and L Joly, NANOSCALE, 14, 626-631 (2022). (DOI: 10.1039/d1nr06998e) (abstract)
CellSys: An open-source tool for building initial structures for bio- membranes and drug-delivery systems, A Abbasi and S Amjad-Iranagh and B Dabir, JOURNAL OF COMPUTATIONAL CHEMISTRY, 43, 331-339 (2022). (DOI: 10.1002/jcc.26793) (abstract)
Topological Friction and Relaxation Dynamics of Spatially Confined Catenated Polymers, G Amici and M Caraglio and E Orlandini and C Micheletti, ACS MACRO LETTERS, 11, 1-6 (2022). (DOI: 10.1021/acsmacrolett.1c00594) (abstract)
Reinforcement learning reveals fundamental limits on the mixing of active particles, D Schildknecht and AN Popova and J Stellwagen and M Thomson, SOFT MATTER, 18, 617-625 (2022). (DOI: 10.1039/d1sm01400e) (abstract)
The effect of rigid cells on blood viscosity: linking rheology and sickle cell anemia, A Perazzo and ZL Peng and YN Young and Z Feng and DK Wood and JM Higgins and HA Stone, SOFT MATTER, 18, 554-565 (2022). (DOI: 10.1039/d1sm01299a) (abstract)
High pressure shear induced microstructural evolution in nanocrystalline aluminum, X Guan and A Liang and PS Branicio, COMPUTATIONAL MATERIALS SCIENCE, 203, 111105 (2022). (DOI: 10.1016/j.commatsci.2021.111105) (abstract)
Atomistic modeling of physical vapor deposition on complex topology substrates, MG Eberhardt and AM Hodge and PS Branicio, COMPUTATIONAL MATERIALS SCIENCE, 203, 111111 (2022). (DOI: 10.1016/j.commatsci.2021.111111) (abstract)
Role of chain crossing prohibition on chain penetration in ring-linear blends through dissipative particle dynamics simulations, K Hagita and T Murashima and H Shiba and N Iwaoka and T Kawakatsu, COMPUTATIONAL MATERIALS SCIENCE, 203, 111104 (2022). (DOI: 10.1016/j.commatsci.2021.111104) (abstract)
Controlling the nucleation and growth of ultrasmall metal nanoclusters with MoS2 grain boundaries, YL Shi and M Rabbani and A Vazquez- Mayagoitia and J Zhao and WA Saidi, NANOSCALE, 14, 617-625 (2022). (DOI: 10.1039/d1nr07836d) (abstract)
Interplay of structural and dynamical heterogeneity in the nucleation mechanism in nickel, GD Leines and A Michaelides and J Rogal, FARADAY DISCUSSIONS, 235, 406-415 (2022). (DOI: 10.1039/d1fd00099c) (abstract)
Glide Mobility of a-Type Edge Dislocations in Aluminum Nitride by Molecular Dynamics Simulation, YT Zhao and DY Fu and QK Wang and JL Huang and D Lei and ZM Ren and L Wu, ACS OMEGA, 7, 2015-2022 (2022). (DOI: 10.1021/acsomega.1c05483) (abstract)
A molecular dynamics study on the synergistic lubrication mechanisms of graphene/water-based lubricant systems, CJ Li and WW Tang and XZ Tang and LY Yang and LC Bai, TRIBOLOGY INTERNATIONAL, 167, 107356 (2022). (DOI: 10.1016/j.triboint.2021.107356) (abstract)
Interfacial properties of the aromatic hydrocarbon plus water system in the presence of hydrophilic silica, YF Yang and AKN Nair and MFAC Ruslan and SY Sun, JOURNAL OF MOLECULAR LIQUIDS, 346, 118272 (2022). (DOI: 10.1016/j.molliq.2021.118272) (abstract)
Unraveling Mg < c plus a > slip using neural network potential, MS Nitol and S Mun and DE Dickel and CD Barrett, PHILOSOPHICAL MAGAZINE, 102, 651-673 (2022). (DOI: 10.1080/14786435.2021.2012289) (abstract)
Carbon doped lead-free perovskite with superior mechanical and thermal stability, B Farhadi and F Zabihi and SY Yang and I Lugoloobi and AM Liu, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2021.2013555) (abstract)
Cluster Fragments in Amorphous Phosphorus and their Evolution under Pressure, YX Zhou and W Kirkpatrick and VL Deringer, ADVANCED MATERIALS, 34, 2107515 (2022). (DOI: 10.1002/adma.202107515) (abstract)
How side-chain hydrophilicity modulates morphology and charge transport in mixed conducting polymers, A Khot and BM Savoie, JOURNAL OF POLYMER SCIENCE, 60, 610-620 (2022). (DOI: 10.1002/pol.20210773) (abstract)
Hydrophobic immiscibility controls self-sorting or co-assembly of peptide amphiphiles, R Wakabayashi and R Imatani and M Katsuya and Y Higuchi and H Noguchi and N Kamiya and M Goto, CHEMICAL COMMUNICATIONS, 58, 585-588 (2022). (DOI: 10.1039/d1cc05560g) (abstract)
Grain-size effects on the deformation in nanocrystalline multi- principal element alloy, A Roy and R Devanathan and DD Johnson and G Balasubramanian, MATERIALS CHEMISTRY AND PHYSICS, 277, 125546 (2022). (DOI: 10.1016/j.matchemphys.2021.125546) (abstract)
Molecular dynamics study on the crack propagation in carbon doped polycrystalline boron-nitride nanosheets, AN Jam and NN Jam and M Izadifar and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 203, 111066 (2022). (DOI: 10.1016/j.commatsci.2021.111066) (abstract)
Sticky layers affect oil transport through the nanopores of realistic shale kerogen, S Wang and YP Liang and QH Feng and F Javadpour, FUEL, 310, 122480 (2022). (DOI: 10.1016/j.fuel.2021.122480) (abstract)
Microscopic mechanism of alpha-rhombic crystal boron nanocluster oxidation in oxygen, JH Wang and BZ Zhu and YL Sun, FUEL, 310, 122448 (2022). (DOI: 10.1016/j.fuel.2021.122448) (abstract)
Fuel molecular structure influences the polycyclic aromatic hydrocarbons formation of butanol/butane isomers: A ReaxFF molecular dynamics study, P Zhang and H Wu and XL Song and Y Liu and XB Cheng, FUEL, 310, 122460 (2022). (DOI: 10.1016/j.fuel.2021.122460) (abstract)
The diffusion of light gases through polyvinyl butyral: Molecular hydrogen, helium, and neon, MS Lakmehsari and S Yeganegi and CF Matta and K Ghandi and F Ziaie, JOURNAL OF MOLECULAR LIQUIDS, 345, 118245 (2022). (DOI: 10.1016/j.molliq.2021.118245) (abstract)
Atomic-scale investigations on dislocation-precipitate interactions influenced by voids in Ni-based superalloys, C Cui and XG Gong and LJ Chen and WW Xu and LJ Chen, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 216, 106945 (2022). (DOI: 10.1016/j.ijmecsci.2021.106945) (abstract)
Effect of Janus particles and non-ionic surfactants on the collapse of the oil-water interface under compression, TV Vu and S Razavi and DV Papavassiliou, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 609, 158-169 (2022). (DOI: 10.1016/j.jcis.2021.11.160) (abstract)
Molecular dynamics study on the mechanism of nanofluid coolant's thermal conductivity improvement, L Zhang and LC Tian and YY Jing and PP Qu and AL Zhang, JOURNAL OF MOLECULAR LIQUIDS, 345, 118228 (2022). (DOI: 10.1016/j.molliq.2021.118228) (abstract)
The computational study of microchannel thickness effects on H2O/CuO nanofluid flow with molecular dynamics simulations, YP Shang and RB Dehkordi and S Chupradit and D Toghraie and A Sevbitov and M Hekmatifar and W Suksatan and R Sabetvand, JOURNAL OF MOLECULAR LIQUIDS, 345, 118240 (2022). (DOI: 10.1016/j.molliq.2021.118240) (abstract)
Can calculated harmonic vibrational spectra rationalize the structure of TiC-based nanoparticles?, JJ Pinero and B Kerkeni and F Vines and ST Bromley, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 778-785 (2022). (DOI: 10.1039/d1cp03406e) (abstract)
Influence of injected gas type and reservoir conditions on the oil migration in calcite nanoslits, SJ Li and XS Hao and SC Yu and YG Yan and J Zhang and X Wang, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 208, 109754 (2022). (DOI: 10.1016/j.petrol.2021.109754) (abstract)
Microstructure dependent chemo-mechanical behavior of amorphous Si anodes for Li-ion batteries upon delithiation, MC Wang and H Ye, JOURNAL OF POWER SOURCES, 520, 230803 (2022). (DOI: 10.1016/j.jpowsour.2021.230803) (abstract)
In situ formation of circular and branched oligomers in a localized high concentration electrolyte at the lithium-metal solid electrolyte interphase: a hybrid ab initio and reactive molecular dynamics study, Y Liu and QT Sun and PP Yu and BY Ma and H Yang and JY Zhang and M Xie and T Cheng, JOURNAL OF MATERIALS CHEMISTRY A, 10, 632-639 (2022). (DOI: 10.1039/d1ta08182a) (abstract)
Free energy cost to assemble superlattices of polymer-grafted nanoparticles, DN Li and K Zhang, SOFT MATTER, 18, 640-647 (2022). (DOI: 10.1039/d1sm01491a) (abstract)
Multi-phase field simulation of Al3Ni2 intermetallic growth at liquid Al/solid Ni interface using MD computed interfacial energies, A Kunwar and E Yousefi and XJ Zuo and YQ Sun and D Seveno and MX Guo and N Moelans, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 215, 106930 (2022). (DOI: 10.1016/j.ijmecsci.2021.106930) (abstract)
Deep insight into the defect structure, lithium diffusion kinetics and deintercalation study on beta-LiVOPO4 cathode material by atomistic simulation method, YT Xie and FP Gu and QY Wang and M Shui and J Shu, JOURNAL OF ENERGY STORAGE, 45, 103706 (2022). (DOI: 10.1016/j.est.2021.103706) (abstract)
Nitrogen-Induced Changes in the Electronic and Structural Properties of 4H-SiC (0001)/SiO2 Interfaces, L Wang and S Dhar and LC Feldman and MA Kuroda, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 259, 2100224 (2022). (DOI: 10.1002/pssb.202100224) (abstract)
Mechanical property and thermal conductivity of pentadiamond: A comprehensive molecular dynamics study, XF Liu and P Yu and C Lu, COMPUTATIONAL MATERIALS SCIENCE, 203, 111039 (2022). (DOI: 10.1016/j.commatsci.2021.111039) (abstract)
Imaging the Single-Electron Ln-Ln Bonding Orbital in a Dimetallofullerene Molecular Magnet, F Paschke and T Birk and SM Avdoshenko and FP Liu and AA Popov and M Fonin, SMALL, 18, 2105667 (2022). (DOI: 10.1002/smll.202105667) (abstract)
Eliminating Edge Electronic and Phonon States of Phosphorene Nanoribbon by Unique Edge Reconstruction, SQ Li and XJ Liu and XJ Wang and HS Liu and G Zhang and JJ Zhao and JF Gao, SMALL, 18, 2105130 (2022). (DOI: 10.1002/smll.202105130) (abstract)
{111} tilt grain boundaries as barriers for slip transfer in bcc Fe, N Kvashin and N Anento and D Terentyev and A Serra, COMPUTATIONAL MATERIALS SCIENCE, 203, 111044 (2022). (DOI: 10.1016/j.commatsci.2021.111044) (abstract)
Customizing the properties of borosilicate foam glasses via additions under low sintering temperatures with insights from molecular dynamics simulations, CX Zhai and Y Zhong and JX Liu and J Zhang and YM Zhu and MC Wang and JJ Yeo, JOURNAL OF NON-CRYSTALLINE SOLIDS, 576, 121273 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121273) (abstract)
Key factors of deformation mechanism of Cu-Ag alloy, S Sengul and V Guder, JOURNAL OF NON-CRYSTALLINE SOLIDS, 576, 121270 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121270) (abstract)
Competition between TCP and crystalline clusters during phase transition of rapidly super-cooled aluminum, YF Mo and ZA Tian and LL Zhou and YC Liang and L Lang and KJ Dong and RS Liu and P Peng, JOURNAL OF NON-CRYSTALLINE SOLIDS, 576, 121271 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121271) (abstract)
Role of high pressure treatments on the atomic structure of cuzr metallic glasses, N Amigo, JOURNAL OF NON-CRYSTALLINE SOLIDS, 576, 121262 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121262) (abstract)
Interface hydrophobic tunnel engineering: A general strategy to boost electrochemical conversion of N-2 to NH3, C Du and CL Qiu and ZY Fang and P Li and YJ Gao and JG Wang and W Chen, NANO ENERGY, 92, 106784 (2022). (DOI: 10.1016/j.nanoen.2021.106784) (abstract)
Size effects of mechanical properties of nanohoneycomb with multiple surface orientations, YY Tsai and SW Chang, MECHANICS OF MATERIALS, 165, 104178 (2022). (DOI: 10.1016/j.mechmat.2021.104178) (abstract)
Oxygen Diffusion in Platinum Electrodes: A Molecular Dynamics Study of the Role of Extended Defects, AF Zurhelle and W Stehling and R Waser and RA De Souza and S Menzel, ADVANCED MATERIALS INTERFACES, 9, 2101257 (2022). (DOI: 10.1002/admi.202101257) (abstract)
Molecular quantification of the decelerated dissolution of tri-calcium silicate (C3S) due to surface adsorption, M Sun and GQ Geng and DB Xin and CY Zou, CEMENT AND CONCRETE RESEARCH, 152, 106682 (2022). (DOI: 10.1016/j.cemconres.2021.106682) (abstract)
Molecular insight into the fluidity of cement pastes: Nano-boundary lubrication of cementitious materials, MH Wang and KX Zhang and X Ji and P Wang and HY Ma and J Zhang and DS Hou, CONSTRUCTION AND BUILDING MATERIALS, 316, 125800 (2022). (DOI: 10.1016/j.conbuildmat.2021.125800) (abstract)
Interpretation of static and dynamic Young's moduli and Poisson's ratio of granular assemblies under shearing, Y Li and M Otsubo and R Kuwano, COMPUTERS AND GEOTECHNICS, 142, 104560 (2022). (DOI: 10.1016/j.compgeo.2021.104560) (abstract)
Modified Embedded-Atom Method Potentials for the Plasticity and Fracture Behaviors of Unary HCP Metals, S Chen and ZH Aitken and V Sorkin and ZG Yu and ZX Wu and YW Zhang, ADVANCED THEORY AND SIMULATIONS, 5, 2100377 (2022). (DOI: 10.1002/adts.202100377) (abstract)
Study on performance and charging dynamics of N/O codoped layered porous carbons derived from L-tyrosine for supercapacitors, MM Wang and KH Han and JH Qi and ZC Teng and JG Zhang and M Li, APPLIED SURFACE SCIENCE, 578, 151888 (2022). (DOI: 10.1016/j.apsusc.2021.151888) (abstract)
Simultaneously achieving strength and ductility in Ni3Al nanowires with superlattice intrinsic stacking faults, ZW Zhang and Q Fu and J Wang and R Yang and P Xiao and FJ Ke and CS Lu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 215, 106953 (2022). (DOI: 10.1016/j.ijmecsci.2021.106953) (abstract)
Extended deformable tension-shear model for graphene layered materials with non-uniform staggering, Y Chen and HS Qin and HC Liu and LQ Shui and YL Liu and X Chen, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 159, 104728 (2022). (DOI: 10.1016/j.jmps.2021.104728) (abstract)
Molecular dynamics simulation of edge crack propagation in single crystalline alpha quartz, F Molaei, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 111, 108085 (2022). (DOI: 10.1016/j.jmgm.2021.108085) (abstract)
On the mechanical properties and fracture analysis of polymer nanocomposites reinforced by functionalized silicon carbide nanotubes: A molecular dynamics investigation, M Eghbalian and R Ansari and S Haghighi, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 111, 108086 (2022). (DOI: 10.1016/j.jmgm.2021.108086) (abstract)
KLIFF: A framework to develop physics-based and machine learning interatomic potentials, MJ Wen and Y Afshar and RS Elliott and EB Tadmor, COMPUTER PHYSICS COMMUNICATIONS, 272, 108218 (2022). (DOI: 10.1016/j.cpc.2021.108218) (abstract)
Shock Consolidation of Ni/Al Nanoparticles: A Molecular Dynamics Simulation, JR Feng and R Liu and BQ Guo and FY Gao and Q Zhou and RJ Yang and PW Chen, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 31, 3716-3722 (2022). (DOI: 10.1007/s11665-021-06468-8) (abstract)
Atomic Simulation of Crystallographic Orientation Effect on Void Shrinkage and Collapse in Single-Crystal Copper under Shock Compression, M Wang and YQ Zhang and SY Jiang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 31, 2991-3003 (2022). (DOI: 10.1007/s11665-021-06438-0) (abstract)
Thermal conductivity of glass fiber-reinforced silica aerogels using molecular dynamics simulations, SP Patil and BS Bachhav and B Markert, CERAMICS INTERNATIONAL, 48, 2250-2256 (2022). (DOI: 10.1016/j.ceramint.2021.10.002) (abstract)
Determination of third order elastic constants from Morse potential for a Nitinol shape memory alloy, DK Gara and S Potnuru and G Raghavendra and PS Prasad, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART L-JOURNAL OF MATERIALS-DESIGN AND APPLICATIONS, 236, 834-841 (2022). (DOI: 10.1177/14644207211058567) (abstract)
Comparison of the GAFF, OPLSAA and CHARMM27 force field for the reproduction of the thermodynamics properties of furfural, 2-methylfuran, 2,5-dimethylfuran and 5-hydroxymethylfurfural, S Rabet and G Raabe, FLUID PHASE EQUILIBRIA, 554, 113331 (2022). (DOI: 10.1016/j.fluid.2021.113331) (abstract)
Molecular dynamics simulation of deformation mechanism of CoCrNi medium entropy alloy during nanoscratching, W Wang and DP Hua and DW Luo and Q Zhou and S Li and JQ Shi and HF Wang, COMPUTATIONAL MATERIALS SCIENCE, 203, 111085 (2022). (DOI: 10.1016/j.commatsci.2021.111085) (abstract)
Molecular dynamics investigation on isobaric heat capacity of working fluid in supercritical CO2 Brayton cycle: Effect of trace gas, J Xue and XH Nie and ZY Du and HR Li and L Zhao and Y Zhu and JJ Wang, JOURNAL OF CO2 UTILIZATION, 55, 101790 (2022). (DOI: 10.1016/j.jcou.2021.101790) (abstract)
SPONGE: A GPU-Accelerated Molecular Dynamics Package with Enhanced Sampling and AI-Driven Algorithms, YP Huang and YJ Xia and LJ Yang and JC Wei and YI Yang and YQ Gao, CHINESE JOURNAL OF CHEMISTRY, 40, 160-168 (2022). (DOI: 10.1002/cjoc.202100456) (abstract)
Growth of highly oriented graphite by ultraviolet nanosecond pulsed laser ablation of monocrystalline diamond, L Zhao and CW Song and JJ Zhang and YD Huang and CY Zhang and Y Liu and B Dong and ZW Xu and G Li and T Sun, APPLIED SURFACE SCIENCE, 578, 151995 (2022). (DOI: 10.1016/j.apsusc.2021.151995) (abstract)
Microstructure and dynamics of nanocellulose films: Insights into the deformational behavior, ZF Li and YC Liao and Y Zhang and YD Zhang and WJ Xia, EXTREME MECHANICS LETTERS, 50, 101519 (2022). (DOI: 10.1016/j.eml.2021.101519) (abstract)
Capturing the synergistic effects between corrosion inhibitor molecules using density functional theory and ReaxFF simulations- A case for benzyl azide and butyn-1-ol on Cu surface, D Kumar and V Jain and B Rai, CORROSION SCIENCE, 195, 109960 (2022). (DOI: 10.1016/j.corsci.2021.109960) (abstract)
Prediction of chain-growth polymerisation of vinyl ester resin structure at the carbon fibre interface, SY He and TR Walsh, COMPOSITES SCIENCE AND TECHNOLOGY, 218, 109168 (2022). (DOI: 10.1016/j.compscitech.2021.109168) (abstract)
Stretchable MoS2 Artificial Photoreceptors for E-Skin, WF Zhang and YL Liu and X Pei and ZH Yuan and Y Zhang and ZH Zhao and H Hao and R Long and N Liu, ADVANCED FUNCTIONAL MATERIALS, 32, 2107524 (2022). (DOI: 10.1002/adfm.202107524) (abstract)
Nanoscale friction behavior of monolayer MoxW1-xS2 alloy, S Cai and Y Tao and WW Zhao and SY Huang and CD Sun and XH An and Y Zhang and ZY Wei and ZH Ni and YF Chen, TRIBOLOGY INTERNATIONAL, 166, 107363 (2022). (DOI: 10.1016/j.triboint.2021.107363) (abstract)
Effect of carbon on the phase formation in Fe85-xCr15Cx (x=10-17) melts at low cooling rates, IV Sterkhova and LV Kamaeva and NM Chtchelkatchev and VI Lad'yanov, JOURNAL OF ALLOYS AND COMPOUNDS, 894, 162507 (2022). (DOI: 10.1016/j.jallcom.2021.162507) (abstract)
Double-Layer Nacre-Inspired Polyimide-Mica Nanocomposite Films with Excellent Mechanical Stability for LEO Environmental Conditions, XF Pan and B Wu and HL Gao and SM Chen and YB Zhu and LC Zhou and HA Wu and SH Yu, ADVANCED MATERIALS, 34, 2105299 (2022). (DOI: 10.1002/adma.202105299) (abstract)
Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations, S Taherivardanjani and R Elfgen and W Reckien and E Suarez and E Perlt and B Kirchner, ADVANCED THEORY AND SIMULATIONS, 5, 2100293 (2022). (DOI: 10.1002/adts.202100293) (abstract)
Secondary slip of screw dislocations in zirconium, E Maras and E Clouet, ACTA MATERIALIA, 223, 117398 (2022). (DOI: 10.1016/j.actamat.2021.117398) (abstract)
Microstructure and magnetic behaviors of FeCoNi (Al) alloys with incoherent nanoprecipitates prepared by high-pressure solidification, T Chang and CM Zou and DD Zhu and XH Wang and ZJ Wei and HW Wang and N Fang and JH Chen, JOURNAL OF ALLOYS AND COMPOUNDS, 894, 162501 (2022). (DOI: 10.1016/j.jallcom.2021.162501) (abstract)
The rupture and ejection of near-surface helium bubble in single crystal Cu under shock loading, HW Wu and TT Zhou and P Wang, JOURNAL OF NUCLEAR MATERIALS, 558, 153404 (2022). (DOI: 10.1016/j.jnucmat.2021.153404) (abstract)
Dislocation transmission across Sigma 3{112} incoherent twin boundary: a combined atomistic and phase-field study, TF Ma and H Kim and N Mathew and DJ Luscher and L Cao and A Hunter, ACTA MATERIALIA, 223, 117447 (2022). (DOI: 10.1016/j.actamat.2021.117447) (abstract)
Effect of void morphology on void facilitated plasticity in irradiated Cu/Nb metallic nanolayered composites, Z Yan and ZR Liu and XF Kong and BN Yao and Q An and SM Jiang and RF Zhang and IJ Beyerlein and SJ Zheng, JOURNAL OF NUCLEAR MATERIALS, 558, 153380 (2022). (DOI: 10.1016/j.jnucmat.2021.153380) (abstract)
A comparative analysis of the vibrational and structural properties of nearly incommensurate overlayer systems, OU Uche and M Sidorick, SURFACE SCIENCE, 717, 121989 (2022). (DOI: 10.1016/j.susc.2021.121989) (abstract)
How alginate monomers contribute to organic fouling on polyamide membrane surfaces?, Y Xiang and RG Xu and YS Leng, JOURNAL OF MEMBRANE SCIENCE, 643, 120078 (2022). (DOI: 10.1016/j.memsci.2021.120078) (abstract)
Comparative study of external electric field and potential effects on liquid water ions, S Bonakala and MI Hasan, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2021.1998689) (abstract)
Effect of pressurization on the fracture toughness of borosilicate glasses, KH Lee and YJ Yang and LF Ding and B Ziebarth and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 2536-2545 (2022). (DOI: 10.1111/jace.18207) (abstract)
Molecular simulation of a reverse osmosis polyamide membrane layer. In silico synthesis using different reactant concentration ratios, XF Song and JM Teuler and W Guiga and C Fargues and B Rousseau, JOURNAL OF MEMBRANE SCIENCE, 643, 120010 (2022). (DOI: 10.1016/j.memsci.2021.120010) (abstract)
Edge-Mediated Annihilation of Vacancy Clusters in Monolayer Molybdenum Diselenide (MoSe2) under Electron Beam Irradiation, X Zhang and X Zhang and PM Ajayan and JG Wen and HD Espinosa, SMALL, 18, 2105194 (2022). (DOI: 10.1002/smll.202105194) (abstract)
Study of variation of activation energy barrier with grain boundary misorientations associated with dislocation nucleation from different grain boundaries in Ni, S Chandra and MK Samal and NN Kumar and VM Chavan, PHILOSOPHICAL MAGAZINE, 102, 413-439 (2022). (DOI: 10.1080/14786435.2021.2002456) (abstract)
Long-Range alignment of liquid crystalline small molecules on Metal- Organic framework micropores by physical anchoring, K Park and S Hyeon and KM Kang and K Eum and J Kim and DW Kim and HT Jung, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 105, 378-383 (2022). (DOI: 10.1016/j.jiec.2021.09.039) (abstract)
Large-area nanoengineering of graphene corrugations for visible- frequency graphene plasmons, G Dobrik and P Nemes-Incze and B Majerus and P Sule and P Vancso and G Piszter and M Menyhard and B Kalas and P Petrik and L Henrard and L Tapaszto, NATURE NANOTECHNOLOGY, 17, 61-+ (2022). (DOI: 10.1038/s41565-021-01007-x) (abstract)
Molecular dynamics simulation of vacancy and void effects on strain- induced martensitic transformations in Fe-50 at.% Ni model concentrated solid solution alloy, C Yang and Y Pachaury and A El-Azab and J Wharry, SCRIPTA MATERIALIA, 209, 114394 (2022). (DOI: 10.1016/j.scriptamat.2021.114394) (abstract)
Insight of displacement cascade evolution in gallium arsenide through molecular dynamics simulations, S Tian and CH He and H He and WL Liao and YR Bai and YH Li, COMPUTATIONAL MATERIALS SCIENCE, 202, 111016 (2022). (DOI: 10.1016/j.commatsci.2021.111016) (abstract)
Can every substance exist as an amorphous solid?, K Nishio and AKA Lu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 576, 121254 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121254) (abstract)
Mass transfer behavior of methane in porous carbon materials, SS Wang and JJ Chen and LC Li and LL Huang and XH Lu and SL Zuo, AICHE JOURNAL, 68, e17521 (2022). (DOI: 10.1002/aic.17521) (abstract)
Stability of single-atomic-layer-height disconnections on (10(1)over- bar2) twin boundary in Mg, Y Yue and Y Zhang and JF Nie, SCRIPTA MATERIALIA, 209, 114407 (2022). (DOI: 10.1016/j.scriptamat.2021.114407) (abstract)
Experimental characterizations and molecular dynamics simulations of the structures of lead aluminosilicate glasses, C Zhong and JT Yan and Q Jiang and CY Chen and SL Yuan and HD Zeng and JC Du, JOURNAL OF NON- CRYSTALLINE SOLIDS, 576, 121252 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121252) (abstract)
Dislocation interactions at the grain boundary in FCC bicrystals: An atomistically-informed dislocation dynamics study, NK Aragon and JD Gravell and I Ryu, ACTA MATERIALIA, 223, 117455 (2022). (DOI: 10.1016/j.actamat.2021.117455) (abstract)
Electronic screening using a virtual Thomas-Fermi fluid for predicting wetting and phase transitions of ionic liquids at metal surfaces, A Schlaich and DL Jin and L Bocquet and B Coasne, NATURE MATERIALS, 21, 237-+ (2022). (DOI: 10.1038/s41563-021-01121-0) (abstract)
Exceptionally high spallation strength for a high-entropy alloy demonstrated by experiments and simulations, D Thurmer and ST Zhao and OR Deluigi and C Stan and IA Alhafez and HM Urbassek and MA Meyers and EM Bringa and N Gunkelmann, JOURNAL OF ALLOYS AND COMPOUNDS, 895, 162567 (2022). (DOI: 10.1016/j.jallcom.2021.162567) (abstract)
The deformation mechanism of gallium-faces and nitrogen-faces gallium nitride during nanogrinding, CY Zhang and ZG Dong and SH Zhang and XG Guo and S Yuan and ZJ Jin and RK Kang and DM Guo, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 214, 106888 (2022). (DOI: 10.1016/j.ijmecsci.2021.106888) (abstract)
Predicting the solubility of elemental sulfur in hydrogen sulfide through a molecular dynamics approach, N Li and LQ Zhao and Y Wan and XH Deng and XY Huo and ML Yang, CHEMICAL PHYSICS LETTERS, 786, 139193 (2022). (DOI: 10.1016/j.cplett.2021.139193) (abstract)
Thermodynamically consistent physics-informed neural networks for hyperbolic systems, RG Patel and I Manickam and NA Trask and MA Wood and M Lee and I Tomas and EC Cyr, JOURNAL OF COMPUTATIONAL PHYSICS, 449, 110754 (2022). (DOI: 10.1016/j.jcp.2021.110754) (abstract)
Anisotropy in interface stress at the bcc-iron solid-melt interface: Molecular dynamics and phase field crystal modelling, S Kumar and MW Liu and KA Wu and MP Gururajan, COMPUTATIONAL MATERIALS SCIENCE, 202, 110982 (2022). (DOI: 10.1016/j.commatsci.2021.110982) (abstract)
Interfacial properties of the alkane plus water system in the presence of carbon dioxide and hydrophobic silica, YF Yang and AKN Nair and MFAC Ruslan and SY Sun, FUEL, 310, 122332 (2022). (DOI: 10.1016/j.fuel.2021.122332) (abstract)
Mechanical properties and deformation mechanisms of amorphous nanoporous silicon nitride membranes via combined atomistic simulations and experiments, AK Shargh and GR Madejski and JL McGrath and N Abdolrahim, ACTA MATERIALIA, 222, 117451 (2022). (DOI: 10.1016/j.actamat.2021.117451) (abstract)
FSATOOL 2.0: An integrated molecular dynamics simulation and trajectory data analysis program, ZR Shu and MC Wu and J Liao and CJ Chen, JOURNAL OF COMPUTATIONAL CHEMISTRY, 43, 215-224 (2022). (DOI: 10.1002/jcc.26772) (abstract)
Heat transfer and flow characteristics in nanochannels with complex surface topological morphology, Z Song and Z Cui and Y Liu and Q Cao, APPLIED THERMAL ENGINEERING, 201, 117755 (2022). (DOI: 10.1016/j.applthermaleng.2021.117755) (abstract)
Structural phase transition and amorphization in hexagonal SiC subjected to dynamic loading, LX Feng and WH Li and EN Hahn and PS Branicio and XQ Zhang and XH Yao, MECHANICS OF MATERIALS, 164, 104139 (2022). (DOI: 10.1016/j.mechmat.2021.104139) (abstract)
Structure-mechanical property relations of nanoporous two-dimensional gallium selenide, TBT Tran and TH Fang and DQ Doan, COMPUTATIONAL MATERIALS SCIENCE, 202, 110985 (2022). (DOI: 10.1016/j.commatsci.2021.110985) (abstract)
A taxonomy of grain boundary migration mechanisms via displacement texture characterization, I Chesser and B Runnels and E Holm, ACTA MATERIALIA, 222, 117425 (2022). (DOI: 10.1016/j.actamat.2021.117425) (abstract)
Molecular dynamics simulations on the interactions between basal edge dislocation and point defects in magnesium at low temperature, DF Li and J Tang and XB Tian and QY Wang and WT Jiang and HD Fan, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 510, 20-28 (2022). (DOI: 10.1016/j.nimb.2021.10.019) (abstract)
Predicting high cycle fatigue life with unified mechanics theory, HW Lee and C Basaran, MECHANICS OF MATERIALS, 164, 104116 (2022). (DOI: 10.1016/j.mechmat.2021.104116) (abstract)
Research of seawater freezing based on TIP4P/ICE potential: A new algorithm for generating proton disordered ice Ih, LD Shen and WH Gai and LW Qin and RF Zhou and SH Li, CHEMICAL PHYSICS LETTERS, 786, 139182 (2022). (DOI: 10.1016/j.cplett.2021.139182) (abstract)
Room Temperature Deformation-induced Solute Segregation and its Impact on Twin Boundary Mobility in a Mg-Y Alloy, X Wang and Y Hu and KH Yu and S Mahajan and IJ Beyerlein and EJ Lavernia and TJ Rupert and JM Schoenung, SCRIPTA MATERIALIA, 209, 114375 (2022). (DOI: 10.1016/j.scriptamat.2021.114375) (abstract)
An atomistic analysis of the effect of grain boundary and the associated deformation mechanisms during plain strain compression of a Cu bicrystal, S Chandra and A Alankar and NN Kumar and MK Samal and VM Chavan, COMPUTATIONAL MATERIALS SCIENCE, 202, 110953 (2022). (DOI: 10.1016/j.commatsci.2021.110953) (abstract)
Shock-induced amorphization in medium entropy alloy CoCrNi, WR Jian and ZC Xie and SZ Xu and XH Yao and IJ Beyerlein, SCRIPTA MATERIALIA, 209, 114379 (2022). (DOI: 10.1016/j.scriptamat.2021.114379) (abstract)
Machine-learning interatomic potential for radiation damage effects in bcc-iron, Y Wang and JB Liu and JH Li and JN Mei and ZC Li and WS Lai and F Xue, COMPUTATIONAL MATERIALS SCIENCE, 202, 110960 (2022). (DOI: 10.1016/j.commatsci.2021.110960) (abstract)
A variable-gap model for helium bubbles in nickel, M Fokt and G Adjanor and T Jourdan, COMPUTATIONAL MATERIALS SCIENCE, 202, 110921 (2022). (DOI: 10.1016/j.commatsci.2021.110921) (abstract)
Molecular dynamics simulation of mass transfer characteristics of DMSO at the hexane/water interface in the presence of amphiphilic Janus nanoparticles, QL Wang and QY Wen and FY Zhang and ZX Huang and C Yang and T Qiu, CHEMICAL ENGINEERING SCIENCE, 248, 117231 (2022). (DOI: 10.1016/j.ces.2021.117231) (abstract)
Distinctive evaporation characteristics of water and ethanol on graphene nanostructured surfaces, E Lim and XY Hong and MK Tan and H Yu and HA Wu and YM Hung, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122174 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122174) (abstract)
Developing machine learning potential for classical molecular dynamics simulation with superior phonon properties, ZY Wei and C Zhang and YJ Kan and Y Zhang and YF Chen, COMPUTATIONAL MATERIALS SCIENCE, 202, 111012 (2022). (DOI: 10.1016/j.commatsci.2021.111012) (abstract)
Excellent heat transfer and phase transformation performance of erythritol/graphene composite phase change materials, XX Yan and HB Zhao and YH Feng and L Qiu and L Lin and XX Zhang and T Ohara, COMPOSITES PART B-ENGINEERING, 228, 109435 (2022). (DOI: 10.1016/j.compositesb.2021.109435) (abstract)
A comparative study on grain boundary segregation and solute clustering in Mg-Al-Zn and Mg-Zn-Ca alloys, HS Jang and D Seol and BJ Lee, JOURNAL OF ALLOYS AND COMPOUNDS, 894, 162539 (2022). (DOI: 10.1016/j.jallcom.2021.162539) (abstract)
Revealing the structural role of MgO in aluminosilicate glasses, BH Deng and Y Shi and Q Zhou and M Bauchy, ACTA MATERIALIA, 222, 117417 (2022). (DOI: 10.1016/j.actamat.2021.117417) (abstract)
Role of hydrogen bonds in thermal conductance at the graphene oxide-H2O interface, SC Li and Y Chen and ZH Li and JH Zhao and N Wei, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122125 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122125) (abstract)
Thermodynamic properties of liquid alkali-metal coolants: from the perspective of molecular dynamics, X Liu and ZL Hao and Y He and FL Niu, JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 59, 590-596 (2022). (DOI: 10.1080/00223131.2021.1993369) (abstract)
SMOG 2 and OpenSMOG: Extending the limits of structure-based models, AB de Oliveira and VG Contessoto and A Hassan and S Byju and AL Wang and Y Wang and E Dodero-Rojas and U Mohanty and JK Noel and JN Onuchic and PC Whitford, PROTEIN SCIENCE, 31, 158-172 (2022). (DOI: 10.1002/pro.4209) (abstract)
The N-body interatomic potential for molecular dynamics simulations of diffusion in tungsten, VN Maksimenko and AG Lipnitskii and AI Kartamyshev and DO Poletaev and YR Kolobov, COMPUTATIONAL MATERIALS SCIENCE, 202, 110962 (2022). (DOI: 10.1016/j.commatsci.2021.110962) (abstract)
Thermomechanical conversion in high-rate plastic deformation of nanotwinned polycrystalline copper, QL Xiong and ZH Li and XC Huang and T Shimada and T Kitamura, JOURNAL OF THERMAL STRESSES, 45, 65-80 (2022). (DOI: 10.1080/01495739.2021.2000343) (abstract)
Self-pumping ultra-thin film evaporation on CNT-embedded silicon nitride nanopore membrane, RK Liu and ZY Liu, NANO RESEARCH, 15, 1725-1729 (2022). (DOI: 10.1007/s12274-021-3851-8) (abstract)
A novel medium-range structure in Zr80Pt20 metallic glass, WY Yang and CY Han and MH Sun, MATERIALS LETTERS, 308, 131154 (2022). (DOI: 10.1016/j.matlet.2021.131154) (abstract)
An internal energy-dependent model for the Gruneisen parameter of silicate liquids, YC Zhou and WA Goddard and PD Asimow, GEOCHIMICA ET COSMOCHIMICA ACTA, 316, 59-68 (2022). (DOI: 10.1016/j.gca.2021.10.005) (abstract)
Effects of AlN substrate orientation on crystalline quality of wurtzite GaN films investigated via molecular dynamics, R Li and G Wu and K Liang and SZ Wang and X Sun and X Han and LH Xue and H Li and S Liu, COMPUTATIONAL MATERIALS SCIENCE, 202, 110991 (2022). (DOI: 10.1016/j.commatsci.2021.110991) (abstract)
Microscale investigation on the wettability and bonding mechanism of oxygen plasma-treated PDMS microfluidic chip, BY Jiang and HY Guo and D Chen and MY Zhou, APPLIED SURFACE SCIENCE, 574, 151704 (2022). (DOI: 10.1016/j.apsusc.2021.151704) (abstract)
High-efficient dynamic kinetic resolution of amines with a core-shell hollow mesoporous MIL-101@Pd@ZIF-8 nanocatalyst and lipase, JJ Zhu and HQ Chen and L Wang and EG Fu and JP Wu and QL Zhang and LR Yang and G Xu, MICROPOROUS AND MESOPOROUS MATERIALS, 329, 111490 (2022). (DOI: 10.1016/j.micromeso.2021.111490) (abstract)
Scalable processing of granular crystals by high-frequency oscillation, ME Torki, POWDER TECHNOLOGY, 395, 822-837 (2022). (DOI: 10.1016/j.powtec.2021.10.010) (abstract)
Molecular dynamics insight into the adsorption and distribution of bitumen subfractions on Na-montmorillonite surface, HL Zhang and JW Cao and HH Duan and H Luo and XM Liu, FUEL, 310, 122380 (2022). (DOI: 10.1016/j.fuel.2021.122380) (abstract)
An implicit spin lattice dynamics integrator in LAMMPS, JR Cooke and JR Lukes, COMPUTER PHYSICS COMMUNICATIONS, 271, 108203 (2022). (DOI: 10.1016/j.cpc.2021.108203) (abstract)
Reactive molecular dynamics of pyrolysis and combustion of alternative jet fuels: A ReaxFF study, RFB Goncalves and BKV Iha and JAFF Rocco and AE Kuznetsov, FUEL, 310, 122157 (2022). (DOI: 10.1016/j.fuel.2021.122157) (abstract)
Construction of machine-learning Zr interatomic potentials for identifying the formation process of c-type dislocation loops, T Okita and S Terayama and K Tsugawa and K Kobayashi and M Okumura and M Itakura and K Suzuki, COMPUTATIONAL MATERIALS SCIENCE, 202, 110865 (2022). (DOI: 10.1016/j.commatsci.2021.110865) (abstract)
Chemical short-range order strengthening mechanism in CoCrNi medium- entropy alloy under nanoindentation, XF Yang and YZ Xi and CY He and H Chen and XC Zhang and ST Tu, SCRIPTA MATERIALIA, 209, 114364 (2022). (DOI: 10.1016/j.scriptamat.2021.114364) (abstract)
Molecular insights into hybrid CH4 physisorption-hydrate growth in hydrophobic metal-organic framework ZIF-8: Implications for CH4 storage, ZY Wang and J Duan and SJ Chen and Y Fu and YX Zhang and D Wang and JL Pei and DD Liu, CHEMICAL ENGINEERING JOURNAL, 430, 132901 (2022). (DOI: 10.1016/j.cej.2021.132901) (abstract)
Powder deposition mechanism during powder spreading with different spreader geometries in powder bed fusion additive manufacturing, L Wang and ZY Zhou and EL Li and HP Shen and AB Yu, POWDER TECHNOLOGY, 395, 802-810 (2022). (DOI: 10.1016/j.powtec.2021.10.017) (abstract)
Experimental molecular dynamics for individual atomic-scale plastic events in nanoscale crystals, SX Zheng and S Shinzato and S Ogata and SX Mao, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 158, 104687 (2022). (DOI: 10.1016/j.jmps.2021.104687) (abstract)
Improving competitive evacuations with a vestibule structure designed from panel-like obstacles in the framework of the Social Force Model, IM Sticco and GA Frank and CO Dorso, SAFETY SCIENCE, 146, 105544 (2022). (DOI: 10.1016/j.ssci.2021.105544) (abstract)
Rheological study of the effects of size/shape of graphene oxide and SiO2 nanoparticles on shear thickening behaviour of polyethylene glycol 400-based fluid: molecular dynamics simulation, M Zojaji and A Hydarinasab and SH Hashemabadi and M Mehranpour, MOLECULAR SIMULATION, 48, 120-130 (2022). (DOI: 10.1080/08927022.2021.1992405) (abstract)
Molecular dynamics simulation of the interfacial evolution and whisker growth of copper-tin coating under electrothermal coupling, L Zhang and DJ Xiong and JF Li and LM Yin and ZX Yao and G Wang and LP Zhang and HH Zhang, COMPUTATIONAL MATERIALS SCIENCE, 202, 110981 (2022). (DOI: 10.1016/j.commatsci.2021.110981) (abstract)
Enhanced thermal buckling resistance of folded graphene reinforced nanocomposites with negative thermal expansion: From atomistic study to continuum mechanics modelling, SY Zhao and YY Zhang and D Chen and J Yang and S Kitipornchai, COMPOSITE STRUCTURES, 279, 114872 (2022). (DOI: 10.1016/j.compstruct.2021.114872) (abstract)
Harvesting net power and desalinating water by pressure-retarded membrane distillation, RZ Zhao and J Li and ZK Zhang and R Long and W Liu and ZC Liu, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 65, 214-220 (2022). (DOI: 10.1007/s11431-021-1926-6) (abstract)
Coarse-graining strategies for predicting properties of closely related polymer architectures: A case study of PEEK and PEKK, S Chattaraj and S Basu, JOURNAL OF MATERIALS RESEARCH, 37, 43-54 (2022). (DOI: 10.1557/s43578-021-00332-0) (abstract)
Shale gas transport through the inorganic cylindrical and conical nanopores: A density gradient driven molecular dynamics, L Zhang and C Liu and QB Li and SK Wang and SY Cai and EG Huo, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122126 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122126) (abstract)
Thermal transport characteristics of two-dimensional t-PdTe2 and its Janus structures, TT Miao and MX Xiang and DS Chen and M An and WG Ma, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122099 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122099) (abstract)
Oxygen Vacancy Injection as a Pathway to Enhancing Electromechanical Response in Ferroelectrics, KP Kelley and AN Morozovska and EA Eliseev and V Sharma and DE Yilmaz and ACT van Duin and P Ganesh and A Borisevich and S Jesse and P Maksymovych and N Balke and SV Kalinin and RK Vasudevan, ADVANCED MATERIALS, 34, 2106426 (2022). (DOI: 10.1002/adma.202106426) (abstract)
The electro-chemical properties and intercalation mechanism of low strain Li2TiO3 as a high-performance anode material for lithium-ion batteries, YT Xie and QY Wang and FP Gu and KS Dai and M Shui and J Shu, JOURNAL OF ALLOYS AND COMPOUNDS, 893, 162348 (2022). (DOI: 10.1016/j.jallcom.2021.162348) (abstract)
Effect of chute start angle and hopper change on burden distribution during the charging process of a bell-less top blast furnace with two parallel hoppers, G Holzinger and M Schatzl, POWDER TECHNOLOGY, 395, 669-680 (2022). (DOI: 10.1016/j.powtec.2021.10.005) (abstract)
Exploring thermal expansion of carbon-based nanosheets by machine- learning interatomic potentials, B Mortazavi and A Rajabpour and XY Zhuang and T Rabczuk and AV Shapeev, CARBON, 186, 501-508 (2022). (DOI: 10.1016/j.carbon.2021.10.059) (abstract)
Structures of Vanadium-Containing Silicate and Borosilicate Glasses: Vanadium Potential Development and MD Simulations, L Deng and XN Lu and JD Vienna and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 575, 121223 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121223) (abstract)
A molecular dynamics study of collisional heat transfer to nanoclusters in the gas phase, H Yang and GY Song and CJ Hogan, JOURNAL OF AEROSOL SCIENCE, 159, 105891 (2022). (DOI: 10.1016/j.jaerosci.2021.105891) (abstract)
Molecular structure and transport of ionic liquid confined in asymmetric graphene-coated silica nanochannel, XY Liu and XT Zong and S Xue and H Liu and MG He, JOURNAL OF MOLECULAR LIQUIDS, 345, 117869 (2022). (DOI: 10.1016/j.molliq.2021.117869) (abstract)
Phonon transport across GaN/AlN interface: Interfacial phonon modes and phonon local non-equilibrium analysis, WL Bao and ZL Wang and DW Tang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122090 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122090) (abstract)
Particle-Induced Erosional Behaviors of Diamond-Like Carbon Films, ZJ Lu and DK Fan and LC Bai, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 16, 2100412 (2022). (DOI: 10.1002/pssr.202100412) (abstract)
Atomic-scale investigation of cation doping and defect clustering in the anti-perovskite Na3OCl sodium-ion conductor, BA Goldmann and MJ Clarke and JA Dawson and MS Islam, JOURNAL OF MATERIALS CHEMISTRY A, 10, 2249-2255 (2022). (DOI: 10.1039/d1ta07588h) (abstract)
Hydrogen permeation behavior and mechanism of multi-layered graphene coatings and mitigation of hydrogen embrittlement of pipe steel, KJ Shi and S Xiao and QD Ruan and H Wu and GH Chen and CL Zhou and SH Jiang and K Xi and MH He and PK Chu, APPLIED SURFACE SCIENCE, 573, 151529 (2022). (DOI: 10.1016/j.apsusc.2021.151529) (abstract)
Material removal at atomic and close-to-atomic scale by high-energy photon: a case study using atomistic-continuum method, HJ An and JS Wang and FZ Fang, ADVANCES IN MANUFACTURING, 10, 59-71 (2022). (DOI: 10.1007/s40436-021-00374-x) (abstract)
Diffusion of water nanodroplets on graphene with double-vacancy: The constraining effects of defect, LJ Deng and JY Li and S Tang and ZY Guo, APPLIED SURFACE SCIENCE, 573, 151235 (2022). (DOI: 10.1016/j.apsusc.2021.151235) (abstract)
An overview of thermotransport in fluorite-related ionic oxides, L Momenzadeh and S Grieshammer and IV Belova and GE Murch, ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 236, 1103-1124 (2022). (DOI: 10.1515/zpch-2021-3107) (abstract)
Investigation on the aggregation structure of nanoparticle on the thermal conductivity of nanofluids by molecular dynamic simulations, JB Liao and AM Zhang and S Qing and XH Zhang and ZM Luo, POWDER TECHNOLOGY, 395, 584-591 (2022). (DOI: 10.1016/j.powtec.2021.10.007) (abstract)
Study on the tribological properties of copper coated by graphene and h-BN from the atomic scale, GQ Wang and G Zhao and JF Song and QJ Ding, APPLIED SURFACE SCIENCE, 573, 151548 (2022). (DOI: 10.1016/j.apsusc.2021.151548) (abstract)
Toward revealing atomic deformation mechanics in lithium disilicate and beta-quartz containing glass-ceramics, BH Deng and JT Harris and CM Smith and J Luo, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 990-1000 (2022). (DOI: 10.1111/jace.18162) (abstract)
Regulation of rapid boiling of nanofluids on the hybrid wall: A molecular dynamics simulation, Z Wang and L Li, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122059 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122059) (abstract)
Atomic simulation of the effect of orientation on tensile/compressive properties in nickel-based single crystal superalloys, Q Yin and YD Lian and ZX Wen and HQ Pei and JD Wang and ZF Yue, JOURNAL OF ALLOYS AND COMPOUNDS, 893, 162210 (2022). (DOI: 10.1016/j.jallcom.2021.162210) (abstract)
Molecular dynamics simulations of two-phase flow of n-alkanes with water in quartz nanopores, JL Xu and SY Zhan and WD Wang and YL Su and H Wang, CHEMICAL ENGINEERING JOURNAL, 430, 132800 (2022). (DOI: 10.1016/j.cej.2021.132800) (abstract)
Three-dimensional atomic packing in amorphous solids with liquid-like structure, YK Yuan and DS Kim and JH Zhou and DJ Chang and F Zhu and Y Nagaoka and Y Yang and M Pham and SJ Osher and O Chen and P Ercius and AK Schmid and JW Miao, NATURE MATERIALS, 21, 95-+ (2022). (DOI: 10.1038/s41563-021-01114-z) (abstract)
Atomistic simulations of Ag-Cu-Sn alloys based on a new modified embedded-atom method interatomic potential, WS Ko and JS Lee and DH Kim, JOURNAL OF MATERIALS RESEARCH, 37, 145-161 (2022). (DOI: 10.1557/s43578-021-00395-z) (abstract)
duf: Dynamic uncore frequency scaling to reduce power consumption, E Andre and R Dulong and A Guermouche and F Trahay, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 34, e6580 (2022). (DOI: 10.1002/cpe.6580) (abstract)
Design the RNA aptamer of PCA3 long non-coding ribonucleic acid by the coarse-grained molecular mechanics, HW Yang and SP Ju and TF Tseng, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 40, 13833-13847 (2022). (DOI: 10.1080/07391102.2021.1994881) (abstract)
Effect of CNT volume fractions on nonlinear vibrations of PMMA/CNT composite plates: A multiscale simulation, JF Wang and JP Yang and LH Tam and W Zhang, THIN-WALLED STRUCTURES, 170, 108513 (2022). (DOI: 10.1016/j.tws.2021.108513) (abstract)
Application advances of deep learning methods for de novo drug design and molecular dynamics simulation, QF Bai and S Liu and YN Tian and TY Xu and AJ Banegas-Luna and H Perez-Sanchez and JZ Huang and HX Liu and XJ Yao, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 12, e1581 (2022). (DOI: 10.1002/wcms.1581) (abstract)
Twister: Construction and structural relaxation of commensurate moire superlattices, S Naik and MH Naik and I Maity and M Jain, COMPUTER PHYSICS COMMUNICATIONS, 271, 108184 (2022). (DOI: 10.1016/j.cpc.2021.108184) (abstract)
Molecular dynamics simulation study of helium bubble growth on W/Ta semi-coherent interface, K Chen and HX Xie and YH Qie and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 558, 153340 (2022). (DOI: 10.1016/j.jnucmat.2021.153340) (abstract)
A geometrical model for grain boundary migration mediated formation of multifold twins, YB Chen and SC Zhao and QS Huang and Q Zhu and KX Song and HF Zhou and JW Wang, INTERNATIONAL JOURNAL OF PLASTICITY, 148, 103128 (2022). (DOI: 10.1016/j.ijplas.2021.103128) (abstract)
Finite size effect on the existence of the liquid-vapour spinodal curve, E Diaz-Herrera and E Ceron-Garcia and AB Gutierrez and GA Chapela, MOLECULAR PHYSICS, 120 (2022). (DOI: 10.1080/00268976.2021.1989071) (abstract)
Molecular dynamics simulation on spallation of 111 Cu/Ni nano- multilayers: Voids evolution under different shock pulse duration, YL Zhu and JN Hu and SL Huang and JJ Wang and GQ Luo and Q Shen, COMPUTATIONAL MATERIALS SCIENCE, 202, 110923 (2022). (DOI: 10.1016/j.commatsci.2021.110923) (abstract)
The near-surface microstructural evolution and the influence of Si particles during nanoscratching of nanocrystalline Al, X Luo and ZB Zhang and LJ Chen and YN Xiong and Y Shu and JZ He and CC Yin, APPLIED SURFACE SCIENCE, 573, 151533 (2022). (DOI: 10.1016/j.apsusc.2021.151533) (abstract)
Stable nanocrystalline structure attainment and strength enhancement of Cu base alloy using bi-modal distributed tungsten dispersoids, D Roy and S Pal and CS Tiwary and AK Gupta and PN Babu and R Mitra, PHILOSOPHICAL MAGAZINE, 102, 189-209 (2022). (DOI: 10.1080/14786435.2021.1988173) (abstract)
The role of topological defects on the mechanical properties of single- walled carbon nanotubes, DA Damasceno and CR Miranda, PHILOSOPHICAL MAGAZINE, 102, 210-227 (2022). (DOI: 10.1080/14786435.2021.1988174) (abstract)
Enhancing the ductile machinability of single-crystal silicon by laser- assisted diamond cutting, JY Ke and X Chen and CL Liu and JG Zhang and H Yang and JF Xu, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 118, 3265-3282 (2022). (DOI: 10.1007/s00170-021-08132-w) (abstract)
Manganese controlled transformation and twinning of the nanoscale austenite in low-carbon-medium-Mn steel, WY Xue and HF Zhang and YF Shen and N Jia, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 829, 142162 (2022). (DOI: 10.1016/j.msea.2021.142162) (abstract)
On calculations of basic structural parameters in multi-principal element small atomistic models, SZ Xu and SZ Chavoshi and YQ Su, COMPUTATIONAL MATERIALS SCIENCE, 202, 110942 (2022). (DOI: 10.1016/j.commatsci.2021.110942) (abstract)
Computational investigations of Bio-MOF membranes for uremic toxin separation, BA Palabiyik and M Batyrow and I Erucar, SEPARATION AND PURIFICATION TECHNOLOGY, 281, 119852 (2022). (DOI: 10.1016/j.seppur.2021.119852) (abstract)
Evaporation and heat transfer characteristics of CO2 , CF4 and CO2/CF4 on ZnO (10(1)over-bar0) , ZnO (0001) and ZnO (11(2)over-bar1) surfaces, K Zhang and LY Dan and Q Wang and J Li, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 182, 122015 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122015) (abstract)
In-situ formation of asymmetric thin-film, mixed-matrix membranes with ZIF-8 in dual-functional imidazole-based comb copolymer for high- performance CO2 capture, CS Lee and M Kang and KC Kim and JH Kim, JOURNAL OF MEMBRANE SCIENCE, 642, 119913 (2022). (DOI: 10.1016/j.memsci.2021.119913) (abstract)
Thermal transport in planar sp(2)-hybridized carbon allotropes: A comparative study of biphenylene network, pentaheptite and graphene, PH Ying and T Liang and Y Du and J Zhang and XL Zeng and Z Zhong, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122060 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122060) (abstract)
Nonnegligible role of rigidity/flexibility for efficient CO2 separation in SILMs: A molecular dynamics simulation study, TM Fang and XS Meng and GH Zhou and K Jiang and XM Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 183, 122058 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122058) (abstract)
Thermal transport property in pyrochlore-type and fluorite-type A(2)B(2)O(7) oxides by molecular dynamics simulation, JW Che and XZ Wang and XY Liu and GY Liang and SL Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 182, 122038 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.122038) (abstract)
A universal mechanical framework for noncovalent interface in laminated nanocomposites, ZZ He and YB Zhu and HA Wu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 158, 104560 (2022). (DOI: 10.1016/j.jmps.2021.104560) (abstract)
Diamane quasicrystals, LA Chernozatonskii and VA Demin and AG Kvashnin and DG Kvashnin, APPLIED SURFACE SCIENCE, 572, 151362 (2022). (DOI: 10.1016/j.apsusc.2021.151362) (abstract)
Synergetic enhancement of heat storage density and heat transport ability of phase change materials inlaid in 3D hierarchical ceramics, QY Luo and XL Liu and HL Wang and Q Xu and Y Tian and T Liang and QB Liu and Z Liu and XH Yang and YM Xuan and YL Li and YL Ding, APPLIED ENERGY, 306, 117995 (2022). (DOI: 10.1016/j.apenergy.2021.117995) (abstract)
Fracture and strength of single-atom-thick hexagonal materials, MQ Le, COMPUTATIONAL MATERIALS SCIENCE, 201, 110854 (2022). (DOI: 10.1016/j.commatsci.2021.110854) (abstract)
Molecular dynamic simulation of the impact of thermal maturity and reservoir temperature on the contact angle and wettability of kerogen, A Jagadisan and Z Heidari, FUEL, 309, 122039 (2022). (DOI: 10.1016/j.fuel.2021.122039) (abstract)
Modified embedded-atom method interatomic potentials for Al-Cu, Al-Fe and Al-Ni binary alloys: From room temperature to melting point, A Mahata and T Mukhopadhyay and MA Zaeem, COMPUTATIONAL MATERIALS SCIENCE, 201, 110902 (2022). (DOI: 10.1016/j.commatsci.2021.110902) (abstract)
Computer aided molecular design coupled with molecular dynamics as a novel approach to design new lubricants, D Valencia-Marquez and A Flores-Tlacuahuac and AJ Garcia-Cuellar and L Ricardez-Sandoval, COMPUTERS & CHEMICAL ENGINEERING, 156, 107523 (2022). (DOI: 10.1016/j.compchemeng.2021.107523) (abstract)
Tetrachiral nanostructured metallic glasses with mechanically tunable performance, YH Zhang and JJ Li and QS Zhang and SH Ding and WW Wu and R Xia, MATERIALS CHEMISTRY AND PHYSICS, 276, 125315 (2022). (DOI: 10.1016/j.matchemphys.2021.125315) (abstract)
Atomistic observation on diffusion-mediated friction between single- asperity contacts, Y He and DS She and ZY Liu and X Wang and L Zhong and CM Wang and GF Wang and SX Mao, NATURE MATERIALS, 21, 173-+ (2022). (DOI: 10.1038/s41563-021-01091-3) (abstract)
Negative Poisson's ratio from pentagons: A new auxetic structure combining three different auxetic mechanisms, S Winczewski and J Rybicki, COMPUTATIONAL MATERIALS SCIENCE, 201, 110914 (2022). (DOI: 10.1016/j.commatsci.2021.110914) (abstract)
On the significance of interfacial chemistry on the strength of fly ash-cement composites, M Shishehbor and D Sakaniwa and D Stefaniuk and KJ Krakowiak and MJA Qomi, CEMENT AND CONCRETE RESEARCH, 151, 106619 (2022). (DOI: 10.1016/j.cemconres.2021.106619) (abstract)
Dependence of the ZrO2 growth on the crystal orientation: growth simulations and magnetron sputtering, J Houska and J Rezek and R Cerstvy, APPLIED SURFACE SCIENCE, 572, 151422 (2022). (DOI: 10.1016/j.apsusc.2021.151422) (abstract)
A structural criterion for simulation of optimalion-stimulated plasma growth of chained carbon, E Buntov and K Arslanov, PLASMA PROCESSES AND POLYMERS, 19, e2100135 (2022). (DOI: 10.1002/ppap.202100135) (abstract)
Role of shape on the forces on an intruder moving through a dense granular medium, BK Tripura and S Kumar and KA Reddy and J Talbot, PARTICULATE SCIENCE AND TECHNOLOGY, 40, 651-661 (2022). (DOI: 10.1080/02726351.2021.1983905) (abstract)
Permeation by Electrowetting Actuation: Revealing the Prospect of a Micro-valve Based on Ionic Liquid, JR Zhang and K Zhang and WZ Wang and A Shahzad and YF Cheng and GB Cai, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 608, 114-119 (2022). (DOI: 10.1016/j.jcis.2021.09.119) (abstract)
Grain boundary heredity from Cu/Al solid-liquid interface via diffusion during the solidification processes, JP Zhang and AX Mao and JF Wang and CY Liu and JP Xie and Y Jia, CHEMICAL PHYSICS, 552, 111369 (2022). (DOI: 10.1016/j.chemphys.2021.111369) (abstract)
Boron nitride nanosheet as a promising reinforcement for cementitious composites, JL Liu and W Jian and D Lau, APPLIED SURFACE SCIENCE, 572, 151395 (2022). (DOI: 10.1016/j.apsusc.2021.151395) (abstract)
Diffusion and mechanical properties of Ti2AlNb and TA15 interface: From experiments to molecular dynamics, P Li and LS Wang and B Wang and SL Yan and M Meng and XH Ji and KM Xue, VACUUM, 195, 110637 (2022). (DOI: 10.1016/j.vacuum.2021.110637) (abstract)
Analysis of mechanical and thermal characterization of hexagonal boron nitride using a molecular dynamics simulation with the new Dreiding force field, Y Oh and H Jung and KJ Bae and Y Kim and J Yu, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 29, 6957-6965 (2022). (DOI: 10.1080/15376494.2021.1989639) (abstract)
Insight into acetylene plasma deposition using molecular dynamics simulations, P Brault and M Ji and D Sciacqua and F Poncin-Epaillard and J Berndt and E Kovacevic, PLASMA PROCESSES AND POLYMERS, 19, e2100103 (2022). (DOI: 10.1002/ppap.202100103) (abstract)
Atomistic insights into heterogeneous reaction of formic acid on mineral oxide particles, SD Yuan and SS Liu and YZ Du and XY Wang and H Zhang and SL Yuan, CHEMOSPHERE, 287, 132430 (2022). (DOI: 10.1016/j.chemosphere.2021.132430) (abstract)
Perovskite crystal symmetry and oxygen-ion transport: a molecular- dynamics study of perovskite, E Robens and R Rauschen and J Kaub and JP Parras and D Kemp and CL Freeman and RA De Souza, JOURNAL OF MATERIALS CHEMISTRY A, 10, 2388-2397 (2022). (DOI: 10.1039/d1ta06293j) (abstract)
A novel approach for studying crack propagation in polycrystalline graphene using machine learning algorithms, MSR Elapolu and MIR Shishir and A Tabarraei, COMPUTATIONAL MATERIALS SCIENCE, 201, 110878 (2022). (DOI: 10.1016/j.commatsci.2021.110878) (abstract)
Evolution of layer distance and structural arrangement of graphene oxide with various oxygen content and functional types in low temperature: A ReaxFF molecular dynamics simulation, YS Bu and KJ Li and ZX Xiong and Z Liang and JL Zhang and ZS Bi and H Zhang, APPLIED SURFACE SCIENCE, 572, 151390 (2022). (DOI: 10.1016/j.apsusc.2021.151390) (abstract)
External electric field enhances CO2 geological Storage: A molecular dynamics simulation, B Liao and ZL Zhang and DS Wang and Y Xu and YP Wei and WC Bao and KH Lv and JT Wang and YD Wang, APPLIED SURFACE SCIENCE, 572, 151312 (2022). (DOI: 10.1016/j.apsusc.2021.151312) (abstract)
Nanofibrous membranes comprising intrinsically microporous polyimides with embedded metal-organic frameworks for capturing volatile organic compounds, F Topuz and MA Abdulhamid and R Hardian and T Holtzl and G Szekely, JOURNAL OF HAZARDOUS MATERIALS, 424, 127347 (2022). (DOI: 10.1016/j.jhazmat.2021.127347) (abstract)
Efficient generation of self-avoiding, semiflexible rotational isomeric chain ensembles in bulk, in confined geometries, and on surfaces, O Weismantel and AA Galata and M Sadeghi and A Kroger and M Kroger, COMPUTER PHYSICS COMMUNICATIONS, 270, 108176 (2022). (DOI: 10.1016/j.cpc.2021.108176) (abstract)
TPMD toolkit: A toolkit for studying rate processes using molecular dynamics trajectories and performing temperature programmed molecular dynamics calculations, S Shivpuje and A Chatterjee, COMPUTER PHYSICS COMMUNICATIONS, 270, 108177 (2022). (DOI: 10.1016/j.cpc.2021.108177) (abstract)
An investigation of tribochemical reaction kinetics from the perspective of tribo-oxidation, HX Yu and ZW Zheng and HJ Chen and D Qiao and DP Feng and ZB Gong and GJ Dong, TRIBOLOGY INTERNATIONAL, 165, 107289 (2022). (DOI: 10.1016/j.triboint.2021.107289) (abstract)
Multiscale mechanics of yttria film formation during plasma spray coating, Y Kim and J Kim and JW Han and J Choi, APPLIED SURFACE SCIENCE, 572, 151416 (2022). (DOI: 10.1016/j.apsusc.2021.151416) (abstract)
A molecular dynamics investigation on the effects of electrostatic forces on nanoscale thin film evaporation, U Gonzalez-Valle and B Ramos-Alvarado, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 182, 121981 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.121981) (abstract)
On the formation of {11(2)over-bar2} boundary via {10(1)over- bar2}-{01(1)over-bar2} twin-twin interaction in magnesium, AH Zahiri and L Carneiro and J Ombogo and P Chakraborty and L Cao, COMPUTATIONAL MATERIALS SCIENCE, 201, 110887 (2022). (DOI: 10.1016/j.commatsci.2021.110887) (abstract)
Molecular dynamic characteristic temperatures for predicting metallic glass forming ability, LE Schultz and B Afflerbach and I Szlufarska and D Morgan, COMPUTATIONAL MATERIALS SCIENCE, 201, 110877 (2022). (DOI: 10.1016/j.commatsci.2021.110877) (abstract)
Graphene as solid lubricant vertically buried into iron contact surface by annealing for superlubricity, LV Sang and N Sugimura and H Washizu, TRIBOLOGY INTERNATIONAL, 165, 107288 (2022). (DOI: 10.1016/j.triboint.2021.107288) (abstract)
Selective adsorption of acidic gases from ternary mixture by acetate- and sulfonate-based ionic liquids at molecular level, S Velioglu, TURKISH JOURNAL OF CHEMISTRY, 46, 157-168 (2022). (DOI: 10.3906/kim-2103-34) (abstract)
Tensile ductility and necking in consolidated amorphous alumina, YM Zhang and HD Liu and S Sundararaman and LP Huang and YF Shi, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 958-965 (2022). (DOI: 10.1111/jace.18127) (abstract)
Molecular dynamics simulation of interface atomic diffusion in ultrasonic metal welding Effect of crystal orientation and sliding velocity, S Mostafavi and F Bamer and B Markert, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 118, 2339-2353 (2022). (DOI: 10.1007/s00170-021-07987-3) (abstract)
Toward homogenous AlN via reaction of Al nanoparticles with N-2 and NH3: Reactive molecular dynamics simulation, L Song and Z Mei and SY Xu and FQ Zhao and XH Ju, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 1343-1357 (2022). (DOI: 10.1111/jace.18123) (abstract)
Inverse size effects in un-notched and notched metallic glass thin films, MY Shi and JY Chen and C Chen, JOURNAL OF NON-CRYSTALLINE SOLIDS, 575, 121172 (2022). (DOI: 10.1016/j.jnoncrysol.2021.121172) (abstract)
Machine learning for the design and discovery of zeolites and porous crystalline materials, A Gandhi and MMF Hasan, CURRENT OPINION IN CHEMICAL ENGINEERING, 35, 100739 (2022). (DOI: 10.1016/j.coche.2021.100739) (abstract)
A Molecular Dynamics Investigation on Methane Flow and Water Droplets Sliding in Organic Shale Pores with Nano-structured Roughness, W Yong and YF Zhou, TRANSPORT IN POROUS MEDIA, 144, 69-87 (2022). (DOI: 10.1007/s11242-021-01685-0) (abstract)
Phase stability and mechanical property of W-Cu solid solutions from a newly derived W-Cu potential, LY Yang and YJ Shen and ST Mi and JL Fan and HR Gong, PHYSICA B-CONDENSED MATTER, 624, 413436 (2022). (DOI: 10.1016/j.physb.2021.413436) (abstract)
Molecular dynamics simulation of ionic liquid electrospray: Microscopic presentation of the effects of mixed ionic liquids, WJ Zheng and XH Liu and JR Zhang and YF Cheng and WZ Wang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 182, 121983 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.121983) (abstract)
Insight on the structural changes of Glass-Ceramics during nanoindentation derived from Reactive Force-Field-Based molecular dynamic simulations, SH Zhang and XG Guo and S Yuan and ZJ Jin and WC Tang, APPLIED SURFACE SCIENCE, 571, 151375 (2022). (DOI: 10.1016/j.apsusc.2021.151375) (abstract)
Modeling and Analysis of the Geometry-Dependent Mechanical and Thermal Properties of Coiled Carbon Nanotubes, Y Chen and HS Qin and YL Liu and QX Pei and YW Zhang, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 16, 2100360 (2022). (DOI: 10.1002/pssr.202100360) (abstract)
Evaluating equilibrium and kinetics of CO2 and N-2 adsorption into amine-functionalized metal-substituted MIL-101 frameworks using molecular simulation, M Sedighi and MR Talaie and H Sabzyan and S Aghamiri and P Chen, FUEL, 308, 121965 (2022). (DOI: 10.1016/j.fuel.2021.121965) (abstract)
Shear stress relaxation through the motion of edge dislocations in Cu and Cu-Ni solid solution: A molecular dynamics and discrete dislocation study, IA Bryukhanov and VA Emelyanov, COMPUTATIONAL MATERIALS SCIENCE, 201, 110885 (2022). (DOI: 10.1016/j.commatsci.2021.110885) (abstract)
Roles of energy dissipation and asymmetric wettability in spontaneous imbibition dynamics in a nanochannel, A Hubao and ZB Yang and R Hu and YF Chen, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 607, 1023-1035 (2022). (DOI: 10.1016/j.jcis.2021.09.051) (abstract)
The behaviour of Boron Carbide under shock compression conditions: MD simulation results, HC Cekil and M Ozdemir, COMPUTATIONAL MATERIALS SCIENCE, 201, 110872 (2022). (DOI: 10.1016/j.commatsci.2021.110872) (abstract)
A unified atomic energy release rate criterion for nonlinear brittle fracture in graphene nanoribbons, PF Jia and K Huang and T Sumigawa and T Shimada and LC Guo and T Kitamura, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 234, 111260 (2022). (DOI: 10.1016/j.ijsolstr.2021.111260) (abstract)
Modeling percentages of cohesive and adhesive debonding in bitumen- aggregate interfaces using molecular dynamics approaches, PX Chen and X Luo and YM Gao and YQ Zhang, APPLIED SURFACE SCIENCE, 571, 151318 (2022). (DOI: 10.1016/j.apsusc.2021.151318) (abstract)
Strain Engineering for the Kapitza Resistance of the ZrO2/alpha-Al2O3 and YSZ/alpha-Al2O3 Interfaces, YX Xue and JW Jiang, ACTA MECHANICA SOLIDA SINICA, 35, 101-112 (2022). (DOI: 10.1007/s10338-021-00266-4) (abstract)
Shock-induced spallation in single-crystalline tantalum at elevated temperatures through molecular dynamics modeling, YT Wang and XG Zeng and X Yang and TL Xu, COMPUTATIONAL MATERIALS SCIENCE, 201, 110870 (2022). (DOI: 10.1016/j.commatsci.2021.110870) (abstract)
Development of a 2NN-MEAM potential for Ti-B system and studies of the temperature dependence of the nanohardness of TiB2, S Attarian and SP Xiao, COMPUTATIONAL MATERIALS SCIENCE, 201, 110875 (2022). (DOI: 10.1016/j.commatsci.2021.110875) (abstract)
Multiscale Concurrent Atomistic-Continuum (CAC) modeling of multicomponent alloys, KV Chu and A Diaz and YP Chen and T Zhu and DL McDowell, COMPUTATIONAL MATERIALS SCIENCE, 201, 110873 (2022). (DOI: 10.1016/j.commatsci.2021.110873) (abstract)
Molecular dynamics simulations of R32/R1234yf nanoscale boiling on a smooth substrate, XH Wu and Z Yang and YY Duan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 182, 121944 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.121944) (abstract)
Improving boiling heat transfer with hydrophilic/hydrophobic patterned flat surface: A molecular dynamics study, W Deng and S Ahmad and HQ Liu and JT Chen and JY Zhao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 182, 121974 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.121974) (abstract)
Kinetic Monte Carlo simulation of ZrO2 coating deposited by EB-PVD, J Gao and YH Jing and XD He and CZ Jiang and GP Song and YT Zheng and YL Bai, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 830-841 (2022). (DOI: 10.1111/jace.18098) (abstract)
Artificial neural network molecular mechanics of iron grain boundaries, Y Shiihara and R Kanazawa and D Matsunaka and I Lobzenko and T Tsuru and M Kohyama and H Mori, SCRIPTA MATERIALIA, 207, 114268 (2022). (DOI: 10.1016/j.scriptamat.2021.114268) (abstract)
Explosive boiling of argon nanofilms in the Wenzel or Cassie state on high-temperature nanopillar-arrayed surfaces, BX Zhang and X He and SL Wang and SF Zheng and YR Yang and XD Wang and DJ Lee, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 172, 107282 (2022). (DOI: 10.1016/j.ijthermalsci.2021.107282) (abstract)
Mesoscopic simulation of thermal conductivities of 3D carbon nanotubes, graphene and their epoxy resin based composites, XM Yang and FX Meng and XY Zhang and BY Cao and Y Fu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 172, 107273 (2022). (DOI: 10.1016/j.ijthermalsci.2021.107273) (abstract)
Simulation-based methodology to assess the lattice defects creation as energy storing process, R Ponciroli and P Shriwise and ZG Mei and N Stauff and A Petersen and P Romano, ANNALS OF NUCLEAR ENERGY, 165, 108691 (2022). (DOI: 10.1016/j.anucene.2021.108691) (abstract)
Investigation of the degree of local structural similarity between the parent-liquid and children-crystal states for a model soft matter system, VA Levashov and RE Ryltsev and NM Chtchelkatchev, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 585, 126387 (2022). (DOI: 10.1016/j.physa.2021.126387) (abstract)
Insight into molecular rearrangement of a sessile ionic nanodroplet with applied electric field, S Chatterjee and I Kumar and KC Ghanta and A Hens and G Biswas, CHEMICAL ENGINEERING SCIENCE, 247, 117083 (2022). (DOI: 10.1016/j.ces.2021.117083) (abstract)
Reactive molecular dynamics simulations of nickel-based heterometallic catalysts for hydrogen evolution in an alkaline KOH solution, ST Oyinbo and TC Jen, COMPUTATIONAL MATERIALS SCIENCE, 201, 110860 (2022). (DOI: 10.1016/j.commatsci.2021.110860) (abstract)
Implementing a neural network interatomic model with performance portability for emerging exascale architectures, S Desai and ST Reeve and JF Belak, COMPUTER PHYSICS COMMUNICATIONS, 270, 108156 (2022). (DOI: 10.1016/j.cpc.2021.108156) (abstract)
Molecular Dynamics-Based Tension Simulation of Plastic Deformation of 2D Nanotwinned Copper Under Uniaxial Stress Conditions: Evolution of Dislocations and Secondary Twinning, YM Qi and TW He and ML Feng, METALS AND MATERIALS INTERNATIONAL, 28, 1611-1619 (2022). (DOI: 10.1007/s12540-021-01041-3) (abstract)
On the reactive coagulation of incipient soot nanoparticles, DY Hou and L Pascazio and J Martin and YX Zhou and M Kraft and XQ You, JOURNAL OF AEROSOL SCIENCE, 159, 105866 (2022). (DOI: 10.1016/j.jaerosci.2021.105866) (abstract)
The divergence of nearby trajectories in soft-sphere DEM, WD Fullmer and R Porcu and J Musser and AS Almgren and I Srivastava, PARTICUOLOGY, 63, 1-8 (2022). (DOI: 10.1016/j.partic.2021.06.008) (abstract)
Phonon heat transport in two-dimensional phagraphene-graphene superlattice, O Farzadian and F Yousefi and C Spitas and KV Kostas, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 182, 121917 (2022). (DOI: 10.1016/j.ijheatmasstransfer.2021.121917) (abstract)
Intragranular and Intergranular Crack Propagation in Nanocrystalline Ni Under Single-Cycle Mode I Loading, Y Feng and J Li and XH Yang, METALS AND MATERIALS INTERNATIONAL, 28, 1590-1598 (2022). (DOI: 10.1007/s12540-021-01037-z) (abstract)
Visual analysis of defect clustering in 3D irradiation damage simulation data, GQ Wu and DY Lin and HW Wang and LQ Liu, JOURNAL OF VISUALIZATION, 25, 31-45 (2022). (DOI: 10.1007/s12650-021-00769-9) (abstract)
Identification of hub genes in common cancers of women in India and targeting for the search of anticancer agent from Punica granatum phytoconstituent using interaction network analysis and virtual screening, A Mishra and V Mulpuru and N Mishra, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 40, 12683-12689 (2022). (DOI: 10.1080/07391102.2021.1975563) (abstract)
Interfacial resistance of gas transport through rigid and flexible zeolites, JS Song and L Liu and C Liu and XC Gao, SEPARATION AND PURIFICATION TECHNOLOGY, 278, 119529 (2022). (DOI: 10.1016/j.seppur.2021.119529) (abstract)
Mechanisms for kerogen wettability transition from water-wet to CO2-wet: Implications for CO2 sequestration, J Zhou and JJ Zhang and JP Yang and ZH Jin and KH Luo, CHEMICAL ENGINEERING JOURNAL, 428, 132020 (2022). (DOI: 10.1016/j.cej.2021.132020) (abstract)
Molecular-level insights into the structure stability of CH4-C2H6 hydrates, RY Zheng and XL Li and S Negahban, CHEMICAL ENGINEERING SCIENCE, 247, 117039 (2022). (DOI: 10.1016/j.ces.2021.117039) (abstract)
Atomic structure of grain boundaries in UO2 Bicrystals: A coupled high resolution transmission electron Microscopy/Atomistic simulation approach, E Bourasseau and C Onofri and A Ksibi and X Iltis and RC Belin and G Lapertot, SCRIPTA MATERIALIA, 206, 114191 (2022). (DOI: 10.1016/j.scriptamat.2021.114191) (abstract)
Molecular dynamics study on the effect of polymer physisorption on the thermal conductivity of cross-linked functionalized carbon nanotubes, S Ajori and S Haghighi and R Ansari, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 236, 3663-3671 (2022). (DOI: 10.1177/09544062211042405) (abstract)
Molecular dynamics simulation to explore the synergistic inhibition effect of kinetic and thermodynamic hydrate inhibitors, Z Li and Y Zhang and YM Shen and LW Cheng and B Liu and KL Yan and GJ Chen and TD Li, ENERGY, 238, 121697 (2022). (DOI: 10.1016/j.energy.2021.121697) (abstract)
Review: materials and modelling for organic photovoltaic devices, O Doat and BH Barboza and A Batagin-Neto and D Begue and RC Hiorns, POLYMER INTERNATIONAL, 71, 6-25 (2022). (DOI: 10.1002/pi.6280) (abstract)
Molecular dynamics simulation of atomic diffusion in friction stir spot welded Al to Cu joints, O Mypati and PP Kumar and P Iqbal and SK Pal and P Srirangam, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 29, 6053-6059 (2022). (DOI: 10.1080/15376494.2021.1972188) (abstract)
Thermal transport enhancement resolution for graphene/Si and graphene/ SiC interfaces, YQ Tang and Z Zhang and L Li and J Guo and P Yang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 171, 107231 (2022). (DOI: 10.1016/j.ijthermalsci.2021.107231) (abstract)
Physical Origin of Distinct Mechanical Properties of Polymer Tethered Graphene Nanosheets Reinforced Polymer Nanocomposites Revealed by Nonequilibrium Molecular Dynamics Simulations, X Zhang and JL Chen and TX Liu, MACROMOLECULAR THEORY AND SIMULATIONS, 31, 2100044 (2022). (DOI: 10.1002/mats.202100044) (abstract)
The impact of the thermostats on the non-equilibrium computer simulations of the interfacial thermal conductance, JD Olarte-Plata and F Bresme, MOLECULAR SIMULATION, 48, 87-98 (2022). (DOI: 10.1080/08927022.2021.1959033) (abstract)
How water wets and self-hydrophilizes nanopatterns of physisorbed hydrocarbons, D Diaz and O Nickel and N Moraga and RE Catalan and MJ Retamal and H Zelada and M Cisternas and R Meissner and P Huber and TP Corrales and UG Volkmann, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 606, 57-66 (2022). (DOI: 10.1016/j.jcis.2021.07.121) (abstract)
Molecular dynamics simulation study on nanofilm boiling of water with insoluble gas, LF Wu and YZ Tang and LX Ma and SY Feng and Y He, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 171, 107212 (2022). (DOI: 10.1016/j.ijthermalsci.2021.107212) (abstract)
UItra-low friction and edge-pinning effect in large-lattice-mismatch van der Waals heterostructures, MZ Liao and P Nicolini and LJ Du and JH Yuan and SP Wang and H Yu and J Tang and P Cheng and K Watanabe and T Taniguchi and L Gu and VEP Claerbout and A Silva and D Kramer and T Polcar and R Yang and DX Shi and GY Zhang, NATURE MATERIALS, 21, 47-+ (2022). (DOI: 10.1038/s41563-021-01058-4) (abstract)
Experimental and atomistic study of high speed collisions of gold nanoparticles with a gold substrate: Validation of interatomic potentials, A Plack and M Bierwirth and AP Weber and N Gunkelmann, JOURNAL OF AEROSOL SCIENCE, 159, 105846 (2022). (DOI: 10.1016/j.jaerosci.2021.105846) (abstract)
Deciphering van der Waals interaction between polypropylene and carbonated fly ash from experimental and molecular simulation, S Hwang and SH Jin and Y Kim and JS Seo and JI So and J Kim and Y Lee and SH Baeck and SE Shim and Y Qian, JOURNAL OF HAZARDOUS MATERIALS, 421, 126725 (2022). (DOI: 10.1016/j.jhazmat.2021.126725) (abstract)
Argon cluster-ion sputter yield: Molecular dynamics simulations on silicon and equation for estimating total sputter yield, PJ Cumpson and M Jaskiewicz and WK Kim, SURFACE AND INTERFACE ANALYSIS, 54, 341-348 (2022). (DOI: 10.1002/sia.6996) (abstract)
Design criterion regarding the edge waviness and sharpness for micro diamond cutting tool, HZ Liu and WJ Zong, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 299, 117300 (2022). (DOI: 10.1016/j.jmatprotec.2021.117300) (abstract)
Strengthening boron carbide by doping Si into grain boundaries, YD Shen and MY Yang and WA Goddard and Q An, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 105, 2978-2989 (2022). (DOI: 10.1111/jace.18028) (abstract)
The importance of reference frame for pressure at the liquid-vapour interface, ER Smith, MOLECULAR SIMULATION, 48, 57-72 (2022). (DOI: 10.1080/08927022.2021.1953697) (abstract)
Tribological Behavior of Poly(tetrafluoroethylene) (PTFE) and Its Composites Reinforced by Carbon Nanotubes and Graphene Sheets: Molecular Dynamics Simulation, Q Xu and J Zhang and YZ Hu and TB Ma, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 16, 2100298 (2022). (DOI: 10.1002/pssr.202100298) (abstract)
Sintering mechanism of calcium oxide/calcium carbonate during thermochemical heat storage process, XK Tian and SC Lin and J Yan and CY Zhao, CHEMICAL ENGINEERING JOURNAL, 428, 131229 (2022). (DOI: 10.1016/j.cej.2021.131229) (abstract)
Investigation of the adhesive contact between a diamond indenter and single-Crystal copper substrate at low temperatures, QY Lin and YH Zhang and T Yue and SK Wan and J Hong, JOURNAL OF ADHESION, 98, 2078-2093 (2022). (DOI: 10.1080/00218464.2021.1952871) (abstract)
Capacitance and Structure of Electric Double Layers: Comparing Brownian Dynamics and Classical Density Functional Theory, P Cats and RS Sitlapersad and WK den Otter and AR Thornton and R van Roij, JOURNAL OF SOLUTION CHEMISTRY, 51, 296-319 (2022). (DOI: 10.1007/s10953-021-01090-7) (abstract)
Modelling aggregates of cetyltrimethylammonium bromide on gold surfaces using dissipative particle dynamics simulations, YW Liu and JC Wei and D Frenkel and A Widmer-Cooper, MOLECULAR SIMULATION, 48, 872-881 (2022). (DOI: 10.1080/08927022.2021.1948546) (abstract)
A computational toolbox for molecular property prediction based on quantum mechanics and quantitative structure-property relationship, QL Liu and YK Jiang and L Zhang and J Du, FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING, 16, 152-167 (2022). (DOI: 10.1007/s11705-021-2060-z) (abstract)
Experimentally validated atomistic simulation of the effect of relevant grinding parameters on work piece topography, internal stresses, and microstructure, SJ Eder and PG Grutzmacher and T Spenger and H Heckes and H Rojacz and A Nevosad and F Haas, FRICTION, 10, 608-629 (2022). (DOI: 10.1007/s40544-021-0523-3) (abstract)
Comparative analysis of porosity coarse-graining techniques for discrete element simulations of dense particulate systems, M Kalderon and E Smith and C O'Sullivan, COMPUTATIONAL PARTICLE MECHANICS, 9, 199-219 (2022). (DOI: 10.1007/s40571-021-00402-4) (abstract)
The shape of two-dimensional and three-dimensional drops on flat and curved hydrophilic substrates: variational, numerical and molecular dynamics simulation investigations, M Foroutan and MT Rad and A Boudaghi and H Ataeizadeh, JOURNAL OF THE IRANIAN CHEMICAL SOCIETY, 19, 423-433 (2022). (DOI: 10.1007/s13738-021-02309-6) (abstract)
Environmentally Benign Blue Emissive Films from Host-Dopant Interaction of PLA-Bischalcone Combination with High UV Endurance, AJ Pai and BK Sarojini and KR Harshitha and A Soldera, JOURNAL OF POLYMERS AND THE ENVIRONMENT, 30, 373-384 (2022). (DOI: 10.1007/s10924-021-02196-1) (abstract)
Determination of clay-water contact angle via molecular dynamics and deep-learning enhanced methods, XY Song and Z Zhang, ACTA GEOTECHNICA, 17, 511-525 (2022). (DOI: 10.1007/s11440-021-01238-1) (abstract)
Inhibiting manganese (II) from catalyzing electrolyte decomposition in lithium-ion batteries, XH Luo and LD Xing and J Vatamanu and JW Chen and JK Chen and MZ Liu and C Wang and K Xu and WS Li, JOURNAL OF ENERGY CHEMISTRY, 65, 1-8 (2022). (DOI: 10.1016/j.jechem.2021.05.022) (abstract)
Mechanism of crack evolution in nano-indentation of single crystal silicon by atomistic simulations and theoretical analysis, YQ Zhou and HF Dai and P Li, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 236, 997-1008 (2022). (DOI: 10.1177/09544062211006442) (abstract)
Size-dependent melting phenomena in silver metal nanoclusters using molecular dynamics simulations, MP Samantaray and SS Sarangi, INDIAN JOURNAL OF PHYSICS, 96, 2285-2292 (2022). (DOI: 10.1007/s12648-021-02144-8) (abstract)
Multifunctional strain-controlled graphdiyne membrane for gas separation: a theoretical study, X Zheng and B Liu and GJ Chen, MOLECULAR SIMULATION, 48, 866-871 (2022). (DOI: 10.1080/08927022.2021.1926456) (abstract)
Melting line and thermodynamic properties of a supeionic compound SrCl2 by molecular dynamics simulation, YD Fomin, PHYSICS AND CHEMISTRY OF LIQUIDS, 60, 59-67 (2022). (DOI: 10.1080/00319104.2021.1916934) (abstract)
Molecular dynamics simulation of enhanced interfacial cohesive behavior of Ni-coated MWCNT/Mg composites, X Zhou and GL Jiang and SY Song and JL Li and LM Liu, COMPOSITE INTERFACES, 29, 97-110 (2022). (DOI: 10.1080/09276440.2021.1898255) (abstract)
A thermomechanical comparative study on carbon and boron nitride nanotube-reinforced polymer composites, S Yang, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 29, 3556-3569 (2022). (DOI: 10.1080/15376494.2021.1905916) (abstract)
An assessment of SPH simulations of sudden expansion/contraction 3-D channel flows, F Sofos and E Chatzoglou and A Liakopoulos, COMPUTATIONAL PARTICLE MECHANICS, 9, 101-115 (2022). (DOI: 10.1007/s40571-021-00396-z) (abstract)
On the theoretical and molecular dynamic methods for natural frequencies of multilayer graphene nanosheets incorporating nonlocality and interlayer shear effects, M Nikfar and E Taati and M Asghari, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 29, 2873-2883 (2022). (DOI: 10.1080/15376494.2021.1880675) (abstract)
Oscillating friction of nanoscale capillary bridge, S Wu and YQ He and QS Zheng and M Ma, FRICTION, 10, 200-208 (2022). (DOI: 10.1007/s40544-020-0396-x) (abstract)
Probing adhesive interactions of self-assembled monolayers of Biphenyldithiol on Au(111): molecular dynamics simulation of force- distance measurements in atomic force microscopy, TE Dirama, SOFT MATERIALS, 20, 269-277 (2022). (DOI: 10.1080/1539445X.2020.1857770) (abstract)
Numerical modeling of low-temperature and low-pressure sintering of silver microparticles based on surface and grain boundary diffusion mechanisms, XD Wang and L Benabou, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 29, 1601-1613 (2022). (DOI: 10.1080/15376494.2020.1831659) (abstract)
Study the effect of Ag nanoparticles on the kinetics of CO2 hydrate growth by molecular dynamics simulation, M. H. Mahmoodi, M. Manteghian, P. Naeiji, Journal of Molecular Liquids, 343, 117668 (2021). (DOI: 10.1016/j.molliq.2021.117668) (abstract)
Shape Analysis of Energy Polydisperse Polymers, TV Singh and LS Shagolsem, MACROMOLECULAR SYMPOSIA, 399, 2100002 (2021). (DOI: 10.1002/masy.202100002) (abstract)
Static and Dynamics of Concentrated Colloidal System Close to the Freezing Transition: Effect of Varying Particle Softness, J Samukcham and LS Shagolsem, MACROMOLECULAR SYMPOSIA, 399, 2100038 (2021). (DOI: 10.1002/masy.202100038) (abstract)
Molecular Dynamics Simulations of 2d Size-Polydisperse Fluid Close to the Freezing Transition, J Pame and LS Shagolsem, MACROMOLECULAR SYMPOSIA, 399, 2100037 (2021). (DOI: 10.1002/masy.202100037) (abstract)
Understanding the Effects of DRAM Correctable Error Logging at Scale, KB Ferreira and S Levy and V Kuhns and N DeBardeleben and S Blanchard, 2021 IEEE INTERNATIONAL CONFERENCE ON CLUSTER COMPUTING (CLUSTER 2021), 421-432 (2021). (DOI: 10.1109/Cluster48925.2021.00060) (abstract)
Correlation between entropy and glass-forming ability of Cu-Zr and Cu- Zr-Al alloys, KM Patel and I Malek and CM Shah and NK Lad and A Pratap, MATERIALS TODAY-PROCEEDINGS, 47, 587-591 (2021). (DOI: 10.1016/j.matpr.2020.11.160) (abstract)
Effect of Al addition on structure and dynamics of Zr-Cu-Al glass- forming alloy, KN Lad and KG Soni, MATERIALS TODAY-PROCEEDINGS, 47, 546-550 (2021). (DOI: 10.1016/j.matpr.2020.10.633) (abstract)
Multiscale Modeling on the Enhanced Heat Transfer Behavior of Thermal Interface Materials Based on Graphene, Y Wang, IEEE 71ST ELECTRONIC COMPONENTS AND TECHNOLOGY CONFERENCE (ECTC 2021), 2171-2177 (2021). (DOI: 10.1109/ECTC32696.2021.00341) (abstract)
RMACXX: An Efficient High-Level C plus plus Interface over MPI-3 RMA, S Ghosh and YF Guo and P Balaji and AH Gebremedhin, 21ST IEEE/ACM INTERNATIONAL SYMPOSIUM ON CLUSTER, CLOUD AND INTERNET COMPUTING (CCGRID 2021), 143-155 (2021). (DOI: 10.1109/CCGrid51090.2021.00024) (abstract)
The Origins of Void formation in Sputtered CdSe, R Greenhalgh and P Hatton and V Kornienko and A Abbas and P Goddard and R Smith and J Bowers and JM Walls, 2021 IEEE 48TH PHOTOVOLTAIC SPECIALISTS CONFERENCE (PVSC), 886-889 (2021). (DOI: 10.1109/PVSC43889.2021.9519113) (abstract)
Insights into the Mechanical Properties of SnAgCu Based Solder Materials Including Void Effects: An Atomistic Study, M Motalab and MF Jamil and MSA Jony and P Bose and JC Suhling, PROCEEDINGS OF THE TWENTIETH INTERSOCIETY CONFERENCE ON THERMAL AND THERMOMECHANICAL PHENOMENA IN ELECTRONIC SYSTEMS (ITHERM 2021), 1250-1256 (2021). (DOI: 10.1109/ITherm51669.2021.9503169) (abstract)
Investigation of the Thermal Conductivity of Materials in 2D/3D Heterostructures, O Kaya and N Donmezer, 2021 IEEE 21ST INTERNATIONAL CONFERENCE ON NANOTECHNOLOGY (IEEE NANO 2021), 374-377 (2021). (DOI: 10.1109/NANO51122.2021.9514284) (abstract)
Molecular dynamics simulation study on thermodynamical properties of Cu and Ni nanocluster, MP Samantaray and SS Sarangi, MATERIALS TODAY- PROCEEDINGS, 46, 10861 (2021). (DOI: 10.1016/j.matpr.2021.01.808) (abstract)
Adaptive Spatially Aware I/O for Multiresolution Particle Data Layouts, W Usher and X Huang and S Petruzza and S Kumar and SR Slattery and ST Reeve and F Wang and CR Johnson and V Pascucci, 2021 IEEE 35TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM (IPDPS), 547-556 (2021). (DOI: 10.1109/IPDPS49936.2021.00063) (abstract)
Covirt: Lightweight Fault Isolation and Resource Protection for Co- Kernels, N Gordon and JR Lange, 2021 IEEE 35TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM (IPDPS), 310-319 (2021). (DOI: 10.1109/IPDPS49936.2021.00039) (abstract)
Atomic study on the deform mechanism of CuTa/Cu and CuTa/Ta nanolaminates, X Wang and MJ Wang and M Liu and Y Liu and WD Wang, 2021 IEEE 16TH INTERNATIONAL CONFERENCE ON NANO/MICRO ENGINEERED AND MOLECULAR SYSTEMS (NEMS), 498-502 (2021). (DOI: 10.1109/NEMS51815.2021.9451439) (abstract)
Molecular-dynamics modeling of hydrogen-bond vibrational modes, CA Roberts and MR Papantonakis and RA McGill and CA Kendziora and R Furstenberg and Y Kim and A Shabaev and SG Lambrakos, INFRARED TECHNOLOGY AND APPLICATIONS XLVII, 11741, 117411T (2021). (DOI: 10.1117/12.2587533) (abstract)
Molecular dynamics simulation study on viscosity of silver nanoparticle printing ink, S Li and L Gao and H Liu, 2020 ASIA CONFERENCE ON GEOLOGICAL RESEARCH AND ENVIRONMENTAL TECHNOLOGY, 632, 052033 (2021). (DOI: 10.1088/1755-1315/632/5/052033) (abstract)
Effect of ion size disparity on the thermal hysteresis of ionic liquids, SS Urikhinbam and LS Shagolsem, MATERIALS TODAY-PROCEEDINGS, 46, 7044-7048 (2021). (DOI: 10.1016/j.matpr.2021.07.139) (abstract)
Molecular Dynamics study on size dependencies of melting dynamics in Gold thin film, R Fahdiran and I Sugihartono and E Handoko and E Budi and AB Susila and TB Prayitno and S Sunaryo, 5TH ANNUAL APPLIED SCIENCE AND ENGINEERING CONFERENCE (AASEC 2020), 1098, 062062 (2021). (DOI: 10.1088/1757-899X/1098/6/062062) (abstract)
Atomistic Modelling of Functionally Graded Cu-Ni Alloy and its Implication on the Mechanical Properties of Nanowires, MSH Thakur and M Islam and NJ Monisha and P Bose and MAM Munshi and TH Pial, PROCEEDINGS OF THE 13TH INTERNATIONAL CONFERENCE ON MECHANICAL ENGINEERING (ICME2019), 2324, 030018 (2021). (DOI: 10.1063/5.0037478) (abstract)
Atomistic Investigation of the Grain Boundary Effect on Fracture Mechanisms in BCC Fe Bamboolike Polycrystal Nanowire, MM Rahman and AKM Ashikuzzaman and R Saha, PROCEEDINGS OF THE 13TH INTERNATIONAL CONFERENCE ON MECHANICAL ENGINEERING (ICME2019), 2324, 030021 (2021). (DOI: 10.1063/5.0037716) (abstract)
An investigation on thermal stability of single wall carbon nanotubes (SWCNTs) by molecular dynamics simulations, SK Sinha and D Kumar and A Patnaik, MATERIALS TODAY-PROCEEDINGS, 44, 4940-4944 (2021). (DOI: 10.1016/j.matpr.2020.11.1026) (abstract)
Stress-strain behaviour of graphene reinforced aluminum nanocomposite under compressive loading using molecular dynamics, AK Srivastava and VK Pathak and R Singh and MK Dikshit, MATERIALS TODAY-PROCEEDINGS, 44, 4521-4525 (2021). (DOI: 10.1016/j.matpr.2020.10.803) (abstract)
Atomistic simulation of the preheating treatment and crystal orientation influences in the hardness of cold gas dynamic sprayed nickel coating unto the copper substrate, ST Oyinbo and TC Jen and PO Oviroh, MATERIALS TODAY-PROCEEDINGS, 44, 2173-2178 (2021). (DOI: 10.1016/j.matpr.2020.12.281) (abstract)
Core-structure and lattice friction of twinning dislocation in platinum, SSR Pulagam and S Kumari and A Dutta, MATERIALS TODAY- PROCEEDINGS, 44, 2968-2971 (2021). (DOI: 10.1016/j.matpr.2021.02.121) (abstract)
Effect of composition on the stacking fault energy of copper-nickel alloys using molecular dynamics simulations, RD Janani and SA Salman and KP Priyadharshini and V Karthik, MATERIALS TODAY-PROCEEDINGS, 39, 1796-1800 (2021). (DOI: 10.1016/j.matpr.2020.07.737) (abstract)
Atomistic modelling of carbon nanotube networks and analysis of inter filler distance, RA Kumar and S Sruthi and A Kiruthika and V Karthik, MATERIALS TODAY-PROCEEDINGS, 39, 1791-1795 (2021). (DOI: 10.1016/j.matpr.2020.07.735) (abstract)
Influence of orientation and temperature on the mechanical properties and deformation behavior of nickel nanowire under bending: A large scale molecular dynamics simulation, KC Katakam and N Yedla, MATERIALS TODAY- PROCEEDINGS, 39, 1727-1732 (2021). (DOI: 10.1016/j.matpr.2020.06.302) (abstract)
Study on Young's modulus of metallic nanowires using classical molecular dynamics simulations, SS Sarangi, MATERIALS TODAY- PROCEEDINGS, 41, 413-415 (2021). (DOI: 10.1016/j.matpr.2020.09.800) (abstract)
Cage Length Controls the Nonmonotonic Dynamics of Active Glassy Matter, VE Debets and XM de Wit and LMC Janssen, PHYSICAL REVIEW LETTERS, 127, 278002 (2021). (DOI: 10.1103/PhysRevLett.127.278002) (abstract)
Explaining the Sensitivity of Polymer Segmental Relaxation to Additive Size Based on the Localization Model, TQ McKenzie-Smith and JF Douglas and FW Starr, PHYSICAL REVIEW LETTERS, 127, 277802 (2021). (DOI: 10.1103/PhysRevLett.127.277802) (abstract)
Nanoconfined Fluids: Uniqueness of Water Compared to Other Liquids, F Leoni and C Calero and G Franzese, ACS NANO, 15, 19864-19876 (2021). (DOI: 10.1021/acsnano.1c07381) (abstract)
Atomistic simulations of deformation mechanism of fcc/bcc dual-phase high-entropy alloy multilayers, B Ding and HY Song and MR An and MX Xiao and YL Li, JOURNAL OF APPLIED PHYSICS, 130, 244301 (2021). (DOI: 10.1063/5.0070470) (abstract)
Data-efficient iterative training of Gaussian approximation potentials: Application to surface structure determination of rutile IrO2 and RuO2, J Timmermann and YHY Lee and CG Staacke and JT Margraf and C Scheurer and K Reuter, JOURNAL OF CHEMICAL PHYSICS, 155, 244107 (2021). (DOI: 10.1063/5.0071249) (abstract)
Tensile Performance of Polymer Nanocomposites with Randomly Dispersed Carbon Nanothreads, CK Li and HQ Wei and HF Zhan and JS Bai and LZ Kou and YT Gu, MACROMOLECULES, 54, 11486-11496 (2021). (DOI: 10.1021/acs.macromol.1c01711) (abstract)
Tuning the Dielectric Response of Water in Nanoconfinement through Surface Wettability, E Papadopoulou and J Zavadlav and R Podgornik and M Praprotnik and P Koumoutsakos, ACS NANO, 15, 20311-20318 (2021). (DOI: 10.1021/acsnano.1c08512) (abstract)
Holey Substrate-Directed Strain Patterning in Bilayer MoS2, YC Zhang and MK Choi and G Haugstad and EB Tadmor and DJ Flannigan, ACS NANO, 15, 20253-20260 (2021). (DOI: 10.1021/acsnano.1c08348) (abstract)
Thermoresponsive Supramolecular Assemblies from Dendronized Amphiphiles To Form Fluorescent Spheres with Tunable Chirality, YJ Liu and YX Cao and XC Zhang and YD Lin and W Li and B Demir and DJ Searles and AK Whittaker and A Zhang, ACS NANO, 15, 20067-20078 (2021). (DOI: 10.1021/acsnano.1c07764) (abstract)
Engineering Thermal Transport across Layered Graphene-MoS2 Superlattices, A Sood and C Sievers and YC Shin and V Chen and SD Chen and KKH Smithe and S Chatterjee and D Donadio and KE Goodson and E Pop, ACS NANO, 15, 19503-19512 (2021). (DOI: 10.1021/acsnano.1c06299) (abstract)
Isochronal superpositioning of the caged dynamics, the alpha, and the Johari-Goldstein beta relaxations in metallic glasses, NN Ren and PF Guan and KL Ngai, JOURNAL OF CHEMICAL PHYSICS, 155, 244502 (2021). (DOI: 10.1063/5.0072527) (abstract)
Insights into lithium manganese oxide-water interfaces using machine learning potentials, M Eckhoff and J Behler, JOURNAL OF CHEMICAL PHYSICS, 155, 244703 (2021). (DOI: 10.1063/5.0073449) (abstract)
Estimate for thermal diffusivity in highly irradiated tungsten using molecular dynamics simulation, DR Mason and A Reza and F Granberg and F Hofmann, PHYSICAL REVIEW MATERIALS, 5, 125407 (2021). (DOI: 10.1103/PhysRevMaterials.5.125407) (abstract)
Revisiting phonon transport in perovskite SrTiO3: Anharmonic phonon renormalization and four-phonon scattering, Q Wang and ZZ Zeng and Y Chen, PHYSICAL REVIEW B, 104, 235205 (2021). (DOI: 10.1103/PhysRevB.104.235205) (abstract)
Passive Low-Energy Nuclear-Recoil Detection with Color Centers, BK Cogswell and A Goel and P Huber, PHYSICAL REVIEW APPLIED, 16, 064060 (2021). (DOI: 10.1103/PhysRevApplied.16.064060) (abstract)
Fine-Tuning the Polarizable CL&Pol Force Field for the Deep Eutectic Solvent Ethaline, RM de Souza and M Karttunen and MCC Ribeiro, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 5938-5947 (2021). (DOI: 10.1021/acs.jcim.1c01181) (abstract)
An in situ ambient and cryogenic transmission electron microscopy study of the effects of temperature on dislocation behavior in CrCoNi-based high-entropy alloys with low stacking-fault energy, Y Fang and YJ Chen and B Chen and SZ Li and B Gludovatz and ES Park and G Sheng and RO Ritchie and Q Yu, APPLIED PHYSICS LETTERS, 119, 261903 (2021). (DOI: 10.1063/5.0069086) (abstract)
Mechanical response to axial strain in WS2 nanotubes, S Mejia-Rosales and SA Sandoval-Salazar and A Soria-Sanchez and JD Vazquez-Palafox, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 31, 898-903 (2021). (DOI: 10.1016/j.pnsc.2021.11.004) (abstract)
Recent Developments in Data-Assisted Modeling of Flexible Proteins, C Czaplewski and Z Gong and EA Lubecka and K Xue and C Tang and A Liwo, FRONTIERS IN MOLECULAR BIOSCIENCES, 8, 765562 (2021). (DOI: 10.3389/fmolb.2021.765562) (abstract)
Cluster Model Simulations of Metal-Doped Amorphous Silicates for Heterogeneous Catalysis, M Caricato, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 27509-27519 (2021). (DOI: 10.1021/acs.jpcc.1c07524) (abstract)
Assessment of Local Observation of Atomic Ordering in Alloys via the Radial Distribution Function: A Computational and Experimental Approach, AD Greenhalgh and LD Sanjeewa and P Luszczek and V Maroulas and O Rios and DJ Keffer, FRONTIERS IN MATERIALS, 8, 797418 (2021). (DOI: 10.3389/fmats.2021.797418) (abstract)
Shear Is Not Always Simple: Rate-Dependent Effects of Flow Type on Granular Rheology, JT Clemmer and I Srivastava and GS Grest and JB Lechman, PHYSICAL REVIEW LETTERS, 127, 268003 (2021). (DOI: 10.1103/PhysRevLett.127.268003) (abstract)
Hydrogen induced cracking in metallic glasses, Y Song and Y Teng and ZD Sha, JOURNAL OF APPLIED PHYSICS, 130, 235101 (2021). (DOI: 10.1063/5.0076307) (abstract)
Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations, HK Dong and P Hirvonen and ZY Fan and P Qian and YJ Su and T Ala-Nissila, JOURNAL OF APPLIED PHYSICS, 130, 235102 (2021). (DOI: 10.1063/5.0069134) (abstract)
Impact of surface nanostructure and wettability on interfacial ice physics, VM Nikiforidis and S Datta and MK Borg and R Pillai, JOURNAL OF CHEMICAL PHYSICS, 155, 234307 (2021). (DOI: 10.1063/5.0069896) (abstract)
Thermal boundary conductance across Co/Cu interfaces with spin-lattice interactions, YJ Ge and YG Zhou and TS Fisher, JOURNAL OF APPLIED PHYSICS, 130, 235108 (2021). (DOI: 10.1063/5.0069358) (abstract)
Microstructural impacts on ionic conductivity of oxide solid electrolytes from a combined atomistic-mesoscale approach, TW Heo and A Grieder and B Wang and M Wood and T Hsu and SA Akhade and LW Wan and LQ Chen and N Adelstein and BC Wood, NPJ COMPUTATIONAL MATERIALS, 7, 214 (2021). (DOI: 10.1038/s41524-021-00681-8) (abstract)
Three-dimensional loop extrusion, A Bonato and D Michieletto, BIOPHYSICAL JOURNAL, 120, 5544-5552 (2021). (DOI: 10.1016/j.bpj.2021.11.015) (abstract)
Decoupling between Shockley partials and stacking faults strengthens multiprincipal element alloys, ZR Pei and SY Zhang and YK Lei and F Zhang and MW Chen, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2114167118 (2021). (DOI: 10.1073/pnas.2114167118) (abstract)
Free Energy Trajectory for Escape of a Single Chain from a Diblock Copolymer Micelle, SC Seeger and KD Dorfman and TP Lodge, ACS MACRO LETTERS, 10, 1570-1575 (2021). (DOI: 10.1021/acsmacrolett.1c00508) (abstract)
Shear Banding in Entangled Polymers: Stress Plateau, Banding Location, and Lever Rule, YJ Ruan and YY Lu and LJ An and ZG Wang, ACS MACRO LETTERS, 10, 1517-1523 (2021). (DOI: 10.1021/acsmacrolett.1c00518) (abstract)
Water Adsorption Control by Surface Nanostructures on Graphene-Related Materials by Grand Canonical Monte Carlo Simulations, H Takamatsu and T Ohba, LANGMUIR, 37, 14646-14656 (2021). (DOI: 10.1021/acs.langmuir.1c02372) (abstract)
Catalytic activity, thermal stability and structural evolution of PdCu single-atom alloy catalysts: the effects of size and morphology, Q Liu and XX Wang and L Li and KK Song and YZ Wang and P Qian, RSC ADVANCES, 12, 62-71 (2021). (DOI: 10.1039/d1ra07581k) (abstract)
Phase Transition toward a Thermodynamically Less Stable Phase: Cross- Nucleation due to Thin Film Growth of a Benzothieno-benzothiophene Derivative, S Hofer and A Hofer and J Simbrunner and M Ramsey and M Sterrer and A Sanzone and L Beverina and Y Geerts and R Resel, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 28039-28047 (2021). (DOI: 10.1021/acs.jpcc.1c06610) (abstract)
Incorporating Flexibility Effects into Metal-Organic Framework Adsorption Simulations Using Different Models, ZZ Yu and DM Anstine and SE Boulfelfel and CK Gu and CM Colina and DS Sholl, ACS APPLIED MATERIALS & INTERFACES, 13, 61305-61315 (2021). (DOI: 10.1021/acsami.1c20583) (abstract)
Revealing Pressure Effects in the Anisotropic Combustion of Aluminum Nanoparticles, XY Chang and QZ Chu and DP Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 28100-28107 (2021). (DOI: 10.1021/acs.jpcc.1c08247) (abstract)
Microstructure of the fluid particles around the rigid body at the shear-thickening state toward understanding of the fluid mechanics, R Jono and S Tejima and J Fujita, SCIENTIFIC REPORTS, 11, 24204 (2021). (DOI: 10.1038/s41598-021-03714-w) (abstract)
Generalized mode-coupling theory for mixtures of Brownian particles, VE Debets and CJ Luo and S Ciarella and LMC Janssen, PHYSICAL REVIEW E, 104, 065302 (2021). (DOI: 10.1103/PhysRevE.104.065302) (abstract)
Specialising neural network potentials for accurate properties and application to the mechanical response of titanium, TQ Wen and R Wang and LY Zhu and LF Zhang and H Wang and DJ Srolovitz and ZX Wu, NPJ COMPUTATIONAL MATERIALS, 7, 206 (2021). (DOI: 10.1038/s41524-021-00661-y) (abstract)
Mechanochemistry of phosphate esters confined between sliding iron surfaces, CA Latorre and JE Remias and JD Moore and HA Spikes and D Dini and JP Ewen, COMMUNICATIONS CHEMISTRY, 4, 178 (2021). (DOI: 10.1038/s42004-021-00615-x) (abstract)
Universal Two-Component Dynamics in Supercritical Fluids, PH Sun and JB Hastings and D Ishikawa and AQR Baron and G Monaco, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 13494-13501 (2021). (DOI: 10.1021/acs.jpcb.1c07900) (abstract)
Leaching and Reactivity at the Sodium Aluminosilicate Glass-Water Interface: Insights from a ReaxFF Molecular Dynamics, H Jabraoui and S Gin and T Charpentier and R Pollet and JM Delaye, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 27170-27184 (2021). (DOI: 10.1021/acs.jpcc.1c07266) (abstract)
Insights from Computational Studies on the Anisotropic Volume Change of LixNiO2 at High States of Charge (x < 0.25), JC Garcia and J Gabriel and NH Paulson and J Low and M Stan and H Iddir, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 27130-27139 (2021). (DOI: 10.1021/acs.jpcc.1c08022) (abstract)
Twinning mechanism asymmetry in body-centered cubic tantalum under 001 uniaxial compression/tension, GB Wei and HX Xie and FX Yin and GH Lu, PHYSICAL REVIEW MATERIALS, 5, 123604 (2021). (DOI: 10.1103/PhysRevMaterials.5.123604) (abstract)
Irradiation-Induced Defects and Their Effects on the Electronic Structures in T-Carbon, Y Cao and C Zhang and Y Liu and BS Li and ZG Yu and YW Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 28067-28074 (2021). (DOI: 10.1021/acs.jpcc.1c07861) (abstract)
Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening, S Majumdar and SM Moosavi and KM Jablonka and D Ongari and B Smit, ACS APPLIED MATERIALS & INTERFACES, 13, 61004-61014 (2021). (DOI: 10.1021/acsami.1c16220) (abstract)
Thermal Conductivity of Graphitic Carbon Nitride Nanotubes: A Molecular Dynamics Study, H Guo and CQ Huo and L Yang and SW Lin, ADVANCES IN CONDENSED MATTER PHYSICS, 2021, 7188175 (2021). (DOI: 10.1155/2021/7188175) (abstract)
Nonuniformity of Transport Coefficients in Ultrathin Nanoscale Membranes and Nanomaterials, CC Zuluaga-Bedoya and RC Dutta and SK Bhatia, ACS APPLIED MATERIALS & INTERFACES, 13, 59546-59559 (2021). (DOI: 10.1021/acsami.1c18659) (abstract)
Atomic structure evolutions and mechanisms of the crystallization pathway of liquid Al during rapid cooling, LL Zhou and JM Pan and L Lang and ZA Tian and YF Mo and KJ Dong, RSC ADVANCES, 11, 39829-39837 (2021). (DOI: 10.1039/d1ra06777j) (abstract)
Is the water/Pt(111) interface ordered at room temperature?, AEG Mikkelsen and J Schiotz and T Vegge and KW Jacobsen, JOURNAL OF CHEMICAL PHYSICS, 155, 224701 (2021). (DOI: 10.1063/5.0077580) (abstract)
Width and Clustering of Ion-Conducting Channels in Fuel Cell Membranes Are Insensitive to the Length of Ion Tethers, A Barnett and JB Lu and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 27693-27702 (2021). (DOI: 10.1021/acs.jpcc.1c09097) (abstract)
Relative Chain Flexibility Determines the Spatial Arrangement and the Diffusion of a Single Ring Chain in Linear Chain Films, JH Choi and T Kwon and BJ Sung, MACROMOLECULES, 54, 11008-11018 (2021). (DOI: 10.1021/acs.macromol.1c01937) (abstract)
Polymer Adhesion: Seeking New Solutions for an Old Problem, G Raos and B Zappone, MACROMOLECULES, 54, 10617-10644 (2021). (DOI: 10.1021/acs.macromol.1c01182) (abstract)
Curvature-Mediated Pair Interactions of Soft Nanoparticles Adhered to a Cell Membrane, TW Chen and YH Zhang and XJ Li and CX Li and T Lu and SY Xiao and HJ Liang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 7850-7861 (2021). (DOI: 10.1021/acs.jctc.1c00897) (abstract)
Heat transport in liquid water from first-principles and deep neural network simulations, D Tisi and LF Zhang and R Bertossa and H Wang and R Car and S Baroni, PHYSICAL REVIEW B, 104, 224202 (2021). (DOI: 10.1103/PhysRevB.104.224202) (abstract)
Theory of magnon diffuse scattering in scanning transmission electron microscopy, K Lyon and A Bergman and P Zeiger and D Kepaptsoglou and QM Ramasse and JC Idrobo and J Rusz, PHYSICAL REVIEW B, 104, 214418 (2021). (DOI: 10.1103/PhysRevB.104.214418) (abstract)
Vesicle shape transformations driven by confined active filaments, MSE Peterson and A Baskaran and MF Hagan, NATURE COMMUNICATIONS, 12, 7247 (2021). (DOI: 10.1038/s41467-021-27310-8) (abstract)
Subnano-sized silicon anode via crystal growth inhibition mechanism and its application in a prototype battery pack, J Sung and N Kim and J Ma and JH Lee and SH Joo and T Lee and S Chae and M Yoon and Y Lee and J Hwang and SK Kwak and J Cho, NATURE ENERGY, 6, 1164-1175 (2021). (DOI: 10.1038/s41560-021-00945-z) (abstract)
Magnetically Collected Platinum/Nickel Alloy Nanoparticles as Catalysts for Hydrogen Evolution, S Ekeroth and J Ekspong and DK Perivoliotis and S Sharma and R Boyd and N Brenning and E Gracia-Espino and L Edman and U Helmersson and T Wagberg, ACS APPLIED NANO MATERIALS, 4, 12957-12965 (2021). (DOI: 10.1021/acsanm.1c01676) (abstract)
Stress-Dependent Chemo-Mechanical Performance of Amorphous Si Anodes for Li-Ion Batteries upon Lithiation, MC Wang and H Ye and CX Zhai and G Yang, ACS APPLIED ENERGY MATERIALS, 4, 14718-14726 (2021). (DOI: 10.1021/acsaem.1c03394) (abstract)
Pore Size Dependence of Permeability in Bicontinuous Nanoporous Media, C Liu and PS Branicio, LANGMUIR, 37, 14866-14877 (2021). (DOI: 10.1021/acs.langmuir.1c02615) (abstract)
Finding defects in disorder: Strain-dependent structural fingerprint of plasticity in granular materials, SQ Xiao and H Liu and ENG Bao and EMY Li and CRLE Yang and YQ Tang and J Zhou and M Bauchy, APPLIED PHYSICS LETTERS, 119, 241904 (2021). (DOI: 10.1063/5.0068508) (abstract)
Temperature-dependent thermal transport of single molecular junctions from semiclassical Langevin molecular dynamics, G Li and BZ Hu and N Yang and JT Lu, PHYSICAL REVIEW B, 104, 245413 (2021). (DOI: 10.1103/PhysRevB.104.245413) (abstract)
Plastic deformation and strengthening mechanism of FCC/HCP nano- laminated dual-phase CoCrFeMnNi high entropy alloy, C Huang and Y Yao and XH Peng and SH Chen, NANOTECHNOLOGY, 32, 505724 (2021). (DOI: 10.1088/1361-6528/ac2980) (abstract)
Annealing of aluminum nanoparticle and the formation of ethanol-ether binary coating layer on aluminum nanoparticle surface: A molecular dynamic study, RC Sun and PH Sui and PA Liu and L Wang and H Qi and T Yan, MODERN PHYSICS LETTERS B, 35, 2150518 (2021). (DOI: 10.1142/S0217984921505187) (abstract)
Modeling charge transport in gold nanogranular films, M Lopez-Suarez and C Melis and L Colombo and W Tarantino, PHYSICAL REVIEW MATERIALS, 5, 126001 (2021). (DOI: 10.1103/PhysRevMaterials.5.126001) (abstract)
Mild fluctuations in ferroelastic domain switching, Y Yang and LB Zhang and SZ Li and XD Ding and J Sun and J Weiss and EKH Salje, PHYSICAL REVIEW B, 104, 214103 (2021). (DOI: 10.1103/PhysRevB.104.214103) (abstract)
Understanding the Origin of the Low Cure Shrinkage of Polybenzoxazine Resin by Computational Simulation, PS Gaikwad and AS Krieg and PP Deshpande and SU Patil and JA King and M Maiaru and GM Odegard, ACS APPLIED POLYMER MATERIALS, 3, 6407-6415 (2021). (DOI: 10.1021/acsapm.1c01164) (abstract)
Cargo Release from Nonenveloped Viruses and Virus-like Nanoparticles: Capsid Rupture or Pore Formation, L Sukenik and L Mukhamedova and M Prochazkova and K Skubnik and P Plevka and R Vacha, ACS NANO, 15, 19233-19243 (2021). (DOI: 10.1021/acsnano.1c04814) (abstract)
Molecular dynamics simulations of hydrogen isotope exchange in tungsten vacancies, O Lindblom and T Ahlgren and K Heinola, NUCLEAR MATERIALS AND ENERGY, 29, 101099 (2021). (DOI: 10.1016/j.nme.2021.101099) (abstract)
Medium-range atomic correlation in simple liquids. II. Theory of temperature dependence, T Egami and CW Ryu, PHYSICAL REVIEW E, 104, 064110 (2021). (DOI: 10.1103/PhysRevE.104.064110) (abstract)
Coarse-Grained Model for the Hydrothermal Synthesis of Zeolites, D Dhabal and AA Bertolazzo and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 26857-26868 (2021). (DOI: 10.1021/acs.jpcc.1c07916) (abstract)
A Transferable Force Field for Predicting Adsorption and Diffusion of Small Molecules in Alkali Metal Exchanged Zeolites with Coupled Cluster Accuracy, SE Boulfelfel and JM Findley and HJ Fang and ASS Daou and PI Ravikovitch and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 26832-26846 (2021). (DOI: 10.1021/acs.jpcc.1c07790) (abstract)
Nanoparticle Fragmentation below the Melting Point under Single Picosecond Laser Pulse Stimulation, PY Kang and Y Wang and BA Wilson and YN Liu and N Dawkrajai and J Randrianalisoa and ZP Qin, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 26718-26730 (2021). (DOI: 10.1021/acs.jpcc.1c06684) (abstract)
Water-In-Salt LiTFSI Aqueous Electrolytes (2): Transport Properties and Li+ Dynamics Based on Molecular Dynamics Simulations, Y Zhang and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 13246-13254 (2021). (DOI: 10.1021/acs.jpcb.1c07581) (abstract)
Molecular Simulations of Surfactant Adsorption on Iron Oxide from Hydrocarbon Solvents, PN Acero and S Mohr and M Bernabei and C Fernandez and B Dominguez and JP Ewen, LANGMUIR, 37, 14582-14596 (2021). (DOI: 10.1021/acs.langmuir.1c02133) (abstract)
Mechanism of Facilitation of Ion Mobility in Low-Water-Content Fuel Cell Membranes, A Barnett and JB Lu and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 27703-27713 (2021). (DOI: 10.1021/acs.jpcc.1c09096) (abstract)
Order-Tuned Deformability of Bismuth Telluride Semiconductors: An Energy-Dissipation Strategy for Large Fracture Strain, B Huang and GD Li and B Duan and WJ Li and PC Zhai and WA Goddard, ACS APPLIED MATERIALS & INTERFACES, 13, 57629-57637 (2021). (DOI: 10.1021/acsami.1c18583) (abstract)
Toward Optimal Photocatalytic Hydrogen Generation from Water Using Pyrene-Based Metal-Organic Frameworks, FP Kinik and A Ortega-Guerrero and FM Ebrahim and CP Ireland and O Kadioglu and A Mace and M Asgari and B Smit, ACS APPLIED MATERIALS & INTERFACES, 13, 57118-57131 (2021). (DOI: 10.1021/acsami.1c16464) (abstract)
Molecular dynamics simulation of thermal transport in semicrystalline polyethylene: Roles of strain and the crystalline-amorphous interphase region, JX He and J Liu, JOURNAL OF APPLIED PHYSICS, 130, 225101 (2021). (DOI: 10.1063/5.0067999) (abstract)
Methodology and meaning of computing heat flux via atomic stress in systems with constraint dynamics, D Surblys and H Matsubara and G Kikugawa and T Ohara, JOURNAL OF APPLIED PHYSICS, 130, 215104 (2021). (DOI: 10.1063/5.0070930) (abstract)
Thermal conductivity of single-walled carbon nanotubes under torsional deformation, H Nagaya and JH Cho and T Hori, JOURNAL OF APPLIED PHYSICS, 130, 215106 (2021). (DOI: 10.1063/5.0073709) (abstract)
Understanding the phase transformation mechanisms that affect the dynamic response of Fe-based microstructures at the atomic scales, A Mishra and J Lind and M Kumar and AM Dongare, JOURNAL OF APPLIED PHYSICS, 130, 215902 (2021). (DOI: 10.1063/5.0069935) (abstract)
Thermal gradient effect on helium and self-interstitial transport in tungsten, E Martinez and N Mathew and D Perez and S Blondel and D Dasgupta and BD Wirth and D Maroudas, JOURNAL OF APPLIED PHYSICS, 130, 215904 (2021). (DOI: 10.1063/5.0071935) (abstract)
Thermal conductivity prediction by atomistic simulation methods: Recent advances and detailed comparison, XK Gu and ZY Fan and H Bao, JOURNAL OF APPLIED PHYSICS, 130, 210902 (2021). (DOI: 10.1063/5.0069175) (abstract)
Low-Frequency Excess Vibrational Modes in Two-Dimensional Glasses, LJ Wang and G Szamel and E Flenner, PHYSICAL REVIEW LETTERS, 127, 248001 (2021). (DOI: 10.1103/PhysRevLett.127.248001) (abstract)
Effects of Ti Doping on Structure and Internal Stress of Amorphous Carbon Films on the gamma-Fe Substrate: Molecular Dynamics Simulation, SL Zhang and W Shao and LX Rao and QZ He and YF Zhou and XL Xing and QX Yang, LANGMUIR, 37, 14072-14080 (2021). (DOI: 10.1021/acs.langmuir.1c02145) (abstract)
Osmotic pressure and swelling behavior of ionic microcapsules, MO Alziyadi and AR Denton, JOURNAL OF CHEMICAL PHYSICS, 155, 214904 (2021). (DOI: 10.1063/5.0064282) (abstract)
Toward enzyme-responsive polymersome drug delivery, BC Paruchuri and V Gopal and S Sarupria and J Larsen, NANOMEDICINE, 16, 2679-2693 (2021). (DOI: 10.2217/nnm-2021-0194) (abstract)
Effect of laser-induced ultrasound treatment on material structure in laser surface treatment for selective laser melting applications, IA Ivanov and VS Dub and AA Karabutov and EB Cherepetskaya and AS Bychkov and IA Kudinov and AA Gapeev and MD Krivilyov and NN Simakov and SA Gruzd and SL Lomaev and VV Dremov and PV Chirkov and RM Kichigin and AV Karavaev and MY Anufriev and KE Kuper, SCIENTIFIC REPORTS, 11, 23501 (2021). (DOI: 10.1038/s41598-021-02895-8) (abstract)
Giant configurational softening controls atomic-level process of shear banding in metallic glasses, ZY Yang and LH Dai, PHYSICAL REVIEW MATERIALS, 5, 123602 (2021). (DOI: 10.1103/PhysRevMaterials.5.123602) (abstract)
The L-G phase transition in binary Cu-Zr metallic liquids, Q An and WL Johnson and K Samwer and SL Corona and YD Shen and WA Goddard, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 497-506 (2021). (DOI: 10.1039/d1cp04157f) (abstract)
A geometric criterion for the optimal spreading of active polymers in porous media, C Kurzthaler and S Mandal and T Bhattacharjee and H Lowen and SS Datta and HA Stone, NATURE COMMUNICATIONS, 12, 7088 (2021). (DOI: 10.1038/s41467-021-26942-0) (abstract)
Understanding creep in TiAl alloys on the nanosecond scale by molecular dynamics simulations, H Ganesan and I Scheider and CJ Cyron, MATERIALS & DESIGN, 212, 110282 (2021). (DOI: 10.1016/j.matdes.2021.110282) (abstract)
Grain-size dependence and anisotropy of nanoscale thermal transport in MgO, S Fujii and K Funai and T Yokoi and M Yoshiya, APPLIED PHYSICS LETTERS, 119, 231604 (2021). (DOI: 10.1063/5.0075854) (abstract)
Molecular dynamics simulations of dynamics mechanical behavior and interfacial microstructure evolution of Ni-based single crystal superalloys under shock loading, B Chen and WP Wu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 15, 6786-6796 (2021). (DOI: 10.1016/j.jmrt.2021.11.116) (abstract)
Effects of hydrogenation on the tensile and shear mechanical properties of defective penta-graphene, TW Han and JB Dong and XY Wang and XY Zhang and YK Lv and F Scarpa, NANOTECHNOLOGY, 32, 495706 (2021). (DOI: 10.1088/1361-6528/ac20fb) (abstract)
Frenkel Line in Nitrogen Terminates at the Triple Point, CG Pruteanu and M Kirsz and GJ Ackland, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 11609-11615 (2021). (DOI: 10.1021/acs.jpclett.1c03206) (abstract)
A Combined Experimental and Atomistic Investigation of PTFE Double Transfer Film Formation and Lubrication in Rolling Point Contacts, S von Goeldel and T Reichenbach and F Konig and L Mayrhofer and G Moras and G Jacobs and M Moseler, TRIBOLOGY LETTERS, 69, 136 (2021). (DOI: 10.1007/s11249-021-01508-9) (abstract)
Stoichiometry tuning of TaN films through ion treatment: Molecular dynamics study, J Methary and R Sathiyanarayanan and R Li and PJ Stout, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 39, 062601 (2021). (DOI: 10.1116/6.0001251) (abstract)
Effect of Film Thickness on Slip and Traction Performances in Elastohydrodynamic Lubrication by a Molecular Dynamics Simulation, JQ Shi and JY Wang and XB Yi and XL Fan, TRIBOLOGY LETTERS, 69, 141 (2021). (DOI: 10.1007/s11249-021-01516-9) (abstract)
Atomic Simulations of Deformation Mechanism of 3C-SiC Polishing Process with a Rolling Abrasive, ZH Yin and PZ Zhu and BZ Li and YM Xu and R Li, TRIBOLOGY LETTERS, 69, 146 (2021). (DOI: 10.1007/s11249-021-01526-7) (abstract)
Molecular Dynamics Simulation of Sliding Friction Between Crystalline Cotton Fiber and Cr, Z Yan and KX Jiang and WJ Fang and H Cao and YQ Zhang, TRIBOLOGY LETTERS, 69, 153 (2021). (DOI: 10.1007/s11249-021-01533-8) (abstract)
Nanoscale Continuous Directional Motion Driven by a Cyclic Thermal Field, YC Chen and JT Leng and ZR Guo and YY Zhang and TC Chang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 88, 121008 (2021). (DOI: 10.1115/1.4052152) (abstract)
Tuning strength-ductility combination on selective laser melted 316L stainless steel through gradient heterogeneous structure, Y Liu and JP Sun and YT Fu and BQ Xu and BJ Li and SS Xu and PL Huang and JN Cheng and Y Han and J Han and GS Wu, ADDITIVE MANUFACTURING, 48, 102373 (2021). (DOI: 10.1016/j.addma.2021.102373) (abstract)
Achieving Macroscale Liquid Superlubricity Using Lubricant Mixtures of Glycerol and Propanediol, Q Ma and W Wang and GN Dong, TRIBOLOGY LETTERS, 69, 159 (2021). (DOI: 10.1007/s11249-021-01519-6) (abstract)
Molecular dynamics simulations of screw dislocation mobility in bcc Nb, N Zotov and B Grabowski, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 085007 (2021). (DOI: 10.1088/1361-651X/ac2b02) (abstract)
The effect of cell-size, cross-linking ratio, and force fields on the determination of properties of epoxy crosslinked by heuristic protocol, M Erdol and AES Konukman and AS Oktem, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 085004 (2021). (DOI: 10.1088/1361-651X/ac2798) (abstract)
Thermal conductivity of CNT-water nanofluid at different temperatures, volume fractions, and diameters: experimental investigation and molecular dynamics simulations, F Jabbari and A Rajabpour and S Saedodin, MICROFLUIDICS AND NANOFLUIDICS, 25, 102 (2021). (DOI: 10.1007/s10404-021-02489-w) (abstract)
A critical assessment of interatomic potentials for modelling lattice defects in forsterite Mg2SiO4 from 0 to 12 GPa, P Hirel and J Furstoss and P Carrez, PHYSICS AND CHEMISTRY OF MINERALS, 48, 46 (2021). (DOI: 10.1007/s00269-021-01170-6) (abstract)
Mechanical properties, phase transitions, and fragmentation mechanisms of 6H, 3C, and amorphous SiC nanoparticles under compression, KW Kayang and AN Volkov, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 921 (2021). (DOI: 10.1007/s00339-021-05066-8) (abstract)
Slip band formation in low and high solute aluminum: a combined experimental and modeling study, A Prakash and TN Tak and NN Pai and SVSN Murty and PJ Guruprasad and RD Doherty and I Samajdar, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 085016 (2021). (DOI: 10.1088/1361-651X/ac3369) (abstract)
JAX, MD A framework for differentiable physics, SS Schoenholz and ED Cubuk, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2021, 124016 (2021). (DOI: 10.1088/1742-5468/ac3ae9) (abstract)
A deep learning augmented genetic algorithm approach to polycrystalline 2D material fracture discovery and design, AJ Lew and MJ Buehler, APPLIED PHYSICS REVIEWS, 8, 041414 (2021). (DOI: 10.1063/5.0057162) (abstract)
Enhanced mechanical properties of epoxy-based nanocomposites reinforced with functionalized carbon nanobuds, H Badjian and AR Setoodeh and O Bavi and T Rabczuk, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 945 (2021). (DOI: 10.1007/s00339-021-05095-3) (abstract)
Effect of void in deformation and damage mechanism of single crystal copper: a molecular dynamics study, A Rajput and SK Paul, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 085013 (2021). (DOI: 10.1088/1361-651X/ac3051) (abstract)
Temperature and indenter radius effects on mechanical properties of copper during nanoindentation: a molecular dynamic simulation study, IH Sahputra, EUROPEAN PHYSICAL JOURNAL B, 94, 237 (2021). (DOI: 10.1140/epjb/s10051-021-00253-1) (abstract)
Wetting Transition of Active Brownian Particles on a Thin Membrane, F Turci and NB Wilding, PHYSICAL REVIEW LETTERS, 127, 238002 (2021). (DOI: 10.1103/PhysRevLett.127.238002) (abstract)
Mobility of dislocations in FeNiCrCoCu high entropy alloys, YX Shen and DE Spearot, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 085017 (2021). (DOI: 10.1088/1361-651X/ac336a) (abstract)
Deformation mechanism and tensile properties of nanocrystalline CoCrCuFeNi high-entropy alloy: a molecular dynamics simulation study, AS Tran, PHYSICA SCRIPTA, 96, 125410 (2021). (DOI: 10.1088/1402-4896/ac3f6a) (abstract)
Iterative diffraction pattern retrieval from a single focal construct geometry image, XH Chen and T Xue and BZ Tan and XY Li and J Li, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 54, 1606-1614 (2021). (DOI: 10.1107/S1600576721009626) (abstract)
Effect of off-stoichiometry on the thermal conductivity of amorphous GeTe, MJ Leng and BH Wu and AJ Lu and LC Wu and CR Wang and ZT Song, PHYSICA SCRIPTA, 96, 125730 (2021). (DOI: 10.1088/1402-4896/ac40d8) (abstract)
Real-space imaging of nanoparticle transport and interaction dynamics by graphene liquid cell TEM, S Kang and JH Kim and M Lee and JW Yu and J Kim and D Kang and H Baek and Y Bae and BH Kim and S Kang and S Shim and SJ Park and WB Lee and T Hyeon and J Sung and J Park, SCIENCE ADVANCES, 7, eabi5419 (2021). (DOI: 10.1126/sciadv.abi5419) (abstract)
Quantitative prediction of rolling dynamics of leukocyte-inspired microroller in blood flow, XJ Qi and S Wang and SH Ma and KQ Han and X Bian and XJ Li, PHYSICS OF FLUIDS, 33, 121908 (2021). (DOI: 10.1063/5.0072842) (abstract)
On-demand evaporation mode of sessile droplet by designing substrate surface wettability patterns, YS Wen and YS Liu, PHYSICS OF FLUIDS, 33, 122015 (2021). (DOI: 10.1063/5.0073676) (abstract)
Uncertainty quantification and prediction for mechanical properties of graphene aerogels via Gaussian process metamodels, BW Zheng and ZY Zheng and GX Gu, NANO FUTURES, 5, 045004 (2021). (DOI: 10.1088/2399-1984/ac3c8f) (abstract)
Molecular-Dynamics Simulations of the Emergence of Surface Roughness in a Polymer under Compression, R Vacher and AS de Wijn, MATERIALS, 14, 7327 (2021). (DOI: 10.3390/ma14237327) (abstract)
Crowdion in Deformed FCC Metal. Atomistic Modeling, SA Starikov and AR Kuznetsov and VV Sagaradze, PHYSICS OF METALS AND METALLOGRAPHY, 122, 1207-1212 (2021). (DOI: 10.1134/S0031918X21120115) (abstract)
Reconfigurable Disk-like Microswarm under a Sawtooth Magnetic Field, T Zhang and YG Deng and B Zhou and JY Liu and YF Su and M Li and WW Zhang, MICROMACHINES, 12, 1529 (2021). (DOI: 10.3390/mi12121529) (abstract)
Pressure Dependence of Structural and Mechanical Properties of Single- Crystal Tungsten: A Molecular Dynamics Study, XP Liu and KZ Xu and H Zhai, METALS, 11, 1898 (2021). (DOI: 10.3390/met11121898) (abstract)
Electrospun Biodegradable Nanofibers Coated Homogenously by Cu Magnetron Sputtering Exhibit Fast Ion Release. Computational and Experimental Study, AM Manakhov and NA Sitnikova and AR Tsygankova and AY Alekseev and LS Adamenko and E Permyakova and VS Baidyshev and ZI Popov and L Blahova and M Elias and L Zajickova and AO Solovieva, MEMBRANES, 11, 965 (2021). (DOI: 10.3390/membranes11120965) (abstract)
The Structure of the Electric Double Layer of the Protic Ionic Liquid DemaTfO Analyzed by Atomic Force Spectroscopy, C Rodenbucher and YZ Chen and K Wippermann and PM Kowalski and M Giesen and D Mayer and F Hausen and C Korte, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 12653 (2021). (DOI: 10.3390/ijms222312653) (abstract)
The Cohesive Energy and Vibration Characteristics of Parallel Single- Walled Carbon Nanotubes, J Wang and YF Chen and PS Yu, MOLECULES, 26, 7470 (2021). (DOI: 10.3390/molecules26247470) (abstract)
Cyclic Photoisomerization of Azobenzene in Atomistic Simulations: Modeling the Effect of Light on Columnar Aggregates of Azo Stars, M Koch and M Saphiannikova and O Guskova, MOLECULES, 26, 7674 (2021). (DOI: 10.3390/molecules26247674) (abstract)
Influence of Crystal Plasticity Parameters on the Strain Hardening Behavior of Polycrystals, M Shahmardani and N Vajragupta and A Hartmaier, CRYSTALS, 11, 1473 (2021). (DOI: 10.3390/cryst11121473) (abstract)
Columnar Aggregates of Azobenzene Stars: Exploring Intermolecular Interactions, Structure, and Stability in Atomistic Simulations, M Koch and M Saphiannikova and O Guskova, MOLECULES, 26, 7598 (2021). (DOI: 10.3390/molecules26247598) (abstract)
Monoclinic Phase and Competition Between Transformation Modes in the Phase Transition Between Orthorhombic and Triclinic Phases of Crystalline Polyethylene, IA Strelnikov and EA Zubova, MACROMOLECULAR RESEARCH, 29, 851-854 (2021). (DOI: 10.1007/s13233-021-9101-9) (abstract)
Armchair Janus MoSSe Nanoribbon with Spontaneous Curling: A First- Principles Study, NZ Sun and MC Wang and RG Quhe and YM Liu and WJ Liu and ZL Guo and H Ye, NANOMATERIALS, 11, 3442 (2021). (DOI: 10.3390/nano11123442) (abstract)
Molecular Dynamics Study on Mechanical Properties of Nanopolycrystalline Cu-Sn Alloy, GD Zhang and JS Zhao and PF Wang and XY Li and YD Liu and XY Fu, MATERIALS, 14, 7782 (2021). (DOI: 10.3390/ma14247782) (abstract)
Fatigue in assemblies of indefatigable carbon nanotubes, N Gupta and ES Penev and BI Yakobson, SCIENCE ADVANCES, 7, eabj6996 (2021). (DOI: 10.1126/sciadv.abj6996) (abstract)
Nonuniqueness of hydrodynamic dispersion revealed using fast 4D synchrotron x-ray imaging, YQ Chen and H Steeb and H Erfani and NK Karadimitriou and MS Walczak and M Ruf and D Lee and SY An and S Hasan and T Connolley and NT Vo and V Niasar, SCIENCE ADVANCES, 7, eabj0960 (2021). (DOI: 10.1126/sciadv.abj0960) (abstract)
Bending characteristics of carbon nanotubes: Micropolar elasticity models and molecular dynamics simulations, R Izadi and M Tuna and P Trovalusci and N Fantuzzi, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 30, 189-206 (2021). (DOI: 10.1080/15376494.2021.2011499) (abstract)
Slide-Hold-Slide Protocols and Frictional Healing in Discrete Element Method (DEM) Simulations of Granular Fault Gouge, B Ferdowsi and AM Rubin, JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 126, e2021JB022125 (2021). (DOI: 10.1029/2021JB022125) (abstract)
Structurally tunable characteristics of ionic liquids for optimizing lithium plating/stripping via electrolyte engineering, SH Qi and JD Liu and J He and HP Wang and MG Wu and DX Wu and JD Huang and F Li and X Li and YR Ren and JM Ma, JOURNAL OF ENERGY CHEMISTRY, 63, 270-277 (2021). (DOI: 10.1016/j.jechem.2021.05.040) (abstract)
Nucleation mechanism of iron in an external magnetic field, YQ Li and WB Fan and X Li and W Ren and YL Li, CHINESE JOURNAL OF CHEMICAL PHYSICS, 34, 843-849 (2021). (DOI: 10.1063/1674-0068/cjcp2110199) (abstract)
Thermal behavior of water base-fluid in the presence of graphene nanosheets and carbon nanotubes: A molecular dynamics simulation, DH Li and MZ Mahmoud and W Suksatan and M Kuznetsova and AM Abed and M Hekmatifar and D Toghraie and R Sabetvand, CASE STUDIES IN THERMAL ENGINEERING, 28, 101669 (2021). (DOI: 10.1016/j.csite.2021.101669) (abstract)
Thermal Conductivity of Polybutadiene Rubber from Molecular Dynamics Simulations and Measurements by the Heat Flow Meter Method, A Vasilev and T Lorenz and VG Kamble and S Wiessner and C Breitkopf, MATERIALS, 14, 7737 (2021). (DOI: 10.3390/ma14247737) (abstract)
Simulating the binding of key organic functional groups to aqueous calcium carbonate species, A Schuitemaker and J Aufort and KB Koziara and R Demichelis and P Raiteri and JD Gale, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 27253-27265 (2021). (DOI: 10.1039/d1cp04226b) (abstract)
A closed-host bi-layer dense/porous solid electrolyte interphase for enhanced lithium-metal anode stability, CM Efaw and BY Lu and YX Lin and GM Pawar and PR Chinnam and MF Hurley and EJ Dufek and YS Meng and B Li, MATERIALS TODAY, 49, 48-58 (2021). (DOI: 10.1016/j.mattod.2021.04.018) (abstract)
Translation-rotation decoupling of tracers reflects medium-range crystalline order in two-dimensional colloid glasses, DJ Chun and Y Oh and BJ Sung, PHYSICAL REVIEW E, 104, 054615 (2021). (DOI: 10.1103/PhysRevE.104.054615) (abstract)
Paradigms of frustration in superionic solid electrolytes, BC Wood and JB Varley and KE Kweon and P Shea and AT Hall and A Grieder and VP Aguirre and D Rigling and EL Ventura and C Stancill and N Adelstein, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 379, 20190467 (2021). (DOI: 10.1098/rsta.2019.0467) (abstract)
Decoding ionic conductivity and reordering in cation-disordered pyrochlores, A Annamareddy and J Eapen, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 379, 20190452 (2021). (DOI: 10.1098/rsta.2019.0452) (abstract)
An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study, MZ Dehaghani and F Molaei and F Yousefi and SM Sajadi and A Esmaeili and A Mohaddespour and O Farzadian and S Habibzadeh and AH Mashhadzadeh and C Spitas and MR Saeb, SCIENTIFIC REPORTS, 11, 23064 (2021). (DOI: 10.1038/s41598-021-02576-6) (abstract)
Noncontact friction: Role of phonon damping and its nonuniversality, M Lee and RLC Vink and CA Volkert and M Kruger, PHYSICAL REVIEW B, 104, 174309 (2021). (DOI: 10.1103/PhysRevB.104.174309) (abstract)
Integration of electronic effects into molecular dynamics simulations of collision cascades in silicon from first-principles calculations, T Jarrin and N Richard and J Teunissen and F Da Pieve and A Hemeryck, PHYSICAL REVIEW B, 104, 195203 (2021). (DOI: 10.1103/PhysRevB.104.195203) (abstract)
Stronger three-phonon interactions revealed by molecular dynamics in materials with restricted phase space, CZ Zhang and ZZ Zeng and Q Sun and Y Chen, JOURNAL OF APPLIED PHYSICS, 130, 205101 (2021). (DOI: 10.1063/5.0065889) (abstract)
Molecular dynamics study on shock-induced spallation and damage evolution in nano-polycrystalline Ta: Internal grain size effect vs external shock intensity effect, D Wu and YX Zhu and MS Huang and L Zhao and ZH Li, JOURNAL OF APPLIED PHYSICS, 130, 205104 (2021). (DOI: 10.1063/5.0071129) (abstract)
An atomic view on the evolution of spall damage in solid-liquid mixed aluminum at high strain rates through stretching simulations, XX Wang and ZY Sun and FQ Zhao and AM He and TT Zhou and HQ Zhou and FG Zhang and P Wang, JOURNAL OF APPLIED PHYSICS, 130, 205901 (2021). (DOI: 10.1063/5.0067225) (abstract)
The initiation of shear band formation in deformed metallic glasses from soft localized domains, XY Wang and H Zhang and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 155, 204504 (2021). (DOI: 10.1063/5.0069729) (abstract)
Training algorithm matters for the performance of neural network potential: A case study of Adam and the Kalman filter optimizers, YQ Shao and FM Dietrich and C Nettelblad and C Zhang, JOURNAL OF CHEMICAL PHYSICS, 155, 204108 (2021). (DOI: 10.1063/5.0070931) (abstract)
GBAZ segregation thickness and solute concentration effect on the mechanical properties in polycrystalline Ag-doped Cu alloy, DS Zhu and F Zhang and G Li and YZ Ma, MICRO & NANO LETTERS, 16, 670-673 (2021). (DOI: 10.1049/mna2.12098) (abstract)
Effect of misfit strain on the buckling of graphene/MoS2 van der Waals heterostructures, RS Zhang and JW Jiang, NANOTECHNOLOGY, 32, 485701 (2021). (DOI: 10.1088/1361-6528/ac1f55) (abstract)
Effects of intermetallic compound layer thickness on the mechanical properties of silicon-copper interface, CY Ji and XT Cai and Z Zhou and F Dong and S Liu and B Gao, MATERIALS & DESIGN, 212, 110251 (2021). (DOI: 10.1016/j.matdes.2021.110251) (abstract)
Molecular Dynamics Studies on Size Effects in Laminated Polycrystalline Graphene/Copper Composites: Implications for Mechanical Behavior, SY Weng and ZY Fang and YB Zhao and T Fu and XH Peng, ACS APPLIED NANO MATERIALS, 4, 12289-12299 (2021). (DOI: 10.1021/acsanm.1c02778) (abstract)
Atomistic Simulations on Structural Characteristics of ZnO Nanowire- Enhanced Graphene/Epoxy Polymer Composites: Implications for Lightweight Structures, P Marashizadeh and M Abshirini and M Saha and LL Huang and YT Liu, ACS APPLIED NANO MATERIALS, 4, 11770-11778 (2021). (DOI: 10.1021/acsanm.1c02362) (abstract)
Diminished Fluid Transport through Carbon Nanochannels Induced by COOH Functionalization: Implications for Nanofiltration and Oil Recovery, MM Ramirez and VM Sanchez and MF Castez and EA Winograd, ACS APPLIED NANO MATERIALS, 4, 11505-11512 (2021). (DOI: 10.1021/acsanm.1c01846) (abstract)
Beyond the Scholl reaction - one-step planarization and edge chlorination of nanographenes by mechanochemistry, DM Baier and S Gratz and BF Jahromi and S Hellmann and K Bergheim and W Pickhardt and R Schmid and L Borchardt, RSC ADVANCES, 11, 38026-38032 (2021). (DOI: 10.1039/d1ra07679e) (abstract)
Experimental observation of localized interfacial phonon modes, Z Cheng and RY Li and XX Yan and G Jernigan and JJ Shi and ME Liao and NJ Hines and CA Gadre and JC Idrobo and E Lee and KD Hobart and MS Goorsky and XQ Pan and TF Luo and S Graham, NATURE COMMUNICATIONS, 12, 6901 (2021). (DOI: 10.1038/s41467-021-27250-3) (abstract)
Synthesis of paracrystalline diamond, H Tang and XH Yuan and Y Cheng and HZ Fei and FY Liu and T Liang and ZD Zeng and T Ishii and MS Wang and T Katsura and HW Sheng and HY Gou, NATURE, 599, 605-+ (2021). (DOI: 10.1038/s41586-021-04122-w) (abstract)
Cassie-Baxter and Wenzel States and the Effect of Interfaces on Transport Properties across Membranes, MT Rauter and SK Schnell and S Kjelstrup, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 12730-12740 (2021). (DOI: 10.1021/acs.jpcb.1c07931) (abstract)
Chromatin network retards nucleoli coalescence, YF Qi and B Zhang, NATURE COMMUNICATIONS, 12, 6824 (2021). (DOI: 10.1038/s41467-021-27123-9) (abstract)
A Molecular Dynamics Simulation Study: The Inkjet Printing of Graphene Inks on Polyimide Substrates, LJ Wu and W Wang and HT Zhao and LB Gao and JB Lu and R Sun, FRONTIERS IN MATERIALS, 8 (2021). (DOI: 10.3389/fmats.2021.769071) (abstract)
Thermodynamic and Transport Properties of LiF and FLiBe Molten Salts with Deep Learning Potentials, A Rodriguez and S Lam and M Hu, ACS APPLIED MATERIALS & INTERFACES, 13, 55356-55368 (2021). (DOI: 10.1021/acsami.1c17942) (abstract)
Modeling Potential-Dependent Electrochemical Activation Barriers: Revisiting the Alkaline Hydrogen Evolution Reaction, J Li and JH Stenlid and T Ludwig and PS Lamoureux and F Abild-Pedersen, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 19341-19355 (2021). (DOI: 10.1021/jacs.1c07276) (abstract)
Stripping away ion hydration shells in electrical double-layer formation: Water networks matter, SR Alfarano and S Pezzotti and CJ Stein and Z Lin and F Sebastiani and S Funke and C Hoberg and I Kolling and CY Ma and K Mauelshagen and T Ockelmann and G Schwaab and L Fu and JB Brubach and P Roy and M Head-Gordon and K Tschulik and MP Gaigeot and M Havenith, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2108568118 (2021). (DOI: 10.1073/pnas.2108568118) (abstract)
Extreme mechanical anisotropy in diamond with preferentially oriented nanotwin bundles, YL Pan and P Ying and YF Gao and P Liu and K Tong and DL Yu and KL Jiang and WT Hu and BZ Li and B Liu and ZS Zhao and JL He and B Xu and ZY Liu and YJ Tian, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2108340118 (2021). (DOI: 10.1073/pnas.2108340118) (abstract)
Effect of misfit strain on the thermal expansion coefficient of graphene/MoS2 van der Waals heterostructures, RS Zhang and JW Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24, 156-162 (2021). (DOI: 10.1039/d1cp04655a) (abstract)
Predicting Fracture Propensity in Amorphous Alumina from Its Static Structure Using Machine Learning, T Du and H Liu and LW Tang and SS Sorensen and M Bauchy and MM Smedskjaer, ACS NANO, 15, 17705-17716 (2021). (DOI: 10.1021/acsnano.1c05619) (abstract)
Strengthening and Weakening by Dislocations in Monolayer MoS2, L Yang and JJ Liu and YW Lin and K Xu and XZ Cao and ZS Zhang and JY Wu, CHEMISTRY OF MATERIALS, 33, 8758-8767 (2021). (DOI: 10.1021/acs.chemmater.1c02797) (abstract)
Molecular Dynamics Study of Heteroepitaxial Growth of HgCdTe on Perfect and Dislocated (211)B CdZnTe Substrates, N Hew and D Spagnoli and L Faraone, ACS APPLIED ELECTRONIC MATERIALS, 3, 5102-5113 (2021). (DOI: 10.1021/acsaelm.1c00835) (abstract)
A MOLECULAR DYNAMICS SIMULATION STUDY OF Fe-CONTAINING PALYGORSKITE, ZJ Lu and JH Zhou and XC Lu, CLAYS AND CLAY MINERALS, 69, 399-405 (2021). (DOI: 10.1007/s42860-021-00144-7) (abstract)
General-purpose neural network interatomic potential for the alpha-iron and hydrogen binary system: Toward atomic-scale understanding of hydrogen embrittlement, FS Meng and JP Du and S Shinzato and H Mori and PJ Yu and K Matsubara and N Ishikawa and S Ogata, PHYSICAL REVIEW MATERIALS, 5, 113606 (2021). (DOI: 10.1103/PhysRevMaterials.5.113606) (abstract)
Rheology of sliding leaflets in coarse-grained DSPC lipid bilayers, O Benazieb and C Loison and F Thalmann, PHYSICAL REVIEW E, 104, 054802 (2021). (DOI: 10.1103/PhysRevE.104.054802) (abstract)
Thermal Sensitivity on Eccentric Gold Hollow Nanoparticles: A Perspective from Atomistic Simulations, FJ Valencia and M Ramirez and A Varas and J Rogan, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 5499-5507 (2021). (DOI: 10.1021/acs.jcim.1c00849) (abstract)
Probing the size-dependent polarizability of mesoscopic ionic clusters and their induced-dipole interactions, TD Nguyen and F Jimenez-Angeles and MO de la Cruz, JOURNAL OF CHEMICAL PHYSICS, 155, 194901 (2021). (DOI: 10.1063/5.0064267) (abstract)
Molecular dynamics simulation of metallic Al-Ce liquids using a neural network machine learning interatomic potential, L Tang and KM Ho and CZ Wang, JOURNAL OF CHEMICAL PHYSICS, 155, 194503 (2021). (DOI: 10.1063/5.0066061) (abstract)
Thermodynamics and kinetics of crystallization in deeply supercooled Stillinger-Weber silicon, Y Goswami and VV Vasisht and D Frenkel and PG Debenedetti and S Sastry, JOURNAL OF CHEMICAL PHYSICS, 155, 194502 (2021). (DOI: 10.1063/5.0069475) (abstract)
Atomistic studies of ductile fracture of a single crystalline cantor alloy containing a crack at cryogenic temperatures, WM Ji and MS Wu, ENGINEERING FRACTURE MECHANICS, 258, 108120 (2021). (DOI: 10.1016/j.engfracmech.2021.108120) (abstract)
A molecular dynamics simulation on the atomic mass sensor made of monolayer diamond, DM Zhao and JW Wang and P Hao and YD Yin and JN Liu, NANOTECHNOLOGY, 32, 475501 (2021). (DOI: 10.1088/1361-6528/ac1d0a) (abstract)
Understanding the strain-dependent structure of Cu nanocrystals in Ag- Cu nanoalloys, M Settem and AK Srivastav and AK Kanjarla, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 26165-26177 (2021). (DOI: 10.1039/d1cp04145b) (abstract)
Effect of Nafion content and hydration level on the electrochemical area of a Pt nanocatalyst in the triple-phase boundary, JC Jimenez- Garcia and JA Olmos-Asar and EA Franceschini and MM Mariscal, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 27543-27551 (2021). (DOI: 10.1039/d1cp03731e) (abstract)
Flexoelectricity in composition-graded InGaN nanowires, J Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 465101 (2021). (DOI: 10.1088/1361-6463/ac1cb7) (abstract)
Excess Atomic Volume and its Role in Fracture of Nickel Single Crystals, DS Kryzhevich and AV Korchuganov and KP Zolnikov, RUSSIAN PHYSICS JOURNAL, 64, 1198-1204 (2021). (DOI: 10.1007/s11182-021-02444-w) (abstract)
Measuring phonon dispersion at an interface, RS Qi and RC Shi and YH Li and YW Sun and M Wu and N Li and JL Du and KH Liu and CL Chen and J Chen and F Wang and DP Yu and EG Wang and P Gao, NATURE, 599, 399-+ (2021). (DOI: 10.1038/s41586-021-03971-9) (abstract)
Role of a Multivalent Ion-Solvent Interaction on Restricted Mg2+ Diffusion in Dimethoxyethane Electrolytes, Y Chen and R Atwi and KS Han and J Ryu and NM Washton and JZ Hu and NN Rajput and KT Mueller and V Murugesan, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 12574-12583 (2021). (DOI: 10.1021/acs.jpcb.1c08729) (abstract)
C2 weakens the turnover frequency during the melting of FexCy: insights from reactive MD simulations, YB Liu and K Lu and XC Liu and JJ Liu and WP Guo and W Chen and Q Peng and YF Song and Y Yang and YW Li and XD Wen, NEW JOURNAL OF CHEMISTRY, 46, 282-293 (2021). (DOI: 10.1039/d1nj05114h) (abstract)
Atomistic Insights into the Interlayer Cation and Water Structures of Na-, K-, and Cs-Birnessite, S Park and KD Kwon, ACS EARTH AND SPACE CHEMISTRY, 5, 3159-3169 (2021). (DOI: 10.1021/acsearthspacechem.1c00259) (abstract)
Cell-type specialization is encoded by specific chromatin topologies, W Winick-Ng and A Kukalev and I Harabula and L Zea-Redondo and D Szabo and M Meijer and L Serebreni and YN Zhang and S Bianco and AM Chiariello and I Irastorza-Azcarate and CJ Thieme and TM Sparks and S Carvalho and L Fiorillo and F Musella and E Irani and ET Triglia and AA Kolodziejczyk and A Abentung and G Apostolova and EJ Paul and V Franke and R Kempfer and A Akalin and SA Teichmann and G Dechant and MA Ungless and M Nicodemi and L Welch and G Castelo-Branco and A Pombo, NATURE, 599, 684-+ (2021). (DOI: 10.1038/s41586-021-04081-2) (abstract)
Mechanical forces drive a reorientation cascade leading to biofilm self-patterning, J Nijjer and CH Li and QT Zhang and HR Lu and SL Zhang and J Yan, NATURE COMMUNICATIONS, 12, 6632 (2021). (DOI: 10.1038/s41467-021-26869-6) (abstract)
Survival of polycyclic aromatic hydrocarbon knockout fragments in the interstellar medium, M Gatchell and J Ameixa and MC Ji and MH Stockett and A Simonsson and S Denifl and H Cederquist and HT Schmidt and H Zettergren, NATURE COMMUNICATIONS, 12, 6646 (2021). (DOI: 10.1038/s41467-021-26899-0) (abstract)
Molecular dynamics of the early stages of high-temperature corrosion, SY Kim and CD Taylor, PHYSICAL REVIEW MATERIALS, 5, 113402 (2021). (DOI: 10.1103/PhysRevMaterials.5.113402) (abstract)
Orientation effect on intergranular fracture behaviors along symmetrical tilt grain boundaries in bcc iron, ZF Zhao and YF Wang and B Safaei and H Long and FL Chu and YG Wei, MATERIALS TODAY COMMUNICATIONS, 29, 102981 (2021). (DOI: 10.1016/j.mtcomm.2021.102981) (abstract)
Principles governing control of aggregation and dispersion of aqueous graphene oxide, JL Suter and PV Coveney, SCIENTIFIC REPORTS, 11, 22460 (2021). (DOI: 10.1038/s41598-021-01626-3) (abstract)
One-dimensional transition metal dichalcogenide lateral heterostructures, JW Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 27312-27319 (2021). (DOI: 10.1039/d1cp04850c) (abstract)
Intrinsic voltage plateau of a Nb(2)CTx MXene cathode in an aqueous electrolyte induced by high-voltage scanning, XL Li and XY Ma and Y Hou and ZH Zhang and Y Lu and ZD Huang and GJ Liang and MA Li and Q Yang and JL Ma and N Li and BB Dong and Q Huang and FR Chen and J Fan and CY Zhi, JOULE, 5, 2993-3005 (2021). (DOI: 10.1016/j.joule.2021.09.006) (abstract)
Accurate force field of two-dimensional ferroelectrics from deep learning, J Wu and LY Bai and JW Huang and LY Ma and J Liu and S Liu, PHYSICAL REVIEW B, 104, 174107 (2021). (DOI: 10.1103/PhysRevB.104.174107) (abstract)
High Thermal Conductivity of Wurtzite Boron Arsenide Predicted by Including Four-Phonon Scattering with Machine Learning Potential, ZC Liu and XL Yang and B Zhang and W Li, ACS APPLIED MATERIALS & INTERFACES, 13, 53409-53415 (2021). (DOI: 10.1021/acsami.1c11595) (abstract)
Actinide Molten Salts: A Machine-Learning Potential Molecular Dynamics Study, MT Nguyen and R Rousseau and PD Paviet and VA Glezakou, ACS APPLIED MATERIALS & INTERFACES, 13, 53398-53408 (2021). (DOI: 10.1021/acsami.1c11358) (abstract)
Computational modeling of green hydrogen generation from photocatalytic H2S splitting: Overview and perspectives, YT Li and D Bahamon and M Sinnokrot and K Al-Ali and G Palmisano and LF Vega, JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS, 49, 100456 (2021). (DOI: 10.1016/j.jphotochemrev.2021.100456) (abstract)
Long-range DNA-water interactions, AK Singh and CY Wen and SF Cheng and NQ Vinh, BIOPHYSICAL JOURNAL, 120, 4966-4979 (2021). (DOI: 10.1016/j.bpj.2021.10.016) (abstract)
The role of interface on the toughening and failure mechanisms of thermoplastic nanocomposites reinforced with nanofibrillated rubber, M Zeidi and C Il Kim and CB Park, NANOSCALE, 13, 20248-20280 (2021). (DOI: 10.1039/d1nr07363j) (abstract)
Unraveling Adhesion Strength between Gas Hydrate and Solid Surfaces, R Ma and F Wang and YH Chang and SB Xiao and NJ English and JY He and ZL Zhang, LANGMUIR, 37, 13873-13881 (2021). (DOI: 10.1021/acs.langmuir.1c02315) (abstract)
Machine Learning Self-Diffusion Prediction for Lennard-Jones Fluids in Pores, CJ Leverant and JA Harvey and TM Alam and JA Greathouse, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 25898-25906 (2021). (DOI: 10.1021/acs.jpcc.1c08297) (abstract)
Atomic-scale investigation of the effect of surface carbon coatings on the oxidation and mechanical properties of iron nanowires, G Aral and MM Islam, NEW JOURNAL OF CHEMISTRY, 45, 21763-21774 (2021). (DOI: 10.1039/d1nj05108c) (abstract)
Shock response of single-crystal boron carbide along orientations with the highest and lowest elastic moduli, AA Cheenady and A Awasthi and M DeVries and C Haines and G Subhash, PHYSICAL REVIEW B, 104, 184110 (2021). (DOI: 10.1103/PhysRevB.104.184110) (abstract)
Iterative reverse Monte Carlo and molecular statics for improved atomic structure modeling: a case study of zinc oxide grown by atomic layer deposition, RC Gettler and HD Koenig and MJ Young, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 26417-26427 (2021). (DOI: 10.1039/d1cp03742k) (abstract)
Effects of stacking fault energy on the deformation behavior of CoNiCrFeMn high-entropy alloys: A molecular dynamics study, TF Zheng and JC Lv and Y Wu and HH Wu and SF Liu and JG Tang and MS Zhou and H Wang and XJ Liu and SH Jiang and ZP Lu, APPLIED PHYSICS LETTERS, 119, 201907 (2021). (DOI: 10.1063/5.0069108) (abstract)
Thermally activated dynamic gating underlies higher gas adsorption at higher temperatures in metal-organic frameworks, A Sharma and N Dwarkanath and S Balasubramanian, JOURNAL OF MATERIALS CHEMISTRY A, 9, 27398-27407 (2021). (DOI: 10.1039/d1ta06562a) (abstract)
Zn content mediated fibrinogen adsorption on biodegradable Mg-Zn alloys surfaces, HY Wang and MY Bai and HN Yuan and YC Hou and YH Liu and Z Fang and YF Sun and JF Wang and SJ Zhu and SK Guan, JOURNAL OF MAGNESIUM AND ALLOYS, 9, 2145-2154 (2021). (DOI: 10.1016/j.jma.2020.09.020) (abstract)
Carbon-carbon supercapacitors: Beyond the average pore size or how electrolyte confinement and inaccessible pores affect the capacitance, E Lahrar and P Simon and C Merlet, JOURNAL OF CHEMICAL PHYSICS, 155, 184703 (2021). (DOI: 10.1063/5.0065150) (abstract)
Local stress tensor calculation by the method-of-plane in microscopic systems with macroscopic flow: A formulation based on the velocity distribution function, H Kusudo and T Omori and Y Yamaguchi, JOURNAL OF CHEMICAL PHYSICS, 155, 184103 (2021). (DOI: 10.1063/5.0062889) (abstract)
Bringing discrete-time Langevin splitting methods into agreement with thermodynamics, J Finkelstein and CH Cheng and G Fiorin and B Seibold and N Gronbech-Jensen, JOURNAL OF CHEMICAL PHYSICS, 155, 184104 (2021). (DOI: 10.1063/5.0066008) (abstract)
Multiscale modeling of fragmentation in an electrospray plume, N Nuwal and VA Azevedo and MR Klosterman and S Budaraju and DA Levin and JL Rovey, JOURNAL OF APPLIED PHYSICS, 130, 184903 (2021). (DOI: 10.1063/5.0064711) (abstract)
Nonlinear elasticity of wrinkled atomically thin membranes, A Sarafraz and H Arjmandi-Tash and L Dijkink and B Sajadi and M Moeini and PG Steeneken and F Alijani, JOURNAL OF APPLIED PHYSICS, 130, 184302 (2021). (DOI: 10.1063/5.0061822) (abstract)
Twin boundary reversibility characteristics in alpha-Fe, J Veerababu and G Sainath and A Nagesha, MATERIALS TODAY COMMUNICATIONS, 29, 102970 (2021). (DOI: 10.1016/j.mtcomm.2021.102970) (abstract)
Dependency of active pressure and equation of state on stiffness of wall, E Pirhadi and X Cheng and X Yong, SCIENTIFIC REPORTS, 11, 22204 (2021). (DOI: 10.1038/s41598-021-01605-8) (abstract)
Relationship between diffraction peak, network topology, and amorphous- forming ability in silicon and silica, S Kohara and M Shiga and Y Onodera and H Masai and A Hirata and M Murakami and T Morishita and K Kimura and K Hayashi, SCIENTIFIC REPORTS, 11, 22180 (2021). (DOI: 10.1038/s41598-021-00965-5) (abstract)
Molecular dynamics simulations on evaporation of a suspended binary mixture nanodroplet, XH Wu and Z Yang and YY Duan, INTERNATIONAL JOURNAL OF REFRIGERATION, 131, 197-205 (2021). (DOI: 10.1016/j.ijrefrig.2021.08.023) (abstract)
Coupled Strengthening Effects by Lattice Distortion, Local Chemical Ordering, and Nanoprecipitates in Medium-Entropy Alloys, WQ Cheng and FP Yuan and XL Wu, FRONTIERS IN MATERIALS, 8, 767795 (2021). (DOI: 10.3389/fmats.2021.767795) (abstract)
Structural evolution of SiC sheet in a graphene-based in-plane hybrid system upon heating using molecular dynamics simulation, HTT Nguyen, THIN SOLID FILMS, 739, 138992 (2021). (DOI: 10.1016/j.tsf.2021.138992) (abstract)
Quantitatively predicting modal thermal conductivity of nanocrystalline Si by full-band Monte Carlo simulations, LN Yang and Y Jiang and YG Zhou, PHYSICAL REVIEW B, 104, 195303 (2021). (DOI: 10.1103/PhysRevB.104.195303) (abstract)
Exact solutions for steady granular flow in vertical chutes and pipes, T Barker and C Zhu and J Sun, JOURNAL OF FLUID MECHANICS, 930, A21 (2021). (DOI: 10.1017/jfm.2021.909) (abstract)
Hydrogen Bonding and Vaporization Thermodynamics in Hexafluoroisopropanol-Acetone and -Methanol Mixtures. A Joined Cluster Analysis and Molecular Dynamic Study, G Marchelli and J Ingenmey and O Holloczki and A Chaumont and B Kirchner, CHEMPHYSCHEM (2021). (DOI: 10.1002/cphc.202100620) (abstract)
Fast Na diffusion and anharmonic phonon dynamics in superionic Na3PS4, MK Gupta and JX Ding and NC Osti and DL Abernathy and W Arnold and H Wang and Z Hood and O Delaire, ENERGY & ENVIRONMENTAL SCIENCE, 14, 6554-6563 (2021). (DOI: 10.1039/d1ee01509e) (abstract)
Dynamic and equilibrium properties of finite-size polymer models of chromosome folding, M Conte and L Fiorillo and C Annunziatella and A Esposito and F Musella and A Abraham and S Bianco and AM Chiariello, PHYSICAL REVIEW E, 104, 054402 (2021). (DOI: 10.1103/PhysRevE.104.054402) (abstract)
Crowding-induced polymer trapping in a channel, JL Chen and L Sun and SM Wang and FJ Tian and HQ Zhu and RQ Zhang and L Dai, PHYSICAL REVIEW E, 104, 054502 (2021). (DOI: 10.1103/PhysRevE.104.054502) (abstract)
Molecular modeling of interfacial layer-by-layer assembly towards functionalized capsule materials, AW Ruttinger and P Clancy, NANOSCALE, 13, 19915-19928 (2021). (DOI: 10.1039/d1nr05634d) (abstract)
Debonding simulation of fibre-matrix interfaces of FRP composites with reactive force field, K Lin and T Yu, CONSTRUCTION AND BUILDING MATERIALS, 312, 125304 (2021). (DOI: 10.1016/j.conbuildmat.2021.125304) (abstract)
Regular Self-Actuation of Liquid Metal Nanodroplets in Radial Texture Gradient Surfaces, EL Ni and KD Lu and L Song and YY Jiang and H Li, LANGMUIR, 37, 13654-13663 (2021). (DOI: 10.1021/acs.langmuir.1c02249) (abstract)
Atomic structure of liquid refractory Nb5Si3 intermetallic compound alloy based upon deep neural network potential, Q Wang and B Zhai and HP Wang and B Wei, JOURNAL OF APPLIED PHYSICS, 130, 185103 (2021). (DOI: 10.1063/5.0067157) (abstract)
Activation free energy gradient controls interfacial mobility gradient in thin polymer films, WG Zhang and FW Starr and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 155, 174901 (2021). (DOI: 10.1063/5.0064866) (abstract)
Enhanced local viscosity around colloidal nanoparticles probed by equilibrium molecular dynamics simulations, R Rabani and MH Saidi and L Joly and S Merabia and A Rajabpour, JOURNAL OF CHEMICAL PHYSICS, 155, 174701 (2021). (DOI: 10.1063/5.0065050) (abstract)
Magic angle and plasmon mode engineering in twisted trilayer graphene with pressure, ZW Wu and XH Kuang and Z Zhan and SJ Yuan, PHYSICAL REVIEW B, 104, 205104 (2021). (DOI: 10.1103/PhysRevB.104.205104) (abstract)
Primary radiation damage in silicon from the viewpoint of a machine learning interatomic potential, A Hamedani and J Byggmastar and F Djurabekova and G Alahyarizadeh and R Ghaderi and A Minuchehr and K Nordlund, PHYSICAL REVIEW MATERIALS, 5, 114603 (2021). (DOI: 10.1103/PhysRevMaterials.5.114603) (abstract)
Atomic insights into the quasi-elastic response in shock reloading of shocked metals, ST Wang and H Pan and X Wang and JW Yin and XM Hu and W Xu and P Wang, RESULTS IN PHYSICS, 31, 104954 (2021). (DOI: 10.1016/j.rinp.2021.104954) (abstract)
Reversible electrowetting transitions on superhydrophobic surfaces, D Vanzo and A Luzar and D Bratko, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 27005-27013 (2021). (DOI: 10.1039/d1cp04220c) (abstract)
Structure of Molten Alkali Chlorides at Charged Interfaces and the Prediction and Interpretation of Their X-ray Reflectivity, WV Karunaratne and S Sharma and BM Ocko and CJ Margulis, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 25227-25242 (2021). (DOI: 10.1021/acs.jpcc.1c07135) (abstract)
Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism, S Dasgupta and E Lambros and JP Perdew and F Paesani, NATURE COMMUNICATIONS, 12, 6359 (2021). (DOI: 10.1038/s41467-021-26618-9) (abstract)
Topological engineering of two-dimensional ionic liquid islands for high structural stability and CO2 adsorption selectivity, CL Wang and YL Wang and ZD Gan and YM Lu and C Qian and F Huo and HY He and SJ Zhang, CHEMICAL SCIENCE, 12, 15503-15510 (2021). (DOI: 10.1039/d1sc05431g) (abstract)
Soft or Hard? Investigating the Deformation Mechanisms of Au-Pd and Pd Nanocubes under Compression: An Experimental and Molecular Dynamics Study, JAD Abad and A Londono-Calderon and EM Bringa and GJ Soldano and SA Paz and U Santiago and SJ Mejia-Rosales and MJ Yacaman and MM Mariscal, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 25298-25306 (2021). (DOI: 10.1021/acs.jpcc.1c07685) (abstract)
Molecular Simulations of Vapor-Liquid Equilibrium of Isocyanates, A Emelianova and GY Gor, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11528-11538 (2021). (DOI: 10.1021/acs.jpcb.1c07132) (abstract)
Stability and molecular pathways to the formation of spin defects in silicon carbide, EMY Lee and A Yu and JJ De Pablo and G Galli, NATURE COMMUNICATIONS, 12, 6325 (2021). (DOI: 10.1038/s41467-021-26419-0) (abstract)
Bulk rheology of sticky DNA-functionalized emulsions, ID Stoev and A Caciagli and A Mukhopadhyay and C Ness and E Eiser, PHYSICAL REVIEW E, 104, 054602 (2021). (DOI: 10.1103/PhysRevE.104.054602) (abstract)
Intrinsic structure and dynamics of monolayer ring polymer melts, J Kim and JM Kim and C Baig, SOFT MATTER, 17, 10703-10715 (2021). (DOI: 10.1039/d1sm01192h) (abstract)
Microstructural complexity and dimensional changes in heavily irradiated zirconium, AR Warwick and M Boleininger and SL Dudarev, PHYSICAL REVIEW MATERIALS, 5, 113604 (2021). (DOI: 10.1103/PhysRevMaterials.5.113604) (abstract)
Pyrochlore Compounds From Atomistic Simulations, T Connor and O Cheong and T Bornhake and AC Shad and R Tesch and ML Sun and ZD He and A Bukayemsky and VL Vinograd and SC Finkeldei and PM Kowalski, FRONTIERS IN CHEMISTRY, 9, 733321 (2021). (DOI: 10.3389/fchem.2021.733321) (abstract)
Temperature and Pressure Dependence of Salt-Brine Dihedral Angles in the Subsurface, JM Rimsza and KL Kuhlman, LANGMUIR, 37, 13291-13299 (2021). (DOI: 10.1021/acs.langmuir.1c01836) (abstract)
Deep learning the slow modes for rare events sampling, L Bonati and G Piccini and M Parrinello, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2113533118 (2021). (DOI: 10.1073/pnas.2113533118) (abstract)
On the Role of Long-Range Electrostatics in Machine-Learned Interatomic Potentials for Complex Battery Materials, CG Staacke and HH Heenen and C Scheurer and G Csanyi and K Reuter and JT Margraf, ACS APPLIED ENERGY MATERIALS, 4, 12562-12569 (2021). (DOI: 10.1021/acsaem.1c02363) (abstract)
The Unusual Conductivity of Na+ in PEO-Based Statistical Copolymer Solid Electrolytes: When Less Means More, V St-Onge and S Rochon and JC Daigle and A Soldera and JP Claverie, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 60, 25897-25904 (2021). (DOI: 10.1002/anie.202109709) (abstract)
Phase transition in aluminum hydride nanoparticles coated with different atomic structures using molecular dynamics method, KF Chen and KR Zeng and R Sabetvand, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 129, 105689 (2021). (DOI: 10.1016/j.icheatmasstransfer.2021.105689) (abstract)
Interfacial behavior of phospholipid monolayers revealed by mesoscopic simulation, YZ Zhu and X Bai and GQ Hu, BIOPHYSICAL JOURNAL, 120, 4751-4762 (2021). (DOI: 10.1016/j.bpj.2021.09.031) (abstract)
Conical coiled carbon nanotubes with highly controllable mechanical properties, T Karbaschi and A Sharifian and P Fareghi and M Baghani and JY Wu and M Baniassadi, MATERIALS TODAY COMMUNICATIONS, 29, 102927 (2021). (DOI: 10.1016/j.mtcomm.2021.102927) (abstract)
Vanadium Oxidation States and Structural Role in Aluminoborosilicate Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study, XN Lu and L Deng and SA Saslow and HS Liu and CJ Benmore and BP Parruzot and JT Reiser and SH Kim and JV Ryan and JD Vienna and JC Du, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 12365-12377 (2021). (DOI: 10.1021/acs.jpcb.1c07134) (abstract)
Deciphering second harmonic generation signals, Y Foucaud and B Siboulet and M Duvail and A Jonchere and O Diat and R Vuilleumier and JF Dufreche, CHEMICAL SCIENCE, 12, 15134-15142 (2021). (DOI: 10.1039/d1sc03960a) (abstract)
Microrheology analysis in molecular dynamics simulations: Finite box size correction, JG Ethier and P Nourian and R Islam and R Khare and JD Schieber, JOURNAL OF RHEOLOGY, 65, 1255-1267 (2021). (DOI: 10.1122/8.0000158) (abstract)
Fundamental frequency analysis of endohedrally functionalized carbon nanotubes with metallic nanowires: a molecular dynamics study, S Ajori and S Haghighi and H Parsapour and R Ansari, JOURNAL OF MOLECULAR MODELING, 27, 313 (2021). (DOI: 10.1007/s00894-021-04933-8) (abstract)
Flexure resistant 3D printed zeolite-inspired structures, RS Ambekar and EF Oliveira and B Kushwaha and V Pal and PM Ajayan and AK Roy and DS Galvao and CS Tiwary, ADDITIVE MANUFACTURING, 47, 102297 (2021). (DOI: 10.1016/j.addma.2021.102297) (abstract)
Three-dimensional genome organization via triplex-forming RNAs, I Farabella and M Di Stefano and P Soler-Vila and M Marti-Marimon and MA Marti-Renom, NATURE STRUCTURAL & MOLECULAR BIOLOGY, 28, 945-+ (2021). (DOI: 10.1038/s41594-021-00678-3) (abstract)
Numerical Simulation of a 2D Layered Anode for use in Lithium-Ion Batteries, A Galashev, INTERNATIONAL JOURNAL OF COMPUTATIONAL METHODS, 18, 2150032 (2021). (DOI: 10.1142/S0219876221500328) (abstract)
Two-component localized vibrational modes in fcc metals, OV Bachurina and AA Kudreyko, EUROPEAN PHYSICAL JOURNAL B, 94, 218 (2021). (DOI: 10.1140/epjb/s10051-021-00227-3) (abstract)
Emergence of near-boundary segregation zones in face-centered cubic multiprincipal element alloys, MJ McCarthy and H Zheng and D Apelian and WJ Bowman and H Hahn and J Luo and SP Ong and XQ Pan and TJ Rupert, PHYSICAL REVIEW MATERIALS, 5, 113601 (2021). (DOI: 10.1103/PhysRevMaterials.5.113601) (abstract)
Comparative investigation of microjetting generated from monocrystalline tin surface and polycrystalline tin surface under plane impact loading, SW Sun and GQ Tang and YF Huang and LZ Cao and XP Ouyang, CHINESE PHYSICS B, 30, 104701 (2021). (DOI: 10.1088/1674-1056/abeeea) (abstract)
Surface tension of aluminum-oxygen system: A molecular dynamics study, E Yousefi and YQ Sun and A Kunwar and MX Guo and N Moelans and D Seveno, ACTA MATERIALIA, 221, 117430 (2021). (DOI: 10.1016/j.actamat.2021.117430) (abstract)
Correlation between the topologically close-packed structure and the deformation behavior of metallic Cu64.5Zr35.5, LL Zhou and ZA Tian and YC Liang and YF Mo and CJ Wang and FZ Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 25933-25943 (2021). (DOI: 10.1039/d1cp03758g) (abstract)
Molecular dynamics investigation on tilt grain boundary energies of beta-titanium and tungsten at high temperature, H He and SY Ma and SQ Wang, MATERIALS RESEARCH EXPRESS, 8, 116509 (2021). (DOI: 10.1088/2053-1591/ac3606) (abstract)
Nanoscale Elastoplastic Wrinkling of Ultrathin Molecular Films, G Cordella and A Tripodo and F Puosi and D Pisignano and D Leporini, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 11732 (2021). (DOI: 10.3390/ijms222111732) (abstract)
Review of research on micromechanical properties of cement-based materials based on molecular dynamics simulation, J Xu and X Chen and G Yang and XL Niu and FJ Chang and G Lacidogna, CONSTRUCTION AND BUILDING MATERIALS, 312, 125389 (2021). (DOI: 10.1016/j.conbuildmat.2021.125389) (abstract)
The Effect of Phase Separation on the Mechanical Behavior of the Co-Cr- Cu-Fe-Ni High-Entropy Alloy, HL Liu and CX Peng and XL Li and SH Wang and L Wang, MATERIALS, 14, 6523 (2021). (DOI: 10.3390/ma14216523) (abstract)
Resolving the Structural Debate for the Hydrated Excess Proton in Water, PB Calio and CH Li and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 18672-18683 (2021). (DOI: 10.1021/jacs.1c08552) (abstract)
Phonon dispersion relations of crystalline solids based on LAMMPS package*, ZY Wei and TH Qi and WY Chen and YF Chen, CHINESE PHYSICS B, 30, 114301 (2021). (DOI: 10.1088/1674-1056/abf4c0) (abstract)
Quantitative prediction of elongation deformation and shape relaxation of a red blood cell under tensile and shear stresses, CB Wu and S Wang and XJ Qi and WW Yan and XJ Li, PHYSICS OF FLUIDS, 33, 111906 (2021). (DOI: 10.1063/5.0071441) (abstract)
Adsorption of Single and Multiple Graphene-Oxide Nanoparticles at a Water-Vapor Interface, S Gravelle and L Botto, LANGMUIR, 37, 13322-13330 (2021). (DOI: 10.1021/acs.langmuir.1c01902) (abstract)
Atomistic Simulations on Metal Rod Penetrating Thin Target at Nanoscale Caused by High-Speed Collision, YC Wu and JM Liu and W Xie and Q Yin and JL Shao, NANOMATERIALS, 11, 3160 (2021). (DOI: 10.3390/nano11113160) (abstract)
Multiple timescale molecular dynamics with very large time steps: avoidance of resonances, CRA Abreu and ME Tuckerman, EUROPEAN PHYSICAL JOURNAL B, 94, 231 (2021). (DOI: 10.1140/epjb/s10051-021-00226-4) (abstract)
The Crack Angle of 60 degrees Is the Most Vulnerable Crack Front in Graphene According to MD Simulations, II Alahmed and SM Altanany and I Abdulazeez and H Shoaib and AQ Alsayoud and A Abbout and Q Peng, CRYSTALS, 11, 1355 (2021). (DOI: 10.3390/cryst11111355) (abstract)
Atomic mass dependency of a localized phonon mode in SiGe alloys, SYY Chung and M Tomita and R Yokogawa and A Ogura and T Watanabe, AIP ADVANCES, 11, 115225 (2021). (DOI: 10.1063/5.0071699) (abstract)
Deformation Mechanisms of FCC-Structured Metallic Nanocrystal with Incoherent Twin Boundary, Y Tao and YF Zhao and ZX Wang and LB Fu and LH Wang, METALS, 11, 1672 (2021). (DOI: 10.3390/met11111672) (abstract)
Nanograin size effects on deformation mechanisms and mechanical properties of nickel: A molecular dynamics study, AM Barboza and IN Bastos and LCR Aliaga, MATERIALS EXPRESS, 11, 1841-1855 (2021). (DOI: 10.1166/mex.2021.2091) (abstract)
Influence of Mo Segregation at Grain Boundaries on the High Temperature Creep Behavior of Ni-Mo Alloys: An Atomistic Study, Q Li and JY Zhang and HY Tang and HW Zhang and HF Ye and YG Zheng, MATERIALS, 14, 6966 (2021). (DOI: 10.3390/ma14226966) (abstract)
Orientation Dependent Mechanical Responses and Plastic Deformation Mechanisms of ZnSe Nano Films under Nanoindentation, C Xu and FT Liu and CM Liu and P Wang and HP Liu, NANOMATERIALS, 11, 3014 (2021). (DOI: 10.3390/nano11113014) (abstract)
Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide, WG Ouyang and R Sofer and X Gao and J Hermann and A Tkatchenko and L Kronik and M Urbakh and O Hod, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 7237-7245 (2021). (DOI: 10.1021/acs.jctc.1c00782) (abstract)
Crack Length Effect on the Fracture Behavior of Single-Crystals and Bi- Crystals of Aluminum, W Velilla-Diaz and HR Zambrano, NANOMATERIALS, 11, 2783 (2021). (DOI: 10.3390/nano11112783) (abstract)
Molecular Dynamics Simulations of the Tensile Mechanical Responses of Selective Laser-Melted Aluminum with Different Crystalline Forms, Q Zeng and LJ Wang and WG Jiang, CRYSTALS, 11, 1388 (2021). (DOI: 10.3390/cryst11111388) (abstract)
Simu-D: A Simulator-Descriptor Suite for Polymer-Based Systems under Extreme Conditions, M Herranz and D Martinez-Fernandez and PM Ramos and K Foteinopoulou and NC Karayiannis and M Laso, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 12464 (2021). (DOI: 10.3390/ijms222212464) (abstract)
Microscopic and Macroscopic Fragmentation Characteristics under Hypervelocity Impact Based on MD and SPH Method, WD Wu and JM Liu and W Xie and Y Xing and JL Shao, NANOMATERIALS, 11, 2953 (2021). (DOI: 10.3390/nano11112953) (abstract)
Accessing Structural, Electronic, Transport and Mesoscale Properties of Li-GICs via a Complete DFTB Model with Machine-Learned Repulsion Potential, S Annies and C Panosetti and M Voronenko and D Mauth and C Rahe and C Scheurer, MATERIALS, 14, 6633 (2021). (DOI: 10.3390/ma14216633) (abstract)
Temperature Dependence of Conformational Relaxation of Poly(ethylene oxide) Melts, HS Kim and T Kwon and CB Park and BJ Sung, POLYMERS, 13, 4049 (2021). (DOI: 10.3390/polym13224049) (abstract)
Understanding the Radiation Resistance Mechanisms of Nanocrystalline Metals from Atomistic Simulation, L Zhang, METALS, 11, 1875 (2021). (DOI: 10.3390/met11111875) (abstract)
Structural Change of TiAl Alloy under Uniaxial Tension and Compression in the Direction: A Molecular Dynamics Study, R Arifin and F Astuti and MA Baqiya and Y Winardi and YA Wicaksono and Darminto and A Selamat, METALS, 11, 1760 (2021). (DOI: 10.3390/met11111760) (abstract)
Interactions between Dislocations and Penta-Twins in Metallic Nanocrystals, YB Chen and QS Huang and SC Zhao and HF Zhou and JW Wang, METALS, 11, 1775 (2021). (DOI: 10.3390/met11111775) (abstract)
Methodological Investigation for Hydrogen Addition to Small Cage Carbon Fullerenes, Y Tanuma and T Maekawa and C Ewels, CRYSTALS, 11, 1334 (2021). (DOI: 10.3390/cryst11111334) (abstract)
Strain Rate and Temperature Effects on Tensile Properties of Polycrystalline Cu6Sn5 by Molecular Dynamic Simulation, W Huang and KL Pan and J Zhang and YB Gong, CRYSTALS, 11, 1415 (2021). (DOI: 10.3390/cryst11111415) (abstract)
Permeability of a Zinc-Methacrylate-Based Self-Polishing Copolymer for Use in Antifouling Coating Materials by Molecular Dynamics Simulations, SH Kwon and I Lee and H Park and SG Lee, NANOMATERIALS, 11, 3141 (2021). (DOI: 10.3390/nano11113141) (abstract)
Transitioning from underdamped to overdamped behavior in theory and in Langevin simulations of desorption of a particle from a Lennard-Jones potential, A Travitz and E Mani and RG Larson, JOURNAL OF RHEOLOGY, 65, 1235-1243 (2021). (DOI: 10.1122/8.0000177) (abstract)
Biogenic Synthesis and Characterization of Antioxidant and Antimicrobial Silver Nanoparticles Using Flower Extract of Couroupita guianensis Aubl., R Singh and C Hano and F Tavanti and B Sharma, MATERIALS, 14, 6854 (2021). (DOI: 10.3390/ma14226854) (abstract)
Colloidal Shear-Thickening Fluids Using Variable Functional Star-Shaped Particles: A Molecular Dynamics Study, R Salehin and RG Xu and S Papanikolaou, MATERIALS, 14, 6867 (2021). (DOI: 10.3390/ma14226867) (abstract)
Ionic Polymer Nanocomposites Subjected to Uniaxial Extension: A Nonequilibrium Molecular Dynamics Study, A Moghimikheirabadi and AV Karatrantos and M Kroger, POLYMERS, 13, 4001 (2021). (DOI: 10.3390/polym13224001) (abstract)
Interfacial Properties of Hydrophobic Deep Eutectic Solvents with Water, HS Salehi and OA Moultos and TJH Vlugt, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 12303-12314 (2021). (DOI: 10.1021/acs.jpcb.1c07796) (abstract)
Deformation-induced phase transformation and twinning in Fe and Fe-C alloys, Y Yang and H Zhang and XQ Ou and J Gu and M Song, MATERIALS SCIENCE AND TECHNOLOGY, 37, 1246-1256 (2021). (DOI: 10.1080/02670836.2021.1992948) (abstract)
Mechanical and electronic properties of boron nitride nanosheets with graphene domains under strain, JS Lima and IS Oliveira and S Azevedo and A Freitas and CG Bezerra and LD Machado, RSC ADVANCES, 11, 35127-35140 (2021). (DOI: 10.1039/d1ra05831b) (abstract)
CO2-selective zeolitic imidazolate framework membrane on graphene oxide nanoribbons: experimental and theoretical studies, E Choi and SJ Hong and JH Chen and YJ Kim and Y Choi and O Kwon and K Eum and JI Choi and SS Jang and B Han and DW Kim, JOURNAL OF MATERIALS CHEMISTRY A, 9, 25595-25602 (2021). (DOI: 10.1039/d1ta08340f) (abstract)
Integration of a Wigner effect-based energy storage system with an advanced nuclear reactor, R Ponciroli and N Stauff and ZG Mei and P Shriwise and L Brockmeyer and Y Cao and B Feng and P Romano, NUCLEAR ENGINEERING AND DESIGN, 385, 111521 (2021). (DOI: 10.1016/j.nucengdes.2021.111521) (abstract)
Modified Embedded-Atom Interatomic Potential Parameters of the Ti-Cr Binary and Ti-Cr-N Ternary Systems, SB Ding and Y Li and YY Luo and ZM Wu and XQ Wang, FRONTIERS IN CHEMISTRY, 9, 773015 (2021). (DOI: 10.3389/fchem.2021.773015) (abstract)
Methylammonium Governs Structural and Optical Properties of Hybrid Lead Halide Perovskites through Dynamic Hydrogen Bonding, G Saleh and G Biffi and F Di Stasio and B Martin-Garcia and AL Abdelhady and L Manna and R Krahne and S Artyukhin, CHEMISTRY OF MATERIALS, 33, 8524-8533 (2021). (DOI: 10.1021/acs.chemmater.1c03035) (abstract)
Dissipative particle dynamics simulations in colloid and Interface science: a review, KP Santo and AV Neimark, ADVANCES IN COLLOID AND INTERFACE SCIENCE, 298, 102545 (2021). (DOI: 10.1016/j.cis.2021.102545) (abstract)
Cassie State Stability and Gas Restoration Capability of Superhydrophobic Surfaces with Truncated Cone-Shaped Pillars, X Han and MY Wang and RL Yan and HL Wang, LANGMUIR, 37, 12897-12906 (2021). (DOI: 10.1021/acs.langmuir.1c01909) (abstract)
Reweighted Jarzynski Sampling: Acceleration of Rare Events and Free Energy Calculation with a Bias Potential Learned from Nonequilibrium Work, KM Bal, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 6766-6774 (2021). (DOI: 10.1021/acs.jctc.1c00574) (abstract)
Localization and delocationzation of surface disordering in surface mediated melting, X Fan and XH Chen and D Pan and Y Liu and P Liu and M Li, PHYSICAL REVIEW B, 104, 134204 (2021). (DOI: 10.1103/PhysRevB.104.134204) (abstract)
Effect of styrene-butadiene-styrene copolymer on the aging resistance of asphalt: An atomistic understanding from reactive molecular dynamics simulations, DL Hu and XY Gu and BY Cui, FRONTIERS OF STRUCTURAL AND CIVIL ENGINEERING, 15, 1261-1276 (2021). (DOI: 10.1007/s11709-021-0761-5) (abstract)
Atomistic explorations of mechanisms dictating the shear thinning behavior and 3D printability of graphene flake infused epoxy inks, BS Chava and EK Thorn and S Das, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 24634-24645 (2021). (DOI: 10.1039/d1cp02321g) (abstract)
Fabrication of three-dimensional sin-shaped ripples using a multi-tip diamond tool based on the force modulation approach, YZ Wang and PF Fan and XC Luo and YQ Geng and S Goel and W Wu and G Li and YD Yan, JOURNAL OF MANUFACTURING PROCESSES, 72, 262-273 (2021). (DOI: 10.1016/j.jmapro.2021.10.032) (abstract)
Learning intermolecular forces at liquid-vapor interfaces, SP Niblett and M Galib and DT Limmer, JOURNAL OF CHEMICAL PHYSICS, 155, 164101 (2021). (DOI: 10.1063/5.0067565) (abstract)
On elemental and isotopic fractionation of noble gases in geological fluids by molecular diffusion, H Hoang and KH Ho and A Battani and M Pujol and G Galliero, GEOCHIMICA ET COSMOCHIMICA ACTA, 315, 172-184 (2021). (DOI: 10.1016/j.gca.2021.09.002) (abstract)
Molecular Simulation on Thermodynamic Swelling Behavior of Bilayer Graphene Oxide in Solvents, W Tong and DD Cui and ZJ Xu and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 24692-24701 (2021). (DOI: 10.1021/acs.jpcc.1c07542) (abstract)
Evaporation of R1234yf, R1234ze(E) and R1234ze(Z) on Cu surface: A molecular dynamics study, XX Deng and YT Xiao and QB Li and C He and SK Wang, JOURNAL OF MOLECULAR LIQUIDS, 344, 117844 (2021). (DOI: 10.1016/j.molliq.2021.117844) (abstract)
Weakly Anisotropic Dielectric Properties of Water Droplets at the Nanoscale, CC Guo and HR Qin and Y Zhu and YJ Lu, LANGMUIR, 37, 13059-13066 (2021). (DOI: 10.1021/acs.langmuir.1c02207) (abstract)
Scaling of silicon nanoparticle growth in low temperature flowing plasmas, SJ Lanham and J Polito and XT Shi and P Elvati and A Violi and MJ Kushner, JOURNAL OF APPLIED PHYSICS, 130, 163302 (2021). (DOI: 10.1063/5.0062255) (abstract)
Study of porous structure and gas permeation properties of micro- spalled metal driven by shock loading, DY Han and HW Wu and YJ Wang and XF Shi and DD Jiang and B Wu and ZY Sun and AM He and TT Zhou and P Wang, JOURNAL OF APPLIED PHYSICS, 130, 165902 (2021). (DOI: 10.1063/5.0061717) (abstract)
Graphene-mediated stabilization of surface facets on metal substrates, G Ananthakrishnan and M Surana and M Poss and JJ Yaacoub and KH Zhang and N Admal and P Pochet and S Tawfick and HT Johnson, JOURNAL OF APPLIED PHYSICS, 130, 165302 (2021). (DOI: 10.1063/5.0065107) (abstract)
Effect of inclusion on 4H-SiC during nano-scratching from an atomistic perspective, YH Huang and MC Wang and JM Li and FL Zhu, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 435402 (2021). (DOI: 10.1088/1361-648X/ac18f2) (abstract)
Atomistic Mechanics of Torn Back Folded Edges of Triangular Voids in Monolayer WS2, GH Ryu and GS Jung and H Park and RJ Chang and JH Warner, SMALL, 17, 2104238 (2021). (DOI: 10.1002/smll.202104238) (abstract)
Shear-induced mixing of granular materials featuring broad granule size distributions, J Chattoraj and NH Huy and S Aggarwal and MS Habibullah and F Farbiz, PHYSICAL REVIEW E, 104, 044910 (2021). (DOI: 10.1103/PhysRevE.104.044910) (abstract)
A method for designing tunable chiral mechanical carbon networks for energy storage, K Cai and X Li and Z Zhong and J Shi and QH Qin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 26209-26218 (2021). (DOI: 10.1039/d1cp03481b) (abstract)
Anisotropic Electrostatic Interactions in Coarse-Grained Water Models to Enhance the Accuracy and Speed-Up Factor of Mesoscopic Simulations, FM Bellussi and OM Roscioni and M Ricci and M Fasano, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 12020-12027 (2021). (DOI: 10.1021/acs.jpcb.1c07642) (abstract)
Pressure-tensor method evaluation of the interfacial tension between Gay-Berne isotropic fluid and a smooth repulsive wall, J Kaur and D Deb, SOFT MATTER, 17, 10566-10579 (2021). (DOI: 10.1039/d1sm01293b) (abstract)
Locking of Screw Dislocations in Silicon due to Core Structure Transformation, XN Huang and YJ Hu and Q An, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 24710-24718 (2021). (DOI: 10.1021/acs.jpcc.1c07600) (abstract)
Molecular dynamics simulations of ion beam irradiation on graphene/MoS2 heterostructure, X Wu and XB Zhu, SCIENTIFIC REPORTS, 11, 21113 (2021). (DOI: 10.1038/s41598-021-00582-2) (abstract)
Molecular Dynamics Modeling of Epoxy Resins Using the Reactive Interface Force Field, GM Odegard and SU Patil and PP Deshpande and K Kanhaiya and JJ Winetrout and H Heinz and SP Shah and M Maiaru, MACROMOLECULES, 54, 9815-9824 (2021). (DOI: 10.1021/acs.macromol.1c01813) (abstract)
Distribution of two-level system couplings to strain and electric fields in glasses at low temperatures, HM Carruzzo and A Bilmes and J Lisenfeld and Z Yu and B Wang and ZY Wan and JR Schmidt and CC Yu, PHYSICAL REVIEW B, 104, 134203 (2021). (DOI: 10.1103/PhysRevB.104.134203) (abstract)
Modeling Noncanonical RNA Base Pairs by a Coarse-Grained IsRNA2 Model, D Zhang and SJ Chen and RH Zhou, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11907-11915 (2021). (DOI: 10.1021/acs.jpcb.1c07288) (abstract)
Accelerating evaluation of the mobility of ionic liquid-modulated PEDOT flexible electronics using machine learning, WL Ding and YM Lu and XL Peng and H Dong and WJ Chi and XQ Yuan and ZZ Sun and HY He, JOURNAL OF MATERIALS CHEMISTRY A, 9, 25547-25557 (2021). (DOI: 10.1039/d1ta08013j) (abstract)
Molecular Dynamics Simulations of the Breathing Phase Transition of MOF Nanocrystallites II: Explicitly Modeling the Pressure Medium, L Schaper and J Keupp and R Schmid, FRONTIERS IN CHEMISTRY, 9, 757680 (2021). (DOI: 10.3389/fchem.2021.757680) (abstract)
Microstructures and Proton Networks of Ionomer Film on the Surface of Platinum Single Atom Catalyst in Polymer Electrolyte Membrane Fuel Cells, JB You and ZF Zheng and LX Luo and XJ Cheng and CH Fu and SY Shen and GH Wei and C Wang and JL Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 24240-24248 (2021). (DOI: 10.1021/acs.jpcc.1c07670) (abstract)
Molecular-Level Understanding of Efficient Thermal Transport across the Silica-Water Interface, ZH Xu and DZ Huang and TF Luo, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 24115-24125 (2021). (DOI: 10.1021/acs.jpcc.1c06571) (abstract)
Self-assembly of gradient copolymers in a selective solvent. New structures and comparison with diblock and statistical copolymers, VS Kravchenko and V Abetz and II Potemkin, POLYMER, 235, 124288 (2021). (DOI: 10.1016/j.polymer.2021.124288) (abstract)
Biaxial Stretch-Induced Crystallization of Polymers: A Molecular Dynamics Simulation Study, C Nie and F Peng and TY Xu and YW Ding and JF Sheng and W Chen and LB Li, MACROMOLECULES, 54, 9794-9803 (2021). (DOI: 10.1021/acs.macromol.1c01606) (abstract)
Sintering Rate and Mechanism of Supported Pt Nanoparticles by Multiscale Simulation, W Wang and SJ Yao and SW Deng and YB Wang and CL Qiu and CL Mao and JG Wang, LANGMUIR, 37, 12529-12538 (2021). (DOI: 10.1021/acs.langmuir.1c01628) (abstract)
Effects of roughness and radius of nanoparticles on the condensation of nanofluid structures with molecular dynamics simulation: Statistical approach, HW Cui and S Saleem and JE Jam and MH Beni and M Hekmatifar and D Toghraie and R Sabetvand, JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS, 128, 346-353 (2021). (DOI: 10.1016/j.jtice.2021.09.005) (abstract)
Fatigue crack propagation in carbon steel using RVE based model, ZX Cheng and H Wang and GR Liu, ENGINEERING FRACTURE MECHANICS, 258, 108050 (2021). (DOI: 10.1016/j.engfracmech.2021.108050) (abstract)
Diffusion in hypo-stoichiometric uranium mononitride, JJ Li and ST Murphy, PROGRESS IN NUCLEAR ENERGY, 142, 103995 (2021). (DOI: 10.1016/j.pnucene.2021.103995) (abstract)
Thermal transport in monolayer zinc-sulfide: effects of length, temperature and vacancy defects, ASMJ Islam and MS Islam and MR Islam and C Stampfl and J Park, NANOTECHNOLOGY, 32, 435703 (2021). (DOI: 10.1088/1361-6528/ac12ec) (abstract)
Laser-assisted graphene layer exfoliation from graphite slab, B Javvaji and R Vasireddi and XY Zhuang and DR Mahapatra and T Rabczuk, MOLECULAR SIMULATION, 47, 1540-1548 (2021). (DOI: 10.1080/08927022.2021.1991920) (abstract)
Odd Diffusivity of Chiral Random Motion, C Hargus and JM Epstein and KK Mandadapu, PHYSICAL REVIEW LETTERS, 127, 178001 (2021). (DOI: 10.1103/PhysRevLett.127.178001) (abstract)
Collective motion of run-and-tumble repulsive and attractive particles in one-dimensional systems, CMB Gutierrez and C Vanhille-Campos and F Alarcon and I Pagonabarraga and R Brito and C Valeriani, SOFT MATTER, 17, 10479-10491 (2021). (DOI: 10.1039/d1sm01006a) (abstract)
Origins of Acid-Gas Stability Behavior in Zeolitic Imidazolate Frameworks: The Unique High Stability of ZIF-71, K Cui and S Bhattacharyya and S Nair and JR Schmidt, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 18061-18072 (2021). (DOI: 10.1021/jacs.1c06321) (abstract)
Strain-Induced Nonlinear Frictional Behavior of Graphene Nanowall Films, Z Ji and Q Lin and ZW Huang and SL Chen and P Gong and ZZ Sun and B Shen, ACS APPLIED MATERIALS & INTERFACES, 13, 51608-51617 (2021). (DOI: 10.1021/acsami.1c11717) (abstract)
Effect of Nanorod Physical Roughness on the Aggregation and Percolation of Nanorods in Polymer Nanocomposites, SZ Lu and A Jayaraman, ACS MACRO LETTERS, 10, 1416-1422 (2021). (DOI: 10.1021/acsmacrolett.1c00503) (abstract)
Excess entropy scaling law: A potential energy landscape view, A Saliou and P Jarry and N Jakse, PHYSICAL REVIEW E, 104, 044128 (2021). (DOI: 10.1103/PhysRevE.104.044128) (abstract)
Roles of paper composition and humidity on the adhesion between paper sheet and glass: a molecular dynamics study, H Park and SH Lee and EI Morin and AC Antony, CELLULOSE (2021). (DOI: 10.1007/s10570-021-04268-w) (abstract)
Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W, AM Goryaeva and J Deres and C Lapointe and P Grigorev and TD Swinburne and JR Kermode and L Ventelon and J Baima and MC Marinica, PHYSICAL REVIEW MATERIALS, 5, 103803 (2021). (DOI: 10.1103/PhysRevMaterials.5.103803) (abstract)
Structural properties of cationic surfactant-fatty alcohol bilayers: insights from dissipative particle dynamics, M Svoboda and SMG Jimenez and A Kowalski and M Cooke and C Mendoza and M Lisal, SOFT MATTER, 17, 9967-9984 (2021). (DOI: 10.1039/d1sm00850a) (abstract)
Molecular dynamics simulations of the structure and dynamics of aqueous NaCl solutions on extended quartz surfaces, Y Yao and Q Li and ML Lai and Q Wu and YY Mo and Q Li and B Liu and HJ Luo, JOURNAL OF APPLIED PHYSICS, 130, 154701 (2021). (DOI: 10.1063/5.0062080) (abstract)
Reduced Ionic Conductivity but Enhanced Local Ionic Conductivity in Nanochannels, K Zhou and SP Jiao and Y Chen and HS Qin and YL Liu, LANGMUIR, 37, 12577-12585 (2021). (DOI: 10.1021/acs.langmuir.1c01876) (abstract)
Relationship between Atomic Structure, Composition, and Dielectric Constant in Zr-SiO2 Glasses, SA Sheikholeslam and J Lopez-Zorrilla and H Manzano and S Pourtavakoli and A Ivanov, ACS OMEGA, 6, 28561-28568 (2021). (DOI: 10.1021/acsomega.1c02533) (abstract)
Building blocks for autonomous computing materials: Dimers, trimers, and tetramers, XF Wei and YN Zhao and Y Zhuang and R Hernandez, JOURNAL OF CHEMICAL PHYSICS, 155, 154704 (2021). (DOI: 10.1063/5.0064988) (abstract)
Properties of aqueous 1,4-dioxane solution via molecular dynamics, I Bakulin and N Kondratyuk and A Lankin and G Norman, JOURNAL OF CHEMICAL PHYSICS, 155, 154501 (2021). (DOI: 10.1063/5.0059337) (abstract)
Roughening Transition and Quasi-continuous Melting of Monolayers of Ultra-long Alkanes: Why Bulk Polymer Melting Is Strongly First-Order, RB Zhang and WS Fall and KW Hall and GA Gehring and XB Zeng and G Ungar, MACROMOLECULES, 54, 10135-10149 (2021). (DOI: 10.1021/acs.macromol.1c01377) (abstract)
Generalized Method for Charge-Transfer Equilibration in Reactive Molecular Dynamics, T Gergs and F Schmidt and T Mussenbrock and J Trieschmann, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 6691-6704 (2021). (DOI: 10.1021/acs.jctc.1c00382) (abstract)
Mechanical properties and scaling laws of polycrystalline CuZr shape memory alloy, YH Zhang and JJ Li and YQ Hu and SH Ding and FY Du and R Xia, JOURNAL OF APPLIED PHYSICS, 130, 155106 (2021). (DOI: 10.1063/5.0065441) (abstract)
Computational investigation of deformation mechanisms at the atomistic scale of metallic glass-graphene composites (MGGCs), A Agrawal and R Mirzaeifar, JOURNAL OF APPLIED PHYSICS, 130, 155105 (2021). (DOI: 10.1063/5.0062050) (abstract)
Learning Electron Densities in the Condensed Phase, AM Lewis and A Grisafi and M Ceriotti and M Rossi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 7203-7214 (2021). (DOI: 10.1021/acs.jctc.1c00576) (abstract)
Effect of vacancy concentration on the lattice thermal conductivity of CH3NH3PbI3: a molecular dynamics study, SN Hong and CJ Yu and UG Jong and SH Choe and YH Kye, RSC ADVANCES, 11, 34015-34023 (2021). (DOI: 10.1039/d1ra05393k) (abstract)
Tuning star architecture to control mechanics properties and impact resistance of polymer thin films, A Giuntoli and S Keten, CELL REPORTS PHYSICAL SCIENCE, 2, 100596 (2021). (DOI: 10.1016/j.xcrp.2021.100596) (abstract)
Role of local chemical fluctuations in the shock dynamics of medium entropy alloy CoCrNi, ZC Xie and WR Jian and SZ Xu and IJ Beyerlein and XQ Zhang and ZH Wang and XH Yao, ACTA MATERIALIA, 221, 117380 (2021). (DOI: 10.1016/j.actamat.2021.117380) (abstract)
Packing polymorphism, odd-even alternation and thermotropic phase transitions in N-,O-diacylethanolamines with varying N-acyl chains. A combined experimental and computational study, ST Reddy and D Sivaramakrishna and K Mamatha and M Sharma and MJ Swamy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 25264-25277 (2021). (DOI: 10.1039/d1cp03704h) (abstract)
Insights into the Molecular Competitive Adsorption Mechanism of CH4/CO2 in a Kerogen Matrix in the Presence of Moisture, Salinity, and Ethane, JW Li and YZ Wang and ZX Chen and SS Rahman, LANGMUIR, 37, 12732-12745 (2021). (DOI: 10.1021/acs.langmuir.1c02274) (abstract)
Current-carrying friction behavior of graphene with intervention of interfacial current, YQ Wang and JH Li and Y Peng and YH Zhao and LC Bai, ACTA PHYSICA SINICA, 70, 206802 (2021). (DOI: 10.7498/aps.70.20210892) (abstract)
Thermodynamic anomalies in silicon and the relationship to the phase diagram, D Fijan and M Wilson, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 425404 (2021). (DOI: 10.1088/1361-648X/ac16f5) (abstract)
Thermomechanical properties and frictional contact behavior of oxygen doped DLC film through molecular dynamics simulation, NMR Shah and JG Song and CD Yeo, DIAMOND AND RELATED MATERIALS, 120, 108653 (2021). (DOI: 10.1016/j.diamond.2021.108653) (abstract)
Four-dimensional chromosome reconstruction elucidates the spatiotemporal reorganization of the mammalian X chromosome, A Lappala and CY Wang and A Kriz and H Michalk and K Tan and JT Lee and KY Sanbonmatsu, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2107092118 (2021). (DOI: 10.1073/pnas.2107092118) (abstract)
Amorphous Silica Slab Models with Variable Surface Roughness and Silanol Density for Use in Simulations of Dynamics and Catalysis, PN Wimalasiri and NP Nguyen and HS Senanayake and BB Laird and WH Thompson, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 23418-23434 (2021). (DOI: 10.1021/acs.jpcc.1c06580) (abstract)
Influence of Magnesium on the Structure of Complex Multicomponent Silicates: Insights from Molecular Simulations and Neutron Scattering Experiments, N Bisbrouck and M Micoulaut and JM Delaye and M Bertani and T Charpentier and S Gin and F Angeli, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11761-11776 (2021). (DOI: 10.1021/acs.jpcb.1c06990) (abstract)
Amphiphilicity of Intricate Layered Graphene/g-C3N4 Nanosheets, A Priyadarsini and BS Mallik, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11697-11708 (2021). (DOI: 10.1021/acs.jpcb.1c05609) (abstract)
Integrin-based mechanosensing through conformational deformation, TP Driscoll and TC Bidone and SJ Ahn and AL Yu and A Groisman and GA Voth and MA Schwartz, BIOPHYSICAL JOURNAL, 120, 4349-4359 (2021). (DOI: 10.1016/j.bpj.2021.09.010) (abstract)
Mechanism and Prediction of Hydrogen Embrittlement in fcc Stainless Steels and High Entropy Alloys, X Zhou and A Tehranchi and WA Curtin, PHYSICAL REVIEW LETTERS, 127, 175501 (2021). (DOI: 10.1103/PhysRevLett.127.175501) (abstract)
Molecular dynamics of ionic polymer-metal composites, A Truszkowska and M Porfiri, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 379, 20200408 (2021). (DOI: 10.1098/rsta.2020.0408) (abstract)
Molecular dynamics lattice gas equilibrium distribution function for Lennard-Jones particles, A Pachalieva and AJ Wagner, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 379, 20200404 (2021). (DOI: 10.1098/rsta.2020.0404) (abstract)
Microscale modelling of dielectrophoresis assembly processes, A Tiribocchi and A Montessori and M Lauricella and F Bonaccorso and KA Brown and S Succi, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 379, 20200407 (2021). (DOI: 10.1098/rsta.2020.0407) (abstract)
Data-driven simulation and characterisation of gold nanoparticle melting, C Zeni and K Rossi and T Pavloudis and J Kioseoglou and S de Gironcoli and RE Palmer and F Baletto, NATURE COMMUNICATIONS, 12, 6056 (2021). (DOI: 10.1038/s41467-021-26199-7) (abstract)
Role of chemical disorder and local ordering on defect evolution in high-entropy alloys, SJ Zhao, PHYSICAL REVIEW MATERIALS, 5, 103604 (2021). (DOI: 10.1103/PhysRevMaterials.5.103604) (abstract)
Structural Aspects of the Superionic Transition in AX(2) Compounds With the Fluorite Structure, PCM Fossati and A Chartier and A Boulle, FRONTIERS IN CHEMISTRY, 9, 723507 (2021). (DOI: 10.3389/fchem.2021.723507) (abstract)
Molecular Dynamics Modeling of Kaolinite Particle Associations, E Volkova and AKN Nair and J Engelbrecht and U Schwingenschlogl and SY Sun and G Stenchikov, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 24126-24136 (2021). (DOI: 10.1021/acs.jpcc.1c06598) (abstract)
Thermal Transport in Multidimensional Silicon-Graphene Hybrid Nanostructures, W Gong and R Garg and RQ Guo and S Lee and T Cohen- Karni and S Shen, ACS APPLIED MATERIALS & INTERFACES, 13, 50206-50212 (2021). (DOI: 10.1021/acsami.1c08093) (abstract)
The influence of twin boundary on lattice thermal conductivity of thermoelectric InSb, YP Ran and ZT Lu and XL Zhang and WJ Li and B Duan and PC Zhai and GD Li, APPLIED PHYSICS LETTERS, 119, 161601 (2021). (DOI: 10.1063/5.0068007) (abstract)
Substitutional synthesis of sub-nanometer InGaN/GaN quantum wells with high indium content, IG Vasileiadis and L Lymperakis and A Adikimenakis and A Gkotinakos and V Devulapalli and CH Liebscher and M Androulidaki and R Hubner and T Karakostas and A Georgakilas and P Komninou and E Dimakis and GP Dimitrakopulos, SCIENTIFIC REPORTS, 11, 20606 (2021). (DOI: 10.1038/s41598-021-99989-0) (abstract)
Efficient prediction of elastic properties of Ti0.5Al0.5N at elevated temperature using machine learning interatomic potential, F Tasnadi and F Bock and J Tidholm and AV Shapeev and IA Abrikosov, THIN SOLID FILMS, 737, 138927 (2021). (DOI: 10.1016/j.tsf.2021.138927) (abstract)
Influence of surface stress on the mechanical response of nanoporous metals studied by an atomistically informed continuum model, AJ Klomp and A Stukowski and R Muller and K Albe and F Diewald, ACTA MATERIALIA, 221, 117373 (2021). (DOI: 10.1016/j.actamat.2021.117373) (abstract)
Experimental Evidence of Long-Lived Electric Fields of Ionic Liquid Bilayers, M Belotti and X Lyu and LK Xu and P Halat and N Darwish and DS Silvester and C Goh and EI Izgorodina and ML Coote and S Ciampi, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 17431-17440 (2021). (DOI: 10.1021/jacs.1c06385) (abstract)
Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies, M Krynski and M Rossi, NPJ COMPUTATIONAL MATERIALS, 7, 169 (2021). (DOI: 10.1038/s41524-021-00638-x) (abstract)
High-dimensional neural network potentials for magnetic systems using spin-dependent atom-centered symmetry functions, M Eckhoff and J Behler, NPJ COMPUTATIONAL MATERIALS, 7, 170 (2021). (DOI: 10.1038/s41524-021-00636-z) (abstract)
Quantifying Anionic Diffusion in 2D Halide Perovskite Lateral Heterostructures, SC Zhang and ZY Lin and EZ Shi and BP Finkenauer and Y Gao and AJ Pistone and K Ma and BM Savoie and LT Dou, ADVANCED MATERIALS, 33, 2105183 (2021). (DOI: 10.1002/adma.202105183) (abstract)
Revealing the role of hydrogen bonding interactions and supramolecular complexes in lignin dissolution by deep eutectic solvents, QW Li and Y Dong and KD Hammond and CX Wan, JOURNAL OF MOLECULAR LIQUIDS, 344, 117779 (2021). (DOI: 10.1016/j.molliq.2021.117779) (abstract)
Understanding the Effect of Heterogeneous Particle Functionalization on Graft-Matrix Wetting and Structure in Polymer Nanocomposites Containing Grafted Nanoparticles Using Multiscale Modeling and Simulation, U Kapoor and A Kulshreshtha and SC Brown and A Jayaraman, ACS APPLIED POLYMER MATERIALS, 3, 5642-5655 (2021). (DOI: 10.1021/acsapm.1c00953) (abstract)
Systematic coarse-graining of epoxy resins with machine learning- informed energy renormalization, A Giuntoli and NK Hansoge and A van Beek and ZX Meng and W Chen and S Keten, NPJ COMPUTATIONAL MATERIALS, 7, 168 (2021). (DOI: 10.1038/s41524-021-00634-1) (abstract)
Head-on Collision of Two Nanodroplets on a Solid Surface: A Molecular Dynamics Simulation Study, P Mao and S Gao and W Liu and ZC Liu, LANGMUIR, 37, 12346-12355 (2021). (DOI: 10.1021/acs.langmuir.1c01849) (abstract)
Influence of Onion-like Carbonaceous Particles on the Aggregation Process of Hydrocarbons, XQ Zhou and ZS Meng and S Picaud and M Devel and J Carrete and GKH Madsen and YL Zhou and Z Wang, ACS OMEGA, 6, 27898-27904 (2021). (DOI: 10.1021/acsomega.1c03571) (abstract)
Critical currents in conventional Josephson junctions with grain boundaries, MA Sulangi and L Bettmann and TA Weingartner and N Pokhrel and E Patrick and M Law and A Kreisel and PJ Hirschfeld, JOURNAL OF APPLIED PHYSICS, 130, 143901 (2021). (DOI: 10.1063/5.0060784) (abstract)
Interaction between dilute water vapor and dodecane thiol ligated Au nanoparticles: Hydrated structure and pair potential of mean force, MN Martinez and AG Smith and LM Nowack and BH Lin and SA Rice, JOURNAL OF CHEMICAL PHYSICS, 155, 144902 (2021). (DOI: 10.1063/5.0065718) (abstract)
Nucleation rates from small scale atomistic simulations and transition state theory, KM Bal, JOURNAL OF CHEMICAL PHYSICS, 155, 144111 (2021). (DOI: 10.1063/5.0063398) (abstract)
Microscopic interactions and emerging elasticity in model soft particulate gels, M Bantawa and WA Fontaine-Seiler and PD Olmsted and E Del Gado, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 414001 (2021). (DOI: 10.1088/1361-648X/ac14f6) (abstract)
Reproducibility of atomistic friction computer experiments: a molecular dynamics simulation study, S Stephan and M Dyga and IA Alhafez and J Lenhard and HM Urbassek and H Hasse, MOLECULAR SIMULATION, 47, 1509-1521 (2021). (DOI: 10.1080/08927022.2021.1987430) (abstract)
Effects of precipitate on the phase transformation of single-crystal NiTi alloy under thermal and mechanical loads: A molecular dynamics study, S Ataollahi and MJ Mahtabi, MATERIALS TODAY COMMUNICATIONS, 29, 102859 (2021). (DOI: 10.1016/j.mtcomm.2021.102859) (abstract)
Mechanisms of surface nanostructuring of Al2O3 and MgO by grazing incidence irradiation with swift heavy ions, M Karlusic and RA Rymzhanov and JH O'Connell and L Brockers and KT Luketic and Z Siketic and S Fazinic and P Dubcek and M Jaksic and G Provatas and N Medvedev and AE Volkov and M Schleberger, SURFACES AND INTERFACES, 27, 101508 (2021). (DOI: 10.1016/j.surfin.2021.101508) (abstract)
Domain Formation in Charged Polymer Vesicles, K Chakraborty and P Khatua and W Shinoda and SM Loverde, MACROMOLECULES, 54, 9258-9267 (2021). (DOI: 10.1021/acs.macromol.1c00762) (abstract)
Adsorption of Epoxy Oligomers on Iron Oxide Surfaces: The Importance of Surface Treatment and the Role of Entropy, CR Wand and S Gibbon and FR Siperstein, LANGMUIR, 37, 12409-12418 (2021). (DOI: 10.1021/acs.langmuir.1c02015) (abstract)
Determining Sequence-Dependent DNA Oligonucleotide Hybridization and Dehybridization Mechanisms Using Coarse-Grained Molecular Simulation, Markov State Models, and Infrared Spectroscopy, MS Jones and B Ashwood and A Tokmakoff and AL Ferguson, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 17395-17411 (2021). (DOI: 10.1021/jacs.1c05219) (abstract)
Kinetic Selectivity of SF6 during Formation and Dissociation of SF6 + N-2 Hydrates and Its Significance in Hydrate-Based Greenhouse Gas Separation, G Ko and W Go and Y Seo, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 9, 14152-14160 (2021). (DOI: 10.1021/acssuschemeng.1c04376) (abstract)
Effects of Al on crack propagation in titanium alloys and the governing toughening mechanism, H Zhang and XQ Ou and XY Zhang and HG Yan and KC Zhou and M Song, MECHANICS OF MATERIALS, 163, 104107 (2021). (DOI: 10.1016/j.mechmat.2021.104107) (abstract)
An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants, G Schmitz and O Yonder and B Schnieder and R Schmid and C Hattig, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 2264-2282 (2021). (DOI: 10.1002/jcc.26757) (abstract)
Mitigating amorphization in superhard boron carbide by microalloying- induced stacking fault formation, Q An, PHYSICAL REVIEW MATERIALS, 5, 103602 (2021). (DOI: 10.1103/PhysRevMaterials.5.103602) (abstract)
Equilibrium properties of warm dense deuterium calculated by the wave packet molecular dynamics and density functional theory method, Y Lavrinenko and PR Levashov and DV Minakov and IV Morozov and IA Valuev, PHYSICAL REVIEW E, 104, 045304 (2021). (DOI: 10.1103/PhysRevE.104.045304) (abstract)
Sliding dynamics of ring chain on a knotted polymer in rotaxane, FC Guo and K Li and JX Wu and YX Wang and LX Zhang, POLYMER, 235, 124226 (2021). (DOI: 10.1016/j.polymer.2021.124226) (abstract)
A qualitative understanding of high intensity mechanical shearing and exfoliation of graphite nanoplatelets in a three-body contact using molecular dynamic simulations, W Nishad and S Subbiah and N Swaminathan, JOURNAL OF MANUFACTURING PROCESSES, 71, 645-652 (2021). (DOI: 10.1016/j.jmapro.2021.09.051) (abstract)
Heterogeneous Dynamics of Polymer Melts Exerted by Chain Loops Anchored on the Substrate: Insights from Molecular Dynamics Simulation, K Gao and HH Zhao and YC Wang and HX Wan and ZY Zhang and ZD Chen and GY Hou and J Liu and LQ Zhang, LANGMUIR, 37, 12290-12303 (2021). (DOI: 10.1021/acs.langmuir.1c01678) (abstract)
Selective Fluoride Transport in Subnanometer TiO2 Pores, XC Zhou and M Heiranian and MQ Yang and R Epsztein and K Gong and CE White and S Hu and JH Kim and M Elimelech, ACS NANO, 15, 16828-16838 (2021). (DOI: 10.1021/acsnano.1c07210) (abstract)
Reactive Molecular Dynamics Simulation of Epoxy for the Full Cross- Linking Process, SU Patil and SP Shah and M Olaya and PP Deshpande and M Maiaru and GM Odegard, ACS APPLIED POLYMER MATERIALS, 3, 5788-5797 (2021). (DOI: 10.1021/acsapm.1c01024) (abstract)
Quasi-Isotropically Thermal Conductive, Highly Transparent, Insulating and Super-Flexible Polymer Films Achieved by Cross Linked 2D Hexagonal Boron Nitride Nanosheets, LL An and R Gu and B Zhong and JL Wang and JY Zhang and YL Yu, SMALL, 17, 2101409 (2021). (DOI: 10.1002/smll.202101409) (abstract)
Automated free-energy calculation from atomistic simulations, S Menon and Y Lysogorskiy and J Rogal and R Drautz, PHYSICAL REVIEW MATERIALS, 5, 103801 (2021). (DOI: 10.1103/PhysRevMaterials.5.103801) (abstract)
Time-resolved optical probing of the non-equilibrium supercritical state in molecular media under ns laser-plasma impact, E Mareev and N Minaev and E Epifanov and I Tsymbalov and A Sviridov and V Gordienko, OPTICS EXPRESS, 29, 33592-33601 (2021). (DOI: 10.1364/OE.441690) (abstract)
Atomistic simulation of volumetric properties of epoxy networks: effect of monomer length, KS Khare and CF Abrams, SOFT MATTER, 17, 9957-9966 (2021). (DOI: 10.1039/d1sm01128f) (abstract)
Generating Shear Flows without Moving Parts by Thermo-osmosis in Heterogeneous Nanochannels, X Wang and MC Liu and DW Jing and O Prezhdo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 10099-10105 (2021). (DOI: 10.1021/acs.jpclett.1c02795) (abstract)
Rippling Ferroic Phase Transition and Domain Switching In 2D Materials, Y Yang and HX Zong and J Sun and XD Ding, ADVANCED MATERIALS, 33, 2103469 (2021). (DOI: 10.1002/adma.202103469) (abstract)
Structural characteristics of liquid iron with various carbon contents based on atomic simulation, CH Jiang and KJ Li and JL Zhang and MM Sun and ZS Bi, JOURNAL OF MOLECULAR LIQUIDS, 342, 116957 (2021). (DOI: 10.1016/j.molliq.2021.116957) (abstract)
A particle-continuum coupling method for multiscale simulations of viscoelastic-viscoplastic amorphous glassy polymers, WY Zhao and P Steinmann and S Pfaller, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 122, 7431-7451 (2021). (DOI: 10.1002/nme.6836) (abstract)
The effect of interface angle on the thermal conductivity of Si/Ge superlattices, YG Liu and GL Ren and A Chernatynskiy and XF Zhao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 23225-23232 (2021). (DOI: 10.1039/d1cp03544d) (abstract)
Modulating the thermal conductivity of crystalline nylon by tuning hydrogen bonds through structure poling, SC Deng and DK Ma and GZ Zhang and N Yang, JOURNAL OF MATERIALS CHEMISTRY A, 9, 24472-24479 (2021). (DOI: 10.1039/d1ta05519d) (abstract)
Flow reduction of hydrocarbon liquid in silica nanochannel: Insight from many-body dissipative particle dynamics simulations, Q Rao and YD Xia and JY Li and M Deo and Z Li, JOURNAL OF MOLECULAR LIQUIDS, 344, 117673 (2021). (DOI: 10.1016/j.molliq.2021.117673) (abstract)
Ground-state energy of quasi-free positrons in non-polar fluids, E Cheng and D Cocks and RP McEachran, JOURNAL OF CHEMICAL PHYSICS, 155, 134103 (2021). (DOI: 10.1063/5.0063440) (abstract)
Comparative Study of Carbon Force Fields for the Simulation of Carbon Onions, A Aghajamali and A Karton, AUSTRALIAN JOURNAL OF CHEMISTRY, 74, 709-714 (2021). (DOI: 10.1071/CH21172) (abstract)
Molecular simulations of interfacial systems: challenges, applications and future perspectives, M Lbadaoui-Darvas and G Garberoglio and KS Karadima and MNDS Cordeiro and A Nenes and S Takahama, MOLECULAR SIMULATION (2021). (DOI: 10.1080/08927022.2021.1980215) (abstract)
Morphology of graphene flakes in Ni-graphene nanocomposites and its influence on hardness: An atomistic study, VH Vardanyan and HM Urbassek, CARBON, 185, 660-668 (2021). (DOI: 10.1016/j.carbon.2021.09.065) (abstract)
Deformation mechanism of bimodal nanotwinned Cu-Ag alloy with grain boundary affect zone segregation, F Zhang and G Li and JQ Zhou, MATERIALS TODAY COMMUNICATIONS, 29, 102856 (2021). (DOI: 10.1016/j.mtcomm.2021.102856) (abstract)
Atomistic characterization of the dispersed liquid droplet in immiscible Al-Pb alloy, XM Ma and HT Liang and WL Lu and X Zhang and ZY Yu and Y Yang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 15, 2993-3004 (2021). (DOI: 10.1016/j.jmrt.2021.09.089) (abstract)
Charge-Driven Self-Assembly of Polyelectrolyte-Grafted Nanoparticles in Solutions, RP Pothukuchi and VK Prajapat and M Radhakrishna, LANGMUIR, 37, 12007-12015 (2021). (DOI: 10.1021/acs.langmuir.1c01571) (abstract)
Influence of Ionic Interaction Strength on Glass Formation of an Ion- Containing Polymer Melt, ZY Yang and XL Xu and WS Xu, MACROMOLECULES, 54, 9587-9601 (2021). (DOI: 10.1021/acs.macromol.1c01719) (abstract)
Untangling the physics of water transport in boron nitride nanotubes, S Mistry and R Pillai and D Mattia and MK Borg, NANOSCALE, 13, 18096-18102 (2021). (DOI: 10.1039/d1nr04794a) (abstract)
Effect of graphitic anode surface functionalization on the structure and dynamics of electrolytes at the interface, S Rustam and NN Intan and J Pfaendtner, JOURNAL OF CHEMICAL PHYSICS, 155, 134702 (2021). (DOI: 10.1063/5.0066268) (abstract)
Effects of salinity and shear stress on clay deformation: A molecular dynamics study, H Dashtian and S Bakhshian, JOURNAL OF CHEMICAL PHYSICS, 155, 134304 (2021). (DOI: 10.1063/5.0062919) (abstract)
Lattice-dynamics-based descriptors for interfacial heat transfer across two-dimensional carbon-based nanostructures, SM Hatam-Lee and K Gordiz and A Rajabpour, JOURNAL OF APPLIED PHYSICS, 130, 135106 (2021). (DOI: 10.1063/5.0055708) (abstract)
High-temperature phonon transport properties of SnSe from machine- learning interatomic potential, H Liu and X Qian and H Bao and CY Zhao and XK Gu, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 405401 (2021). (DOI: 10.1088/1361-648X/ac13fd) (abstract)
Thermo-mechanical properties of different structures of BC2N, AE Senturk, MOLECULAR SIMULATION, 47, 1493-1501 (2021). (DOI: 10.1080/08927022.2021.1986221) (abstract)
Deciphering the molecular mechanism of water boiling at heterogeneous interfaces, K Karalis and D Zahn and NI Prasianakis and B Niceno and SV Churakov, SCIENTIFIC REPORTS, 11, 19858 (2021). (DOI: 10.1038/s41598-021-99229-5) (abstract)
Frank-van der Merwe growth in bilayer graphene, HZ Wang and ZP Yao and GS Jung and QC Song and M Hempel and T Palacios and G Chen and MJ Buehler and A Aspuru-Guzik and J Kong, MATTER, 4, 3339-3353 (2021). (DOI: 10.1016/j.matt.2021.08.017) (abstract)
The computational study of moisture effect on mechanical behavior of baghdadite matrix via molecular dynamics approach, WJ Bu and R Sabetvand and M Hekmatifar and SM Alizadeh and A Arefpour and D Toghraie and CH Su and HC Nguyen and A Khan, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 15, 2828-2836 (2021). (DOI: 10.1016/j.jmrt.2021.09.108) (abstract)
Stiffness of Fluid and Gel Phase Lipid Nanovesicles: Weighting the Contributions of Membrane Bending Modulus and Luminal Pressurization, A Ridolfi and L Caselli and M Baldoni and C Montis and F Mercuri and D Berti and F Valle and M Brucale, LANGMUIR, 37, 12027-12037 (2021). (DOI: 10.1021/acs.langmuir.1c01660) (abstract)
Strongly Anisotropic Thermomechanical Response to Shock Wave Loading in Oriented Samples of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-trinitrobenzene, P Zhao and MP Kroonblawd and N Mathew and T Sewell, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 22747-22765 (2021). (DOI: 10.1021/acs.jpcc.1c05139) (abstract)
Elucidating the Mechanism of Nitrogen Doping in Graphene Oxide: Structural Evolution of Dopants and the Role of Oxygen, S Bawari and MN Nair and J Mondal and TN Narayanan, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 22547-22553 (2021). (DOI: 10.1021/acs.jpcc.1c06270) (abstract)
Salt-Water System under Diamond Confinement, K Suraj and A Goswami and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 22283-22294 (2021). (DOI: 10.1021/acs.jpcc.1c06410) (abstract)
A dual polymer composite of poly(3-hexylthiophene) and poly(3,4-ethylenedioxythiophene) hybrid surface heterojunction with g-C3N4 for enhanced photocatalytic hydrogen evolution, HL Bao and XD Chen and R Yuan and C Zhang and SA Xu, RSC ADVANCES, 11, 32671-32679 (2021). (DOI: 10.1039/d1ra05527e) (abstract)
Nonlinear ion mobility at high electric field strengths in the perovskites SrTiO3 and CH3NH3PbI3, D Kemp and RA De Souza, PHYSICAL REVIEW MATERIALS, 5, 105401 (2021). (DOI: 10.1103/PhysRevMaterials.5.105401) (abstract)
Computational design of double-layer cathode coatings in all-solid- state batteries, CH Wang and K Aoyagi and T Mueller, JOURNAL OF MATERIALS CHEMISTRY A, 9, 23206-23213 (2021). (DOI: 10.1039/d1ta04987a) (abstract)
Atomistic insight into the solid-solid phase transitions in iron nanotube: A molecular dynamics study, T Ruan and BJ Wang and Y Li and C Xu, MATERIALS TODAY COMMUNICATIONS, 29, 102833 (2021). (DOI: 10.1016/j.mtcomm.2021.102833) (abstract)
Interplay of Surface and Interior Modes in Exciton-Phonon Coupling at the Nanoscale, D Jasrasaria and E Rabani, NANO LETTERS, 21, 8741-8748 (2021). (DOI: 10.1021/acs.nanolett.1c02953) (abstract)
Evolution of microstructure and tensile strength of Cansas-II SiC fibers under air oxidizing atmosphere, XH Chen and ZG Sun and X Han and XM Niu and YD Song, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 41, 7585-7600 (2021). (DOI: 10.1016/j.jeurceramsoc.2021.07.067) (abstract)
Effect of dispersed water on the paraffin crystallization and deposition of emulsified waxy crude oil via dissipative particle dynamics, QB Li and JC Cao and Y Liu and QL Cheng and C Liu, JOURNAL OF MOLECULAR LIQUIDS, 343, 117679 (2021). (DOI: 10.1016/j.molliq.2021.117679) (abstract)
Effects of shear flow on the structure and dynamics of ionic liquids in a metallic nanoconfinement, S Ntim and M Sulpizi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 24357-24364 (2021). (DOI: 10.1039/d1cp01055g) (abstract)
Modulating Water Slip Using Atomic-Scale Defects: Friction on Realistic Hexagonal Boron Nitride Surfaces, A Seal and AG Rajan, NANO LETTERS, 21, 8008-8016 (2021). (DOI: 10.1021/acs.nanolett.1c02208) (abstract)
Influence of Surface Defects on the Thermal Conductivity of Hexagonal Boron Nitride/Poly(dimethylsiloxane) Nanocomposites: A Molecular Dynamics Simulation, WF Zhang and HX Li and HY Jiang and HY Wu and YL Lu and XY Zhao and L Liu and YY Gao and LQ Zhang, LANGMUIR, 37, 12038-12048 (2021). (DOI: 10.1021/acs.langmuir.1c01697) (abstract)
Understanding Grain Boundary Electrical Resistivity in Cu: The Effect of Boundary Structure, H Bishara and S Lee and T Brink and M Ghidelli and G Dehm, ACS NANO, 15, 16607-16615 (2021). (DOI: 10.1021/acsnano.1c06367) (abstract)
Modification mechanism of collaborative ions implanted into 4H-SiC by atomic simulation and experiment, Q Kang and XD Fang and C Wu and H Sun and B Tian and LB Zhao and SL Wang and ZD Jiang and N Zhu and R Maeda and MJ Zhang and YJ Lv, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 212, 106832 (2021). (DOI: 10.1016/j.ijmecsci.2021.106832) (abstract)
The mobility of small, over-pressurized helium bubbles in tungsten at 2000 K, ZJ Bergstrom and D Perez and E Martinez, JOURNAL OF NUCLEAR MATERIALS, 557, 153306 (2021). (DOI: 10.1016/j.jnucmat.2021.153306) (abstract)
Chain conformations and phase separation in polymer solutions with varying solvent quality, YS Huang and SF Cheng, JOURNAL OF POLYMER SCIENCE, 59, 2819-2831 (2021). (DOI: 10.1002/pol.20210526) (abstract)
Extension of PC-SAFT equation of state to include mineral surface effect in fluid properties using molecular dynamic simulation, SA Goltapeh and S Abdolahi and R Miri and H Hellevang, SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS, 48, 101624 (2021). (DOI: 10.1016/j.seta.2021.101624) (abstract)
Strain engineering 2D MoS2 with thin film stress capping layers, T Pena and SA Chowdhury and A Azizimanesh and A Sewaket and H Askari and SM Wu, 2D MATERIALS, 8, 045001 (2021). (DOI: 10.1088/2053-1583/ac08f2) (abstract)
Flat band properties of twisted transition metal dichalcogenide homo- and heterobilayers of MoS2, MoSe2, WS2 and WSe2, V Vitale and K Atalar and AA Mostofi and J Lischner, 2D MATERIALS, 8, 045010 (2021). (DOI: 10.1088/2053-1583/ac15d9) (abstract)
GPU acceleration of DEMO particle exhaust simulations, S Varoutis and C Tantos and C Day, PLASMA PHYSICS AND CONTROLLED FUSION, 63, 104001 (2021). (DOI: 10.1088/1361-6587/ac172b) (abstract)
Molecular Dynamics Simulations of Shock Propagation and Spallation in Amorphous Polymers, MAN Dewapriya and RE Miller, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 88, 101005 (2021). (DOI: 10.1115/1.4051238) (abstract)
Experimental and Molecular Dynamics Simulation-Based Investigations on Hydrogen Embrittlement Behavior of Chromium Electroplated 4340 Steel, O Dogan and MF Kapci and V Esat and B Bal, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 143, 041010 (2021). (DOI: 10.1115/1.4051400) (abstract)
Characterization of structure evolution of Ti-O clusters in molten iron, L He and HG Li and MH Liang and W Zhang and K Han and QJ Zhai, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 075006 (2021). (DOI: 10.1088/1361-651X/ac1f86) (abstract)
Molecular dynamics study on water evaporation/condensation parameters, G Skarbalius and A Dziugys and E Misiulis and R Navakas, MICROFLUIDICS AND NANOFLUIDICS, 25, 81 (2021). (DOI: 10.1007/s10404-021-02482-3) (abstract)
Investigation of structural evolution in the Cu-Zr metallic glass at cryogenic temperatures by using molecular dynamics simulations, AA Deshmukh and JG Bhatt and PM Gade and S Pal, JOURNAL OF MOLECULAR MODELING, 27, 286 (2021). (DOI: 10.1007/s00894-021-04886-y) (abstract)
Impact of crystalline-amorphous interface on shock response of metallic glass Al90Sm10/crystalline Al nanolaminates, S Mishra and KV Reddy and S Pal, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 774 (2021). (DOI: 10.1007/s00339-021-04929-4) (abstract)
RNA polymerase II is required for spatial chromatin reorganization following exit from mitosis, S Zhang and N Ubelmesser and N Josipovic and G Forte and JA Slotman and M Chiang and H Gothe and EG Gusmao and C Becker and J Altmuller and AB Houtsmuller and V Roukos and KS Wendt and D Marenduzzo and A Papantonis, SCIENCE ADVANCES, 7, eabg8205 (2021). (DOI: 10.1126/sciadv.abg8205) (abstract)
Pressure-tailored lithium deposition and dissolution in lithium metal batteries, CC Fang and BY Lu and G Pawar and MH Zhang and DY Cheng and SR Chen and M Ceja and JM Doux and H Musrock and M Cai and B Liaw and YS Meng, NATURE ENERGY, 6, 987-994 (2021). (DOI: 10.1038/s41560-021-00917-3) (abstract)
Complex small-world regulatory networks emerge from the 3D organisation of the human genome, CA Brackley and N Gilbert and D Michieletto and A Papantonis and MCF Pereira and PR Cook and D Marenduzzo, NATURE COMMUNICATIONS, 12, 5756 (2021). (DOI: 10.1038/s41467-021-25875-y) (abstract)
Highest resolution chemical imaging based on secondary ion mass spectrometry performed on the helium ion microscope, JN Audinot and P Philipp and O De Castro and A Biesemeier and QH Hoang and T Wirtz, REPORTS ON PROGRESS IN PHYSICS, 84, 105901 (2021). (DOI: 10.1088/1361-6633/ac1e32) (abstract)
Performance prediction of nanoscale thermal cloak by molecular dynamics, J Zhang and HC Zhang and HM Wang and CZ Xu and Q Wang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 790 (2021). (DOI: 10.1007/s00339-021-04942-7) (abstract)
Compressive properties and behavior of copper nanowires wrapped by carbon nanotube, B Fu and ZH Zhang and LR Li and XM Qin and X Ye, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 787 (2021). (DOI: 10.1007/s00339-021-04935-6) (abstract)
Electronic energy loss assessment in theoretical modeling of primary radiation damage in tungsten, F Cheng and QR Zheng and YG Li and CG Zhang and Z Zeng, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 32, 2150134 (2021). (DOI: 10.1142/S0129183121501345) (abstract)
Anomalous interfacial dynamics of single proton charges in binary aqueous solutions, J Comtet and A Rayabharam and E Glushkov and M Zhang and A Avsar and K Watanabe and T Taniguchi and NR Aluru and A Radenovic, SCIENCE ADVANCES, 7, eabg8568 (2021). (DOI: 10.1126/sciadv.abg8568) (abstract)
Computing grain boundary diagrams of thermodynamic and mechanical properties, CZ Hu and YW Li and ZY Yu and J Luo, NPJ COMPUTATIONAL MATERIALS, 7, 159 (2021). (DOI: 10.1038/s41524-021-00625-2) (abstract)
Imaging the short-lived hydroxyl-hydronium pair in ionized liquid water, MF Lin and N Singh and S Liang and M Mo and JPF Nunes and K Ledbetter and J Yang and M Kozina and S Weathersby and X Shen and AA Cordones and TJA Wolf and CD Pemmaraju and M Ihme and XJ Wang, SCIENCE, 374, 92-+ (2021). (DOI: 10.1126/science.abg3091) (abstract)
Structure and shock properties of amorphous silica predicted by a metal-organic framework force field, H Wang and JL Zhao and B Wang and HJ Qi and JD Shao, OPTICAL MATERIALS EXPRESS, 11, 3433-3444 (2021). (DOI: 10.1364/OME.434145) (abstract)
A new approach to thermal responsivity and hydrodynamics of poly(N-isopropylacrylamide) in aqueous solution: all-atom and mesoscopic simulations, S Rasouli and MR Moghbeli and SM Hashemianzadeh, MATERIALS RESEARCH EXPRESS, 8, 105301 (2021). (DOI: 10.1088/2053-1591/ac29f8) (abstract)
Molecular dynamics study of phase transformations in NiTi shape memory alloy embedded with precipitates, JY Chen and DH Huo and HK Yeddu, MATERIALS RESEARCH EXPRESS, 8, 106508 (2021). (DOI: 10.1088/2053-1591/ac2b57) (abstract)
Challenges in modelling diffusiophoretic transport, S Ramirez- Hinestrosa and D Frenkel, EUROPEAN PHYSICAL JOURNAL B, 94, 199 (2021). (DOI: 10.1140/epjb/s10051-021-00209-5) (abstract)
Non-equilibrium evaporation: 1D benchmark problem for single gas, IA Graur and EY Gatapova and M Wolf and MA Batueva, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 181, 121997 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121997) (abstract)
Anomalous Impact of Surface Wettability on Leidenfrost Effect at Nanoscale, Y Wang and XX Yu and X Wan and N Yang and CC Deng, CHINESE PHYSICS LETTERS, 38, 094401 (2021). (DOI: 10.1088/0256-307X/38/9/094401) (abstract)
Semi-Rigid (Aminomethyl) Piperidine-Based Pentadentate Ligands for Mn(II) Complexation, J Martinelli and E Callegari and Z Baranyai and A Fraccarollo and M Cossi and L Tei, MOLECULES, 26, 5993 (2021). (DOI: 10.3390/molecules26195993) (abstract)
Spallation Characteristics of Single Crystal Aluminum with Copper Nanoparticles Based on Atomistic Simulations, DD Jiang and PY Chen and P Wang and AM He, NANOMATERIALS, 11, 2603 (2021). (DOI: 10.3390/nano11102603) (abstract)
Mechanical Properties and Deformation Mechanisms of Graphene Foams with Bi-Modal Sheet Thickness by Coarse-Grained Molecular Dynamics Simulations, SG Liu and MD Lyu and C Wang, MATERIALS, 14, 5622 (2021). (DOI: 10.3390/ma14195622) (abstract)
MD simulation of two-temperature model in ion irradiation of 3C-SiC: Effects of electronic and nuclear stopping coupling, ion energy and crystal orientation, JT Wu and ZW Xu and JL Zhao and M Rommel and K Nordlund and F Ren and FZ Fang, JOURNAL OF NUCLEAR MATERIALS, 557, 153313 (2021). (DOI: 10.1016/j.jnucmat.2021.153313) (abstract)
Grand Canonical Monte Carlo Simulations to Determine the Optimal Interlayer Distance of a Graphene Slit-Shaped Pore for Adsorption of Methane, Hydrogen and their Equimolar Mixture, J Vekeman and D Bahamon and IG Cuesta and N Faginas-Lago and J Sanchez-Marin and AS de Meras and LF Vega, NANOMATERIALS, 11, 2534 (2021). (DOI: 10.3390/nano11102534) (abstract)
Strain hardening in molecular crystal cyclotetramethylene- tetranitramine (beta-HMX): a theoretical evaluation, M Khan and CR Picu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 075010 (2021). (DOI: 10.1088/1361-651X/ac22ed) (abstract)
Drug delivery by SiC nanotubes as nanocarriers for anti-cancer drugs: investigation of drug encapsulation and system stability using molecular dynamics simulation, A Faizi and Z Kalantar and SM Hashemianzadeh, MATERIALS RESEARCH EXPRESS, 8, 105012 (2021). (DOI: 10.1088/2053-1591/ac3107) (abstract)
Construction of an n-Body Potential for Revealing the Atomic Mechanism for Direct Alloying of Immiscible Tungsten and Copper, T Zeng and F Li and Y Huang, MATERIALS, 14, 5988 (2021). (DOI: 10.3390/ma14205988) (abstract)
Initial Stage Carbonization of gamma-Fe(100) Surface in C2H2 under High Temperature: A Molecular Dynamic Simulation, Y Sun and L Wang and H Wang and ZQ He and LH Yang and XF Chen, MATERIALS, 14, 5957 (2021). (DOI: 10.3390/ma14205957) (abstract)
Studies on Aggregated Nanoparticles Steering during Deep Brain Membrane Crossing, AK Hoshiar and SD Javan and TA Le and MRH Yazdi and J Yoon, NANOMATERIALS, 11, 2754 (2021). (DOI: 10.3390/nano11102754) (abstract)
Hydrophobicity and Charge Distribution Effects in the Formation of Bioorganoclays, P Grancic and DN Tunega, MINERALS, 11, 1102 (2021). (DOI: 10.3390/min11101102) (abstract)
Structural and Dynamical Behaviour of Colloids with Competing Interactions Confined in Slit Pores, H Serna and WT Gozdz and EG Noya, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 11050 (2021). (DOI: 10.3390/ijms222011050) (abstract)
Molecular Dynamics Study on Water Flow Behaviour inside Planar Nanochannel Using Different Temperature Control Strategies, G Skarbalius and A Dziugys and E Misiulis and R Navakas and P Vilkinis and J Sereika and N Pedisius, ENERGIES, 14, 6843 (2021). (DOI: 10.3390/en14206843) (abstract)
Critical Thickness of Free-Standing Nanothin Films Made of Melted Polyethylene Chains via Molecular Dynamics, JA Gonzalez-Mijangos and E Lima and R Guerra-Gonzalez and FI Ramirez-Zavaleta and JL Rivera, POLYMERS, 13, 3515 (2021). (DOI: 10.3390/polym13203515) (abstract)
Effect of Excess Atomic Volume on Crack Evolution in a Deformed Iron Single Crystal, DS Kryzhevich and AV Korchuganov and KP Zolnikov, MATERIALS, 14, 6124 (2021). (DOI: 10.3390/ma14206124) (abstract)
Insights into Nanomechanical Behavior and Molecular Mechanisms in Bombyx Mori Silk Fibroin in Saline Environment Using Molecular Dynamics Analysis, M Patel and DK Dubey and SP Singh, MACROMOLECULAR RESEARCH, 29, 694-712 (2021). (DOI: 10.1007/s13233-021-9084-6) (abstract)
Atomic Insights into Fracture Characteristics of Twisted Tri-Layer Graphene, H Shoaib and Q Peng and AQ Alsayoud, CRYSTALS, 11, 1202 (2021). (DOI: 10.3390/cryst11101202) (abstract)
Mechanism of Spontaneous Surface Modifications on Polycrystalline Cu Due to Electric Fields, K Kuppart and S Vigonski and A Aabloo and Y Wang and F Djurabekova and A Kyritsakis and V Zadin, MICROMACHINES, 12, 1178 (2021). (DOI: 10.3390/mi12101178) (abstract)
Molecular Dynamics Simulation of Homogeneous Nucleation and Growth of Supercooled Al Liquid, T Zhou and ZP Bao, NANO, 16, 2150132 (2021). (DOI: 10.1142/S1793292021501320) (abstract)
Soft-Landing Dynamic Analysis of a Manned Lunar Lander Em-Ploying Energy Absorption Materials of Carbon Nanotube Buckypaper, Q Yuan and H Chen and H Nie and G Zheng and C Wang and LK Hao, MATERIALS, 14, 6202 (2021). (DOI: 10.3390/ma14206202) (abstract)
United-Atom Molecular Dynamics Study of the Mechanical and Thermomechanical Properties of an Industrial Epoxy, R Maicas and I Yungerman and YB Weber and S Srebnik, POLYMERS, 13, 3443 (2021). (DOI: 10.3390/polym13193443) (abstract)
On the Identification of Distorted Solid-Like Clusters, BA Klumov, JETP LETTERS, 114, 406-411 (2021). (DOI: 10.1134/S0021364021190085) (abstract)
Atomistic calculations of thermal conductivity in films made from graphene sheets for electron emitter applications, SN Sami and R Islam and RP Joshi, AIP ADVANCES, 11, 105310 (2021). (DOI: 10.1063/5.0062044) (abstract)
Social distancing slows down steady dynamics in pedestrian flows, KB Kramer and GJ Wang, PHYSICS OF FLUIDS, 33, 103318 (2021). (DOI: 10.1063/5.0062331) (abstract)
Molecular dynamics investigation of structure evolution and thermodynamics of Ni-Fe nanoparticles during inert gas condensation, B Li and L Pan and CA Liu and X Zhang, JOURNAL OF MOLECULAR MODELING, 27, 288 (2021). (DOI: 10.1007/s00894-021-04908-9) (abstract)
Quantifying the impact of vibrational nonequilibrium in plasma catalysis: insights from a molecular dynamics model of dissociative chemisorption, KM Bal and EC Neyts, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 394004 (2021). (DOI: 10.1088/1361-6463/ac113a) (abstract)
Extremely anisotropic van der Waals thermal conductors, SE Kim and F Mujid and A Rai and F Eriksson and J Suh and P Poddar and A Ray and C Park and E Fransson and Y Zhong and DA Muller and P Erhart and DG Cahill and J Park, NATURE, 597, 660-+ (2021). (DOI: 10.1038/s41586-021-03867-8) (abstract)
Practical atomistic models of carbon fiber surfaces with tuneable topology and topography, F Vukovic and TR Walsh, COMPOSITES SCIENCE AND TECHNOLOGY, 216, 109049 (2021). (DOI: 10.1016/j.compscitech.2021.109049) (abstract)
Origins of the change in mechanical strength of silicon/gold nanocomposites during irradiation, EY Chen and CP Hopper and RR Santhapuram and R Dingreville and AK Nair, SCIENTIFIC REPORTS, 11, 19526 (2021). (DOI: 10.1038/s41598-021-98652-y) (abstract)
Molecular dynamics simulation of waxy deposition in crude oil system, K Wang and B Peng and RN Zhao and HM Xu and F Yan, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 35, 2150246 (2021). (DOI: 10.1142/S0217979221502465) (abstract)
Dissolution at a Ductile Crack Tip, WJ Gu and DH Warner, PHYSICAL REVIEW LETTERS, 127, 146001 (2021). (DOI: 10.1103/PhysRevLett.127.146001) (abstract)
Size-sieving separation of hard-sphere gases at low concentrations through cylindrically porous membranes, Y Yu and K Zhang, SOFT MATTER, 17, 10025-10031 (2021). (DOI: 10.1039/d1sm01158h) (abstract)
Exploring tensile piezoelectricity and bending flexoelectricity of diamane monolayers by machine learning, B Javvaji and B Mortazavi and XY Zhuang and T Rabczuk, CARBON, 185, 558-567 (2021). (DOI: 10.1016/j.carbon.2021.09.007) (abstract)
Ozark Graphene Nanopore for Efficient Water Desalination, ZL Cao and G Markey and AB Farimani, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11256-11263 (2021). (DOI: 10.1021/acs.jpcb.1c06327) (abstract)
Computationally Guided Design of Large-Diameter Carbon Nanotube Bundles for High-Strength Materials, H Xu and G Drozdov and JG Park and BD Jensen and KE Wise and ZY Liang and GM Odegard and EJ Siochi and T Dumitrica, ACS APPLIED NANO MATERIALS, 4, 11115-11125 (2021). (DOI: 10.1021/acsanm.1c02582) (abstract)
Hydration inhibition mechanism of gypsum on tricalcium aluminate from ReaxFF molecular dynamics simulation and quantum chemical calculation, J Zhu and DJ Shen and W Wu and BS Jin and SX Wu, MOLECULAR SIMULATION, 47, 1465-1476 (2021). (DOI: 10.1080/08927022.2021.1984463) (abstract)
Defects in conformal crystals: Discrete versus continuous disclination models, QY Meng and GM Grason, PHYSICAL REVIEW E, 104, 034614 (2021). (DOI: 10.1103/PhysRevE.104.034614) (abstract)
On the role of ion potential energy in low energy HiPIMS deposition: An atomistic simulation, M Kateb and JT Gudmundsson and P Brault and A Manolescu and S Ingvarsson, SURFACE & COATINGS TECHNOLOGY, 426, 127726 (2021). (DOI: 10.1016/j.surfcoat.2021.127726) (abstract)
Applicability of interface spring and interphase models in micromechanics for predicting effective stiffness of polymer-matrix nanocomposite, S Lee and JY Jung and S Ryu, EXTREME MECHANICS LETTERS, 49, 101489 (2021). (DOI: 10.1016/j.eml.2021.101489) (abstract)
Nanostructuring enforced sandwich-tubular CNT-Cu interconnects, PJ Wang and Q Cao and YC Lan and HX Zhu and S Liu and Q Peng, COMPOSITE STRUCTURES, 278, 114705 (2021). (DOI: 10.1016/j.compstruct.2021.114705) (abstract)
Molecular dynamic simulation of polyhedral oligomeric silsesquioxane porphyrin molecules: Self-assembly and influence on morphology, P Loman-Cortes and DJ Jacobs and JL Vivero-Escoto, MATERIALS TODAY COMMUNICATIONS, 29, 102815 (2021). (DOI: 10.1016/j.mtcomm.2021.102815) (abstract)
Data-driven magneto-elastic predictions with scalable classical spin- lattice dynamics, S Nikolov and MA Wood and A Cangi and JB Maillet and MC Marinica and AP Thompson and MP Desjarlais and J Tranchida, NPJ COMPUTATIONAL MATERIALS, 7, 153 (2021). (DOI: 10.1038/s41524-021-00617-2) (abstract)
Exploiting the quantum mechanically derived force field for functional materials simulations, A Odinokov and A Yakubovich and WJ Son and Y Jung and H Choi, NPJ COMPUTATIONAL MATERIALS, 7, 155 (2021). (DOI: 10.1038/s41524-021-00628-z) (abstract)
Excess free volume and structural properties of inert gas condensation synthesized nanoparticles based CuZr nanoglasses, KF Zheng and SY Yuan and H Hahn and PS Branicio, SCIENTIFIC REPORTS, 11, 19246 (2021). (DOI: 10.1038/s41598-021-98494-8) (abstract)
Superlubric polycrystalline graphene interfaces, X Gao and WG Ouyang and M Urbakh and O Hod, NATURE COMMUNICATIONS, 12, 5694 (2021). (DOI: 10.1038/s41467-021-25750-w) (abstract)
On incipient plasticity in the vicinity of grain boundaries in aluminum bicrystals: Experimental and simulation nanoindentation study, LA Barrales-Mora and Y Tokuda and DA Molodov and S Tsurekawa, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 828, 142100 (2021). (DOI: 10.1016/j.msea.2021.142100) (abstract)
Effect of an external electric field on the diffusion of oxygen ions in zirconium dioxide doped with yttrium oxide. Molecular dynamics study, AV Rozhkov and SK Ignatov and EV Suleimanov, SOLID STATE IONICS, 371, 115758 (2021). (DOI: 10.1016/j.ssi.2021.115758) (abstract)
Orientation independent heat transport characteristics of diamond/copper interface with ion beam bombardment, KM Yang and ZY Zhang and HH Zhao and BH Yang and BA Zhong and NQ Chen and J Song and C Chen and DW Tang and J Zhu and Y Liu and TX Fan, ACTA MATERIALIA, 220, 117283 (2021). (DOI: 10.1016/j.actamat.2021.117283) (abstract)
Pressure Effects on the Relaxation of an Excited Ethane Molecule in High-Pressure Bath Gases, ZR Hren and CR Lazarock and TA Vincent and LA Rivera-Rivera and AF Wagner, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 8680-8690 (2021). (DOI: 10.1021/acs.jpca.1c05838) (abstract)
Effects of chain length on Rouse modes and non-Gaussianity in linear and ring polymer melts, S Goto and K Kim and N Matubayasi, JOURNAL OF CHEMICAL PHYSICS, 155, 124901 (2021). (DOI: 10.1063/5.0061281) (abstract)
Molecular dynamics simulations of inelastic x-ray scattering from shocked copper, O Karnbach and PG Heighway and D McGonegle and RE Rudd and G Gregori and JS Wark, JOURNAL OF APPLIED PHYSICS, 130, 125901 (2021). (DOI: 10.1063/5.0057044) (abstract)
Uniquely anisotropic mechanical and thermal responses of hybrid organic-inorganic perovskites under uniaxial strain, MA Rahman and A Giri, JOURNAL OF CHEMICAL PHYSICS, 155, 124703 (2021). (DOI: 10.1063/5.0065207) (abstract)
The microscopic mechanism of bulk melting of ice, C Moritz and PL Geissler and C Dellago, JOURNAL OF CHEMICAL PHYSICS, 155, 124501 (2021). (DOI: 10.1063/5.0064380) (abstract)
Molecular dynamics simulation of the behavior of typical radiation defects under stress gradient field in tungsten, JZ Fang and LX Liu and N Gao and WY Hu and HQ Deng, JOURNAL OF APPLIED PHYSICS, 130, 125103 (2021). (DOI: 10.1063/5.0059748) (abstract)
Salt dependent phase behavior of intrinsically disordered proteins from a coarse-grained model with explicit water and ions, A Garaizar and JR Espinosa, JOURNAL OF CHEMICAL PHYSICS, 155, 125103 (2021). (DOI: 10.1063/5.0062687) (abstract)
Cavity-mediated cooperative shear transformation in metallic glasses, BB Fan and Y Huang and MZ Li, JOURNAL OF APPLIED PHYSICS, 130, 125104 (2021). (DOI: 10.1063/5.0060278) (abstract)
Atomistic simulation of nanoindentation response of dual-phase nanocrystalline CoCrFeMnNi high-entropy alloy, YH Qiu and YM Qi and HY Zheng and TW He and ML Feng, JOURNAL OF APPLIED PHYSICS, 130, 125102 (2021). (DOI: 10.1063/5.0057591) (abstract)
From regular arrays of liquid metal nano-islands to single crystalline biatomic-layer gallium film: Molecular dynamics and first principle study, X Zhang and HJ Zhang and ZW Zong and Z Li and XM Chen, JOURNAL OF APPLIED PHYSICS, 130, 124304 (2021). (DOI: 10.1063/5.0063858) (abstract)
Dual adaptive sampling and machine learning interatomic potentials for modeling materials with chemical bond hierarchy, HL Yang and YF Zhu and ET Dong and YB Wu and J Yang and WQ Zhang, PHYSICAL REVIEW B, 104, 094310 (2021). (DOI: 10.1103/PhysRevB.104.094310) (abstract)
High-temperature oxidation of carbon fiber and char by molecular dynamics simulation, LY Shi and M Sessim and MR Tonks and SR Phillpot, CARBON, 185, 449-463 (2021). (DOI: 10.1016/j.carbon.2021.09.038) (abstract)
Molecular simulation of Rayleigh-Brillouin scattering in binary gas mixtures and extraction of the rotational relaxation numbers, QH Ma and CX Yang and D Bruno and J Zhang, PHYSICAL REVIEW E, 104, 035109 (2021). (DOI: 10.1103/PhysRevE.104.035109) (abstract)
Anomalous thermophysical properties and electride transition in fcc potassium, L Zhao and HX Zong and XD Ding and J Sun and GJ Ackland, PHYSICAL REVIEW B, 104, 104107 (2021). (DOI: 10.1103/PhysRevB.104.104107) (abstract)
Does the Structural Water within Gypsum Remain Crystalline at the Aqueous Interface?, H Songen and A Silvestri and T Roshni and S Klassen and R Bechstein and P Raiteri and JD Gale and A Kuhnle, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 21670-21677 (2021). (DOI: 10.1021/acs.jpcc.1c06213) (abstract)
Friction and Adhesion Govern Yielding of Disordered Nanoparticle Packings: A Multiscale Adhesive Discrete Element Method Study, XH Liu and JA Lefever and D Lee and J Zhang and RW Carpick and J Li, NANO LETTERS, 21, 7989-7997 (2021). (DOI: 10.1021/acs.nanolett.1c01952) (abstract)
Molecular Dynamics Simulations of Nanolubricant Films of Alkali Glasses under Sliding Asperity Contacts, TD Ta and AK Tieu and BH Tran, ACS APPLIED NANO MATERIALS, 4, 11210-11220 (2021). (DOI: 10.1021/acsanm.1c02738) (abstract)
Atomically Thin Bilayer Janus Membranes for Cryo-electron Microscopy, LM Zheng and N Liu and Y Liu and N Li and JC Zhang and CZ Wang and WQ Zhu and YA Chen and DC Ying and J Xu and Z Yang and XY Gao and JL Tang and XG Wang and ZB Liang and RQ Zou and YZ Li and P Gao and XD Wei and HW Wang and HL Peng, ACS NANO, 15, 16562-16571 (2021). (DOI: 10.1021/acsnano.1c06233) (abstract)
Molecular dynamics study of the influence of microstructure on reaction front propagation in Al-Ni multilayers, F Schwarz and R Spolenak, APPLIED PHYSICS LETTERS, 119, 133901 (2021). (DOI: 10.1063/5.0060922) (abstract)
Retraction kinetics of impacting nanodroplets on hydrophobic surfaces: A molecular dynamics simulation study, SH Lv and Z Yang and YY Duan, JOURNAL OF MOLECULAR LIQUIDS, 341, 116936 (2021). (DOI: 10.1016/j.molliq.2021.116936) (abstract)
Molecular insight into the oil displacement mechanism of gas flooding in deep oil reservoir, CM Xiong and SJ Li and B Ding and XF Geng and J Zhang and YG Yan, CHEMICAL PHYSICS LETTERS, 783, 139044 (2021). (DOI: 10.1016/j.cplett.2021.139044) (abstract)
Graphene Origami-Enabled Auxetic Metallic Metamaterials: An Atomistic Insight, SY Zhao and YY Zhang and YH Zhang and J Yang and S Kitipornchai, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 212, 106814 (2021). (DOI: 10.1016/j.ijmecsci.2021.106814) (abstract)
Phonon thermal transport in diamond and lonsdaleite: A comparative study of empirical potentials, LP Shi and XL Ma and YS Zhong and MW Li and WL Yin and L Yang and XD He, DIAMOND AND RELATED MATERIALS, 120, 108618 (2021). (DOI: 10.1016/j.diamond.2021.108618) (abstract)
Dissipative particle dynamics simulations of H-shaped diblock copolymer self-assembly in solvent, AL Harmat and SJ Nikkhah and M Sammalkorpi, POLYMER, 233, 124198 (2021). (DOI: 10.1016/j.polymer.2021.124198) (abstract)
Reaction Dynamics Study of Hypergolic Bipropellants: Azide Amine and Dinitrogen Tetroxide, JS Zhao and ZY Huang and GF Jin and MN Gao and HX Zhu, PROPELLANTS EXPLOSIVES PYROTECHNICS, 46, 1679-1686 (2021). (DOI: 10.1002/prep.202100168) (abstract)
Mechanical ductile detwinning in CH3NH3PbI3 perovskite, L Yang and JJ Liu and YW Lin and K Xu and XZ Cao and ZS Zhang and JY Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 21863-21873 (2021). (DOI: 10.1039/d1cp02109e) (abstract)
Insights into the high-sulphur aging of sintered silver nanoparticles: An experimental and ReaxFF study, D Hu and TJ Gu and Z Cui and S Vollebregt and XJ Fan and GQ Zhang and JJ Fan, CORROSION SCIENCE, 192, 109846 (2021). (DOI: 10.1016/j.corsci.2021.109846) (abstract)
Effects of moisture, salinity and ethane on the competitive adsorption mechanisms of CH4/CO2 with applications to coalbed reservoirs: A molecular simulation study, JW Li and YZ Wang and ZX Chen and SS Rahman, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 95, 104151 (2021). (DOI: 10.1016/j.jngse.2021.104151) (abstract)
Micromechanical model of nanoparticle compaction and shock waves in metal powders, AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 147, 103102 (2021). (DOI: 10.1016/j.ijplas.2021.103102) (abstract)
Mechanical properties and pore size distribution in athermal porous glasses, S Niyogi and B Sen Gupta, SOFT MATTER, 17, 9716-9724 (2021). (DOI: 10.1039/d1sm01223a) (abstract)
Rational Tuning of Ultramicropore Dimensions in MOF-74 for Size- Selective Separation of Light Hydrocarbons, BL Suh and T Hyun and DY Koh and J Kim, CHEMISTRY OF MATERIALS, 33, 7686-7692 (2021). (DOI: 10.1021/acs.chemmater.1c01657) (abstract)
Impact of metal/ceramic interactions on interfacial shear strength: Study of Cr/TiN using a new modified embedded-atom potential, N Dhariwal and AM Miraz and WJ Meng and BR Ramachandran and CD Wick, MATERIALS & DESIGN, 210, 110120 (2021). (DOI: 10.1016/j.matdes.2021.110120) (abstract)
Impact of Nanoscale Morphology on Charge Carrier Delocalization and Mobility in an Organic Semiconductor, M Ellis and H Yang and S Giannini and OG Ziogos and J Blumberger, ADVANCED MATERIALS, 33, 2104852 (2021). (DOI: 10.1002/adma.202104852) (abstract)
Ultrahigh thermal conductivity in three-dimensional covalent organic frameworks, H Ma and Z Aamer and ZT Tian, MATERIALS TODAY PHYSICS, 21, 100536 (2021). (DOI: 10.1016/j.mtphys.2021.100536) (abstract)
Highly Intrinsic Thermally Conductive Electrospinning Film with Intermolecular Interaction, HT Zheng and GJ Xu and K Wu and L Feng and RG Zhang and YL Bao and H Wang and KX Wang and ZC Qu and J Shi, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 21580-21587 (2021). (DOI: 10.1021/acs.jpcc.1c04919) (abstract)
The influences of electric field intensity and driving force on the slip behaviour of water flow in a nanochannel, QW Liu and DZ Wang and M Yu and B Cong and XP Yu, PLOS ONE, 16, e0257589 (2021). (DOI: 10.1371/journal.pone.0257589) (abstract)
Durotaxis of Passive Nanoparticles on Elastic Membranes, I Palaia and A Paraschiv and VE Debets and C Storm and A Saric, ACS NANO, 15, 15794-15802 (2021). (DOI: 10.1021/acsnano.1c02777) (abstract)
Prediction of the Interfacial Properties of High-Performance Polymers and Flattened CNT-Reinforced Composites Using Molecular Dynamics, PP Deshpande and MS Radue and P Gaikwad and S Bamane and SU Patil and WA Pisani and GM Odegard, LANGMUIR, 37, 11526-11534 (2021). (DOI: 10.1021/acs.langmuir.1c01800) (abstract)
Methylammonium Triiodide for Defect Engineering of High-Efficiency Perovskite Solar Cells, EA Alharbi and A Krishna and TP Baumeler and M Dankl and GC Fish and F Eickemeyer and O Ouellette and P Ahlawat and V Skorjanc and E John and BW Yang and L Pfeifer and CE Avalos and LF Pan and M Mensi and PA Schouwink and JE Moser and A Hagfeldt and U Rothlisberger and SM Zakeeruddin and M Gratzel, ACS ENERGY LETTERS, 6, 3650-3660 (2021). (DOI: 10.1021/acsenergylett.1c01754) (abstract)
Understanding liquid-liquid equilibria in binary mixtures of hydrocarbons with a thermally robust perarylphosphonium-based ionic liquid, SRP Bandlamudi and JL McGehee and AD Mando and M Soltani and CH Turner and JH Davis and KN West and BD Rabideau, RSC ADVANCES, 11, 31328-31338 (2021). (DOI: 10.1039/d1ra06268a) (abstract)
Nanoscale Topological Morphology Transition and Controllable Thermal Conductivity of Wrinkled Hexagonal Boron Nitride: Implications for Thermal Manipulation and Management, R Qiu and XX Yu and D Wang and S Zhang and DD Kang and JY Dai, ACS APPLIED NANO MATERIALS, 4, 10665-10673 (2021). (DOI: 10.1021/acsanm.1c02101) (abstract)
Thermoelectric Performance Enhanced by Destructive Quantum Interference in Nanoporous Carbon Nanotube Based Junctions, J Wang and D Wu and L Huang and XH Cao and ZK Ding and YJ Zeng and NN Luo and LM Tang and KQ Chen, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 15, 2100400 (2021). (DOI: 10.1002/pssr.202100400) (abstract)
Breakdown of the Stokes-Einstein relation in supercooled liquids: A cage-jump perspective, R Pastore and T Kikutsuji and F Rusciano and N Matubayasi and K Kim and F Greco, JOURNAL OF CHEMICAL PHYSICS, 155, 114503 (2021). (DOI: 10.1063/5.0059622) (abstract)
A Model Electron Transfer Reaction in Confined Aqueous Solution, JF Olivieri and D Laage and JT Hynes, CHEMPHYSCHEM, 22, 2247-2255 (2021). (DOI: 10.1002/cphc.202100351) (abstract)
Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation, MZ Dehaghani and F Yousefi and F Seidi and B Bagheri and AH Mashhadzadeh and G Naderi and A Esmaeili and O Abida and S Habibzadeh and MR Saeb and M Rybachuk, SCIENTIFIC REPORTS, 11, 18753 (2021). (DOI: 10.1038/s41598-021-98222-2) (abstract)
Intrinsic and extrinsic effects on the fracture toughness of ductile metallic glasses, H Li and QX Pei and ZD Sha and PS Branicio, MECHANICS OF MATERIALS, 162, 104066 (2021). (DOI: 10.1016/j.mechmat.2021.104066) (abstract)
True driving force and characteristics of water transport in osmotic membranes, LF Song and M Heiranian and M Elimelech, DESALINATION, 520, 115360 (2021). (DOI: 10.1016/j.desal.2021.115360) (abstract)
Coarse-Grained Modeling of On-Surface Self-Assembly of Mixtures Comprising Di-Substituted Polyphenyl-Like Compounds and Metal Atoms of Different Sizes, L Baran, ACS OMEGA, 6, 25193-25200 (2021). (DOI: 10.1021/acsomega.1c02857) (abstract)
CHARMM-GUI Membrane Builder for Lipid Nanoparticles with Ionizable Cationic Lipids and PEGylated Lipids, S Park and YK Choi and S Kim and J Lee and W Im, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 5192-5202 (2021). (DOI: 10.1021/acs.jcim.1c00770) (abstract)
Thermophysical properties of water using reactive force fields, OR Gittus and F Bresme, JOURNAL OF CHEMICAL PHYSICS, 155, 114501 (2021). (DOI: 10.1063/5.0057868) (abstract)
Structural analysis of disordered dimer packings, E Kurban and A Baule, SOFT MATTER, 17, 8877-8890 (2021). (DOI: 10.1039/d1sm00960e) (abstract)
Mechanism of amorphous phase stabilization in ultrathin films of monoatomic phase change material, D Dragoni and J Behler and M Bernasconi, NANOSCALE, 13, 16146-16155 (2021). (DOI: 10.1039/d1nr03432d) (abstract)
Thermal transport in van der Waals graphene/boron-nitride structure: a molecular dynamics study, MS Alborzi and A Rajabpour, EUROPEAN PHYSICAL JOURNAL PLUS, 136, 959 (2021). (DOI: 10.1140/epjp/s13360-021-01901-2) (abstract)
Effect of twin boundary on mechanical behavior of Cr26Mn20Fe20Co20Ni14 high-entropy alloy by molecular dynamics simulation, TZ Shen and HY Song and MR An, ACTA PHYSICA SINICA, 70 (2021). (DOI: 10.7498/aps.70.20210324) (abstract)
Molecular dynamics simulation of polyamide-based materials-A review, S Krishna and I Sreedhar and CM Patel, COMPUTATIONAL MATERIALS SCIENCE, 200, 110853 (2021). (DOI: 10.1016/j.commatsci.2021.110853) (abstract)
Formation of Stable Schwarz Crystals in Polycrystalline Copper at the Grain Size Limit, ZH Jin and XY Li and K Lu, PHYSICAL REVIEW LETTERS, 127, 136101 (2021). (DOI: 10.1103/PhysRevLett.127.136101) (abstract)
Using Neural Network Force Fields to Ascertain the Quality of Ab Initio Simulations of Liquid Water, A Torres and LS Pedroza and M Fernandez- Serra and AR Rocha, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10772-10778 (2021). (DOI: 10.1021/acs.jpcb.1c04372) (abstract)
Formation mechanism of < 111 > interstitial dislocation loops from irradiation-induced C15 clusters in tungsten, LX Liu and N Gao and YC Chen and RY Qiu and WY Hu and F Gao and HQ Deng, PHYSICAL REVIEW MATERIALS, 5, 093605 (2021). (DOI: 10.1103/PhysRevMaterials.5.093605) (abstract)
Unveiling relaxation and crystal nucleation interplay in supercooled germanium liquid, AO Tipeev and JP Rino and ED Zanotto, ACTA MATERIALIA, 220, 117303 (2021). (DOI: 10.1016/j.actamat.2021.117303) (abstract)
Microstructural effects on the dynamical relaxation of glasses and glass composites: A molecular dynamics study, GJ Lyu and JC Qiao and Y Yao and YJ Wang and J Morthomas and C Fusco and D Rodney, ACTA MATERIALIA, 220, 117293 (2021). (DOI: 10.1016/j.actamat.2021.117293) (abstract)
Molecular Dynamics Simulations of Polyamide-6 Composite with Covalently Bonded Graphene Network for Thermal Conductivity Enhancement, SH Chen and L Gorbatikh and D Seveno, ACS APPLIED NANO MATERIALS, 4, 10799-10809 (2021). (DOI: 10.1021/acsanm.1c02241) (abstract)
Role of local chemical fluctuations in the melting of medium entropy alloy CoCrNi, WR Jian and L Wang and WB Bi and SZ Xu and IJ Beyerlein, APPLIED PHYSICS LETTERS, 119, 121904 (2021). (DOI: 10.1063/5.0064299) (abstract)
Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport, ZY Fan and ZZ Zeng and CZ Zhang and YZ Wang and KK Song and HK Dong and Y Chen and TA Nissila, PHYSICAL REVIEW B, 104, 104309 (2021). (DOI: 10.1103/PhysRevB.104.104309) (abstract)
The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries, TZ Hou and KD Fong and JY Wang and KA Persson, CHEMICAL SCIENCE, 12, 14740-14751 (2021). (DOI: 10.1039/d1sc04265c) (abstract)
Faster Diffusion of Oxygen Along Dislocations in (La,Sr)MnO3+delta Is a Space-Charge Phenomenon, JM Borgers and J Kler and K Ran and E Larenz and TE Weirich and R Dittmann and RA De Souza, ADVANCED FUNCTIONAL MATERIALS, 31, 2105647 (2021). (DOI: 10.1002/adfm.202105647) (abstract)
Determining the bound water content of montmorillonite from molecular simulations, SQ Zhang and HF Pei, ENGINEERING GEOLOGY, 294, 106353 (2021). (DOI: 10.1016/j.enggeo.2021.106353) (abstract)
Local molecular environment drives speciation and reactivity of ion complexes in concentrated salt solution, N Rampal and HW Wang and D Biriukov and AB Brady and JC Neuefeind and M Predota and AG Stack, JOURNAL OF MOLECULAR LIQUIDS, 340, 116898 (2021). (DOI: 10.1016/j.molliq.2021.116898) (abstract)
Growth and self-jumping of single condensed droplet on nanostructured surfaces: A molecular dynamics simulation, JH Pu and SK Wang and J Sun and W Wang and HS Wang, JOURNAL OF MOLECULAR LIQUIDS, 340, 116902 (2021). (DOI: 10.1016/j.molliq.2021.116902) (abstract)
Molecular-level evaluation of ionic transport under external electric fields in biological dielectric liquids, LY Dan and K Zhang and ZY Huang and FP Wang and Q Wang and J Li, JOURNAL OF MOLECULAR LIQUIDS, 340, 116883 (2021). (DOI: 10.1016/j.molliq.2021.116883) (abstract)
Hydrogenation of TiO2 nanosheets and nanoparticles: typical reduction stages and orientation-related anisotropic disorder, PR Zheng and LS Zhang and XF Zhang and YJ Ma and JP Qian and YY Jiang and H Li, JOURNAL OF MATERIALS CHEMISTRY A, 9, 22603-22614 (2021). (DOI: 10.1039/d1ta05774j) (abstract)
Molecular dynamics study of self-propelled droplet on different surfaces, B Xu and S Wang and ZQ Chen, CHEMICAL PHYSICS LETTERS, 782, 139029 (2021). (DOI: 10.1016/j.cplett.2021.139029) (abstract)
Multiscale modeling and maximizing the thermal conductivity of Polyamide-6 reinforced by highly entangled graphene flakes, SH Chen and D Seveno and L Gorbatikh, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 151, 106632 (2021). (DOI: 10.1016/j.compositesa.2021.106632) (abstract)
Predicting the Conformation of Organic Catalysts Grafted on Silica Surfaces with Different Numbers of Tethering Chains: The Silicopodality Concept, I Miletto and C Ivaldi and E Gianotti and G Paul and F Travagin and GB Giovenzana and A Fraccarollo and D Marchi and L Marchese and M Cossi, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 21199-21210 (2021). (DOI: 10.1021/acs.jpcc.1c06150) (abstract)
Effect of the Base-Pair Sequence on B-DNA Thermal Conductivity, V Mahalingam and D Harursampath, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10652-10656 (2021). (DOI: 10.1021/acs.jpcb.1c04318) (abstract)
Parameter-free quantitative simulation of high-dose microstructure and hydrogen retention in ion-irradiated tungsten, DR Mason and F Granberg and M Boleininger and T Schwarz-Selinger and K Nordlund and SL Dudarev, PHYSICAL REVIEW MATERIALS, 5, 095403 (2021). (DOI: 10.1103/PhysRevMaterials.5.095403) (abstract)
Pseudoelastic deformation in Mo-based refractory multi-principal element alloys, A Sharma and P Singh and T Kirk and VI Levitas and PK Liaw and G Balasubramanian and R Arroyave and DD Johnson, ACTA MATERIALIA, 220, 117299 (2021). (DOI: 10.1016/j.actamat.2021.117299) (abstract)
Topology Automated Force-Field Interactions (TAFFI): A Framework for Developing Transferable Force Fields, B Seo and ZY Lin and QY Zhao and MA Webb and BM Savoie, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 5013-5027 (2021). (DOI: 10.1021/acs.jcim.1c00491) (abstract)
Modeling Liquid Water by Climbing up Jacob's Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials, CY Zhang and FJ Tang and MH Chen and JH Xu and LF Zhang and DY Qiu and JP Perdew and ML Klein and XF Wu, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11444-11456 (2021). (DOI: 10.1021/acs.jpcb.1c03884) (abstract)
Measurement and analysis of GPU-accelerated applications with HPCToolkit, KR Zhou and L Adhianto and J Anderson and A Cherian and D Grubisic and M Krentel and YM Liu and XZ Meng and J Mellor-Crummey, PARALLEL COMPUTING, 108, 102837 (2021). (DOI: 10.1016/j.parco.2021.102837) (abstract)
Sharing the Load: Stress Redistribution Governs Fracture of Polymer Double Networks, J Tauber and L Rovigatti and S Dussi and J van der Gucht, MACROMOLECULES, 54, 8563-8574 (2021). (DOI: 10.1021/acs.macromol.1c01275) (abstract)
Electrical Conductivity of Aqueous NaCl at High Pressure and Low Temperature: Application to Deep Subsurface Oceans of Icy Moons, YL Pan and WJ Yong and RA Secco, GEOPHYSICAL RESEARCH LETTERS, 48, e2021GL094020 (2021). (DOI: 10.1029/2021GL094020) (abstract)
Thermal Conductivity of Silicate Liquid Determined by Machine Learning Potentials, J Deng and L Stixrude, GEOPHYSICAL RESEARCH LETTERS, 48, e2021GL093806 (2021). (DOI: 10.1029/2021GL093806) (abstract)
Tunable Photoswitching in Norbornadiene (NBD)/Quadricyclane (QC) - Fullerene Hybrids, P Lorenz and F Wullschlager and A Ruter and B Meyer and A Hirsch, CHEMISTRY-A EUROPEAN JOURNAL, 27, 14501-14507 (2021). (DOI: 10.1002/chem.202102109) (abstract)
Statistical analysis on nanostructure-mechanical property relations for xSiO(2)-(1-x)Al2O3 aluminosilicate glass with voids and inclusions, YH Wu and WS Yu and SP Shen, CERAMICS INTERNATIONAL, 47, 29584-29597 (2021). (DOI: 10.1016/j.ceramint.2021.07.128) (abstract)
Radial variations in mechanical behaviour and fibrillar structure in annulus fibrosus has foundations at molecular length-scale: Insights from molecular dynamics simulations of type I and type II collagen molecules, S Bhattacharya and DK Dubey, JOURNAL OF MATERIALS RESEARCH, 36, 3407-3425 (2021). (DOI: 10.1557/s43578-021-00376-2) (abstract)
Direct method for MD simulations of collision-induced absorption: Application to an Ar-Xe gas mixture, W Fakhardji and P Szabo and M Gustafsson, JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 276, 107926 (2021). (DOI: 10.1016/j.jqsrt.2021.107926) (abstract)
Controlling solvent quality by time: Self-avoiding sprints in nonequilibrium polymerization, M Bley and U Baul and J Dzubiella, PHYSICAL REVIEW E, 104, 034501 (2021). (DOI: 10.1103/PhysRevE.104.034501) (abstract)
Controllable Coalescence Dynamics of Nanodroplets on Textured Surfaces Decorated with Well-Designed Wrinkled Nanostructures: A Molecular Dynamics Study, T Li and LS Zhang and H Li, LANGMUIR, 37, 11414-11421 (2021). (DOI: 10.1021/acs.langmuir.1c02052) (abstract)
Impacting-bouncing nanodroplets on superhydrophobic surfaces under electric fields, R Liu and YB Wang and SW Yang and HW Liu and YR Yang and XD Wang and DJ Lee, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 629, 127513 (2021). (DOI: 10.1016/j.colsurfa.2021.127513) (abstract)
Dynamics of Nanoparticles in Polydisperse Polymer Networks: from Free Diffusion to Hopping, V Sorichetti and V Hugouvieux and W Kob, MACROMOLECULES, 54, 8575-8589 (2021). (DOI: 10.1021/acs.macromol.1c01394) (abstract)
Solid-Phase Silicon Homoepitaxy via Shear-Induced Amorphization and Recrystallization, T Reichenbach and G Moras and L Pastewka and M Moseler, PHYSICAL REVIEW LETTERS, 127, 126101 (2021). (DOI: 10.1103/PhysRevLett.127.126101) (abstract)
Comparison of atomic simulation methods for computing thermal conductivity of n-decane at sub/supercritical pressure, XM Yang and Y Gao and ML Zhang and WC Jiang and BY Cao, JOURNAL OF MOLECULAR LIQUIDS, 342, 117478 (2021). (DOI: 10.1016/j.molliq.2021.117478) (abstract)
Toward Optimal Heat Transfer of 2D-3D Heterostructures via van der Waals Binding Effects, LN Zhang and Y Zhong and X Qian and QC Song and JW Zhou and L Li and L Guo and G Chen and EN Wang, ACS APPLIED MATERIALS & INTERFACES, 13, 46055-46064 (2021). (DOI: 10.1021/acsami.1c08131) (abstract)
A combined molecular dynamics/Monte Carlo simulation of Cu thin film growth on TiN substrates: Illustration of growth mechanisms and comparison with experiments, R Namakian and BR Novak and XM Zhang and WJ Meng and D Moldovan, APPLIED SURFACE SCIENCE, 570, 151013 (2021). (DOI: 10.1016/j.apsusc.2021.151013) (abstract)
Molecular Dynamics Simulations of Water Anchored in Multilayered Nanoporous MoS2 Membranes: Implications for Desalination, JPK Abal and RF Dillenburg and MH Kohler and MC Barbosa, ACS APPLIED NANO MATERIALS, 4, 10467-10476 (2021). (DOI: 10.1021/acsanm.1c01982) (abstract)
Spectral estimation from simulations via sketching, ZS Huang and S Becker, JOURNAL OF COMPUTATIONAL PHYSICS, 447, 110686 (2021). (DOI: 10.1016/j.jcp.2021.110686) (abstract)
Evaluating MPI resource usage summary statistics, KB Ferreira and S Levy, PARALLEL COMPUTING, 108, 102825 (2021). (DOI: 10.1016/j.parco.2021.102825) (abstract)
Machine Learning Accelerated, High Throughput, Multi-Objective Optimization of Multiprincipal Element Alloys, T Guo and LP Wu and T Li, SMALL, 17, 2102972 (2021). (DOI: 10.1002/smll.202102972) (abstract)
Atomistic simulation of the diffusion behavior in Al-Fe, J Syarif and K Badawy and HA Hussien, NUCLEAR MATERIALS AND ENERGY, 29, 101073 (2021). (DOI: 10.1016/j.nme.2021.101073) (abstract)
Dynamic mechanical behaviors of nacre-inspired graphene-polymer nanocomposites depending on internal nanostructures, CC Chiang and J Breslin and S Weeks and ZX Meng, EXTREME MECHANICS LETTERS, 49, 101451 (2021). (DOI: 10.1016/j.eml.2021.101451) (abstract)
Measurement of Single-Molecule Forces in Cholesterol and Cyclodextrin Host-Guest Complexes, S Pandey and Y Xiang and DVDW Kankanamalage and J Jayawickramarajah and YS Leng and HB Mao, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 11112-11121 (2021). (DOI: 10.1021/acs.jpcb.1c03916) (abstract)
Atomistic Modeling of Dual-Cured Thermosets Based on Glycidyl Methacrylate and Hardeners with Various Architecture and Functionality, B Demir, ACS APPLIED POLYMER MATERIALS, 3, 5030-5038 (2021). (DOI: 10.1021/acsapm.1c00794) (abstract)
Tuning the mechanical properties of functionally graded nickel and aluminium alloy at the nanoscale, S Mitra and MH Rahman and M Motalab and T Rakib and P Bose, RSC ADVANCES, 11, 30705-30718 (2021). (DOI: 10.1039/d1ra04571g) (abstract)
Multifarious colloidal structures: new insight into ternary and quadripartite ordered assemblies, JB Stahley and MB Zanjani, NANOSCALE, 13, 16554-16563 (2021). (DOI: 10.1039/d1nr05635b) (abstract)
Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory, CH Li and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10471-10480 (2021). (DOI: 10.1021/acs.jpcb.1c05992) (abstract)
Reactive force fields for modeling oxidative degradation of organic matter in geological formations, J Hur and YN Abousleiman and KL Hull and MJA Qomi, RSC ADVANCES, 11, 29298-29307 (2021). (DOI: 10.1039/d1ra04397h) (abstract)
Engineering Li/Na selectivity in 12-Crown-4-functionalized polymer membranes, SJ Warnock and R Sujanani and ES Zofchak and S Zhao and TJ Dilenschneider and KG Hanson and S Mukherjee and V Ganesan and BD Freeman and MM Abu-Omar and CM Bates, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2022197118 (2021). (DOI: 10.1073/pnas.2022197118) (abstract)
Coalescence characteristics of bulk nanobubbles in water: A molecular dynamics study coupled with theoretical analysis, E Bird and E Smith and Z Liang, PHYSICAL REVIEW FLUIDS, 6, 093604 (2021). (DOI: 10.1103/PhysRevFluids.6.093604) (abstract)
The disparate effect of strain on thermal conductivity of 2-D materials, KVS Dheeraj and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 23096-23105 (2021). (DOI: 10.1039/d1cp02771a) (abstract)
Exploring the Ion Solvation Environments in Solid-State Polymer Electrolytes through Free-Energy Sampling, S Sundararaman and DM Halat and YW Choo and RL Snyder and BA Abel and GW Coates and JA Reimer and NP Balsara and D Prendergast, MACROMOLECULES, 54, 8590-8600 (2021). (DOI: 10.1021/acs.macromol.1c01417) (abstract)
Understanding the Origin of Enhanced Piezoelectric Response in PVDF Matrices with Embedded ZnO Nanoparticles, from Polarizable Molecular Dynamics Simulations, JM Marmolejo-Tejada and J De la Roche-Yepes and CA Perez-Lopez and JAP Taborda and A Avila and A Jaramillo-Botero, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 4537-4543 (2021). (DOI: 10.1021/acs.jcim.1c00822) (abstract)
Effect of the interface between magnetic particles and carrier liquids on magnetorheological properties and sedimentation of magnetorheological fluids: A molecular dynamics simulation and experimental insights, PH Zhao and XG Li and Y Tong and XF Dong and M Qi, JOURNAL OF MOLECULAR LIQUIDS, 342, 117377 (2021). (DOI: 10.1016/j.molliq.2021.117377) (abstract)
A combined computational-experimental study on the effect of Na2O on the fluoride volatilization in molten slags, Z Wang and L Yu and GH Wen and F Liu and FM Wang and M Barati, JOURNAL OF MOLECULAR LIQUIDS, 342, 117499 (2021). (DOI: 10.1016/j.molliq.2021.117499) (abstract)
Mechanical Instability of Methane Hydrate-Mineral Interface Systems, PQ Cao and TS Li and FL Ning and JY Wu, ACS APPLIED MATERIALS & INTERFACES, 13, 46043-46054 (2021). (DOI: 10.1021/acsami.1c08114) (abstract)
Does Explicit Polarizability Improve Simulations of Phase Behavior of Ionic Liquids?, M Klajmon and C Cervinka, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 6225-6239 (2021). (DOI: 10.1021/acs.jctc.1c00518) (abstract)
Defect-Dependent Corrugation in Graphene, FL Thiemann and P Rowe and A Zen and EA Muller and A Michaelides, NANO LETTERS, 21, 8143-8150 (2021). (DOI: 10.1021/acs.nanolett.1c02585) (abstract)
Breakdown of Universal Scaling for Nanometer-Sized Bubbles in Graphene, R Villarreal and PC Lin and F Faraji and N Hassani and H Bana and Z Zarkua and MN Nair and HC Tsai and M Auge and F Junge and HC Hofsaess and S De Gendt and S De Feyter and S Brems and EH Ahlgren and EC Neyts and L Covaci and FM Peeters and M Neek-Amal and LMC Pereira, NANO LETTERS, 21, 8103-8110 (2021). (DOI: 10.1021/acs.nanolett.1c02470) (abstract)
One-dimensional van der Waals heterostructures: Growth mechanism and handedness correlation revealed by nondestructive TEM, YJ Zheng and A Kumamoto and K Hisama and K Otsuka and G Wickerson and Y Sato and M Liu and T Inoue and S Chiashi and DM Tang and Q Zhang and A Anisimov and EI Kauppinen and Y Li and K Suenaga and Y Ikuhara and S Maruyama and R Xiang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2107295118 (2021). (DOI: 10.1073/pnas.2107295118) (abstract)
Two-step deswelling in the Volume Phase Transition of thermoresponsive microgels, G Del Monte and D Truzzolillo and F Camerin and A Ninarello and E Chauveau and L Tavagnacco and N Gnan and L Rovigatti and S Sennato and E Zaccarelli, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2109560118 (2021). (DOI: 10.1073/pnas.2109560118|1of11) (abstract)
Constant potential simulations on a mesh, LJV Ahrens-Iwers and RH Meissner, JOURNAL OF CHEMICAL PHYSICS, 155, 104104 (2021). (DOI: 10.1063/5.0063381) (abstract)
Distinct Chemistries Explain Decoupling of Slip and Wettability in Atomically Smooth Aqueous Interfaces, AR Poggioli and DT Limmer, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 9060-9067 (2021). (DOI: 10.1021/acs.jpclett.1c02828) (abstract)
Outstandingly high thermal conductivity, elastic modulus, carrier mobility and piezoelectricity in two-dimensional semiconducting CrC2N4: a first-principles study, B Mortazavi and F Shojaei and B Javvaji and T Rabczuk and XY Zhuang, MATERIALS TODAY ENERGY, 22, 100839 (2021). (DOI: 10.1016/j.mtener.2021.100839) (abstract)
Pressure-Induced Enhancement of Thermoelectric Performance in Rubrene, ZY Zhang and N Qi and YC Wu and ZQ Chen, ACS APPLIED MATERIALS & INTERFACES, 13, 44409-44417 (2021). (DOI: 10.1021/acsami.1c12832) (abstract)
Mechanistic insights into interface-facilitated dislocation nucleation and phase transformation at semicoherent bimetal interfaces, XP Shen and BN Yao and ZR Liu and D Legut and HJ Zhang and RF Zhang, INTERNATIONAL JOURNAL OF PLASTICITY, 146, 103105 (2021). (DOI: 10.1016/j.ijplas.2021.103105) (abstract)
A reactive molecular dynamics study of the hydrogenation of diamond surfaces, EF Oliveira and MR Neupane and CX Li and H Kannan and X Zhang and AB Puthirath and PKB Shah and AG Birdwell and TG Ivanov and R Vajtai and DS Galvao and PM Ajayan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110859 (2021). (DOI: 10.1016/j.commatsci.2021.110859) (abstract)
Deep learning framework for carbon nanotubes: Mechanical properties and modeling strategies, M Canadija, CARBON, 184, 891-901 (2021). (DOI: 10.1016/j.carbon.2021.08.091) (abstract)
Molecular dynamics study on the reinforcing effect of incorporation of graphene/carbon nanotubes on the mechanical properties of swelling rubber, B Yang and SJ Wang and ZB Song and LF Liu and HL Li and YL Li, POLYMER TESTING, 102, 107337 (2021). (DOI: 10.1016/j.polymertesting.2021.107337) (abstract)
Are we missing something when evaluating adsorbents for CO2 capture at the system level?, HA Balogun and D Bahamon and S AlMenhali and LF Vega and A Alhajaj, ENERGY & ENVIRONMENTAL SCIENCE, 14, 6360-6380 (2021). (DOI: 10.1039/d1ee01677f) (abstract)
Thermally-activated dislocation mobility in bcc metals: An accelerated molecular dynamics study, B Grabowski and N Zotov, COMPUTATIONAL MATERIALS SCIENCE, 200, 110804 (2021). (DOI: 10.1016/j.commatsci.2021.110804) (abstract)
Study on wear behavior of FeNiCrCoCu high entropy alloy coating on Cu substrate based on molecular dynamics, JY Li and LG Dong and XW Dong and WH Zhao and JH Liu and JX Xiong and CY Xu, APPLIED SURFACE SCIENCE, 570, 151236 (2021). (DOI: 10.1016/j.apsusc.2021.151236) (abstract)
Doping Process of 2D Materials Based on the Selective Migration of Dopants to the Interface of Liquid Metals, MB Ghasemian and A Zavabeti and M Mousavi and BJ Murdoch and AJ Christofferson and N Meftahi and JB Tang and JL Han and R Jalili and FM Allioux and M Mayyas and ZB Chen and A Elbourne and CF McConville and SP Russo and S Ringer and K Kalantar- Zadeh, ADVANCED MATERIALS, 33, 2104793 (2021). (DOI: 10.1002/adma.202104793) (abstract)
An Object Kinetic Monte Carlo Simulation for Defect Evolution of Neutron-Irradiated Reactor Pressure Vessel Steels: Carbon Sensitive Study, JY Li and CH Zhang and YT Yang and TS Wang and MB Ignacio, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 258, 2100149 (2021). (DOI: 10.1002/pssb.202100149) (abstract)
Formation of polytypes structures in Mg single crystals, M Niewczas and A Kula, ACTA MATERIALIA, 220, 117266 (2021). (DOI: 10.1016/j.actamat.2021.117266) (abstract)
Highly efficient desalination performance of carbon honeycomb based reverse osmosis membranes unveiled by molecular dynamics simulations, Q Qin and XY Liu and HX Wang and TW Sun and FQ Chu and L Xie and P Brault and Q Peng, NANOTECHNOLOGY, 32, 375705 (2021). (DOI: 10.1088/1361-6528/ac03d8) (abstract)
Using delaunay triangularization to characterize non-affine displacement fields during athermal, quasistatic deformation of amorphous solids, WW Jin and A Datye and UD Schwarz and MD Shattuck and CS O'Hern, SOFT MATTER, 17 (2021). (DOI: 10.1039/d1sm00898f) (abstract)
Free energy surface of initial cap formation in carbon nanotube growth, S Fukuhara and Y Shibuta, NANOSCALE ADVANCES, 3, 6191-6196 (2021). (DOI: 10.1039/d1na00377a) (abstract)
Fourier-like Thermal Relaxation of Nanoscale Explosive Hot Spots, MP Kroonblawd and BW Hamilton and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 20570-20582 (2021). (DOI: 10.1021/acs.jpcc.1c05599) (abstract)
Vibrational modes with long mean free path and large volumetric heat capacity drive higher thermal conductivity in amorphous zeolitic imidazolate Framework-4, YG Zhou and BL Huang and BY Cao, MATERIALS TODAY PHYSICS, 21, 100516 (2021). (DOI: 10.1016/j.mtphys.2021.100516) (abstract)
Martensitic Transformation in FexMn80-xCo10Cr10 High-Entropy Alloy, P Singh and S Picak and A Sharma and YI Chumlyakov and R Arroyave and I Karaman and DD Johnson, PHYSICAL REVIEW LETTERS, 127, 115704 (2021). (DOI: 10.1103/PhysRevLett.127.115704) (abstract)
Nano-indentation and nano-scratching of pure nickel and NiTi shape memory alloy thin films: an atomic-scale simulation, ZL Song and X Tang and X Chen and T Fu and HP Zheng and S Lu, THIN SOLID FILMS, 736, 138906 (2021). (DOI: 10.1016/j.tsf.2021.138906) (abstract)
On the growth of Si nanoparticles in non-thermal plasma: physisorption to chemisorption conversion, XT Shi and P Elvati and A Violi, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 365203 (2021). (DOI: 10.1088/1361-6463/ac0b71) (abstract)
Atomistic simulations to study the effects of helium bubbles on crack tip behavior in single crystal Ni, SS Sharma and A Parashar, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 365305 (2021). (DOI: 10.1088/1361-6463/ac0462) (abstract)
Free energies of iron phases at high pressure and temperature: Molecular dynamics study, AB Belonoshko and J Fu and G Smirnov, PHYSICAL REVIEW B, 104, 104103 (2021). (DOI: 10.1103/PhysRevB.104.104103) (abstract)
Interfacial study of clathrates confined in reversed silica pores, PGM Mileo and SMJ Rogge and M Houlleberghs and E Breynaert and JA Martens and V Van Speybroeck, JOURNAL OF MATERIALS CHEMISTRY A, 9, 21835-21844 (2021). (DOI: 10.1039/d1ta03105h) (abstract)
Rotational Friction Correlated with Moire Patterns in Strained Bilayer Graphene: Implications for Nanoscale Lubrication, X Yang and B Zhang, ACS APPLIED NANO MATERIALS, 4, 8880-8887 (2021). (DOI: 10.1021/acsanm.1c01540) (abstract)
Molecular origin of the effects of mutation on the structure and mechanical properties of human epithelial keratin K5/K14, CY Pan and CC Chou, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 124, 104798 (2021). (DOI: 10.1016/j.jmbbm.2021.104798) (abstract)
An Exact Algorithm to Detect the Percolation Transition in Molecular Dynamics Simulations of Cross-Linking Polymer Networks, M Livraghi and K Hollring and CR Wick and DM Smith and AS Smith, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 6449-6457 (2021). (DOI: 10.1021/acs.jctc.1c00423) (abstract)
First hyperpolarizability of water at the air-vapor interface: a QM/MM study questions standard experimental approximations, G Le Breton and O Bonhomme and PF Brevet and E Benichou and C Loison, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 24932-24941 (2021). (DOI: 10.1039/d1cp02258j) (abstract)
Effects of graphene thickness and length distribution on the mechanical properties of graphene networks: A coarse-grained molecular dynamics simulation, Q Bao and ZY Yang and ZX Lu and XF He, APPLIED SURFACE SCIENCE, 570, 151023 (2021). (DOI: 10.1016/j.apsusc.2021.151023) (abstract)
The stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effects, L Monacelli and R Bianco and M Cherubini and M Calandra and I Errea and F Mauri, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 363001 (2021). (DOI: 10.1088/1361-648X/ac066b) (abstract)
Simulation Study of the Conformational Properties of Diblock Polyelectrolytes in Salt Solutions, A Dabhade and S Chaudhury, CHEMISTRY-AN ASIAN JOURNAL, 16, 3354-3362 (2021). (DOI: 10.1002/asia.202100905) (abstract)
Mechanical properties of alpha-quartz using nanoindentation tests and molecular dynamics simulations, ZY Ma and RP Gamage and CP Zhang, INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES, 147, 104878 (2021). (DOI: 10.1016/j.ijrmms.2021.104878) (abstract)
Effect of abrasive grain position patterns on the deformation of 6H-silicon carbide subjected to nano-grinding, ZH Wu and LC Zhang and SY Yang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 211, 106779 (2021). (DOI: 10.1016/j.ijmecsci.2021.106779) (abstract)
Molecular dynamics simulations on one-way shape memory effect of nanocrystalline NiTi shape memory alloy and its cyclic degeneration, B Wang and GZ Kang and C Yu and B Gu and WF Yuan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 211, 106777 (2021). (DOI: 10.1016/j.ijmecsci.2021.106777) (abstract)
Origins of Lithium/Sodium Reverse Permeability Selectivity in 12-Crown-4-Functionalized Polymer Membranes, ES Zofchak and ZD Zhang and BK Wheatle and R Sujanani and SJ Warnock and TJ Dilenschneider and KG Hanson and S Zhao and S Mukherjee and MM Abu-Omar and CM Bates and BD Freeman and V Ganesan, ACS MACRO LETTERS, 10, 1167-1173 (2021). (DOI: 10.1021/acsmacrolett.1c00243) (abstract)
How Ion Pair Formation Drives Adsorption in the Electrical Double Layer: Molecular Dynamics of Charged Silica-Water Interfaces in the Presence of Divalent Alkaline Earth Ions, KY Wang and B Siboulet and D Rebiscoul and JF Dufreche, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 20551-20569 (2021). (DOI: 10.1021/acs.jpcc.1c05570) (abstract)
Localized High Concentration Electrolyte and Its Effects on Polysulfide Structure in Solution, EP Kamphaus and PB Balbuena, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 20157-20170 (2021). (DOI: 10.1021/acs.jpcc.1c04559) (abstract)
Conformation and Ionization Behavior of Charge-Regulating Polyelectrolyte Brushes in a Poor Solvent, JX Yuan and YW Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10589-10596 (2021). (DOI: 10.1021/acs.jpcb.1c04451) (abstract)
Comparative Studies of the Structural and Transport Properties of Molten Salt FLiNaK Using the Machine-Learned Neural Network and Reparametrized Classical Forcefields, SC Lee and YQ Zhai and ZX Li and NP Walter and M Rose and BJ Heuser and Y Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10562-10570 (2021). (DOI: 10.1021/acs.jpcb.1c05608) (abstract)
Influence of Temperature on Molecular Adsorption and Transport at Liposome Surfaces Studied by Molecular Dynamics Simulations and Second Harmonic Generation Spectroscopy, P Hamal and VS Don and H Nguyenhuu and JC Ranasinghe and JA Nauman and RL McCarley and R Kumar and LH Haber, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10506-10513 (2021). (DOI: 10.1021/acs.jpcb.1c04263) (abstract)
The investigation of energy management and atomic interaction between coronavirus structure in the vicinity of aqueous environment of H2O molecules via molecular dynamics approach, HH Guo and MY Bajuri and H Alrabaiah and T Muhammad and SM Sajadi and F Ghaemi and D Baleanu and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 341, 117430 (2021). (DOI: 10.1016/j.molliq.2021.117430) (abstract)
Effects of Ionic Liquid Nanoconfinement on the CO2/CH4 Separation in Poly(vinylidene fluoride)/1-Ethyl-3-methylimidazolium Thiocyanate Membranes, F Rahmani and P Scovazzo and MA Pasquinelli and S Nouranian, ACS APPLIED MATERIALS & INTERFACES, 13, 44460-44469 (2021). (DOI: 10.1021/acsami.1c13169) (abstract)
Dynamic evolution of edge dislocation and its effect on bcc-hcp martensitic transformation in dual-phase high-entropy alloy, ZC Song and YC Lin and P Wang and QQ Li, VACUUM, 194, 110581 (2021). (DOI: 10.1016/j.vacuum.2021.110581) (abstract)
Reactive Force Field-Based Molecular Dynamics Simulations on the Thermal Stability of Trimesic Acid on Graphene: Implications for the Design of Supramolecular Networks, DK Jacquelin and FA Soria and PA Paredes-Olivera and EM Patrito, ACS APPLIED NANO MATERIALS, 4, 9241-9253 (2021). (DOI: 10.1021/acsanm.1c01759) (abstract)
Molecular Dynamics Simulation of the Stress-Strain Behavior of Polyamide Crystals, QP Yang and WJ Li and ST Stober and AB Burns and M Gopinadhan and A Martini, MACROMOLECULES, 54, 8289-8302 (2021). (DOI: 10.1021/acs.macromol.1c00974) (abstract)
Molecular dynamics simulation of silicon vacancy defects in silicon carbide by hydrogen ion implantation and subsequent annealing, YX Fan and ZW Xu and Y Song and TZ Sun, DIAMOND AND RELATED MATERIALS, 119, 108595 (2021). (DOI: 10.1016/j.diamond.2021.108595) (abstract)
Ettringite hysteresis under sorption from molecular simulations, T Honorio and M Maaroufi and S Al Dandachli and A Bourdot, CEMENT AND CONCRETE RESEARCH, 150, 106587 (2021). (DOI: 10.1016/j.cemconres.2021.106587) (abstract)
Improved carbon dioxide absorption in double-charged ionic liquids, J Avila and LF Lepre and K Goloviznina and L Guazzelli and CS Pomelli and C Chiappe and A Padua and MC Gomes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 23130-23140 (2021). (DOI: 10.1039/d1cp02080c) (abstract)
Photo-Fenton interfacial phenomena on graphene oxide: Computational and experimental investigations, J Kuntail and A Verma and S Kumar and I Sinha, JOURNAL OF MOLECULAR LIQUIDS, 342, 117461 (2021). (DOI: 10.1016/j.molliq.2021.117461) (abstract)
Development of a machine learning potential for the study of crack propagation in titanium, LJ Shen and Y Wang and WS Lai, INTERNATIONAL JOURNAL OF PRESSURE VESSELS AND PIPING, 194, 104514 (2021). (DOI: 10.1016/j.ijpvp.2021.104514) (abstract)
Using radial distribution functions to calculate cellular cross- absorbed dose for beta emitters: comparison with reference methods and application for F-18-FDG cell labeling, M Jacquemin and F Ribeiro and K Aliane and D Broggio and D Franck and A Desbree, PHYSICS IN MEDICINE AND BIOLOGY, 66, 175016 (2021). (DOI: 10.1088/1361-6560/abe555) (abstract)
A microcanonical approach to temperature-transferable coarse-grained models using the relative entropy, E Pretti and MS Shell, JOURNAL OF CHEMICAL PHYSICS, 155, 094102 (2021). (DOI: 10.1063/5.0057104) (abstract)
Direct determination of Lennard-Jones crystal surface free energy by a computational cleavage method, AO Tipeev and JP Rino and ED Zanotto, JOURNAL OF CHEMICAL PHYSICS, 155, 094101 (2021). (DOI: 10.1063/5.0059882) (abstract)
Phase transformation and subsurface damage formation in the ultrafine machining process of a diamond substrate through atomistic simulation, VT Nguyen and TH Fang, SCIENTIFIC REPORTS, 11, 17795 (2021). (DOI: 10.1038/s41598-021-97419-9) (abstract)
Bayesian learning of thermodynamic integration and numerical convergence for accurate phase diagrams, V Ladygin and I Beniya and E Makarov and A Shapeev, PHYSICAL REVIEW B, 104, 104102 (2021). (DOI: 10.1103/PhysRevB.104.104102) (abstract)
Molecular dynamics simulations of the formation and evolution of hydrogen pores during laser powder bed fusion manufacturing, YH Chen and HQ Qi and H Li and SN Shen and YQ Yang and CH Song, MRS COMMUNICATIONS, 11, 590-595 (2021). (DOI: 10.1557/s43579-021-00079-z) (abstract)
Block copolymer thin films, CH Huang and YY Zhu and XK Man, PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 932, 1-36 (2021). (DOI: 10.1016/j.physrep.2021.07.005) (abstract)
Toughening of soda-lime-silica glass by nanoscale phase separation: Molecular dynamics study, JFS Christensen and SS Sorensen and T To and M Bauchy and MM Smedskjaer, PHYSICAL REVIEW MATERIALS, 5, 093602 (2021). (DOI: 10.1103/PhysRevMaterials.5.093602) (abstract)
Identical Water Dynamics in Acrylamide Hydrogels, Polymers, and Monomers in Solution: Ultrafast IR Spectroscopy and Molecular Dynamics Simulations, SA Roget and ZA Piskulich and WH Thompson and MD Fayer, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 14855-14868 (2021). (DOI: 10.1021/jacs.1c07151) (abstract)
Multiscale Modeling of Polyamide 6 Using Molecular Dynamics and Micromechanics, WA Pisani and JK Newman and MK Shukla, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 60, 13604-13613 (2021). (DOI: 10.1021/acs.iecr.1c02440) (abstract)
Protein C-GeM: A Coarse-Grained Electron Model for Fast and Accurate Protein Electrostatics Prediction, XY Guan and I Leven and F Heidar- Zadeh and T Head-Gordon, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 4357-4369 (2021). (DOI: 10.1021/acs.jcim.1c00388) (abstract)
Formation of Ionomer Microparticles via Polyelectrolyte Complexation, XZ Duan and AC Shi and LJ An, MACROMOLECULES, 54, 9053-9062 (2021). (DOI: 10.1021/acs.macromol.1c01400) (abstract)
Finely tuned inverse design of metal-organic frameworks with user- desired Xe/Kr selectivity, Y Lim and J Park and S Lee and J Kim, JOURNAL OF MATERIALS CHEMISTRY A, 9, 21175-21183 (2021). (DOI: 10.1039/d1ta03129e) (abstract)
Multistep nucleation of anisotropic molecules, KZ Takahashi and T Aoyagi and JI Fukuda, NATURE COMMUNICATIONS, 12, 5278 (2021). (DOI: 10.1038/s41467-021-25586-4) (abstract)
Curled cation structures accelerate the dynamics of ionic liquids, D Rauber and F Philippi and B Kuttich and J Becker and T Kraus and P Hunt and T Welton and R Hempelmann and CWM Kay, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 21042-21064 (2021). (DOI: 10.1039/d1cp02889h) (abstract)
Computational design of passivants for CdTe grain boundaries, FG Sen and A Mannodi-Kanakkithodi and T Paulauskas and JL Guo and LH Wang and A Rockett and MJ Kim and RF Klie and MKY Chan, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 232, 111279 (2021). (DOI: 10.1016/j.solmat.2021.111279) (abstract)
Prediction of shear strength of cluster-strengthened aluminum with multi-scale approach describing transition from cutting to bypass of precipitates by dislocations, EV Fomin and AE Mayer and VS Krasnikov, INTERNATIONAL JOURNAL OF PLASTICITY, 146, 103095 (2021). (DOI: 10.1016/j.ijplas.2021.103095) (abstract)
Yielding transition in stable glasses periodically deformed at finite temperature, NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 200, 110831 (2021). (DOI: 10.1016/j.commatsci.2021.110831) (abstract)
Molecular design and fabrication of PIM-1/polyphosphazene blend membranes with high performance for CO2/N-2 separation, AK Sekizkardes and S Budhathoki and LX Zhu and V Kusuma and Z Tong and JS McNally and JA Steckel and SL Yi and D Hopkinson, JOURNAL OF MEMBRANE SCIENCE, 640, 119764 (2021). (DOI: 10.1016/j.memsci.2021.119764) (abstract)
Registry-Dependent Peeling of Layered Material Interfaces: The Case of Graphene Nanoribbons on Hexagonal Boron Nitride, W Ouyang and O Hod and M Urbakh, ACS APPLIED MATERIALS & INTERFACES, 13, 43533-43539 (2021). (DOI: 10.1021/acsami.1c09529) (abstract)
Surface segregation, structural features, and diffusion of NiCu bimetallic nanoparticles, YH Deng and YW Zhang and HB Tan and DD Wen and M Gao and AR Wu, ACTA PHYSICA SINICA, 70, 177601 (2021). (DOI: 10.7498/aps.70.20210336) (abstract)
The Adsorption Structure of Polyethylene Imine on Copper Surfaces for Electrodeposition, R Schmidt and CD Bandas and AA Gewirth and JM Knaup, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 15, 2100351 (2021). (DOI: 10.1002/pssr.202100351) (abstract)
Nano material removal mechanism of 4H-SiC in ion implantation-assisted machining, YX Fan and ZW Xu and Y Song and B Dong and ZF Xue and B Liu and L Liu and DY Tian, COMPUTATIONAL MATERIALS SCIENCE, 200, 110837 (2021). (DOI: 10.1016/j.commatsci.2021.110837) (abstract)
Tetrahedral structure of supercooled water at ambient pressure and its influence on dynamic relaxation: Comparative study of water models, YW Kuo and PH Tang and H Wang and TM Wu and S Saito, JOURNAL OF MOLECULAR LIQUIDS, 341, 117269 (2021). (DOI: 10.1016/j.molliq.2021.117269) (abstract)
Modeling refractory high-entropy alloys with efficient machine-learned interatomic potentials: Defects and segregation, J Byggmastar and K Nordlund and F Djurabekova, PHYSICAL REVIEW B, 104, 104101 (2021). (DOI: 10.1103/PhysRevB.104.104101) (abstract)
Water adsorption isotherms on soil external particle surface by molecular simulation, C Zhang and JB Wang and RP Chen, COMPUTERS AND GEOTECHNICS, 139, 104432 (2021). (DOI: 10.1016/j.compgeo.2021.104432) (abstract)
Local structure elucidation and properties prediction on KCl-CaCl2 molten salt: A deep potential molecular dynamics study, M Bu and WS Liang and GM Lu and JG Yu, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 232, 111346 (2021). (DOI: 10.1016/j.solmat.2021.111346) (abstract)
Simplifying computational workflows with the Multiscale Atomic Zeolite Simulation Environment (MAZE), DD Antonio and JW Guo and SJ Holton and AR Kulkarni, SOFTWAREX, 16, 100797 (2021). (DOI: 10.1016/j.softx.2021.100797) (abstract)
Theoretical study on thermal properties of molybdenum disulfide/silicon heterostructures, JF Wang and S Wu and HQ Xie and LT Xiong, COMPUTATIONAL MATERIALS SCIENCE, 200, 110835 (2021). (DOI: 10.1016/j.commatsci.2021.110835) (abstract)
Structure and Surface Complexation at the Calcite(104)-Water Interface, F Heberling and T Klacic and P Raiteri and JD Gale and PJ Eng and JE Stubbs and T Gil-Diaz and T Begovic and J Lutzenkirchen, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 55, 12403-12413 (2021). (DOI: 10.1021/acs.est.1c03578) (abstract)
Neural network potential for studying the thermal conductivity of Sn, LH Han and XR Chen and Q Wang and YJ Chen and MF Xu and LY Wu and CC Chen and PF Lu and PF Guan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110829 (2021). (DOI: 10.1016/j.commatsci.2021.110829) (abstract)
Sintering enhances turn-over frequency of nanoparticles: A case study of FexCy catalyst using reactive MD simulations, K Lu and D Luo and YR He and CF Huo and YW Zhou and WP Guo and Q Peng and Y Yang and YW Li and XD Wen, APPLIED SURFACE SCIENCE, 570, 151018 (2021). (DOI: 10.1016/j.apsusc.2021.151018) (abstract)
The role of electric field on decomposition of CL-20/HMX cocrystal: A reactive molecular dynamics study, JD Zhang and W Guo, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 2202-2212 (2021). (DOI: 10.1002/jcc.26748) (abstract)
Driving force of zero-macroscopic-strain deformation twinning in face- centred-cubic metals, HX Xie and GB Wei and YF Lu and JP Du and FX Yin and GH Lu and S Ogata, PHILOSOPHICAL MAGAZINE, 101, 2318-2330 (2021). (DOI: 10.1080/14786435.2021.1971317) (abstract)
Reversible Immunoaffinity Interface Enables Dynamic Manipulation of Trapping Force for Accumulated Capture and Efficient Release of Circulating Rare Cells, XF Chen and HM Ding and DD Zhang and KF Zhao and JF Gao and BQ Lin and C Huang and YL Song and G Zhao and YQ Ma and LL Wu and CY Yang, ADVANCED SCIENCE, 8, 2102070 (2021). (DOI: 10.1002/advs.202102070) (abstract)
The role of hydrogen in the edge dislocation mobility and grain boundary-dislocation interaction in alpha-Fe, MF Kapci and JC Schon and B Bal, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 32695-32709 (2021). (DOI: 10.1016/j.ijhydene.2021.07.061) (abstract)
Atomistic processes of surface-diffusion-induced abnormal softening in nanoscale metallic crystals, X Wang and SX Zheng and S Shinzato and ZW Fang and Y He and L Zhong and CM Wang and S Ogata and SX Mao, NATURE COMMUNICATIONS, 12, 5237 (2021). (DOI: 10.1038/s41467-021-25542-2) (abstract)
Nanoindentation of single crystalline Mo: Atomistic defect nucleation and thermomechanical stability, FJ Dominguez-Gutierrez and S Papanikolaou and A Esfandiarpour and P Sobkowicz and M Alava, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 826, 141912 (2021). (DOI: 10.1016/j.msea.2021.141912) (abstract)
How Long are Polymer Chains in Poly(3,4-ethylenedioxythiophene):Tosylate Films? An Insight from Molecular Dynamics Simulations, D Kim and JF Franco-Gonzalez and I Zozoulenko, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 10324-10334 (2021). (DOI: 10.1021/acs.jpcb.1c04079) (abstract)
Behavior of implanted Xe, Kr and Ar in nanodiamonds and thin graphene stacks: experiment and modeling, AA Shiryaev and AL Trigub and EN Voronina and KO Kvashnina and VL Bukhovets, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 21729-21737 (2021). (DOI: 10.1039/d1cp02600c) (abstract)
Surface effects on the mechanical properties of rhodium nanowires by molecular dynamics simulations, S Sengul and AK Guner and V Guder, PHYSICA B-CONDENSED MATTER, 622, 413344 (2021). (DOI: 10.1016/j.physb.2021.413344) (abstract)
Molecular dynamics simulation of octacosane for phase diagrams and properties via the united-atom scheme, L Dai and PP Rutkevych and S Chakraborty and G Wu and J Ye and YH Lau and H Ramanarayan and DT Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 21262-21271 (2021). (DOI: 10.1039/d1cp02720d) (abstract)
Prediction of ionic conductivity of imidazolium-based ionic liquids at different temperatures using multiple linear regression and support vector machine algorithms, ZK Koi and WZN Yahya and KA Kurnia, NEW JOURNAL OF CHEMISTRY, 45, 18584-18597 (2021). (DOI: 10.1039/d1nj01831k) (abstract)
Understanding defect structures in nanoscale metal additive manufacturing via molecular dynamics, G Singh and AM Waas and V Sundararaghavan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110807 (2021). (DOI: 10.1016/j.commatsci.2021.110807) (abstract)
Effect of grain boundaries on elastic shock wave in graphene, XJ Long and Y Tang and WL Zhang and GZ Wang and WX Zhao, COMPUTATIONAL MATERIALS SCIENCE, 200, 110817 (2021). (DOI: 10.1016/j.commatsci.2021.110817) (abstract)
Investigation of morphology, micelle properties, drug encapsulation and release behavior of self-assembled PEG-PLA-PEG block copolymers: A coarse-grained molecular simulations study, MM Kuru and EA Dalgakiran and G Kacar, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 629, 127445 (2021). (DOI: 10.1016/j.colsurfa.2021.127445) (abstract)
Elucidating the Onset of Plasticity in Sliding Contacts Using Differential Computational Orientation Tomography, SJ Eder and PG Grutzmacher and MR Ripoll and JF Belak, TRIBOLOGY LETTERS, 69, 79 (2021). (DOI: 10.1007/s11249-021-01451-9) (abstract)
Probing the Rheological Properties of Liquids Under Conditions of Elastohydrodynamic Lubrication Using Simulations and Machine Learning, JCS Kadupitiya and V Jadhao, TRIBOLOGY LETTERS, 69, 82 (2021). (DOI: 10.1007/s11249-021-01457-3) (abstract)
Improved description of atomic environments using low-cost polynomial functions with compact support, MP Bircher and A Singraber and C Dellago, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2, 035026 (2021). (DOI: 10.1088/2632-2153/abf817) (abstract)
A modified embedded-atom method interatomic potential for bismuth, HN Zhou and DE Dickel and MI Baskes and S Mun and MA Zaeem, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 065008 (2021). (DOI: 10.1088/1361-651X/ac095c) (abstract)
Effects of Environmental Moisture and Functional Groups on the Sliding Adhesive Behaviour of Graphene Steps, H Fu and FL Duan, TRIBOLOGY LETTERS, 69, 104 (2021). (DOI: 10.1007/s11249-021-01481-3) (abstract)
Diffusion mechanism in cutting Ni-based alloy containing gamma ' phase (Ni3Al) with CBN tool based on MD simulation, YH Fan and WY Wang and ZP Hao, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART B-JOURNAL OF ENGINEERING MANUFACTURE, 235, 1763-1778 (2021). (DOI: 10.1177/09544054211002485) (abstract)
Effect of SWCNT volume fraction on the viscosity of water-based nanofluids, H Namarvari and N Razmara and JR Meneghini and CR Miranda, JOURNAL OF MOLECULAR MODELING, 27, 253 (2021). (DOI: 10.1007/s00894-021-04856-4) (abstract)
Influence of GaAs crystal anisotropy on deformation behavior and residual stress distribution of nanoscratching, XH Xu and WG Fan and BZ Li and JG Cao, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 690 (2021). (DOI: 10.1007/s00339-021-04833-x) (abstract)
Influence of stoichiometry on indentation-induced plasticity in CuZr glasses, KE Avila and S Kuchemann and RE Pinzon and HM Urbassek, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 702 (2021). (DOI: 10.1007/s00339-021-04856-4) (abstract)
Atomic-scale modeling of crack branching in oxide glass, J Luo and BH Deng and KD Vargheese and A Tandia and SE DeMartino and JC Mauro, ACTA MATERIALIA, 216, 117098 (2021). (DOI: 10.1016/j.actamat.2021.117098) (abstract)
The N-terminal domain of RfaH plays an active role in protein fold- switching, P Galaz-Davison and EA Roman and CA Ramirez-Sarmiento and A Wallqvist and A Elofsson and A Wallqvist and A Elofsson and A Wallqvist and A Elofsson and A Wallqvist and A Elofsson, PLOS COMPUTATIONAL BIOLOGY, 17 (2021). (DOI: 10.1371/journal.pcbi.1008882) (abstract)
Molecular dynamics study of the frictional behaviors of diamond-like carbon films, P Wei and MY He and WB Ao, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 652 (2021). (DOI: 10.1007/s00339-021-04814-0) (abstract)
Molecular dynamics simulations of the isotopic effect on nanoscale friction, D Matte and GL Rech and LM Leidens and JE Zorzi and AF Michels and CA Figueroa and CA Perottoni, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 657 (2021). (DOI: 10.1007/s00339-021-04803-3) (abstract)
Frequency-resolved frozen phonon multislice method and its application to vibrational electron energy loss spectroscopy using parallel illumination, PM Zeiger and J Rusz, PHYSICAL REVIEW B, 104, 104301 (2021). (DOI: 10.1103/PhysRevB.104.104301) (abstract)
Dynamic Behavior of Rotation Transmission Nano-System in Helium Environment: A Molecular Dynamics Study, P Zheng and WG Jiang and QH Qin and DS Li, MOLECULES, 26, 5199 (2021). (DOI: 10.3390/molecules26175199) (abstract)
Penetration and Displacement Behavior of N-2 in Porous Interlayer Structures Containing Water/Salt Component by Molecular Dynamics Simulation, ZB Jiang and LQ Sima and LS Qi and XG Wang and J Wang and ZP Leng and TP Zhao, MOLECULES, 26, 5168 (2021). (DOI: 10.3390/molecules26175168) (abstract)
Molecular Dynamics Research on the Impact of Vacancies on Cu Precipitation in BCC-Fe, HC Zhang and YL Chen and XF Wang and HR Li and YG Li, MATERIALS, 14, 5029 (2021). (DOI: 10.3390/ma14175029) (abstract)
Effects of Substrate Bias Voltage on Structure of Diamond-Like Carbon Films on AISI 316L Stainless Steel: A Molecular Dynamics Simulation Study, NT Do and VH Dinh and LV Lich and HH Dang-Thi and TG Nguyen, MATERIALS, 14, 4925 (2021). (DOI: 10.3390/ma14174925) (abstract)
Revealing extreme twin-boundary shear deformability in metallic nanocrystals, Q Zhu and LY Kong and HM Lu and QS Huang and YB Chen and Y Liu and W Yang and Z Zhang and F Sansoz and HF Zhou and JW Wang, SCIENCE ADVANCES, 7, eabe4758 (2021). (DOI: 10.1126/sciadv.abe4758) (abstract)
Load-bearing entanglements in polymer glasses, C Bukowski and TR Zhang and RA Riggleman and AJ Crosby, SCIENCE ADVANCES, 7, eabg9763 (2021). (DOI: 10.1126/sciadv.abg9763) (abstract)
Molecular Dynamics Simulation of Copper Nanofilm Self-Assembly on Silicon Substrate under Gas-Discharge Plasma Conditions, II Fairushin and AY Shemakhin and AA Khabir'yanova, HIGH ENERGY CHEMISTRY, 55, 399-401 (2021). (DOI: 10.1134/S0018143921050039) (abstract)
Robust self-gated-carriers enabling highly sensitive wearable temperature sensors, HJ Zhang and K Xu and YF Lu and HD Liu and WQ Han and Y Zhao and RZ Li and ZT Nie and F Xu and JX Zhu and W Huang, APPLIED PHYSICS REVIEWS, 8, 031416 (2021). (DOI: 10.1063/5.0059204) (abstract)
The Anomalous Behavior of Thermodynamic Parameters in the Three Widom Deltas of Carbon Dioxide-Ethanol Mixture, EI Mareev and AP Sviridov and VM Gordienko, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 9813 (2021). (DOI: 10.3390/ijms22189813) (abstract)
Effect of Graphene on Ice Polymorph, CB Zheng and H Lu and QM Xu and TY Liu and A Patil and JY Wu and R de Vries and H Zuilhof and ZS Zhang, CRYSTALS, 11, 1134 (2021). (DOI: 10.3390/cryst11091134) (abstract)
Molecular Dynamics and Machine Learning in Catalysts, WX Liu and Y Zhu and YQ Wu and C Chen and Y Hong and YA Yue and JC Zhang and B Hou, CATALYSTS, 11, 1129 (2021). (DOI: 10.3390/catal11091129) (abstract)
Effect of Strain Rate on Single Tau, Dimerized Tau and Tau-Microtubule Interface: A Molecular Dynamics Simulation Study, MI Khan and K Gilpin and F Hasan and KA Al Mahmud and A Adnan, BIOMOLECULES, 11, 1308 (2021). (DOI: 10.3390/biom11091308) (abstract)
The Effect of Enzymatic Crosslink Degradation on the Mechanics of the Anterior Cruciate Ligament: A Hybrid Multi-Domain Model, F Al Khatib and A Gouissem and A Eilaghi and M Adouni, APPLIED SCIENCES-BASEL, 11, 8580 (2021). (DOI: 10.3390/app11188580) (abstract)
Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation, TP Matson and CA Schuh, NANOMATERIALS, 11, 2360 (2021). (DOI: 10.3390/nano11092360) (abstract)
The Kokkos EcoSystem: Comprehensive Performance Portability for High Performance Computing, C Trott and L Berger-Vergiat and D Poliakoff and S Rajamanickam and D Lebrun-Grandie and J Madsen and N Al Awar and M Gligoric and G Shipman and G Womeldorff, COMPUTING IN SCIENCE & ENGINEERING, 23, 10-18 (2021). (DOI: 10.1109/MCSE.2021.3098509) (abstract)
Characterization of Cure Behavior in Epoxy Using Molecular Dynamics Simulation Compared with Dielectric Analysis and DSC, S Yan and W Verestek and H Zeizinger and S Schmauder, POLYMERS, 13, 3085 (2021). (DOI: 10.3390/polym13183085) (abstract)
Scalable Graphene Defect Prediction Using Transferable Learning, BW Zheng and ZY Zheng and GX Gu, NANOMATERIALS, 11, 2341 (2021). (DOI: 10.3390/nano11092341) (abstract)
Bayesian Data Assimilation of Temperature Dependence of Solid-Liquid Interfacial Properties of Nickel, Y Nagatsuma and M Ohno and T Takaki and Y Shibuta, NANOMATERIALS, 11, 2308 (2021). (DOI: 10.3390/nano11092308) (abstract)
Vibration Control of Diamond Nanothreads by Lattice Defect Introduction for Application in Nanomechanical Sensors, XW Lei and K Bando and JX Shi, NANOMATERIALS, 11, 2241 (2021). (DOI: 10.3390/nano11092241) (abstract)
Molecular Dynamics Study of Ion Transport in Polymer Electrolytes of All-Solid-State Li-Ion Batteries, T Mabuchi and K Nakajima and T Tokumasu, MICROMACHINES, 12, 1012 (2021). (DOI: 10.3390/mi12091012) (abstract)
Study on Lubrication Characteristics of C4-Alkane and Nanoparticle during Boundary Friction by Molecular Dynamics Simulation, X Zheng and LH Su and GY Deng and J Zhang and HT Zhu and AK Tieu, METALS, 11, 1464 (2021). (DOI: 10.3390/met11091464) (abstract)
Effect of Sputter Deposition on the Adhesion and Failure Behavior between Cu Film and Glassy Calcium Aluminosilicate: A Molecular Dynamics Study, H Park and S Lee, METALS, 11, 1365 (2021). (DOI: 10.3390/met11091365) (abstract)
Effects of SiO2 Contaminant on Thermo-Mechanical/Chemical Properties and Lubricity of PFPE Lubricants, S Rahman and D Purani and S Ali and CD Yeo, LUBRICANTS, 9, 90 (2021). (DOI: 10.3390/lubricants9090090) (abstract)
Theory and Practice of Coarse-Grained Molecular Dynamics of Biologically Important Systems, A Liwo and C Czaplewski and AK Sieradzan and AG Lipska and SA Samsonov and RK Murarka, BIOMOLECULES, 11, 1347 (2021). (DOI: 10.3390/biom11091347) (abstract)
The Role of Intermolecular Entanglements in the Formation of Nanosized Pores during Deformation of Polyethylene: Atomistic Modeling, MA Logunov and ND Orekhov, POLYMER SCIENCE SERIES A, 63, 591-599 (2021). (DOI: 10.1134/S0965545X21050096) (abstract)
Molecular dynamics simulation of pull-out Halloysite nanotube from polyurethane matrix, MH Pebdani and RE Miller, ADVANCES IN MECHANICAL ENGINEERING, 13, 16878140211044663 (2021). (DOI: 10.1177/16878140211044663) (abstract)
The Role of Grain Boundary Diffusion in the Solute Drag Effect, RK Koju and Y Mishin, NANOMATERIALS, 11, 2348 (2021). (DOI: 10.3390/nano11092348) (abstract)
Crack propagation mechanism of titanium nano-bicrystal: a molecular dynamics study, H Wang and Y Sun and BJ Qiao and XF Chen, EUROPEAN PHYSICAL JOURNAL B, 94, 194 (2021). (DOI: 10.1140/epjb/s10051-021-00199-4) (abstract)
An ultra-high sensitive ethanol sensor through amending surface- functionalized groups by novel acidic synthesis methods, XJ Min and WW Qin and X Zhang and JL Fan and XL Zhu and YL Zhu and X Wang and JW Qiu and Y Wang and XF Hu and MJ Wei and W Zhang, SENSORS AND ACTUATORS B-CHEMICAL, 347, 130654 (2021). (DOI: 10.1016/j.snb.2021.130654) (abstract)
A Molecular Dynamics Simulations Study of the Influence of Prestrain on the Pop-In Behavior and Indentation Size Effect in Cu Single Crystals, RG Xu and HX Song and YS Leng and S Papanikolaou, MATERIALS, 14, 5220 (2021). (DOI: 10.3390/ma14185220) (abstract)
Crystallisation and polymorph selection in active Brownian particles, FJ Moore and CP Royall and TB Liverpool and J Russo, EUROPEAN PHYSICAL JOURNAL E, 44, 121 (2021). (DOI: 10.1140/epje/s10189-021-00108-8) (abstract)
Ethylene Carbonate (EC)-Propyl Acetate (PA) Based Electrolyte for Low Temperature Performance of Li-Ion Rechargeable Batteries, H Nagano and H Kim and S Ikeda and S Miyoshi and M Watanabe and T Ishihara, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 94, 2202-2209 (2021). (DOI: 10.1246/bcsj.20210185) (abstract)
Molecular simulation of the diffusion mechanism of nanorods in cross- linked networks, BR Zhao and B Li and XH Shi, NANOSCALE, 13, 17404-17416 (2021). (DOI: 10.1039/d1nr05368j) (abstract)
Layering misalignment and negative temperature dependence of interfacial free energy of B2-liquid interfaces in a glass forming system, L Wang and JJ Hoyt, ACTA MATERIALIA, 219, 117259 (2021). (DOI: 10.1016/j.actamat.2021.117259) (abstract)
Probability distribution for heat exchange in plastic deformation, W Dednam and MJ Caturla and AE Botha and E SanFabian and JA Miralles and E Louis, PHYSICAL REVIEW E, 104, 034101 (2021). (DOI: 10.1103/PhysRevE.104.034101) (abstract)
Carbon nanotube arrays as monolayer nanoscale membrane for enhanced desalination, TZ Wang and HF Jiang and XY Shao and JX Pei and H Zheng and XJ Hu, DESALINATION AND WATER TREATMENT, 234, 333-347 (2021). (DOI: 10.5004/dwt.2021.27638) (abstract)
Molecular Dynamics Study on Uniaxial Compression Transformation of Magnesium Alloy, QH Yang and C Xue and ZB Chu and YG Li and LF Ma, NANO, 16, 2150118 (2021). (DOI: 10.1142/S1793292021501186) (abstract)
The effect of B2O3 on the structure and properties of titanium slag melt by molecular dynamics simulations, HL Fan and RX Wang and ZF Xu and HM Duan and DF Chen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 15, 1046-1058 (2021). (DOI: 10.1016/j.jmrt.2021.08.032) (abstract)
Morphological study of the rainbow scattering of protons by graphene, M Cosic and M Hadzijojic and S Petrovic and R Rymzhanov, CHAOS, 31, 093115 (2021). (DOI: 10.1063/5.0059093) (abstract)
Anomalous strain effect on the thermal conductivity of low-buckled two- dimensional silicene, B Ding and XY Li and WX Zhou and G Zhang and HJ Gao, NATIONAL SCIENCE REVIEW, 8, nwaa220 (2021). (DOI: 10.1093/nsr/nwaa220) (abstract)
On the yielding of a point-defect-rich model crystal under shear: insights from molecular dynamics simulations, GP Shrivastav and G Kahl, SOFT MATTER, 17, 8536-8552 (2021). (DOI: 10.1039/d1sm00662b) (abstract)
Nucleating a Different Coordination in a Crystal under Pressure: A Study of the B1-B2 Transition in NaCl by Metadynamics, M Badin and R Martonak, PHYSICAL REVIEW LETTERS, 127, 105701 (2021). (DOI: 10.1103/PhysRevLett.127.105701) (abstract)
Mode-Selective Vibrational Energy Transfer Dynamics in 1,3,5-Trinitroperhydro-1,3,5-triazine (RDX) Thin Films, NC Cole- Filipiak and R Knepper and M Wood and K Ramasesha, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 7788-7802 (2021). (DOI: 10.1021/acs.jpca.1c04800) (abstract)
Revisiting Cation Complexation and Hydrogen Bonding of Single-Chain Polyguluronate Alginate, ZJ Li and S Srebnik and OJ Rojas, BIOMACROMOLECULES, 22, 4027-4036 (2021). (DOI: 10.1021/acs.biomac.1c00840) (abstract)
Role of steric repulsions on the precipitation kinetics and the structure of calcium-silicate-hydrate gels, A Yadav and NMA Krishnan, SOFT MATTER, 17, 8902-8914 (2021). (DOI: 10.1039/d1sm00838b) (abstract)
Elucidation of thermo-mechanical properties of silicon nanowires from a molecular dynamics perspective, F Hasheminia and Y Bahari and A Rajabpour and S Arabha, COMPUTATIONAL MATERIALS SCIENCE, 200, 110821 (2021). (DOI: 10.1016/j.commatsci.2021.110821) (abstract)
{1012} Twin interface structure and energetics in HCP materials, G Gengor and ASK Mohammed and H Sehitoglu, ACTA MATERIALIA, 219, 117256 (2021). (DOI: 10.1016/j.actamat.2021.117256) (abstract)
Crystal Structure Prediction as a Tool for Identifying Components of Disordered Structures from Powder Diffraction: A Case Study of Benzamide II, EJ Chan and AG Shtukenberg and ME Tuckerman and B Kahr, CRYSTAL GROWTH & DESIGN, 21, 5544-5557 (2021). (DOI: 10.1021/acs.cgd.1c00261) (abstract)
Glass transition of ion-containing polymer melts in bulk and thin films, W Li and MO de la Cruz, SOFT MATTER, 17, 8420-8433 (2021). (DOI: 10.1039/d1sm01098k) (abstract)
Film Thickness and Composition Effects in Symmetric Ternary Block Copolymer/Homopolymer Blend Films: Domain Spacing and Orientation, K Toth and S Bae and CO Osuji and KG Yager and GS Doerk, MACROMOLECULES, 54, 7970-7986 (2021). (DOI: 10.1021/acs.macromol.1c01032) (abstract)
Microbial production of megadalton titin yields fibers with advantageous mechanical properties, CH Bowen and CJ Sargent and A Wang and YG Zhu and XY Chang and JY Li and XY Mu and JM Galazka and YS Jun and S Keten and FZ Zhang, NATURE COMMUNICATIONS, 12, 5182 (2021). (DOI: 10.1038/s41467-021-25360-6) (abstract)
Chirality, temperature, and vacancy effects on mechanical behavior of monolayer zinc-sulfide, ASMJ Islam and MS Hasan and MS Islam and J Park, COMPUTATIONAL MATERIALS SCIENCE, 200, 110824 (2021). (DOI: 10.1016/j.commatsci.2021.110824) (abstract)
Thermal conductivity of molten alkali halides: The phenomenology and molecular dynamic simulations, DO Zakiryanov and NK Tkachev, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 181, 121863 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121863) (abstract)
Microstructure and catalytic properties of Fe3O4/BN, Fe3O4(Pt)/BN, and FePt/BN heterogeneous nanomaterials in CO2 hydrogenation reaction: Experimental and theoretical insights, AS Konopatsky and KL Firestein and ND Evdokimenko and AL Kustov and VS Baidyshev and IV Chepkasov and ZI Popov and AT Matveev and IV Shetinin and DV Leybo and IN Volkov and AM Kovalskii and D Golberg and DV Shtansky, JOURNAL OF CATALYSIS, 402, 130-142 (2021). (DOI: 10.1016/j.jcat.2021.08.026) (abstract)
Thermal self-synchronization of nano-objects, ZW Zhang and YY Guo and M Bescond and J Chen and M Nomura and S Volz, JOURNAL OF APPLIED PHYSICS, 130, 084301 (2021). (DOI: 10.1063/5.0058252) (abstract)
Molecular level insight into the solvation of cellulose in deep eutectic solvents, V Alizadeh and B Kirchner, JOURNAL OF CHEMICAL PHYSICS, 155, 084501 (2021). (DOI: 10.1063/5.0058333) (abstract)
Molecular dynamics-guided material model for the simulation of shock- induced pore collapse in beta- octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (beta-HMX), P Das and P Zhao and D Perera and T Sewell and HS Udaykumar, JOURNAL OF APPLIED PHYSICS, 130, 085901 (2021). (DOI: 10.1063/5.0056560) (abstract)
Thermal decomposition mechanisms of LLM-105/HTPB plastic-bonded explosive: ReaxFF-lg molecular dynamics simulations, QH Lan and HG Zhang and YX Ni and J Chen and HY Wang, JOURNAL OF ENERGETIC MATERIALS (2021). (DOI: 10.1080/07370652.2021.1968071) (abstract)
Ultrasensitive Detection of Dopamine, IL-6 and SARS-CoV-2 Proteins on Crumpled Graphene FET Biosensor, MT Hwang and I Park and M Heiranian and A Taqieddin and SY You and V Faramarzi and AA Pak and AM Zande and NR Aluru and R Bashir, ADVANCED MATERIALS TECHNOLOGIES, 6, 2100712 (2021). (DOI: 10.1002/admt.202100712) (abstract)
Influence of chain stiffness on semiflexible polymer melts in two dimensions via molecular dynamics simulation, JM Kim, MOLECULAR SIMULATION, 47, 1290-1298 (2021). (DOI: 10.1080/08927022.2021.1970155) (abstract)
Two-phase solid/liquid mixture of water/carbon nanotubes at the equilibration phase of atomic structures: Atomic value effects in a microchannel using the molecular dynamics method, M Naderi and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 339, 116820 (2021). (DOI: 10.1016/j.molliq.2021.116820) (abstract)
Effect of configuration-dependent multi-body forces on interconversion kinetics of a chiral tetramer model, ND Petsev and FH Stillinger and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 155, 084105 (2021). (DOI: 10.1063/5.0060266) (abstract)
Strain rate-dependent tensile response of glassy silicon nanowires studied by accelerated atomistic simulations, YM Zhang and PH Cao and BH Deng and LP Huang and YF Shi, JOURNAL OF APPLIED PHYSICS, 130, 085105 (2021). (DOI: 10.1063/5.0060136) (abstract)
Role of a nanoparticle network in polymer mechanical reinforcement: insights from molecular dynamics simulations, X Li and ZW Li and JX Shen and ZJ Zheng and J Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 21797-21807 (2021). (DOI: 10.1039/d1cp03153h) (abstract)
Molecular dynamics modeling and simulation of silicon dioxide-low salinity water nanofluid for enhanced oil recovery, AF Firooz and A Hashemi and G Zargar and Y Tamsilian, JOURNAL OF MOLECULAR LIQUIDS, 339, 116834 (2021). (DOI: 10.1016/j.molliq.2021.116834) (abstract)
Negative interlayer shear effect on a double-layered van der Waals material resonator, JC Zhang and RM Liu and LF Wang, PHYSICAL REVIEW B, 104, 085437 (2021). (DOI: 10.1103/PhysRevB.104.085437) (abstract)
Rheological mechanism of polymer nanocomposites filled with spherical nanoparticles: Insight from molecular dynamics simulation, HX Li and HY Wu and WF Zhang and XY Zhao and LQ Zhang and YY Gao, POLYMER, 231, 124129 (2021). (DOI: 10.1016/j.polymer.2021.124129) (abstract)
Multiscale study on the mechanical behaviour of catalyst layer under tensile and humidity cyclic loading, C Feng and KN Qu and J Zheng and PW Ming, COMPOSITE STRUCTURES, 276, 114571 (2021). (DOI: 10.1016/j.compstruct.2021.114571) (abstract)
Effect of interfacial structures on phonon transport across atomically precise Si/Al heterojunctions, ZX Lu and NP Smith and MP Prange and RA Bunker and JL Orrell and AM Chaka, PHYSICAL REVIEW MATERIALS, 5, 086002 (2021). (DOI: 10.1103/PhysRevMaterials.5.086002) (abstract)
Direct observation of ultrafast hydrogen bond strengthening in liquid water, J Yang and R Dettori and JPF Nunes and NH List and E Biasin and M Centurion and ZJ Chen and AA Cordones and DP Deponte and TF Heinz and ME Kozina and K Ledbetter and MF Lin and AM Lindenberg and MAZ Mo and A Nilsson and XZ Shen and TJA Wolf and D Donadio and KJ Gaffney and TJ Martinez and XJ Wang, NATURE, 596, 531-+ (2021). (DOI: 10.1038/s41586-021-03793-9) (abstract)
Bifurcation of nanoscale thermolubric friction behavior for sliding on MoS2, KR Hasz and MR Vazirisereshk and A Martini and RW Carpick, PHYSICAL REVIEW MATERIALS, 5, 083607 (2021). (DOI: 10.1103/PhysRevMaterials.5.083607) (abstract)
Spatial correlations of entangled polymer dynamics, JH Ma and JMY Carrillo and C Do and WR Chen and P Falus and ZQ Shen and K Hong and BG Sumpter and YY Wang, PHYSICAL REVIEW E, 104, 024503 (2021). (DOI: 10.1103/PhysRevE.104.024503) (abstract)
Molecular dynamics study on the relationship between phase transition mechanism and loading direction of AZ31, QH Yang and C Xue and ZB Chu and YG Li and LF Ma and H Gao, SCIENTIFIC REPORTS, 11, 17229 (2021). (DOI: 10.1038/s41598-021-96469-3) (abstract)
NaP1 zeolite membranes with high selectivity for water-alcohol pervaporation, JC Guo and CL Zou and CY Chiang and TA Chang and JJ Chen and LC Lin and DY Kang, JOURNAL OF MEMBRANE SCIENCE, 639, 119762 (2021). (DOI: 10.1016/j.memsci.2021.119762) (abstract)
Energy-Based Interface Detection for Phase Change Processes of Monatomic Fluids in Nanoconfinements, M Ozsipahi and Y Akkus and CT Nguyen and A Beskok, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 8397-8403 (2021). (DOI: 10.1021/acs.jpclett.1c02517) (abstract)
Revealing the medium-range structure of glassy silica using force- enhanced atomic refinement, Q Zhou and Y Shi and BH Deng and T Du and LJ Guo and MM Smedskjaer and M Bauchy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 573, 121138 (2021). (DOI: 10.1016/j.jnoncrysol.2021.121138) (abstract)
Molecular Dynamics Simulations on the Entrance of Methane and p-Xylene into ZSM-5 Zeolite, MC Zhao and WL Huang and W Ge, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 60, 13358-13367 (2021). (DOI: 10.1021/acs.iecr.1c01611) (abstract)
Multiscale Investigation of the Diffusion Mechanism within the Solid- Electrolyte Interface Layer: Coupling Quantum Mechanics, Molecular Dynamics, and Macroscale Mathematical Modeling, A Lanjan and Z Moradi and S Srinivasan, ACS APPLIED MATERIALS & INTERFACES, 13, 42220-42229 (2021). (DOI: 10.1021/acsami.1c12322) (abstract)
Effect of Oxygen Plasma Treatment on the Structure and Mechanical Properties of Bilayer Graphene Studied by Molecular Dynamics Simulation, JC Chen and JY Pei and HY Zhao, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 19345-19352 (2021). (DOI: 10.1021/acs.jpcc.1c02610) (abstract)
Role of nanotube chirality on the mechanical characteristics of pillared graphene, YW Lin and K Xu and XZ Cao and ZS Zhang and JY Wu, MECHANICS OF MATERIALS, 162, 104035 (2021). (DOI: 10.1016/j.mechmat.2021.104035) (abstract)
Prediction and optimization of the thermal transport in hybrid carbon- boron nitride honeycombs using machine learning, Y Du and PH Ying and J Zhang, CARBON, 184, 492-503 (2021). (DOI: 10.1016/j.carbon.2021.08.035) (abstract)
The effect of inorganic salt on the mechanical properties of montmorillonite and its mechanism: A molecular dynamics study, ZF Han and Y Cui and Q Meng and MC He and XH Yan, CHEMICAL PHYSICS LETTERS, 781, 138982 (2021). (DOI: 10.1016/j.cplett.2021.138982) (abstract)
Overview of the Adsorption and Transport Properties of Water, Ions, Carbon Dioxide, and Methane in Swelling Clays, AKN Nair and RH Cui and SY Sun, ACS EARTH AND SPACE CHEMISTRY, 5, 2599-2611 (2021). (DOI: 10.1021/acsearthspacechem.1c00160) (abstract)
Electrochemical adsorption of hydrogen on mixed Pd2Pt nanostructures, E Schulte and E Santos and P Quaino, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 344001 (2021). (DOI: 10.1088/1361-648X/ac06f1) (abstract)
Subsize Pt-based intermetallic compound enables long-term cyclic mass activity for fuel-cell reduction, H Cheng and RJ Gui and H Yu and C Wang and S Liu and HF Liu and TP Zhou and N Zhang and XS Zheng and WS Chu and Y Lin and HA Wu and CZ Wu and Y Xie, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2104026118 (2021). (DOI: 10.1073/pnas.2104026118) (abstract)
Effect of the atomic construction and preparation procedure on the deformation behaviour of CuZr metallic glasses, N Amigo, MOLECULAR SIMULATION, 47, 1250-1257 (2021). (DOI: 10.1080/08927022.2021.1967345) (abstract)
Database-driven semigrand canonical Monte Carlo method: Application to segregation isotherm on defects in alloys, RP Campos and S Shinzato and A Ishii and S Nakamura and S Ogata, PHYSICAL REVIEW E, 104, 025310 (2021). (DOI: 10.1103/PhysRevE.104.025310) (abstract)
Unveiling nucleation dynamics by seeded and spontaneous crystallization in supercooled liquids, L Separdar and JP Rino and ED Zanotto, COMPUTATIONAL MATERIALS SCIENCE, 199, 110802 (2021). (DOI: 10.1016/j.commatsci.2021.110802) (abstract)
Ab Initio Simulations of Poorly and Well Equilibrated (CH3CN)(n)(-) Cluster Anions: Assigning Experimental Photoelectron Peaks to Surface- Bound Electrons and Solvated Monomer and Dimer Anions, WA Narvaez and BJ Schwartz, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 7685-7693 (2021). (DOI: 10.1021/acs.jpca.1c05855) (abstract)
Combining ReaxFF Simulations and Experiments to Evaluate the Structure- Property Characteristics of Polymeric Binders in Si-Based Li-Ion Batteries, M Bhati and QA Nguyen and SL Biswal and TP Senftle, ACS APPLIED MATERIALS & INTERFACES, 13, 41956-41967 (2021). (DOI: 10.1021/acsami.1c08484) (abstract)
Strain Hardening in Graphene Foams under Shear, T Yang and C Wang and ZB Wu, ACS OMEGA, 6, 22780-22790 (2021). (DOI: 10.1021/acsomega.1c03127) (abstract)
In-plane thermal conductivity of multi-walled carbon nanotube yarns under mechanical loading, B Goh and KJ Kim and CL Park and ES Kim and SH Kim and J Choi, CARBON, 184, 452-462 (2021). (DOI: 10.1016/j.carbon.2021.08.047) (abstract)
Hydrophobic-to-hydrophilic affinity change of sub-monolayer water molecules at water-graphene interfaces, R Seki and H Takamatsu and Y Suzuki and Y Oya and T Ohba, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 628, 127393 (2021). (DOI: 10.1016/j.colsurfa.2021.127393) (abstract)
Intrinsic kink deformation in nanocellulose, YZ Hou and ZZ He and YB Zhu and HA Wu, CARBOHYDRATE POLYMERS, 273, 118578 (2021). (DOI: 10.1016/j.carbpol.2021.118578) (abstract)
Anomalous elasticity and plastic screening in amorphous solids, A Lemaitre and C Mondal and M Moshe and I Procaccia and S Roy and K Screiber-Re'em, PHYSICAL REVIEW E, 104, 024904 (2021). (DOI: 10.1103/PhysRevE.104.024904) (abstract)
Flat bands, electron interactions, and magnetic order in magic-angle mono-trilayer graphene, ZAH Goodwin and L Klebl and V Vitale and X Liang and V Gogtay and X van Gorp and DM Kennes and AA Mostofi and J Lischner, PHYSICAL REVIEW MATERIALS, 5, 084008 (2021). (DOI: 10.1103/PhysRevMaterials.5.084008) (abstract)
Improved Al-Mg alloy surface segregation predictions with a machine learning atomistic potential, CM Andolina and JG Wright and N Das and WA Saidi, PHYSICAL REVIEW MATERIALS, 5, 083804 (2021). (DOI: 10.1103/PhysRevMaterials.5.083804) (abstract)
Evolution of the structure and mechanical performance of Cansas-II SiC fibres after thermal treatment, XH Chen and ZG Sun and XM Niu and J Bian and YD Song and JC Liu, CERAMICS INTERNATIONAL, 47, 27217-27229 (2021). (DOI: 10.1016/j.ceramint.2021.06.144) (abstract)
Predicted Properties of Active Catalyst Sites on Amorphous Silica: Impact of Silica Preoptimization Protocol, C Vandervelden and A Jystad and B Peters and M Caricato, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 60, 12834-12846 (2021). (DOI: 10.1021/acs.iecr.1c01849) (abstract)
Electrical conductivity of porous binary powder mixtures, MA Cooper and WW Erikson and MS Oliver, MECHANICS OF MATERIALS, 162, 104026 (2021). (DOI: 10.1016/j.mechmat.2021.104026) (abstract)
Role of Surface Templating on Ice Nucleation Efficiency on a Silver Iodide Surface, Z Liu and C Li and EC Goonetilleke and Y Cui and XH Huang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18857-18865 (2021). (DOI: 10.1021/acs.jpcc.1c01113) (abstract)
Reflection and transmission of an incident solitary wave at an interface of a binary complex plasma in a microgravity condition, XR Hong and W Sun and M Schwabe and CR Du and WS Duan, PHYSICAL REVIEW E, 104, 025206 (2021). (DOI: 10.1103/PhysRevE.104.025206) (abstract)
Continuous Water Filling in a Graphene Nanochannel: A Molecular Dynamics Study, Z Chen and JW Yang and CP Ma and K Zhou and SP Jiao, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9824-9833 (2021). (DOI: 10.1021/acs.jpcb.1c05658) (abstract)
Molecular Origins of Deformation in Amorphous Methane Hydrates, PQ Cao, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9811-9823 (2021). (DOI: 10.1021/acs.jpcb.1c03777) (abstract)
Effect of Anisotropy of Potassium Dihydrogen Phosphate Crystals on Its Deformation Mechanisms Subjected to Nanoindentation, SY Yang and LC Zhang and ZH Wu, ACS APPLIED MATERIALS & INTERFACES, 13, 41351-41360 (2021). (DOI: 10.1021/acsami.1c12349) (abstract)
MD simulation of hundred-billion-metal-atom cascade collision on Sunway Taihulight, GS Chu and Y Li and RC Zhao and S Ren and W Yang and XF He and CJ Hu and J Wang, COMPUTER PHYSICS COMMUNICATIONS, 269, 108128 (2021). (DOI: 10.1016/j.cpc.2021.108128) (abstract)
Art of Architecture: Efficient Transport through Solvent-Filled Metal- Organic Frameworks Regulated by Topology, R Wang and BC Bukowski and JX Duan and JY Sui and RQ Snurr and JT Hupp, CHEMISTRY OF MATERIALS, 33, 6832-6840 (2021). (DOI: 10.1021/acs.chemmater.1c01536) (abstract)
What Determines the Electrochemical Properties of Nitrogenated Amorphous Carbon Thin Films?, J Etula and N Wester and T Liljestrom and S Sainio and T Palomaki and K Arstila and T Sajavaara and J Koskinen and MA Caro and T Laurila, CHEMISTRY OF MATERIALS, 33, 6813-6824 (2021). (DOI: 10.1021/acs.chemmater.1c01519) (abstract)
Molecular insights into the separation mechanism of imidazole-based ionic liquid supported membranes, T Wan and LX Zhou and K Gong and KY Zhang and J Zhang and X Wang and YG Yan, JOURNAL OF MOLECULAR LIQUIDS, 340, 117173 (2021). (DOI: 10.1016/j.molliq.2021.117173) (abstract)
The Molecular dynamics study of atomic Management and thermal behavior of Al-Water Nanofluid: A two phase unsteady simulation, YH Shi and S Allahyari and SM Sajadi and MA Alazwari and P Firouzi and NH Abu-Hamdeh and F Ghaemi and D Baleanu and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 340, 117286 (2021). (DOI: 10.1016/j.molliq.2021.117286) (abstract)
Structure and dynamics of aromatic and alkyl substituted Imidazolium- based ionic liquids, VH Paschoal and MCC Ribeiro, JOURNAL OF MOLECULAR LIQUIDS, 340, 117285 (2021). (DOI: 10.1016/j.molliq.2021.117285) (abstract)
A molecular dynamics simulation of Ti-TiN multilayer deposition on FeCrNi(001) alloy substrate, H Amini and P Gholizadeh and E Poursaeidi and J Davoodi, VACUUM, 193, 110519 (2021). (DOI: 10.1016/j.vacuum.2021.110519) (abstract)
Molecular Dynamics Simulations of the Thermally and Stress-Activated Glide of a < 0001 >{1(1)over-bar00} Screw Dislocation in AlN, YT Zhao and QK Wang and Z Li and DY Fu and G Zhang and JS Wu and ZM Ren, CRYSTAL GROWTH & DESIGN, 21, 5614-5620 (2021). (DOI: 10.1021/acs.cgd.1c00428) (abstract)
Does mesoscopic elasticity control viscous slowing down in glassforming liquids?, G Kapteijns and D Richard and E Bouchbinder and TB Schroder and JC Dyre and E Lerner, JOURNAL OF CHEMICAL PHYSICS, 155, 074502 (2021). (DOI: 10.1063/5.0051193) (abstract)
AENET-LAMMPS and AENET-TINKER: Interfaces for accurate and efficient molecular dynamics simulations with machine learning potentials, MS Chen and T Morawietz and H Mori and TE Markland and N Artrith, JOURNAL OF CHEMICAL PHYSICS, 155, 074801 (2021). (DOI: 10.1063/5.0063880) (abstract)
A modified nudged elastic band algorithm with adaptive spring lengths, D Mandelli and M Parrinello, JOURNAL OF CHEMICAL PHYSICS, 155, 074103 (2021). (DOI: 10.1063/5.0059593) (abstract)
Atomistic simulations of effects of Zr solute and loading mode on mechanical behavior of nanocrystalline Cu, CD Wu and HX Li, JOURNAL OF APPLIED PHYSICS, 130, 075102 (2021). (DOI: 10.1063/5.0055939) (abstract)
A nanoscale study of size scale, strain rate, temperature, and stress state effects on damage and fracture of polyethylene, AL Bowman and S Mun and BD Huddleston and SR Gwaltney and MI Baskes and MF Horstemeyer, MECHANICS OF MATERIALS, 161, 104008 (2021). (DOI: 10.1016/j.mechmat.2021.104008) (abstract)
Spalling fracture of Ni/Al nanolaminates influenced by chemical reaction, X Tian and MZ Xiang and JZ Cui and GY Ji and ZJ Fu, JOURNAL OF APPLIED PHYSICS, 130, 075103 (2021). (DOI: 10.1063/5.0056596) (abstract)
Frictional characteristics of graphene layers with embedded nanopores, MJ Tong and Y Jiang and LY Wang and CY Wang and C Tang, NANOTECHNOLOGY, 32, 345701 (2021). (DOI: 10.1088/1361-6528/ac002b) (abstract)
Microscopic deformation mechanism and main influencing factors of carbon nanotube coated graphene foams under uniaxial compression, S Wang and C Wang and MB Khan and SH Chen, NANOTECHNOLOGY, 32, 345704 (2021). (DOI: 10.1088/1361-6528/ac020c) (abstract)
Evaluation of Methods for Viscosity Simulations of Lubricants at Different Temperatures and Pressures: A Case Study on PAO-2, D Mathas and W Holweger and M Wolf and C Bohnert and V Bakolas and J Procelewska and L Wang and S Bair and CK Skylaris, TRIBOLOGY TRANSACTIONS, 64, 1138-1148 (2021). (DOI: 10.1080/10402004.2021.1922790) (abstract)
Reactive molecular dynamics simulation in the early stage of naphthalene carbonisation, HY Yang and LX Wang and H Zhou and H Song and CL Wang and Q Ren and QM Fan, MOLECULAR SIMULATION, 47, 1282-1289 (2021). (DOI: 10.1080/08927022.2021.1967950) (abstract)
Coulombic effect on permeation of CO2 in metal-organic framework membranes, TH Hung and XP Deng and Q Lyu and LC Lin and DY Kang, JOURNAL OF MEMBRANE SCIENCE, 639, 119742 (2021). (DOI: 10.1016/j.memsci.2021.119742) (abstract)
Interior Melting of Rapidly Heated Gold Nanoparticles, JX Chen and XF Fan and JL Liu and CZ Gu and YF Shi and WT Zheng and DJ Singh, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 8170-8177 (2021). (DOI: 10.1021/acs.jpclett.1c02081) (abstract)
Molecular Interactions and Layer Stacking Dictate Covalent Organic Framework Effective Pore Size, PHH Duong and YK Shin and VA Kuehl and MM Afroz and JO Hoberg and B Parkinson and ACT van Duin and KD Li-Oakey, ACS APPLIED MATERIALS & INTERFACES, 13, 42164-42175 (2021). (DOI: 10.1021/acsami.1c10866) (abstract)
A molecular dynamics study of displacement cascades and radiation induced amorphization in Li2TiO3, DR Sahoo and P Chaudhuri and N Swaminathan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110783 (2021). (DOI: 10.1016/j.commatsci.2021.110783) (abstract)
Mechanism for anisotropic ejection of atoms from fcc (100) metal surface by low-energy argon ion bombardment: Molecular dynamics simulation, G Zhu and WY Liu and ZY Gan and BJ Xiao, VACUUM, 193, 110524 (2021). (DOI: 10.1016/j.vacuum.2021.110524) (abstract)
The effect of temperature and cascade collision on thermal conductivity of 3C-SiC: A molecular dynamics study, Q Wang and N Gui and XL Huang and XT Yang and JY Tu and SY Jiang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 180, 121822 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121822) (abstract)
Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions, L Alzate-Vargas and SM Blau and EWC Spotte-Smith and S Allu and KA Persson and JL Fattebert, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18588-18596 (2021). (DOI: 10.1021/acs.jpcc.1c04149) (abstract)
CAN: A new program to streamline preparation of molecular coordinate files for molecular dynamics simulations, JA Parkman and CA Barksdale and DJ Michaelis, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 2031-2035 (2021). (DOI: 10.1002/jcc.26729) (abstract)
Thermal fluctuations and carrier localization induced by dynamic disorder in MAPbI(3) described by first-principles based tight-binding model, DJ Abramovitch and WA Saidi and LZ Tan, PHYSICAL REVIEW MATERIALS, 5, 085404 (2021). (DOI: 10.1103/PhysRevMaterials.5.085404) (abstract)
Kust-I: a high-performance two-dimensional graphene-based material for seawater desalination, XH Yu and JC Hou and HJ Wu and J Rong and X Wang and K Xu and J Feng, JOURNAL OF MATERIALS CHEMISTRY A, 9, 21158-21166 (2021). (DOI: 10.1039/d1ta05322a) (abstract)
Molecular Origin of Wettability Alteration of Subsurface Porous Media upon Gas Pressure Variations, TA Ho and YF Wang, ACS APPLIED MATERIALS & INTERFACES, 13, 41330-41338 (2021). (DOI: 10.1021/acsami.1c11540) (abstract)
Design and Fabrication of a Sandwichlike Zn/Cu/Al-Zr Coating for Superior Anticorrosive Protection Performance of ZM5 Mg Alloy, LM Chen and Y Yang and GX Wang and YL Wang and SO Adede and M Zhang and CS Jiao and D Wang and DS Yan and YB Liu and DJ Chen and WB Wang, ACS APPLIED MATERIALS & INTERFACES, 13, 41120-41130 (2021). (DOI: 10.1021/acsami.1c11920) (abstract)
Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets, F Molaei and MZ Dehaghani and A Salmankhani and S Fooladpanjeh and SM Sajadi and ME Safa and O Abida and S Habibzadeh and AH Mashhadzadeh and MR Saeb, COMPUTATIONAL MATERIALS SCIENCE, 200, 110770 (2021). (DOI: 10.1016/j.commatsci.2021.110770) (abstract)
Defect accumulation and evolution in refractory multi-principal element alloys, SJ Zhao and YX Xiong and SH Ma and J Zhang and BA Xu and JJ Kai, ACTA MATERIALIA, 219, 117233 (2021). (DOI: 10.1016/j.actamat.2021.117233) (abstract)
Investigation of vibrational manner of carbon nanotubes in the vicinity of ultrasonic argon flow using molecular dynamics simulation, I Karami and SA Eftekhari and D Toghraie, SCIENTIFIC REPORTS, 11, 16912 (2021). (DOI: 10.1038/s41598-021-96328-1) (abstract)
The study of water wettability on solid surfaces by molecular dynamics simulation, YH Yu and XW Xu and JP Liu and YH Liu and WH Cai and JX Chen, SURFACE SCIENCE, 714, 121916 (2021). (DOI: 10.1016/j.susc.2021.121916) (abstract)
Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations, SPK Pathirannahalage and N Meftahi and A Elbourne and ACG Weiss and CF McConville and A Padua and DA Winkler and MC Gomes and TL Greaves and TC Le and QA Besford and AJ Christofferson, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 4521-4536 (2021). (DOI: 10.1021/acs.jcim.1c00794) (abstract)
Molecular simulation of adsorption thermodynamics and dynamics behavior of GOs at air-water interface, SY Gu and K Chen and YZ Jin and XN Yang, MOLECULAR SIMULATION, 47, 1273-1281 (2021). (DOI: 10.1080/08927022.2021.1967347) (abstract)
Capillary method and molecular dynamics study of the diffusion and molecular structures of vanadium(IV)-ligand complexes, T Wu and ZL Geng and Q Shen and YH Guo and JH Lan, JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY, 329, 1537-1544 (2021). (DOI: 10.1007/s10967-021-07898-3) (abstract)
Research on homogeneous nucleation and microstructure evolution of aluminium alloy melt, L Zhan and MZ Wu and XG Qin, ROYAL SOCIETY OPEN SCIENCE, 8, 210501 (2021). (DOI: 10.1098/rsos.210501) (abstract)
Molecular-Dynamics Simulations on Nanoindentation of Graphene-Diamond Composite Superstructures in Interlayer-Bonded Twisted Bilayer Graphene: Implications for Mechanical Metamaterials, MX Chen and A Weerasinghe and AR Muniz and A Ramasubramaniam and D Maroudas, ACS APPLIED NANO MATERIALS, 4, 8611-8625 (2021). (DOI: 10.1021/acsanm.1c02236) (abstract)
Robust Superlubricity and Moire Lattice's Size Dependence on Friction between Graphdiyne Layers, XP Ruan and JQ Shi and XM Wang and WY Wang and XL Fan and F Zhou, ACS APPLIED MATERIALS & INTERFACES, 13, 40901-40908 (2021). (DOI: 10.1021/acsami.1c09970) (abstract)
Numerical simulation of the primary displacement damage in GaAs1-xNx with low nitrogen atomic content, TX Jia and ZJ Wang and YY Xue and QL Jiao and X Yang and X Nie and SK Lai and WY Ma and BP He and MB Liu, COMPUTATIONAL MATERIALS SCIENCE, 200, 110765 (2021). (DOI: 10.1016/j.commatsci.2021.110765) (abstract)
Multiscale modelling of graphene sheet and its application in laminated composites, Y Wang and KM Niu and Y Wu, COMPOSITE STRUCTURES, 276, 114416 (2021). (DOI: 10.1016/j.compstruct.2021.114416) (abstract)
Effect of Cooling Rate on the Phase Formation of AlCoCrFeNi High- Entropy Alloy, P Sreeramagiri and A Roy and G Balasubramanian, JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 42, 772-780 (2021). (DOI: 10.1007/s11669-021-00918-5) (abstract)
In situ three-dimensional spider web construction and mechanics, IS Su and N Narayanan and MA Logrono and K Guo and A Bisshop and R Muhlethaler and T Saraceno and MJ Buehler, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2101296118 (2021). (DOI: 10.1073/pnas.2101296118) (abstract)
Liquid-Liquid Critical Point in Phosphorus, MY Yang and T Karmakar and M Parrinello, PHYSICAL REVIEW LETTERS, 127, 080603 (2021). (DOI: 10.1103/PhysRevLett.127.080603) (abstract)
Controlled Organization of Inorganic Materials Using Biological Molecules for Activating Therapeutic Functionalities, M Chandler and B Minevich and B Roark and M Viard and MB Johnson and MH Rizvi and TA Deaton and S Kozlov and M Panigaj and JB Tracy and YG Yingling and O Gang and KA Afonin, ACS APPLIED MATERIALS & INTERFACES, 13, 39030-39041 (2021). (DOI: 10.1021/acsami.1c09230) (abstract)
High-Speed Atomic Force Microscopy of the Structure and Dynamics of Calcite Nanoscale Etch Pits, K Miyata and K Takeuchi and Y Kawagoe and P Spijker and J Tracey and AS Foster and T Fukuma, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 8039-8045 (2021). (DOI: 10.1021/acs.jpclett.1c02088) (abstract)
Behaviors of NaCl Ions Intruding into Methane Hydrate under a Static Electric Field, KH Li and BB Chen and MJ Yang and YC Song and LL Jiang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18483-18493 (2021). (DOI: 10.1021/acs.jpcc.1c04691) (abstract)
Vesicle deformation and division induced by flip-flops of lipid molecules, N Urakami and Y Sakuma and T Chiba and M Imai, SOFT MATTER, 17, 8434-8445 (2021). (DOI: 10.1039/d1sm00847a) (abstract)
Temperature- and Defect-Induced Uniaxial Tensile Mechanical Behaviors and the Fracture Mechanism of Two-Dimensional Silicon Germanide, ASMJ Islam and MS Akbar and MS Islam and J Park, ACS OMEGA, 6, 21861-21871 (2021). (DOI: 10.1021/acsomega.1c01691) (abstract)
Thermoconformational Behavior of Cellulose Nanofiber Films as a Device Substrate and Their Superior Flexibility and Durability to Glass, V Pakharenko and S Mukherjee and OAT Dias and C Wu and J Manion and CV Singh and D Seferos and J Tjong and K Oksman and M Sain, ACS APPLIED MATERIALS & INTERFACES, 13, 40853-40862 (2021). (DOI: 10.1021/acsami.1c10589) (abstract)
Peeling of graphene/molybdenum disulfide heterostructure at different angles: A continuum model with accommodations for van der Waals interaction, ZX Wei and K Lin and XH Wang and YP Zhao, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 150, 106592 (2021). (DOI: 10.1016/j.compositesa.2021.106592) (abstract)
Machine Learning Directed Optimization of Classical Molecular Modeling Force Fields, BJ Befort and RS DeFever and GM Tow and AW Dowling and EJ Maginn, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 4400-4414 (2021). (DOI: 10.1021/acs.jcim.1c00448) (abstract)
The deformation mechanisms and mechanical properties of Cu/Fe multilayer during compression process, XT Feng and ZJ Lin and K Xin and WW Pang, JOURNAL OF MATERIALS RESEARCH, 36, 3203-3213 (2021). (DOI: 10.1557/s43578-021-00333-z) (abstract)
Metadynamics sampling in atomic environment space for collecting training data for machine learning potentials, D Yoo and J Jung and W Jeong and S Han, NPJ COMPUTATIONAL MATERIALS, 7, 131 (2021). (DOI: 10.1038/s41524-021-00595-5) (abstract)
Dynamic mechanical contact behaviors and sintering mechanism of Al nanoparticles subjected to high-speed impact, J Jiang and PW Chen and JL Qiu and WF Sun and SA Chizhik and AA Makhaniok and GB Melnikova and TA Kuznetsova, MATERIALS CHEMISTRY AND PHYSICS, 273, 125111 (2021). (DOI: 10.1016/j.matchemphys.2021.125111) (abstract)
Temperature-dependent kinetic pathways of heterogeneous ice nucleation competing between classical and non-classical nucleation, C Li and Z Liu and EC Goonetilleke and XH Huang, NATURE COMMUNICATIONS, 12, 4954 (2021). (DOI: 10.1038/s41467-021-25267-2) (abstract)
Simultaneously enhancing the ultimate strength and ductility of high- entropy alloys via short-range ordering, S Chen and ZH Aitken and S Pattamatta and ZX Wu and ZG Yu and DJ Srolovitz and PK Liaw and YW Zhang, NATURE COMMUNICATIONS, 12, 4953 (2021). (DOI: 10.1038/s41467-021-25264-5) (abstract)
Interfacial Bonding Controls Friction in Diamond-Rock Contacts, JS Bhamra and JP Ewen and CA Latorre and JAR Bomidi and MW Bird and N Dasgupta and ACT van Duin and D Dini, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18395-18408 (2021). (DOI: 10.1021/acs.jpcc.1c02857) (abstract)
Atomistic mechanisms of adhesion and shear strength in graphene oxide- polymer interfaces, JY Choi and X Zhang and HT Nguyen and MR Roenbeck and L Mao and R Soler-Crespo and ST Nguyen and HD Espinosa, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 156, 104578 (2021). (DOI: 10.1016/j.jmps.2021.104578) (abstract)
The topologically close-packed Fe70Cu15Ni15 nanoparticles- A simulation study, X Li and ZA Tian and Q Xie and KJ Dong, VACUUM, 193, 110523 (2021). (DOI: 10.1016/j.vacuum.2021.110523) (abstract)
Thermal conductivities and mechanical properties of epoxy resin as a function of the degree of cross-linking, X Wan and B Demir and M An and TR Walsh and N Yang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 180, 121821 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121821) (abstract)
Pillared-bilayer metal-organic framework membranes for dehydration of isopropanol, YJ Hsieh and CL Zou and JJ Chen and LC Lin and DY Kang, MICROPOROUS AND MESOPOROUS MATERIALS, 326, 111344 (2021). (DOI: 10.1016/j.micromeso.2021.111344) (abstract)
Dislocation Loops in Proton Irradiated Uranium-Nitrogen-Oxygen System, PY Xiu and MM Jin and K Bawane and B Tyburska-Puschel and BJ Jaques and KG Field and JJ Giglio and LF He, JOURNAL OF NUCLEAR MATERIALS, 557, 153244 (2021). (DOI: 10.1016/j.jnucmat.2021.153244) (abstract)
From atomistic tight-binding theory to macroscale drift-diffusion: Multiscale modeling and numerical simulation of uni-polar charge transport in (In,Ga)N devices with random fluctuations, M O'Donovan and D Chaudhuri and T Streckenbach and P Farrell and S Schulz and T Koprucki, JOURNAL OF APPLIED PHYSICS, 130, 065702 (2021). (DOI: 10.1063/5.0059014) (abstract)
Ultra-low thermal conductivity of nanoparticle chains: A nanoparticle based structure for thermoelectric applications, P Henadeera and N Samaraweera and C Ranasinghe and A Wijewardane, JOURNAL OF APPLIED PHYSICS, 130, 064301 (2021). (DOI: 10.1063/5.0060487) (abstract)
Water on hydroxylated silica surfaces: Work of adhesion, interfacial entropy, and droplet wetting, C Bistafa and D Surblys and H Kusudo and Y Yamaguchi, JOURNAL OF CHEMICAL PHYSICS, 155, 064703 (2021). (DOI: 10.1063/5.0056718) (abstract)
Effect and Mechanism of Hydrogen-Assisted Sulfur Intercalation for Decoupling Graphene from Cu(111) Substrate: A First-Principles Study, XC Sun and XY Luo and YL Li and FP Yu and X Zhao, APPLIED SURFACE SCIENCE, 567, 150866 (2021). (DOI: 10.1016/j.apsusc.2021.150866) (abstract)
Effect of plasticity and adhesion on the stick-slip transition at nanoscale friction, JQ Hu and XM Liu and YG Wei, TRIBOLOGY INTERNATIONAL, 164, 107230 (2021). (DOI: 10.1016/j.triboint.2021.107230) (abstract)
Atomistic simulations to study the effect of helium nanobubble on the shear deformation of nickel crystal, AK Sharma and SS Sharma and SK Singh and A Parashar, JOURNAL OF NUCLEAR MATERIALS, 557, 153245 (2021). (DOI: 10.1016/j.jnucmat.2021.153245) (abstract)
Inherent strains in chemical-vapor-deposited bilayer graphene on Cu, JL Liu and XW Zhang and Y Zhang and QC Ren and YH Jin and P Zhao, CARBON, 184, 109-114 (2021). (DOI: 10.1016/j.carbon.2021.07.074) (abstract)
Multiple coupling modes to relax shear strain during grain boundary migration, N Combe and F Mompiou and M Legros, ACTA MATERIALIA, 218, 117222 (2021). (DOI: 10.1016/j.actamat.2021.117222) (abstract)
Machine-learning integrated glassy defect from an intricate configurational-thermodynamic-dynamic space, ZY Yang and D Wei and A Zaccone and YJ Wang, PHYSICAL REVIEW B, 104, 064108 (2021). (DOI: 10.1103/PhysRevB.104.064108) (abstract)
Asymmetric assembly of Lennard-Jones Janus dimers, S Safaei and C Todd and J Yarndley and S Hendy and GR Willmott, PHYSICAL REVIEW E, 104, 024602 (2021). (DOI: 10.1103/PhysRevE.104.024602) (abstract)
Fcc vs. hcp competition in colloidal hard-sphere nucleation: on their relative stability, interfacial free energy and nucleation rate, I Sanchez-Burgos and E Sanz and C Vega and JR Espinosa, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 19611-19626 (2021). (DOI: 10.1039/d1cp01784e) (abstract)
Wide range continuously tunable and fast thermal switching based on compressible graphene composite foams, TT Du and ZX Xiong and L Delgado and WZ Liao and J Peoples and R Kantharaj and PR Chowdhury and A Marconnet and XL Ruan, NATURE COMMUNICATIONS, 12, 4915 (2021). (DOI: 10.1038/s41467-021-25083-8) (abstract)
Structure of the Water Molecule Layer between Ice and Amorphous/Crystalline Surfaces Based on Molecular Dynamics Simulations, S Uchida and K Fujiwara and M Shibahara, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9601-9609 (2021). (DOI: 10.1021/acs.jpcb.1c03763) (abstract)
Molecular dynamics simulation and theoretical modeling of free surface effect on nanocrack initiation induced by grain boundary sliding in nanocrystalline materials, XT Li and WT Ma, MATERIALS LETTERS, 304, 130647 (2021). (DOI: 10.1016/j.matlet.2021.130647) (abstract)
Atomistic simulation of 100(001) crack propagation with Cu precipitates in alpha-iron, J Yin and HY Hou and JT Wang and XB Liu and F Xue, INTERNATIONAL JOURNAL OF PRESSURE VESSELS AND PIPING, 194, 104519 (2021). (DOI: 10.1016/j.ijpvp.2021.104519) (abstract)
Comparison of interatomic potentials on crack propagation properties in bcc iron, H Ji and Y Wang and J Yin and HY Hou and WS Lai and JN Mei and F Xue and BX Liu and JB Liu, INTERNATIONAL JOURNAL OF PRESSURE VESSELS AND PIPING, 194, 104524 (2021). (DOI: 10.1016/j.ijpvp.2021.104524) (abstract)
Chemical-recognition-driven selectivity of SnO2-nanowire-based gas sensors, H Park and JH Kim and D Vivod and S Kim and A Mirzaei and D Zahn and C Park and SS Kim and M Halik, NANO TODAY, 40, 101265 (2021). (DOI: 10.1016/j.nantod.2021.101265) (abstract)
Molecular dynamics simulations to explore the structure and rheological properties of normal and hyperconcentrated airway mucus, AG Ford and XZ Cao and MJ Papanikolas and T Kato and RC Boucher and MR Markovetz and DB Hill and R Freeman and MG Forest, STUDIES IN APPLIED MATHEMATICS, 147, 1369-1387 (2021). (DOI: 10.1111/sapm.12433) (abstract)
Thermal behaviour, kinetics and mechanisms of CO2 interactions with graphene: An atomic scale reactive molecular dynamic study, KJ Li and R Khanna and H Zhang and A Conejo and SF Ma and Z Liang and GY Li and M Barati and JL Zhang, CHEMICAL ENGINEERING JOURNAL, 425, 131529 (2021). (DOI: 10.1016/j.cej.2021.131529) (abstract)
Symmetry-derived structure directing agents for two-dimensional crystals of arbitrary colloids, NA Mahynski and VK Shen, SOFT MATTER, 17, 7853-7866 (2021). (DOI: 10.1039/d1sm00875g) (abstract)
Local structuring of diketopyrrolopyrrole (DPP)-based oligomers from molecular dynamics simulations, M Reisjalali and JJ Burgos-Marmol and R Manurung and A Troisi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 19693-19707 (2021). (DOI: 10.1039/d1cp03257g) (abstract)
Crazing Reveals an Entanglement Network in Glassy Ring Polymers, JL Wang and T Ge, MACROMOLECULES, 54, 7500-7511 (2021). (DOI: 10.1021/acs.macromol.1c01080) (abstract)
Enhanced Evaporation of Ultrathin Water Films on Silicon-Terminated Si3N4 Nanopore Membranes, RK Liu and ZY Liu, LANGMUIR, 37, 10046-10051 (2021). (DOI: 10.1021/acs.langmuir.1c01212) (abstract)
Effect of Sodium Chloride on Internal Quasi-Liquid Layers in Ice I-h, ID Ribeiro and RGD Veiga and M de Koning, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18526-18535 (2021). (DOI: 10.1021/acs.jpcc.1c05461) (abstract)
An efficient computational framework for charge density estimation in twisted bilayer graphene, T Rakib and E Ertekin and P Pochet and HT Johnson, COMPUTATIONAL MATERIALS SCIENCE, 199, 110746 (2021). (DOI: 10.1016/j.commatsci.2021.110746) (abstract)
Radiation Effects in the Crystalline-Amorphous SiOC Polymer-Derived Ceramics: Insights from Experiments and Molecular Dynamics Simulation, M Niu and HF Gao and ZH Zhao and HJ Wang and L Su and L Zhuang and SH Jia and A Navrotsky, ACS APPLIED MATERIALS & INTERFACES, 13, 40106-40117 (2021). (DOI: 10.1021/acsami.1c10917) (abstract)
Residual Guest-Assisted MOF-5 Powder Densification, B Zheng and K Gao and D Tian and WT Yao and L Zhang and LL Wang and JL Wang, INORGANIC CHEMISTRY, 60, 13419-13424 (2021). (DOI: 10.1021/acs.inorgchem.1c01738) (abstract)
All-atom molecular dynamics simulation of acrylamide-based triblock copolymers with thermal responsive end blocks in a mixed salt solution containing divalent cations, S Rasouli and SM Hashemianzadeh and MR Moghbeli, COMPUTATIONAL MATERIALS SCIENCE, 200, 110780 (2021). (DOI: 10.1016/j.commatsci.2021.110780) (abstract)
Graphyne-3: a highly efficient candidate for separation of small gas molecules from gaseous mixtures, K Azizi and SMV Allaei and A Fathizadeh and A Sadeghi and M Sahimi, SCIENTIFIC REPORTS, 11, 16325 (2021). (DOI: 10.1038/s41598-021-95304-z) (abstract)
Rheological properties of polymer chains at a copper oxide surface: Impact of the chain length, surface coverage, and grafted polymer shape, JGS Canchaya and G Clavier and S Garruchet and B Latour and N Martzel and J Devemy and F Goujon and A Dequidt and R Blaak and E Munch and P Malfreyt, PHYSICAL REVIEW E, 104, 024501 (2021). (DOI: 10.1103/PhysRevE.104.024501) (abstract)
Atomistic simulations of dislocation mobility in refractory high- entropy alloys and the effect of chemical short-range order, S Yin and YX Zuo and A Abu-Odeh and H Zheng and XG Li and J Ding and SP Ong and M Asta and RO Ritchie, NATURE COMMUNICATIONS, 12, 4873 (2021). (DOI: 10.1038/s41467-021-25134-0) (abstract)
Steered molecular dynamics and stability analysis on PAH dimerisation and condensation on fullerene and soot surfaces, HL Yuan and WJ Kong and J Xia, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 19590-19601 (2021). (DOI: 10.1039/d1cp01019k) (abstract)
Topological Effects Near Order-Disorder Transitions in Symmetric Diblock Copolymer Melts, T Herschberg and JMY Carrillo and BG Sumpter and E Panagiotou and R Kumar, MACROMOLECULES, 54, 7492-7499 (2021). (DOI: 10.1021/acs.macromol.1c00780) (abstract)
How Does the Character of Glassy-Polymeric Cavitation Depend on Entanglement Density and the Local Poisson Ratio?, K Nan and P Abritta and RS Hoy, MACROMOLECULES, 54, 7347-7353 (2021). (DOI: 10.1021/acs.macromol.1c01128) (abstract)
Electric Charge-Induced Active Control of Nucleate and Rapid Film Boiling at the Nanoscale: a Molecular Perspective, DM Basavaraja and R Kumar and AK Das, LANGMUIR, 37, 10006-10019 (2021). (DOI: 10.1021/acs.langmuir.1c01144) (abstract)
Development of Mg/Al/Si/O ReaxFF Parameters for Magnesium Aluminosilicate Glass Using an Artificial Neural Network-Assisted Genetic Algorithm, J Yeon and SC Chowdhury and CM Daksha and JW Gillespie, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18380-18394 (2021). (DOI: 10.1021/acs.jpcc.1c01190) (abstract)
A molecular investigation on lignin thermochemical conversion and carbonaceous organics deposition induced catalyst deactivation, C Chen and R Volpe and X Jiang, APPLIED ENERGY, 302, 117557 (2021). (DOI: 10.1016/j.apenergy.2021.117557) (abstract)
A study of convective heat transfer by using the hybrid MD-FVM method, Y Liu and LG Liu and WJ Zhou and JJ Wei, JOURNAL OF MOLECULAR LIQUIDS, 340, 117178 (2021). (DOI: 10.1016/j.molliq.2021.117178) (abstract)
Mechanical evaluation of bidirectional surface deformation in contact between nanometer-sized carbon particle and copper substrate: A molecular dynamics approach, B Goh and J Choi, SURFACES AND INTERFACES, 26, 101388 (2021). (DOI: 10.1016/j.surfin.2021.101388) (abstract)
Molecular dynamics simulation of extractive desulfurization of diesel oil model using magnetic ionic liquids, A Daneshvar and M Moosavi, FLUID PHASE EQUILIBRIA, 548, 113189 (2021). (DOI: 10.1016/j.fluid.2021.113189) (abstract)
When More Is Less: Plastic Weakening of Single Crystalline Ag Nanoparticles by the Polycrystalline Au Shell, A Sharma and J Amodeo and N Gazit and YS Qi and O Thomas and E Rabkin, ACS NANO, 15, 14061-14070 (2021). (DOI: 10.1021/acsnano.1c02976) (abstract)
Atomistic modeling of plastic deformation in B2-FeAl/Al nanolayered composites, SJ Dong and XY Liu and CZ Zhou, JOURNAL OF MATERIALS SCIENCE, 56, 17080-17095 (2021). (DOI: 10.1007/s10853-021-06377-0) (abstract)
Ion correlations drive charge overscreening and heterogeneous nucleation at solid-aqueous electrolyte interfaces, SS Lee and A Koishi and IC Bourg and P Fenter, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2105154118 (2021). (DOI: 10.1073/pnas.2105154118) (abstract)
Phonon magic angle in two-dimensional puckered homostructures, YF Zhang and M An and DX Song and AR Fan and DS Chen and HD Wang and WG Ma and X Zhang, JOURNAL OF MATERIALS CHEMISTRY C, 9, 12741-12750 (2021). (DOI: 10.1039/d1tc02451e) (abstract)
Molecular dynamics study on the diffusion process of AuAgCuNiPd high- entropy alloy metallurgy induced by pulsed laser heating, G Lin and JW Guo and PF Ji, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 19482-19493 (2021). (DOI: 10.1039/d1cp02181h) (abstract)
Defect evolution behaviors from single sulfur point vacancies to line vacancies in monolayer molybdenum disulfide, C Gao and XY Yang and M Jiang and LX Chen and ZW Chen and CV Singh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 19525-19536 (2021). (DOI: 10.1039/d1cp02852a) (abstract)
On the microscopic view of the low thermal conductivity of buckling two-dimensional materials from molecular dynamics, YT Tang and JW Che and GZ Qin, CHEMICAL PHYSICS LETTERS, 780, 138954 (2021). (DOI: 10.1016/j.cplett.2021.138954) (abstract)
Spalling modes and mechanisms of shocked nanocrystalline NiTi at different loadings and temperatures, C Lv and GJ Wang and XP Zhang and BQ Luo and N Luo and FC Wu and HA Wu and FL Tan and JH Zhao and CL Liu and CW Sun, MECHANICS OF MATERIALS, 161, 104004 (2021). (DOI: 10.1016/j.mechmat.2021.104004) (abstract)
Macromolecular Engineering and Additive Manufacturing of Poly(styrene- b-isobutylene-b-styrene), NF Shen and S Liu and P Kasbe and F Khabaz and JP Kennedy and WN Xu, ACS APPLIED POLYMER MATERIALS, 3, 4554-4562 (2021). (DOI: 10.1021/acsapm.1c00616) (abstract)
Performance-Based Screening of Porous Materials for Carbon Capture, AH Farmahini and S Krishnamurthy and D Friedrich and S Brandani and L Sarkisov, CHEMICAL REVIEWS, 121, 10666-10741 (2021). (DOI: 10.1021/acs.chemrev.0c01266) (abstract)
From excess to absolute adsorption isotherm: The effect of the adsorbed density, H Ghasemzadeh and S Babaei and S Tesson and J Azamat and M Ostadhassan, CHEMICAL ENGINEERING JOURNAL, 425, 131495 (2021). (DOI: 10.1016/j.cej.2021.131495) (abstract)
Interpolation method for crystals with many-body interactions, LA Mistryukova and NP Kryuchkov and VN Mantsevich and AV Sapelkin and SO Yurchenko, PHYSICAL REVIEW B, 104, 054108 (2021). (DOI: 10.1103/PhysRevB.104.054108) (abstract)
Quantifying multipoint ordering in alloys, JM Goff and BY Li and SB Sinnott and I Dabo, PHYSICAL REVIEW B, 104, 054109 (2021). (DOI: 10.1103/PhysRevB.104.054109) (abstract)
Experimental and molecular dynamics studies of an ultra-fast sequential hydrogen plasma process for fabricating phosphorene-based sensors, M Rajabali and H Asgharyan and VF Naeini and A Boudaghi and B Zabihi and M Foroutan and S Mohajerzadeh, SCIENTIFIC REPORTS, 11, 16076 (2021). (DOI: 10.1038/s41598-021-95463-z) (abstract)
Accelerated molecular dynamics simulations of dislocation climb in nickel, LTW Fey and AMZ Tan and TD Swinburne and D Perez and DR Trinkle, PHYSICAL REVIEW MATERIALS, 5, 083603 (2021). (DOI: 10.1103/PhysRevMaterials.5.083603) (abstract)
Anharmonic lattice dynamics of SnS across phase transition: A study using high-dimensional neural network potential, NC Ouyang and C Wang and ZZ Zeng and Y Chen, APPLIED PHYSICS LETTERS, 119, 061902 (2021). (DOI: 10.1063/5.0056317) (abstract)
Metastable liquid properties and rapid crystal growth of Ti-Ni-Al alloy investigated by electrostatic levitation and molecular dynamics simulation, RL Xiao and Y Ruan and MJ Lin and JY Qin and H Li and L Hu and BB Wei, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 64, 2200-2210 (2021). (DOI: 10.1007/s11431-021-1859-1) (abstract)
Position effects of the graphene-origami actuators on the rotation of a CNT nanomotor, K Cai and S Sun and J Shi and C Zhang and YY Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 18893-18898 (2021). (DOI: 10.1039/d1cp01950c) (abstract)
A molecular dynamics study of path-dependent grain boundary properties in nanocrystals prepared using different methods, H Sun and LK Beland, SCRIPTA MATERIALIA, 205, 114183 (2021). (DOI: 10.1016/j.scriptamat.2021.114183) (abstract)
Highly Heterogeneous Polarization and Solvation of Gold Nanoparticles in Aqueous Electrolytes, ZJ Li and VG Ruiz and M Kanduc and J Dzubiella, ACS NANO, 15, 13155-13165 (2021). (DOI: 10.1021/acsnano.1c02668) (abstract)
Ionic Conductivity of Na3Al2P3O12 Glass Electrolytes Role of Charge Compensators, SR Keshri and S Ganisetti and R Kumar and A Gaddam and K Illath and TG Ajithkumar and S Balaji and K Annapurna and N Nasani and NMA Krishnan and AR Allu, INORGANIC CHEMISTRY, 60, 12893-12905 (2021). (DOI: 10.1021/acs.inorgchem.1c01280) (abstract)
Segregation competition and complexion coexistence within a polycrystalline grain boundary network, P Garg and ZL Pan and V Turlo and TJ Rupert, ACTA MATERIALIA, 218, 117213 (2021). (DOI: 10.1016/j.actamat.2021.117213) (abstract)
Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics, MD Hossain and Q Zhang and C Tao and WA Goddard and ZT Luo, CARBON, 183, 940-947 (2021). (DOI: 10.1016/j.carbon.2021.07.080) (abstract)
Investigation of the effects of surface wettability and surface roughness on nanoscale boiling process using molecular dynamics simulation, HQ Liu and W Deng and P Ding and JY Zhao, NUCLEAR ENGINEERING AND DESIGN, 382, 111400 (2021). (DOI: 10.1016/j.nucengdes.2021.111400) (abstract)
Effect of hydrogen adsorption on the atomic-scale wear of few-layer graphene, ZR Li and F Zheng and LF Wang and FL Duan and XJ Mu, TRIBOLOGY INTERNATIONAL, 164, 107208 (2021). (DOI: 10.1016/j.triboint.2021.107208) (abstract)
Finite-size study of the athermal quasistatic yielding transition in structural glasses, D Richard and C Rainone and E Lerner, JOURNAL OF CHEMICAL PHYSICS, 155, 056101 (2021). (DOI: 10.1063/5.0053303) (abstract)
Examining normal modes as fundamental heat carriers in amorphous solids: The case of amorphous silicon, J Moon, JOURNAL OF APPLIED PHYSICS, 130, 055101 (2021). (DOI: 10.1063/5.0043597) (abstract)
Vapor sorption in binary polymer brushes: The effect of the polymer- polymer interface, LA Smook and GC Ritsema van Eck and S de Beer, JOURNAL OF CHEMICAL PHYSICS, 155, 054904 (2021). (DOI: 10.1063/5.0057065) (abstract)
Translational-rotational coupling during the scattering of a frictional sphere from a flat surface, YR Wang and P Harrowell, JOURNAL OF CHEMICAL PHYSICS, 155, 054303 (2021). (DOI: 10.1063/5.0060000) (abstract)
Collapse transition of a heterogeneous polymer in a crowded medium, Y Jung and BY Ha, JOURNAL OF CHEMICAL PHYSICS, 155, 054902 (2021). (DOI: 10.1063/5.0056446) (abstract)
Temperature effect on nanoporous gold under uniaxial tension and compression, MH Saffarini and GZ Voyiadjis and CJ Ruestes, COMPUTATIONAL MATERIALS SCIENCE, 200, 110766 (2021). (DOI: 10.1016/j.commatsci.2021.110766) (abstract)
Tuning force field parameters of ionic liquids using machine learning techniques, R Islam and MF Kabir and SR Dhruba and K Afroz, COMPUTATIONAL MATERIALS SCIENCE, 200, 110759 (2021). (DOI: 10.1016/j.commatsci.2021.110759) (abstract)
Numerical investigation of microstructure and failure of lithiated silicon under biaxial tension, S Chen and H Chen and YB Zhao and H Chathuranga and AJ Du and C Yan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110764 (2021). (DOI: 10.1016/j.commatsci.2021.110764) (abstract)
Computational assessment of Stone-Wales defects on the elastic modulus and vibration response of graphene sheets, M Braun and F Arca and MP Ariza, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 209, 106702 (2021). (DOI: 10.1016/j.ijmecsci.2021.106702) (abstract)
Modeling of emergent memory and voltage spiking in ionic transport through angstrom-scale slits, P Robin and N Kavokine and L Bocquet, SCIENCE, 373, 687-+ (2021). (DOI: 10.1126/science.abf7923) (abstract)
Evaluating the thermal conductivity coefficient of polypropylene/graphene nanocomposites: A hierarchical investigation, M Ahmadi and S Rouhi and R Ansari, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART L-JOURNAL OF MATERIALS-DESIGN AND APPLICATIONS, 235, 2762-2770 (2021). (DOI: 10.1177/14644207211035415) (abstract)
Granular mechanics simulations of collisions between chondritic aggregates, P Umstatter and HM Urbassek, ASTRONOMY & ASTROPHYSICS, 652, A40 (2021). (DOI: 10.1051/0004-6361/202141581) (abstract)
Theory and Simulations of Hybrid Networks, M Jacobs and HY Liang and AV Dobrynin, MACROMOLECULES, 54, 7337-7346 (2021). (DOI: 10.1021/acs.macromol.1c00774) (abstract)
Li+ and Oxidant Addition To Control Ionic and Electronic Conduction in Ionic Liquid-Functionalized Conjugated Polymers, D Rawlings and D Lee and J Kim and IB Magdau and G Pace and PM Richardson and EM Thomas and SPO Danielsen and SH Tolbert and TF Miller and R Seshadri and RA Segalman, CHEMISTRY OF MATERIALS, 33, 6464-6474 (2021). (DOI: 10.1021/acs.chemmater.1c01811) (abstract)
Influences of strain rate, Al concentration and grain heterogeneity on mechanical behavior of CoNiFeAlxCu1-x high-entropy alloys: a molecular dynamics simulation, LL Wang and WT Liu and BY Zhu and W Chen and F Zhang and B Liu and JL Liu and JQ Zhou and YH Zhao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 14, 2071-2084 (2021). (DOI: 10.1016/j.jmrt.2021.07.116) (abstract)
Toughening and Crack Healing Mechanisms in Nanotwinned Diamond Composites with Various Polytypes, YP Zeng and Q Zhang and YJ Wang and JX Jiang and HZ Xing and XY Li, PHYSICAL REVIEW LETTERS, 127, 066101 (2021). (DOI: 10.1103/PhysRevLett.127.066101) (abstract)
Relations Between Dynamic Localization and Solute Diffusion in Polymers, RM Elder and DM Saylor, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9372-9383 (2021). (DOI: 10.1021/acs.jpcb.1c05010) (abstract)
Molecular Simulations of Phase Equilibria and Transport Properties in a Model CO2-Expanded Lithium Perchlorate Electrolyte, ZA Piskulich and BB Laird, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9341-9349 (2021). (DOI: 10.1021/acs.jpcb.1c05369) (abstract)
Topological Constraints with Optimal Length Promote the Formation of Chromosomal Territories at Weakened Degree of Phase Separation, JC Wei and H Tian and R Zhou and YF Shao and F Song and YQ Gao, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9092-9101 (2021). (DOI: 10.1021/acs.jpcb.1c03523) (abstract)
Stern and Diffuse Layer Interactions during Ionic Strength Cycling, E Ma and J Kim and H Chang and PE Ohno and RJ Jodts and TF Miller and FM Geiger, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 18002-18014 (2021). (DOI: 10.1021/acs.jpcc.1c04836) (abstract)
Signatures of the effects of defects on the bulk moduli of crystalline solids, RG Hoagland and SJ Fensin, COMPUTATIONAL MATERIALS SCIENCE, 198, 110705 (2021). (DOI: 10.1016/j.commatsci.2021.110705) (abstract)
Dynamical formation of graphene and graphane nanoscrolls, ML Pereira and LA Ribeiro and DS Galvao and JM De Sousa, CHEMICAL PHYSICS LETTERS, 780, 138919 (2021). (DOI: 10.1016/j.cplett.2021.138919) (abstract)
Melting process of fluorinated graphene: A molecular dynamics study, Y Pedram and F Marsusi and S Yousefbeigi, CHEMICAL PHYSICS LETTERS, 780, 138920 (2021). (DOI: 10.1016/j.cplett.2021.138920) (abstract)
Investigation of mechanical properties and dispersion in silica/Styrene Butadiene Rubber (SBR) nanocomposites: A ReaxFF molecular dynamics study, E Joseph and N Swaminathan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110751 (2021). (DOI: 10.1016/j.commatsci.2021.110751) (abstract)
Machine-learning interatomic potential for W-Mo alloys, G Nikoulis and J Byggmastar and J Kioseoglou and K Nordlund and F Djurabekova, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 315403 (2021). (DOI: 10.1088/1361-648X/ac03d1) (abstract)
Modeling the Ultrafast Electron Attachment Dynamics of Solvated Uracil, CS Anstoter and M DelloStritto and ML Klein and S Matsika, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 6995-7003 (2021). (DOI: 10.1021/acs.jpca.1c05288) (abstract)
Quantifying the Effects of Monomer Segment Distributions on Ion Transport in Tapered Block Polymer Electrolytes, PM Ketkar and KH Shen and MD Fan and LM Hall and TH Epps, MACROMOLECULES, 54, 7590-7602 (2021). (DOI: 10.1021/acs.macromol.1c00941) (abstract)
Molecular study on the role of solid/liquid interface in specific heat capacity of thin nanofluid film with different configurations, L Jin and SFM Noraldeen and LP Zhou and XZ Du, FLUID PHASE EQUILIBRIA, 548, 113188 (2021). (DOI: 10.1016/j.fluid.2021.113188) (abstract)
Coalescence-induced jumping and condensation of argon nanodroplets in the Cassie or the Wenzel state on nanopillar-arrayed surfaces, FF Xie and DQ Wang and YR Yang and XD Wang and DJ Lee, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 628, 127269 (2021). (DOI: 10.1016/j.colsurfa.2021.127269) (abstract)
Strong Suppression of Thermal Conductivity in the Presence of Long Terminal Alkyl Chains in Low-Disorder Molecular Semiconductors, E Selezneva and A Vercouter and G Schweicher and V Lemaur and K Broch and A Antidormi and K Takimiya and V Coropceanu and JL Bredas and C Melis and J Cornil and H Sirringhaus, ADVANCED MATERIALS, 33, 2008708 (2021). (DOI: 10.1002/adma.202008708) (abstract)
Gel breakdown in a formulated product via accumulated strain, A Clarke, SOFT MATTER, 17, 7893-7902 (2021). (DOI: 10.1039/d1sm00816a) (abstract)
Cross talk between endothelial and red blood cell glycocalyces via near-field flow, XZ Jiang and MS Goligorsky and KH Luo, BIOPHYSICAL JOURNAL, 120, 3180-3191 (2021). (DOI: 10.1016/j.bpj.2021.06.002) (abstract)
Nature of dynamic gradients, glass formation, and collective effects in ultrathin freestanding films, A Ghanekarade and AD Phan and KS Schweizer and DS Simmons, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2104398118 (2021). (DOI: 10.1073/pnas.2104398118) (abstract)
Computational Tribochemistry: A Review from Classical and Quantum Mechanics Studies, HTT Ta and NV Tran and AK Tieu and HT Zhu and HB Yu and TD Ta, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 16875-16891 (2021). (DOI: 10.1021/acs.jpcc.1c03725) (abstract)
Modelling Amorphous Nanoporous Polymers Doped with an Ionic Liquid via an Adaptable Computational Procedure, B Demir and LF Dumee, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 60, 11893-11904 (2021). (DOI: 10.1021/acs.iecr.1c01972) (abstract)
Impacts of Polar Molecules of Crude Oil on Spontaneous Imbibition in Calcite Nanoslit: A Molecular Dynamics Simulation Study, S Wang and J Wang and HQ Liu and FN Liu, ENERGY & FUELS, 35, 13671-13686 (2021). (DOI: 10.1021/acs.energyfuels.1c01403) (abstract)
Effects of local elemental ordering on defect-grain boundary interactions in high-entropy alloys, SJ Zhao, JOURNAL OF ALLOYS AND COMPOUNDS, 887, 161314 (2021). (DOI: 10.1016/j.jallcom.2021.161314) (abstract)
Molecular Dynamics Simulations of Ring Shapes on a Ring Fraction in Ring-Linear Polymer Blends, K Hagita and T Murashima, MACROMOLECULES, 54, 8043-8051 (2021). (DOI: 10.1021/acs.macromol.1c00656) (abstract)
High temperature oxidation of monolayer MoS2 and its effect on mechanical properties: A ReaxFF molecular dynamics study, MH Rahman and EH Chowdhury and S Hong, SURFACES AND INTERFACES, 26, 101371 (2021). (DOI: 10.1016/j.surfin.2021.101371) (abstract)
Long-term behavior of vacancy defects in Pu-Ga alloy: Effects of temperature and Ga concentration, L Xu and LF Wang and X Chen and XY Gao and HH Shang and HF Liu and HF Song, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1204, 113338 (2021). (DOI: 10.1016/j.comptc.2021.113338) (abstract)
Mechanical properties and thermal conductivity of newly introduced graphene-like borophanes: a reactive molecular dynamics study, JFN Dethan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 17009-17017 (2021). (DOI: 10.1039/d1cp01831k) (abstract)
Emergence of structure in columns of grains and elastic loops, A Guerra and DP Holmes, SOFT MATTER, 17, 7662-7669 (2021). (DOI: 10.1039/d1sm00787d) (abstract)
Wetting characteristics of polymer adhesives with different chain bending stiffness, WH Sha and JM Fu and FL Guo, HIGH PERFORMANCE POLYMERS, 33, 1220-1229 (2021). (DOI: 10.1177/09540083211035016) (abstract)
Mixed alkali-ion transport and storage in atomic-disordered honeycomb layered NaKNi2TeO6, T Masese and Y Miyazaki and J Rizell and GM Kanyolo and CY Chen and H Ubukata and K Kubota and K Sau and T Ikeshoji and ZD Huang and K Yoshii and T Takahashi and M Ito and H Senoh and J Hwang and A Alshehabi and K Matsumoto and T Matsunaga and K Fujii and M Yashima and M Shikano and C Tassel and H Kageyama and Y Uchimoto and R Hagiwara and T Saito, NATURE COMMUNICATIONS, 12, 4660 (2021). (DOI: 10.1038/s41467-021-24694-5) (abstract)
Hysteresis loop area scaling exponents in DNA unzipping by a periodic force: A Langevin dynamics simulation study, R Kapri, PHYSICAL REVIEW E, 104, 024401 (2021). (DOI: 10.1103/PhysRevE.104.024401) (abstract)
Modeling the heterogeneity response induced by the cascade collisions of glass-ceramics, SH Zhang and XG Guo and CY Zhang and ZJ Jin and RK Kang and DM Guo, COMPUTATIONAL MATERIALS SCIENCE, 199, 110750 (2021). (DOI: 10.1016/j.commatsci.2021.110750) (abstract)
A molecular dynamics study of domain switching in BiFeO3 nanofilm under DC electric field, H Nobarani and MA Zaeem, COMPUTATIONAL MATERIALS SCIENCE, 199, 110718 (2021). (DOI: 10.1016/j.commatsci.2021.110718) (abstract)
Molecular dynamics study of the mechanical properties of reinforced silicon structure with iron nanoparticles, Y Zhang and M Pirmoradian and D Toghraie and R Sabetvand, COMPUTATIONAL MATERIALS SCIENCE, 199, 110749 (2021). (DOI: 10.1016/j.commatsci.2021.110749) (abstract)
Molecular simulation-derived features for machine learning predictions of metal glass forming ability, BT Afflerbach and L Schultz and JH Perepezko and PM Voyles and I Szlufarska and D Morgan, COMPUTATIONAL MATERIALS SCIENCE, 199, 110728 (2021). (DOI: 10.1016/j.commatsci.2021.110728) (abstract)
Enhancing elastic properties of single element amorphous solids through long-range interactions, J Moon and T Egami, APPLIED PHYSICS LETTERS, 119, 051901 (2021). (DOI: 10.1063/5.0056108) (abstract)
3-Phonon Scattering Pathways for Vibrational Energy Transfer in Crystalline RDX, G Kumar and FG VanGessel and LB Munday and PW Chung, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 7723-7734 (2021). (DOI: 10.1021/acs.jpca.1c03225) (abstract)
Anisotropic thermal conductivity in Li2TiO3 ceramic breeder materials, M Sanjeev and MR Gilbert and ST Murphy, FUSION ENGINEERING AND DESIGN, 170, 112710 (2021). (DOI: 10.1016/j.fusengdes.2021.112710) (abstract)
Constant speed penetration into granular materials: drag forces from the quasistatic to inertial regime, LK Roth, GRANULAR MATTER, 23, 54 (2021). (DOI: 10.1007/s10035-021-01106-5) (abstract)
Analytical Models for Predicting the Nonlinear Stress-Strain Relationships and Behaviors of Two-Dimensional Carbon Materials, ZX Xiong and T Zhang and XY Li, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 88, 081005 (2021). (DOI: 10.1115/1.4050689) (abstract)
Molecular Dynamics Simulation on Collision Frictional Properties of a Molybdenum Disulfide (MoS2) Film in Microgravity Environment, RT Tong and B Han and X Zhang and T Zhang and QR Zeng and G Liu, MICROGRAVITY SCIENCE AND TECHNOLOGY, 33, 47 (2021). (DOI: 10.1007/s12217-021-09896-2) (abstract)
Modelling the sputtering and reflection from a beryllium surface: atomistic analysis, S Shermukhamedov and L Chen and R Nazmutdinov and A Kaiser and M Probst, NUCLEAR FUSION, 61, 086013 (2021). (DOI: 10.1088/1741-4326/ac044e) (abstract)
Recreating the shear band evolution in nanoscale metallic glass by mimicking the atomistic rolling deformation: a molecular dynamics study, KV Reddy and S Pal, JOURNAL OF MOLECULAR MODELING, 27, 220 (2021). (DOI: 10.1007/s00894-021-04841-x) (abstract)
Reaction pathway analysis for the contraction of 4H-SiC partial- dislocations pair in the vicinity of surface, A Hirano and H Sakakima and A Hatano and S Izumi, JAPANESE JOURNAL OF APPLIED PHYSICS, 60, 085502 (2021). (DOI: 10.35848/1347-4065/ac1126) (abstract)
The physics of cement cohesion, A Goyal and I Palaia and K Ioannidou and FJ Ulm and H van Damme and RJM Pellenq and E Trizac and E Del Gado, SCIENCE ADVANCES, 7, eabg5882 (2021). (DOI: 10.1126/sciadv.abg5882) (abstract)
Lees-Edwards boundary conditions for translation invariant shear flow: Implementation and transport properties, S Bindgen and F Weik and R Weeber and E Koos and P de Buyl, PHYSICS OF FLUIDS, 33, 083615 (2021). (DOI: 10.1063/5.0055396) (abstract)
Strain Characterization in Two-Dimensional Crystals, SZ Feng and ZP Xu, MATERIALS, 14, 4460 (2021). (DOI: 10.3390/ma14164460) (abstract)
Densely Packed Tethered Polymer Nanoislands: A Simulation Study, N Chen and O Davydovich and C McConnell and A Sidorenko and PB Moore, POLYMERS, 13, 2570 (2021). (DOI: 10.3390/polym13152570) (abstract)
On Incipient Plasticity of InP Crystal: A Molecular Dynamics Study, D Chrobak and G Ziolkowski and A Chrobak, MATERIALS, 14, 4157 (2021). (DOI: 10.3390/ma14154157) (abstract)
Nested sampling for materials, LB Partay and G Csanyi and N Bernstein, EUROPEAN PHYSICAL JOURNAL B, 94, 159 (2021). (DOI: 10.1140/epjb/s10051-021-00172-1) (abstract)
Effect of the potential function and strain rate on mechanical behavior of the single crystal Ni-based alloys: A molecular dynamics study*, Q Yin and YD Lian and RH Wu and LQ Gao and SQ Chen and ZX Wen, CHINESE PHYSICS B, 30, 080204 (2021). (DOI: 10.1088/1674-1056/abff22) (abstract)
Development of a New Sr-O Parameterization to Describe the Influence of SrO on Iron-Phosphate Glass Structural Properties Using Molecular Dynamics Simulations, P Goj and A Wajda and P Stoch, MATERIALS, 14, 4326 (2021). (DOI: 10.3390/ma14154326) (abstract)
Modification of short-range repulsive interactions in ReaxFF reactive force field for Fe-Ni-Al alloy*, HQ Chen and L Lang and SY Yi and JL Du and GD Liu and LX Liu and YF Wang and YH Wang and HQ Deng and EG Fu, CHINESE PHYSICS B, 30, 086110 (2021). (DOI: 10.1088/1674-1056/ac0901) (abstract)
Molecular Dynamics Study of Bulk Properties of Polycrystalline NiTi, J Lee and YC Shin, METALS, 11, 1237 (2021). (DOI: 10.3390/met11081237) (abstract)
Molecular dynamics investigation of pull-in instability in graphene sheet under electrostatic and van der Waals forces, F Sha'bani and S Rash-Ahmadi, ADVANCES IN NANO RESEARCH, 11, 173-181 (2021). (DOI: 10.12989/anr.2021.11.2.173) (abstract)
Analysis on Microstructure-Property Linkages of Filled Rubber Using Machine Learning and Molecular Dynamics Simulations, T Kojima and T Washio and S Hara and M Koishi and N Amino, POLYMERS, 13, 2683 (2021). (DOI: 10.3390/polym13162683) (abstract)
Optical-Thermally Excited Graphene Resonant Mass Detection: A Molecular Dynamics Analysis, X Xiao and SC Fan and C Li and YJ Liu, NANOMATERIALS, 11, 1924 (2021). (DOI: 10.3390/nano11081924) (abstract)
Ballistic Heat Transport in Nanocomposite: The Role of the Shape and Interconnection of Nanoinclusions, P Desmarchelier and A Carre and K Termentzidis and A Tanguy, NANOMATERIALS, 11, 1982 (2021). (DOI: 10.3390/nano11081982) (abstract)
Adsorption on Ligand-Tethered Nanoparticles, M Borowko and T Staszewski, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 8810 (2021). (DOI: 10.3390/ijms22168810) (abstract)
Structure and Glass Transition Temperature of Amorphous Dispersions of Model Pharmaceuticals with Nucleobases from Molecular Dynamics, C Cervinka and M Fulem, PHARMACEUTICS, 13, 1253 (2021). (DOI: 10.3390/pharmaceutics13081253) (abstract)
Temperature-Dependent Superplasticity and Strengthening in CoNiCrFeMn High Entropy Alloy Nanowires Using Atomistic Simulations, PK Tripathi and YC Chiu and S Bhowmick and YC Lo, NANOMATERIALS, 11, 2111 (2021). (DOI: 10.3390/nano11082111) (abstract)
Mechanical Behaviors of Si/CNT Core/Shell Nanocomposites under Tension: A Molecular Dynamics Analysis, JS Shim and GH Lee and CY Cui and HG Beom, NANOMATERIALS, 11, 1989 (2021). (DOI: 10.3390/nano11081989) (abstract)
A Study of the Effects of Graphene Nanosheets on the Thermal Conductivity of Nanofluid (Argon-Graphene) Using Reverse Nonequilibrium Molecular Dynamics Method, H Loulijat and H Moustabchir, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 42, 125 (2021). (DOI: 10.1007/s10765-021-02877-y) (abstract)
Shear-Thinning in Oligomer Melts-Molecular Origins and Applications, R Datta and L Yelash and F Schmid and F Kummer and M Oberlack and M Lukacova-Medvid'ova and P Virnau, POLYMERS, 13, 2806 (2021). (DOI: 10.3390/polym13162806) (abstract)
A nanopump using carbon nanotube hetero-junction driven by symmetric temperature gradients, YK Jin and X Gao and K Zhang and ZG Li, PHYSICS OF FLUIDS, 33, 082001 (2021). (DOI: 10.1063/5.0055855) (abstract)
Influence of Repeated Processing on Surface Morphology and Sub-surface Damage of Monocrystalline Nickel, J Ren and MR Hao and GX Liang and M Lv, RARE METAL MATERIALS AND ENGINEERING, 50, 2897-2904 (2021). (abstract)
Physics of surface vibrational resonances: pillared phononic crystals, metamaterials, and metasurfaces, Y Jin and Y Pennec and B Bonello and H Honarvar and L Dobrzynski and B Djafari-Rouhani and MI Hussein, REPORTS ON PROGRESS IN PHYSICS, 84, 086502 (2021). (DOI: 10.1088/1361-6633/abdab8) (abstract)
Dynamical Water Ingress and Dissolution at the Amorphous-Crystalline Cellulose Interface, YX Wang and A Kiziltas and AR Drews and S Tamrakar and P Blanchard and TR Walsh, BIOMACROMOLECULES, 22, 3884-3891 (2021). (DOI: 10.1021/acs.biomac.1c00690) (abstract)
Enhanced Recovery of Nanoconfined Oil in Tight Rocks Using Lean Gas (C2H6 and CO2) Injection, S Baek and IY Akkutlu, SPE JOURNAL, 26, 2018-2037 (2021). (DOI: 10.2118/195272-PA) (abstract)
Interface migration in aluminum bicrystals via premelting, MU Dad and A Perveen and HT Liang and Y Yang, SURFACES AND INTERFACES, 26, 101344 (2021). (DOI: 10.1016/j.surfin.2021.101344) (abstract)
Multi-scale study water and ions transport in the cement-based materials: from molecular dynamics to random walk, W Zhang and DS Hou and HY Ma, MICROPOROUS AND MESOPOROUS MATERIALS, 325, 111330 (2021). (DOI: 10.1016/j.micromeso.2021.111330) (abstract)
Thermodynamics and design of nanocrystalline alloys using grain boundary segregation spectra, M Wagih and CA Schuh, ACTA MATERIALIA, 217, 117177 (2021). (DOI: 10.1016/j.actamat.2021.117177) (abstract)
Thermal conductivity of one-dimensional carbon-boron nitride van der Waals heterostructure: A molecular dynamics study, H Meng and S Maruyama and R Xiang and N Yang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 180, 121773 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121773) (abstract)
Fatigue resistance of atomically thin graphene oxide, F Najafi and GR Wang and T Cui and A Anand and S Mukherjee and T Filleter and M Sain and CV Singh, CARBON, 183, 780-788 (2021). (DOI: 10.1016/j.carbon.2021.07.062) (abstract)
Sub-nanometre pore adsorption of methane in kerogen, RX Wang and J Li and L Gibelli and ZL Guo and MK Borg, CHEMICAL ENGINEERING JOURNAL, 426, 130984 (2021). (DOI: 10.1016/j.cej.2021.130984) (abstract)
Synthesis and characterization of sustainable eco-friendly unburned bricks from slate tailings, WJ Wang and YX Gan and X Kang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 14, 1697-1708 (2021). (DOI: 10.1016/j.jmrt.2021.07.071) (abstract)
Nanotwinning and tensile behavior in cold-welded high-entropy-alloy nanowires, Y Cui and Y Toku and Y Ju, NANOTECHNOLOGY, 32, 315716 (2021). (DOI: 10.1088/1361-6528/abf7eb) (abstract)
Exploring the crystallization path of lithium disilicate through metadynamics simulations, F Lodesani and F Tavanti and MC Menziani and K Maeda and Y Takato and S Urata and A Pedone, PHYSICAL REVIEW MATERIALS, 5, 075602 (2021). (DOI: 10.1103/PhysRevMaterials.5.075602) (abstract)
On the Real-Time Atomistic Deformation of the CoNiCrFeMn High-Entropy Alloy with Gradient Structures, R Mohammadzadeh and A Heidarzadeh, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 218, 2100336 (2021). (DOI: 10.1002/pssa.202100336) (abstract)
Friction on incommensurate substrates: Role of anharmonicity and defects, S Amiri and CA Volkert and RLC Vink, PHYSICAL REVIEW E, 104, 014802 (2021). (DOI: 10.1103/PhysRevE.104.014802) (abstract)
Influence of diluent concentration in localized high concentration electrolytes: elucidation of hidden diluent-Li+ interactions and Li+ transport mechanism, SP Beltran and X Cao and JG Zhang and PZ El-Khoury and PB Balbuena, JOURNAL OF MATERIALS CHEMISTRY A, 9, 17459-17473 (2021). (DOI: 10.1039/d1ta04737j) (abstract)
A novel shock-induced multistage phase transformation and underlying mechanism in textured Nano-Twinned Cu, YX Zhu and D Wu and L Zhao and S Liang and MS Huang and ZH Li, EXTREME MECHANICS LETTERS, 48, 101448 (2021). (DOI: 10.1016/j.eml.2021.101448) (abstract)
A moire theory for probing grain boundary structure in graphene, E Annevelink and ZJ Wang and GC Dong and HT Johnson and P Pochet, ACTA MATERIALIA, 217, 117156 (2021). (DOI: 10.1016/j.actamat.2021.117156) (abstract)
Effect of Internal Architecture on the Assembly of Soft Particles at Fluid Interfaces, J Vialetto and F Camerin and F Grillo and SN Ramakrishna and L Rovigatti and E Zaccarelli and L Isa, ACS NANO, 15, 13105-13117 (2021). (DOI: 10.1021/acsnano.1c02486) (abstract)
Atomistic Insights on the Full Operation Cycle of a HfO2-Based Resistive Random Access Memory Cell from Molecular Dynamics, ML Urquiza and MM Islam and ACT van Duin and X Cartoixa and A Strachan, ACS NANO, 15, 12945-12954 (2021). (DOI: 10.1021/acsnano.1c01466) (abstract)
Robust, Multi-Length-Scale, Machine Learning Potential for Ag-Au Bimetallic Alloys from Clusters to Bulk Materials, CM Andolina and M Bon and D Passerone and WA Saidi, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 17438-17447 (2021). (DOI: 10.1021/acs.jpcc.1c04403) (abstract)
Moisture uptake in nanocellulose: the effects of relative humidity, temperature and degree of crystallinity, M Garg and V Apostolopoulou- Kalkavoura and M Linares and T Kaldeus and E Malmstrom and L Bergstrom and I Zozoulenko, CELLULOSE, 28, 9007-9021 (2021). (DOI: 10.1007/s10570-021-04099-9) (abstract)
High-temperature decomposition of amorphous and crystalline cellulose: reactive molecular simulations, A Paajanen and A Rinta-Paavola and J Vaari, CELLULOSE, 28, 8987-9005 (2021). (DOI: 10.1007/s10570-021-04084-2) (abstract)
Molecular dynamics study on structural and atomic evolution between Au and Ni nanoparticles through coalescence, BQ Li and J Li and XQ Su and YM Cui, SCIENTIFIC REPORTS, 11, 15432 (2021). (DOI: 10.1038/s41598-021-94822-0) (abstract)
A simulation study on the effect of nanoparticle size on the glass transition temperature of polymer nanocomposites, RAA Khan and HK Qi and JH Huang and MB Luo, SOFT MATTER, 17, 8095-8104 (2021). (DOI: 10.1039/d1sm00843a) (abstract)
The predicted rate-dependent deformation behaviour and multistage strain hardening in a model heterostructured body-centered cubic high entropy alloy, J Peng and L Li and F Li and B Liu and S Zherebtsov and QH Fang and J Li and N Stepanov and Y Liu and F Liu and PK Liaw, INTERNATIONAL JOURNAL OF PLASTICITY, 145, 103073 (2021). (DOI: 10.1016/j.ijplas.2021.103073) (abstract)
Damage kinetics induced by swift heavy ion impacts onto films of different thicknesses, RA Rymzhanov and N Medvedev and AE Volkov, APPLIED SURFACE SCIENCE, 566, 150640 (2021). (DOI: 10.1016/j.apsusc.2021.150640) (abstract)
Dewetting transition of water on nanostructured and wettability patterned surfaces: A molecular dynamics study, WY Ding and M Wang and XB Dai and JZ Zhang and GM Xin and XY Wang, JOURNAL OF MOLECULAR LIQUIDS, 336, 116869 (2021). (DOI: 10.1016/j.molliq.2021.116869) (abstract)
From collections of independent, mindless robots to flexible, mobile, and directional superstructures, JF Boudet and J Lintuvuori and C Lacouture and T Barois and A Deblais and K Xie and S Cassagnere and B Tregon and DB Bruckner and JC Baret and H Kellay, SCIENCE ROBOTICS, 6, eabd0272 (2021). (DOI: 10.1126/scirobotics.abd0272) (abstract)
Neural evolution structure generation: High entropy alloys, CGT Feugmo and K Ryczko and A Anand and CV Singh and I Tamblyn, JOURNAL OF CHEMICAL PHYSICS, 155, 044102 (2021). (DOI: 10.1063/5.0049000) (abstract)
Structural origin of thermal shrinkage in soda-lime silicate glass below the glass transition temperature: A theoretical investigation by microsecond timescale molecular dynamics simulations, M Shimizu and T Murota and S Urata and Y Takato and Y Hamada and A Koike and Y Shimotsuma and K Fujita and K Miura, JOURNAL OF CHEMICAL PHYSICS, 155, 044501 (2021). (DOI: 10.1063/5.0056464) (abstract)
Interfacial stiffness of nematic-smectic B interface in Gay-Berne liquid crystals using capillary wave theory, J Kaur and D Deb, JOURNAL OF CHEMICAL PHYSICS, 155, 044901 (2021). (DOI: 10.1063/5.0049498) (abstract)
Toward a systematic discovery of artificial functional magnetic materials, L Botsch and PD Esquinazi and C Bundesmann and D Spemann, PHYSICAL REVIEW B, 104, 014428 (2021). (DOI: 10.1103/PhysRevB.104.014428) (abstract)
Adsorption of xanthate from aqueous solution by multilayer graphene oxide: an experimental and molecular dynamics simulation study, L Li and M He and YF Feng and HB Wei and XF You and H Yu and QB Wang and JX Wang, ADVANCED COMPOSITES AND HYBRID MATERIALS, 4, 725-732 (2021). (DOI: 10.1007/s42114-021-00310-4) (abstract)
Modeling of Wetting Transition of Liquid Metals on Organic Liquid Surfaces, EL Ni and T Li and Y Ruan and YJ Ma and YF Wang and YY Jiang and H Li, LANGMUIR, 37, 9429-9438 (2021). (DOI: 10.1021/acs.langmuir.1c01092) (abstract)
Wettability of complex Long-Chain alkanes droplets on Pillar-type surfaces, CL Yi and CZ Hu and L Shi and ML Bai and JZ Lv, APPLIED SURFACE SCIENCE, 566, 150752 (2021). (DOI: 10.1016/j.apsusc.2021.150752) (abstract)
Energetic bombardment and defect generation during magnetron-sputter- deposition of metal layers on graphene, N Pliatsikas and O Karabinaki and M Zarshenas and GA Almyras and I Shtepliuk and R Yakimova and J Arvanitidis and D Christofilos and K Sarakinos, APPLIED SURFACE SCIENCE, 566, 150661 (2021). (DOI: 10.1016/j.apsusc.2021.150661) (abstract)
Random-batch list algorithm for short-range molecular dynamics simulations, JY Liang and ZL Xu and Y Zhao, JOURNAL OF CHEMICAL PHYSICS, 155, 044108 (2021). (DOI: 10.1063/5.0056515) (abstract)
Strengthening Cu/Ni nanolayered composites by introducing thin Ag interlayers: A molecular dynamics simulation study, YD Wang and JJ Li, JOURNAL OF APPLIED PHYSICS, 130, 045109 (2021). (DOI: 10.1063/5.0052978) (abstract)
Characterizing the Microstructure of Separators in Lithium Batteries and Their Effects on Dendritic Growth, A Cannon and EM Ryan, ACS APPLIED ENERGY MATERIALS, 4, 7848-7861 (2021). (DOI: 10.1021/acsaem.1c00144) (abstract)
Thermodynamics of Hydration from the Perspective of the Molecular Quasichemical Theory of Solutions, DN Asthagiri and ME Paulaitis and LR Pratt, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 8294-8304 (2021). (DOI: 10.1021/acs.jpcb.1c04182) (abstract)
Molecular dynamics study on the viscosity of glass-forming systems near and below the glass transition temperature, YM Zhang and LP Huang and YF Shi, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 6227-6241 (2021). (DOI: 10.1111/jace.18006) (abstract)
Topological hardening through oxygen triclusters in calcium aluminosilicate glasses, RS Welch and KH Lee and CJ Wilkinson and M Ono and CB Bragatto and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 6183-6193 (2021). (DOI: 10.1111/jace.18032) (abstract)
Transition between Hall-Petch and inverse Hall-Petch behavior in nanocrystalline silicon carbide, SZ Chavoshi and PS Branicio and Q An, PHYSICAL REVIEW MATERIALS, 5, 073606 (2021). (DOI: 10.1103/PhysRevMaterials.5.073606) (abstract)
Molecular-level investigation on the spallation of polyurea, MAN Dewapriya and RE Miller, MRS COMMUNICATIONS, 11, 532-538 (2021). (DOI: 10.1557/s43579-021-00073-5) (abstract)
Study on durability of novel core-shell-structured La0.8Sr0.2Co0.2Fe0.8O3-delta@Gd0.2Ce0.8O1.9 composite materials for solid oxide fuel cell cathodes, D Li and XB Zhang and CY Liang and YM Jin and MY Fu and JL Yuan and YP Xiong, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 28221-28231 (2021). (DOI: 10.1016/j.ijhydene.2021.06.031) (abstract)
Distortion of a polycrystalline Al bar in a vice fixture: molecular dynamics analysis of grain movement and rotation, VH Vardanyan and BS Linke and HM Urbassek, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 117, 147-158 (2021). (DOI: 10.1007/s00170-021-07641-y) (abstract)
Oxygen adsorption on high-index faceted Pt nanoparticles, WY Lin and R Huang and L Li and YH Wen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 17323-17328 (2021). (DOI: 10.1039/d1cp02629a) (abstract)
Size conservation emerges spontaneously in biomolecular condensates formed by scaffolds and surfactant clients, I Sanchez-Burgos and JA Joseph and R Collepardo-Guevara and JR Espinosa, SCIENTIFIC REPORTS, 11, 15241 (2021). (DOI: 10.1038/s41598-021-94309-y) (abstract)
Phase distribution including a bubblelike region in supercritical fluid, JL Xu and Y Wang and XJ Ma, PHYSICAL REVIEW E, 104, 014142 (2021). (DOI: 10.1103/PhysRevE.104.014142) (abstract)
Local Electric Fields in Aqueous Electrolytes, CI Drexler and OM Cracchiolo and RL Myers and HI Okur and AL Serrano and SA Corcelli and PS Cremer, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 8484-8493 (2021). (DOI: 10.1021/acs.jpcb.1c03257) (abstract)
Room-Temperature Plasticity of a Nanosized GaN Crystal, M Fujikane and S Nagao and D Chrobak and T Yokogawa and R Nowak, NANO LETTERS, 21, 6425-6431 (2021). (DOI: 10.1021/acs.nanolett.1c00773) (abstract)
Molecular Insights on the Wetting Behavior of a Surface Corrugated with Nanoscale Domed Pillars, LY Bai and K Kim and MY Ha and Y Ahn and J Jang, LANGMUIR, 37, 9336-9345 (2021). (DOI: 10.1021/acs.langmuir.0c03517) (abstract)
Advances in atomistic modeling and understanding of drying shrinkage in cementitious materials, MJA Qomi and L Brochard and T Honorio and I Maruyama and M Vandamme, CEMENT AND CONCRETE RESEARCH, 148, 106536 (2021). (DOI: 10.1016/j.cemconres.2021.106536) (abstract)
LAMMPS molecular dynamics simulation of methane decomposition on nickel thin films at high temperatures, K Miyazawa and Y Tanaka, SURFACE SCIENCE, 713, 121904 (2021). (DOI: 10.1016/j.susc.2021.121904) (abstract)
Molecular simulation study of oil-water two-phase fluid transport in shale inorganic nanopores, W Zhang and QH Feng and ZH Jin and XD Xing and S Wang, CHEMICAL ENGINEERING SCIENCE, 245, 116948 (2021). (DOI: 10.1016/j.ces.2021.116948) (abstract)
Deformation response of high entropy alloy nanowires, CJ Ruestes and D Farkas, JOURNAL OF MATERIALS SCIENCE, 56, 16447-16462 (2021). (DOI: 10.1007/s10853-021-06314-1) (abstract)
Effects of Welding Parameter on Atom-Scale Interfacial Diffusion Behavior of Al/Cu Dissimilar Friction Stir Welding, QH Li and ZB Dong and SD Ji and LS Yang and CC Tao and SZ Zhou and GX Hu, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 258, 2100123 (2021). (DOI: 10.1002/pssb.202100123) (abstract)
Mechanistic Investigation of Electrostatic Field-Enhanced Water Evaporation, JP Fei and B Ding and SW Koh and JY Ge and XL Wang and LQ Lee and ZX Sun and MQ Yao and YH Chen and HJ Gao and H Li, ADVANCED SCIENCE, 8, 2100875 (2021). (DOI: 10.1002/advs.202100875) (abstract)
Effect of Vanadium Oxide on the Structure and Li-Ion Conductivity of Lithium Silicate Glasses, A Gaddam and AR Allu and S Ganisetti and HR Fernandes and GE Stan and CC Negrila and AP Jamale and F Mear and L Montagne and JMF Ferreira, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 16843-16857 (2021). (DOI: 10.1021/acs.jpcc.1c05059) (abstract)
A molecular dynamics based cohesive zone model for interface failure under monotonic tension of 3D four direction SiCf/SiC composites, RQ Wang and JB Han and JX Mao and DY Hu and X Liu and XJ Guo, COMPOSITE STRUCTURES, 274, 114397 (2021). (DOI: 10.1016/j.compstruct.2021.114397) (abstract)
Water adsorption behaviour on (001) pyrophyllite surface from ab initio Density Functional Theory simulations, G Ulian and D Moro and G Valdre, APPLIED CLAY SCIENCE, 212, 106221 (2021). (DOI: 10.1016/j.clay.2021.106221) (abstract)
Controlling Movement at Nanoscale: Curvature Driven Mechanotaxis, LD Machado and RA Bizao and NM Pugno and DS Galvao, SMALL, 17, 2100909 (2021). (DOI: 10.1002/smll.202100909) (abstract)
Atomistic observations on the structure evolution of glass-ceramics induced by the cascade collisions, SH Zhang and XG Guo and S Yuan and YN Qi and ZJ Jin and RK Kang and DM Guo, APPLIED SURFACE SCIENCE, 566, 150699 (2021). (DOI: 10.1016/j.apsusc.2021.150699) (abstract)
Machine learning to predict aluminum segregation to magnesium grain boundaries, J Messina and RJ Luo and K Xu and GH Lu and HQ Deng and MA Tschopp and F Gao, SCRIPTA MATERIALIA, 204, 114150 (2021). (DOI: 10.1016/j.scriptamat.2021.114150) (abstract)
In-situ TEM observation and MD simulation of the reaction and transformation of < 100 > loops in tungsten during H (+)(2) & He+ dual- beam irradiation, YF Ding and L Guo and YP Li and XY Liu and G Ran and L Wu and X Qiu and HQ Deng and XY Wu and YM Li and XY Huang, SCRIPTA MATERIALIA, 204, 114154 (2021). (DOI: 10.1016/j.scriptamat.2021.114154) (abstract)
Soft-mode dynamics in the ferroelectric phase transition of GeTe, C Wang and JT Wu and ZZ Zeng and J Embs and YZ Pei and J Ma and Y Chen, NPJ COMPUTATIONAL MATERIALS, 7, 118 (2021). (DOI: 10.1038/s41524-021-00588-4) (abstract)
First-Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine-Learning Interatomic Potentials, B Mortazavi and M Silani and EV Podryabinkin and T Rabczuk and XY Zhuang and AV Shapeev, ADVANCED MATERIALS, 33, 2102807 (2021). (DOI: 10.1002/adma.202102807) (abstract)
Ultrafast X-Ray Diffraction Visualization of B1-B2 Phase Transition in KCl under Shock Compression, YY Zhang and YX Li and D Fan and NB Zhang and JW Huang and MX Tang and Y Cai and XL Zeng and T Sun and K Fezzaa and S Chen and SN Luo, PHYSICAL REVIEW LETTERS, 127, 045702 (2021). (DOI: 10.1103/PhysRevLett.127.045702) (abstract)
Theory and simulation of shock waves: Entropy production and energy conversion, B Hafskjold and D Bedeaux and S Kjelstrup and O Wilhelmsen, PHYSICAL REVIEW E, 104, 014131 (2021). (DOI: 10.1103/PhysRevE.104.014131) (abstract)
Molecular Dynamics Simulations of Lubricant Outflow in Porous Polyimide Retainers of Bearings, WB Chen and WZ Wang and H Liang and PZ Zhu, LANGMUIR, 37, 9162-9169 (2021). (DOI: 10.1021/acs.langmuir.1c01331) (abstract)
Unexpected Order-Disorder Transition in Diacetylene Alcohol Langmuir Films, T Rego and S Spagnoli and MC Faure and C Allain and B Coasne and J Malinge and C Shen and P Fontaine and M Goldmann, LANGMUIR, 37, 9034-9042 (2021). (DOI: 10.1021/acs.langmuir.1c01038) (abstract)
Droplet Nucleation and Growth in the Presence of Noncondensable Gas: A Molecular Dynamics Study, D Niu and HT Gao and GH Tang and YY Yan, LANGMUIR, 37, 9009-9016 (2021). (DOI: 10.1021/acs.langmuir.1c00961) (abstract)
Assessment of the classical nucleation theory in supercooled nickel by molecular dynamics, LGV Goncalves and JPB de Souza and ED Zanotto, MATERIALS CHEMISTRY AND PHYSICS, 272, 125011 (2021). (DOI: 10.1016/j.matchemphys.2021.125011) (abstract)
Machine learning atomic-scale stiffness in metallic glass, ZH Peng and ZY Yang and YJ Wang, EXTREME MECHANICS LETTERS, 48, 101446 (2021). (DOI: 10.1016/j.eml.2021.101446) (abstract)
Understanding imprint formation, plastic instabilities and hardness evolutions in FCC, BCC and HCP metal surfaces, J Varillas and J Ocenasek and J Torner and J Alcala, ACTA MATERIALIA, 217, 117122 (2021). (DOI: 10.1016/j.actamat.2021.117122) (abstract)
A coarse-grained-Atomistic multi-scale method to study the mechanical behavior of heterogeneous FCC nano-materials, AA Madadi and AR Khoei, COMPUTATIONAL MATERIALS SCIENCE, 199, 110725 (2021). (DOI: 10.1016/j.commatsci.2021.110725) (abstract)
Lithium and Sodium Ion Binding Mechanisms and Diffusion Rates in Lignin-Based Hard Carbon Models, DG Kizzire and AM Richter and DP Harper and DJ Keffer, ACS OMEGA, 6, 19883-19892 (2021). (DOI: 10.1021/acsomega.1c02787) (abstract)
Elastoplasticity Mediates Dynamical Heterogeneity Below the Mode Coupling Temperature, RN Chacko and FP Landes and G Biroli and O Dauchot and AJ Liu and DR Reichman, PHYSICAL REVIEW LETTERS, 127, 048002 (2021). (DOI: 10.1103/PhysRevLett.127.048002) (abstract)
Carbon Isotope Fractionation during Shale Gas Transport through Organic and Inorganic Nanopores from Molecular Simulations, G Wang and YW Ma and YZ Zhao and W Chen, ENERGY & FUELS, 35, 11992-12004 (2021). (DOI: 10.1021/acs.energyfuels.1c01448) (abstract)
Diffusion of Thin Nanorods in Polymer Melts, JL Wang and TC O'Connor and GS Grest and YT Zheng and M Rubinstein and T Ge, MACROMOLECULES, 54, 7051-7059 (2021). (DOI: 10.1021/acs.macromol.1c00989) (abstract)
Computational design of V-CoCrFeMnNi high-entropy alloys: An atomistic simulation study, WM Choi and JS Kim and WS Ko and DG Kim and YH Jo and SS Sohn and S Lee and BJ Lee, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 74, 102317 (2021). (DOI: 10.1016/j.calphad.2021.102317) (abstract)
Identification of elastic properties of interphase and interface in graphene-polymer nanocomposites by atomistic simulations, XX Lu and F Detrez and J Yvonnet and JB Bai, COMPOSITES SCIENCE AND TECHNOLOGY, 213, 108943 (2021). (DOI: 10.1016/j.compscitech.2021.108943) (abstract)
Mechanical behaviors of titanium nitride and carbide MXenes: A molecular dynamics study, SM Hatam-Lee and A Esfandiar and A Rajabpour, APPLIED SURFACE SCIENCE, 566, 150633 (2021). (DOI: 10.1016/j.apsusc.2021.150633) (abstract)
Removing basal-dissociated < c plus a > dislocations by {10(1)over- bar2} deformation twinning in magnesium alloys, XZ Zhou and HH Su and HQ Ye and ZQ Yang, ACTA MATERIALIA, 217, 117170 (2021). (DOI: 10.1016/j.actamat.2021.117170) (abstract)
Molecular dynamics study on the zeta potential and shear plane of montmorillonite in NaCl solutions, HF Pei and SQ Zhang, APPLIED CLAY SCIENCE, 212, 106212 (2021). (DOI: 10.1016/j.clay.2021.106212) (abstract)
tinyMD: Mapping molecular dynamics simulations to heterogeneous hardware using partial evaluation, RRL Machado and J Schmitt and S Eibl and J Eitzinger and R Leissa and S Hack and A Perard-Gayot and R Membarth and H Kostler, JOURNAL OF COMPUTATIONAL SCIENCE, 54, 101425 (2021). (DOI: 10.1016/j.jocs.2021.101425) (abstract)
Effect of structural transitions of n-hexadecane in nanoscale confinement on atomic friction, BS Baboukani and ND Watuthanthrige and ZJ Ye and PC Nalam, CARBON, 183, 428-437 (2021). (DOI: 10.1016/j.carbon.2021.07.035) (abstract)
Multiscale study of thermal conductivity of boron nitride nanosheets/paraffin thermal energy storage materials, SY Wu and QY Chen and DD Chen and DQ Peng and Y Ma, JOURNAL OF ENERGY STORAGE, 41, 102931 (2021). (DOI: 10.1016/j.est.2021.102931) (abstract)
Akhiezer mechanism dominates relaxation of propagons in amorphous material at room temperature, YX Liao and J Shiomi, JOURNAL OF APPLIED PHYSICS, 130, 035101 (2021). (DOI: 10.1063/5.0050159) (abstract)
Effect of surface properties and polymer chain length on polymer adsorption in solution, EY Lin and AL Frischknecht and KI Winey and RA Riggleman, JOURNAL OF CHEMICAL PHYSICS, 155, 034701 (2021). (DOI: 10.1063/5.0052121) (abstract)
Adsorption of semiflexible polymers in crowded environments, G Chauhan and ML Simpson and SM Abel, JOURNAL OF CHEMICAL PHYSICS, 155, 034904 (2021). (DOI: 10.1063/5.0054797) (abstract)
Phononic Thermal Transport along Graphene Grain Boundaries: A Hidden Vulnerability, Z Tong and A Pecchia and C Yam and T Dumitrica and T Frauenheim, ADVANCED SCIENCE, 8, 2101624 (2021). (DOI: 10.1002/advs.202101624) (abstract)
Cold welding behavior of metallic glass nanowires: Insights from large- scale numerical simulations, YH Zhang and JJ Li and HJ Zhou and YQ Hu and SH Ding and R Xia, JOURNAL OF MATERIALS SCIENCE, 56, 15906-15920 (2021). (DOI: 10.1007/s10853-021-06336-9) (abstract)
Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials, X Zhang and H Nguyen and JT Paci and SKRS Sankaranarayanan and JL Mendoza-Cortes and HD Espinosa, NPJ COMPUTATIONAL MATERIALS, 7, 113 (2021). (DOI: 10.1038/s41524-021-00573-x) (abstract)
A convolutional neural network for defect classification in Bragg coherent X-ray diffraction, B Lim and E Bellec and M Dupraz and S Leake and A Resta and A Coati and M Sprung and E Almog and E Rabkin and T Schulli and MI Richard, NPJ COMPUTATIONAL MATERIALS, 7, 115 (2021). (DOI: 10.1038/s41524-021-00583-9) (abstract)
Effect of irradiation on the atomic structure of borosilicate glasses, R Kumar and A Jan and M Bauchy and NMA Krishnan, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 6194-6206 (2021). (DOI: 10.1111/jace.18013) (abstract)
Modeling rarefied gas-solid surface interactions for Couette flow with different wall temperatures using an unsupervised machine learning technique, SM Nejad and E Iype and S Nedea and A Frijns and D Smeulders, PHYSICAL REVIEW E, 104, 015309 (2021). (DOI: 10.1103/PhysRevE.104.015309) (abstract)
Impact and wetting properties of Au nanoparticle on Cu(001) textured surfaces by molecular dynamics, AV Pham and TH Fang and VT Nguyen and TH Chen, MATERIALS CHEMISTRY AND PHYSICS, 272, 125039 (2021). (DOI: 10.1016/j.matchemphys.2021.125039) (abstract)
Effects of Strain Rate and Temperature on the Mechanical Properties of Simulated Silica Ionogels, R Skelton and RE Jones, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 8659-8671 (2021). (DOI: 10.1021/acs.jpcb.1c04564) (abstract)
Learning with Delayed Rewards-A Case Study on Inverse Defect Design in 2D Materials, S Banik and TD Loeffler and R Batra and H Singh and MJ Cherukara and SKRS Sankaranarayanan, ACS APPLIED MATERIALS & INTERFACES, 13, 36455-36464 (2021). (DOI: 10.1021/acsami.1c07545) (abstract)
Virtual voids method to generate low-density microporous carbon structures using quenched molecular dynamics simulation, ZF Luo and SA Burrows and XL Fan and SK Smoukov and ES Boek, CARBON, 183, 438-448 (2021). (DOI: 10.1016/j.carbon.2021.07.005) (abstract)
Polypyrrole derivatives for detection of toxic gases: A theoretical study, AP Coleone and BH Barboza and A Batagin-Neto, POLYMERS FOR ADVANCED TECHNOLOGIES, 32, 4464-4478 (2021). (DOI: 10.1002/pat.5449) (abstract)
Recent advances in design and applications of biomimetic self-assembled peptide hydrogels for hard tissue regeneration, H Najafi and M Jafari and G Farahavar and SS Abolmaali and N Azarpira and S Borandeh and R Ravanfar, BIO-DESIGN AND MANUFACTURING, 4, 735-756 (2021). (DOI: 10.1007/s42242-021-00149-0) (abstract)
Atomistic origin of brittle-to-ductile transition behavior of polycrystalline 3C-SiC in diamond cutting, L Zhao and WJ Hu and Q Zhang and JJ Zhang and JG Zhang and T Sun, CERAMICS INTERNATIONAL, 47, 23895-23904 (2021). (DOI: 10.1016/j.ceramint.2021.05.098) (abstract)
Molecular dynamics simulation of color centers in silicon carbide by helium and dual ion implantation and subsequent annealing, YX Fan and Y Song and ZW Xu and B Dong and JT Wu and M Rommel and K Zhang and JL Zhao and R Zhu and BS Li and Q Li and FZ Fang, CERAMICS INTERNATIONAL, 47, 24534-24544 (2021). (DOI: 10.1016/j.ceramint.2021.05.172) (abstract)
Thermoelectric Properties of Strained beta-Cu2Se, W Cao and ZY Wang and L Miao and J Shi and R Xiong, ACS APPLIED MATERIALS & INTERFACES, 13, 34367-34373 (2021). (DOI: 10.1021/acsami.1c08686) (abstract)
Insight into the structure-elastic property relationship of calcium silicate glasses: a multi-length scale approach, M Naji and O El Kssiri and S Ory and A Canizares and M Filali and P Simon and A Faik and Y Vaills, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 17973-17983 (2021). (DOI: 10.1039/d1cp02398e) (abstract)
Viscosity Overshoot in Biaxial Elongational Flow: Coarse-Grained Molecular Dynamics Simulation of Ring-Linear Polymer Mixtures, T Murashima and K Hagita and T Kawakatsu, MACROMOLECULES, 54, 7210-7225 (2021). (DOI: 10.1021/acs.macromol.1c00267) (abstract)
Crystal Plasticity Phase-Field Model with Crack Tip Enhancement Through a Concurrent Atomistic-Continuum Model, S Chakraborty and S Ghosh, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 155, 104563 (2021). (DOI: 10.1016/j.jmps.2021.104563) (abstract)
Atomistic understanding of interfacial processing mechanism of silicon in water environment: A ReaxFF molecular dynamics simulation, S Yuan and XG Guo and PH Li and SH Zhang and M Li and ZJ Jin and RK Kang and DM Guo and FM Liu and LM Zhang, FRONTIERS OF MECHANICAL ENGINEERING, 16, 570-579 (2021). (DOI: 10.1007/s11465-021-0642-6) (abstract)
Mechanical Training-Driven Structural Remodeling: A Rational Route for Outstanding Highly Hydrated Silk Materials, T Shu and ZC Lv and CT Chen and GX Gu and J Ren and LT Cao and Y Pei and SJ Ling and DL Kaplan, SMALL, 17, 2102660 (2021). (DOI: 10.1002/smll.202102660) (abstract)
High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys, RE Kubilay and A Ghafarollahi and F Maresca and WA Curtin, NPJ COMPUTATIONAL MATERIALS, 7, 112 (2021). (DOI: 10.1038/s41524-021-00577-7) (abstract)
Characterization of Nucleation Behavior in Temperature-Induced BCC-to- HCP Phase Transformation for High Entropy Alloy, XS Huang and LH Liu and WB Liao and JJ Huang and HB Sun and CY Yu, ACTA METALLURGICA SINICA- ENGLISH LETTERS, 34, 1546-1556 (2021). (DOI: 10.1007/s40195-021-01282-6) (abstract)
Mesoscopic simulations of the in situ NMR spectra of porous carbon based supercapacitors: electronic structure and adsorbent reorganisation effects, A Sasikumar and A Belhboub and C Bacon and AC Forse and JM Griffin and CP Grey and P Simon and C Merlet, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 15925-15934 (2021). (DOI: 10.1039/d1cp02130c) (abstract)
A general theory of polymer ejection tested in a quasi two-dimensional space, PY Hsiao and WY Chen, SCIENTIFIC REPORTS, 11, 14721 (2021). (DOI: 10.1038/s41598-021-94054-2) (abstract)
Disconnection-Mediated Transition in Segregation Structures at Twin Boundaries, CZ Hu and DL Medlin and R Dingreville, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 6875-6882 (2021). (DOI: 10.1021/acs.jpclett.1c02189) (abstract)
Insights into Superlow Friction and Instability of Hydrogenated Amorphous Carbon/Fluid Nanocomposite Interface, XW Li and XW Xu and JW Qi and DK Zhang and AY Wang and KR Lee, ACS APPLIED MATERIALS & INTERFACES, 13, 35173-35186 (2021). (DOI: 10.1021/acsami.1c09432) (abstract)
Unraveling the Role of Grain Boundary Anisotropy in Sintering: Implications for Nanoscale Manufacturing, O Hussein and M Alghalayini and SJ Dillon and F Abdeljawad, ACS APPLIED NANO MATERIALS, 4, 8039-8049 (2021). (DOI: 10.1021/acsanm.1c01322) (abstract)
Surface NH2-functionalized by C doping of boron nitride nanotube to improve the thermal conductivity of epoxy composites, S Zhang and WJ Chen and YS Zhao and KR Yang and B Du and LJ Ding and W Yang and SZ Wu, COMPOSITES PART B-ENGINEERING, 223, 109106 (2021). (DOI: 10.1016/j.compositesb.2021.109106) (abstract)
Molecular packing of non-fullerene acceptors for organic solar cells: Distinctive local morphology in Y6 vs. ITIC derivatives, G Kupgan and XK Chen and JL Bredas, MATERIALS TODAY ADVANCES, 11, 100154 (2021). (DOI: 10.1016/j.mtadv.2021.100154) (abstract)
Molecular dynamic insight into aluminum nanoparticles self-encapsulated by CNTs and their oxygen ignition, L Song and FQ Zhao and SY Xu and CC Ye and XH Ju, MATERIALS TODAY COMMUNICATIONS, 28, 102628 (2021). (DOI: 10.1016/j.mtcomm.2021.102628) (abstract)
Influence mechanism of defects on the subsurface damage and structural evolution of diamond in CMP process, S Yuan and XG Guo and SH Zhang and CY Zhang and PH Li and ZJ Jin and RK Kang and DM Guo, APPLIED SURFACE SCIENCE, 566, 150638 (2021). (DOI: 10.1016/j.apsusc.2021.150638) (abstract)
Experimental and theoretical study on dissociation thermodynamics and kinetics of hydrogen-propane hydrate, PF Wang and KH Li and JY Yang and JL Zhu and YS Zhao and Y Teng, CHEMICAL ENGINEERING JOURNAL, 426, 131279 (2021). (DOI: 10.1016/j.cej.2021.131279) (abstract)
Density functional theory study of the mechanical behavior of silicene and development of a Tersoff interatomic potential model tailored for elastic behavior, S Yoo and B Lee and K Kang, NANOTECHNOLOGY, 32, 295702 (2021). (DOI: 10.1088/1361-6528/abf26d) (abstract)
Borophene via Micromechanical Exfoliation, S Chahal and P Ranjan and M Motlag and SSRKC Yamijala and DJ Late and ES Sadki and GJ Cheng and P Kumar, ADVANCED MATERIALS, 33, 2102039 (2021). (DOI: 10.1002/adma.202102039) (abstract)
Molecular dynamics of rolling and twisting motion of amorphous nanoparticles, P Umstatter and HM Urbassek, SCIENTIFIC REPORTS, 11, 14591 (2021). (DOI: 10.1038/s41598-021-93984-1) (abstract)
Shear induced deformation twinning evolution in thermoelectric InSb, ZT Lu and B Huang and GD Li and XL Zhang and Q An and B Duan and PC Zhai and QJ Zhang and WA Goddard, NPJ COMPUTATIONAL MATERIALS, 7, 111 (2021). (DOI: 10.1038/s41524-021-00581-x) (abstract)
An investigation on the nano-abrasion wear mechanisms of KDP crystals, SY Yang and LC Zhang and ZH Wu, WEAR, 476, 203692 (2021). (DOI: 10.1016/j.wear.2021.203692) (abstract)
Structural anisotropy effect on the nanoscratching of monocrystalline 6H-silicon carbide, ZH Wu and LC Zhang and WD Liu, WEAR, 476, 203677 (2021). (DOI: 10.1016/j.wear.2021.203677) (abstract)
Scratching aluminium alloys-Modelling and experimental assessment of damage as function of the strain rate, M Varga and S Leroch and T Gross and H Rojacz and SJ Eder and M Grillenberger and MR Ripoll, WEAR, 476, 203670 (2021). (DOI: 10.1016/j.wear.2021.203670) (abstract)
Nano-tribological behavior of high-entropy alloys CrMnFeCoNi and CrFeCoNi under different conditions: A molecular dynamics study, YQ Tang and DY Li, WEAR, 476, 203583 (2021). (DOI: 10.1016/j.wear.2020.203583) (abstract)
Contribution of cold-work to the wear resistance of materials and its limitation-A study combining molecular dynamics modeling and experimental investigation, YQ Tang and HB Pan and DY Li, WEAR, 476, 203642 (2021). (DOI: 10.1016/j.wear.2021.203642) (abstract)
Micromechanics of material detachment during adhesive wear: A numerical assessment of Archard's wear model, R Aghababaei and K Zhao, WEAR, 476, 203739 (2021). (DOI: 10.1016/j.wear.2021.203739) (abstract)
Effect of chemical reaction on the thermal resistances of nickel/yttria-stablized zirconia interfaces in hydrogen environment, JL Zhou and LH Zhang and HR Sun and J Zhang and Z Zhong, JOURNAL OF POWER SOURCES, 506, 230264 (2021). (DOI: 10.1016/j.jpowsour.2021.230264) (abstract)
Study on the evolution mechanism of subsurface defects in nickel-based single crystal alloy during atomic and close-to-atomic scale cutting, ZP Hao and ZZ Lou and YH Fan, JOURNAL OF MANUFACTURING PROCESSES, 68, 14-33 (2021). (DOI: 10.1016/j.jmapro.2021.07.013) (abstract)
Grain size dependence of cracking performance in polycrystalline NiTi alloys, GQ Xie and F Wang and B Song and JL Cheng and J Wang and XG Zeng, JOURNAL OF ALLOYS AND COMPOUNDS, 884, 161132 (2021). (DOI: 10.1016/j.jallcom.2021.161132) (abstract)
Anomalous Behavior of Viscosity and Electrical Conductivity of MgSiO3 Melt at Mantle Conditions, HY Luo and BB Karki and DB Ghosh and HM Bao, GEOPHYSICAL RESEARCH LETTERS, 48, e2021GL093573 (2021). (DOI: 10.1029/2021GL093573) (abstract)
Update 1.1 to "pysimm: A python package for simulation of molecular systems'', (PII: S2352711016300395), AG Demidov and BLA Perera and ME Fortunato and SB Lin and CM Colina, SOFTWAREX, 15, 100749 (2021). (DOI: 10.1016/j.softx.2021.100749) (abstract)
Bridging the gap between simulated and experimental ionic conductivities in lithium superionic conductors, J Qi and S Banerjee and Y Zuo and C Chen and Z Zhu and MLH Chandrappa and X Li and SP Ong, MATERIALS TODAY PHYSICS, 21, 100463 (2021). (DOI: 10.1016/j.mtphys.2021.100463) (abstract)
Molecular dynamics simulation of primary radiation damage in W-Ta alloys: Effect of tantalum, RY Qiu and YC Chen and LX Liu and ZX Liu and N Gao and WY Hu and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 556, 153162 (2021). (DOI: 10.1016/j.jnucmat.2021.153162) (abstract)
Structures and diffusion motions of K and Ca in biomass ash slags from molecular dynamics simulations, C Ma and N Skoglund and M Carlborg and M Brostrom, FUEL, 302, 121072 (2021). (DOI: 10.1016/j.fuel.2021.121072) (abstract)
Sintering Mechanism of Core@Shell Metal@Metal Oxide Nanoparticles, N Eom and ME Messing and J Johansson and K Deppert, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 16220-16227 (2021). (DOI: 10.1021/acs.jpcc.1c03598) (abstract)
Atomistic Insights into the Anisotropic and Low Thermal Conductivity in Neopentyl Glycol Crystals: A Molecular Dynamics Study, SM Wang and L Sun and B Li and L Dai, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 15853-15862 (2021). (DOI: 10.1021/acs.jpcc.1c04035) (abstract)
Armored Droplets as Soft Nanocarriers for Encapsulation and Release under Flow Conditions, F Sicard and J Toro-Mendoza, ACS NANO, 15, 11406-11416 (2021). (DOI: 10.1021/acsnano.1c00955) (abstract)
Spall damage in single crystal tin under shock wave loading: A molecular dynamics simulation, XX Wang and AM He and TT Zhou and P Wang, MECHANICS OF MATERIALS, 160, 103991 (2021). (DOI: 10.1016/j.mechmat.2021.103991) (abstract)
Heat Transfer Mechanisms and Tunable Thermal Conductivity Anisotropy in Two-Dimensional Covalent Organic Frameworks with Adsorbed Gases, A Giri and PE Hopkins, NANO LETTERS, 21, 6188-6193 (2021). (DOI: 10.1021/acs.nanolett.1c01863) (abstract)
Supersonic Impact Response of Polymer Thin Films via Large-Scale Atomistic Simulations, AL Bowman and EP Chan and WB Lawrimore and JK Newman, NANO LETTERS, 21, 5991-5997 (2021). (DOI: 10.1021/acs.nanolett.1c00961) (abstract)
Improved ductility by coupled motion of grain boundaries in nanocrystalline B2-FeCo alloys, YL Li and X Cheng and WH Duan and WJ Qiang, COMPUTATIONAL MATERIALS SCIENCE, 198, 110703 (2021). (DOI: 10.1016/j.commatsci.2021.110703) (abstract)
Modeling the temperature of maximum density of aqueous tert-butanol solutions, MS Marques and E Lomba and EG Noya and D Gonzalez-Salgado and M Barbosa, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 582, 126243 (2021). (DOI: 10.1016/j.physa.2021.126243) (abstract)
Tunable anisotropic thermal transport in porous carbon foams: The role of phonon coupling, XK Chen and XY Hu and P Jia and ZX Xie and J Liu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 206, 106576 (2021). (DOI: 10.1016/j.ijmecsci.2021.106576) (abstract)
Ab initio based interionic interactions in calcium aluminotitanate oxide melts: structure and diffusion, N Jakse and CMS Alvares and A Pisch, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 285401 (2021). (DOI: 10.1088/1361-648X/abfc0f) (abstract)
Enhanced lattice distortion, yield strength, critical resolved shear stress, and improving mechanical properties of transition-metals doped CrCoNi medium entropy alloy, ML Ali, RSC ADVANCES, 11, 23719-23724 (2021). (DOI: 10.1039/d1ra02073k) (abstract)
The phase diagram of carbon dioxide from correlation functions and a many-body potential, AA Chen and A Do and TA Pascal, JOURNAL OF CHEMICAL PHYSICS, 155, 024503 (2021). (DOI: 10.1063/5.0054314) (abstract)
Atomic-scale investigation on fretting wear mechanism of gamma phase in a cast Ti-45Al alloy, DS Wen and BB Kong and SR Wang and MY Zhang and GQ Wang and XY Wang and T Xiao and S Li, APPLIED SURFACE SCIENCE, 565, 150555 (2021). (DOI: 10.1016/j.apsusc.2021.150555) (abstract)
Coupled Monte Carlo and Molecular Dynamics Simulations on Interfacial Properties of Antifouling Polymer Membranes, YQ Chen and AJ Schultz and JR Errington, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 8193-8204 (2021). (DOI: 10.1021/acs.jpcb.1c01966) (abstract)
Molecular dynamics simulation of indentation on nanocoated surfaces: A comparison between 3D and 2D plane strain models, AZ Mani and UB Jayadeep and R Ramaseshan, JOURNAL OF MATERIALS RESEARCH, 36, 3063-3073 (2021). (DOI: 10.1557/s43578-021-00298-z) (abstract)
Effects of diffused hydrogen atoms on thermomechanical properties and contact behavior of a diamond-like carbon film, B Dankesreiter and JG Song and SM Rahman and NMR Shah and CD Yeo, JOURNAL OF APPLIED PHYSICS, 130, 025303 (2021). (DOI: 10.1063/5.0051339) (abstract)
Molecular investigation on the desorption process of alkane contaminant from fused silica surface in nonionic surfactant solution, RQ Shen and QS Bai and YH Li and YB Guo and P Zhang, APPLIED SURFACE SCIENCE, 565, 150516 (2021). (DOI: 10.1016/j.apsusc.2021.150516) (abstract)
A general approach for calculating melt-solid impurity segregation coefficients based on thermodynamic integration, JP Luo and YJ Cheng and CY Zhou and T Sinno and LJ Liu, JOURNAL OF APPLIED PHYSICS, 130, 025702 (2021). (DOI: 10.1063/5.0051245) (abstract)
2D Heterostructure of Amorphous CoFeB Coating Black Phosphorus Nanosheets with Optimal Oxygen Intermediate Absorption for Improved Electrocatalytic Water Oxidation, HY Chen and JX Chen and P Ning and X Chen and JH Liang and X Yao and D Chen and LS Qin and YX Huang and ZH Wen, ACS NANO, 15, 12418-12428 (2021). (DOI: 10.1021/acsnano.1c04715) (abstract)
How Does the Step on Graphite Surface Impact Ice Nucleation?, QM Xu and H Wang and JY Wu and ZS Zhang, CRYSTAL GROWTH & DESIGN, 21, 4354-4361 (2021). (DOI: 10.1021/acs.cgd.1c00253) (abstract)
Coarse-grained molecular dynamics simulations of clay compression, S Bandera and C O'Sullivan and P Tangney and S Angioletti-Uberti, COMPUTERS AND GEOTECHNICS, 138, 104333 (2021). (DOI: 10.1016/j.compgeo.2021.104333) (abstract)
Cold-rolling induced residual stress effect on the shock response of crystalline-metallic glass (Cu-CuZr) nanolaminates by molecular dynamics simulation, KV Reddy and S Pal, MATERIALS CHEMISTRY AND PHYSICS, 272, 125010 (2021). (DOI: 10.1016/j.matchemphys.2021.125010) (abstract)
Towards modeling spatiotemporal processes in metal-organic frameworks, V Van Speybroeck and S Vandenhaute and AEJ Hoffman and SMJ Rogge, TRENDS IN CHEMISTRY, 3, 605-619 (2021). (DOI: 10.1016/j.trechm.2021.04.003) (abstract)
Modeling of glass transition process and elastic properties of Zr-Nb amorphous alloys, SS Kliavinek and LN Kolotova, JOURNAL OF NON- CRYSTALLINE SOLIDS, 571, 121052 (2021). (DOI: 10.1016/j.jnoncrysol.2021.121052) (abstract)
Structural and transport properties of FeO-TiO2-SiO2 systems: Insights from molecular dynamics simulations, HL Fan and RX Wang and ZF Xu and HM Duan and DF Chen, JOURNAL OF NON-CRYSTALLINE SOLIDS, 571, 121049 (2021). (DOI: 10.1016/j.jnoncrysol.2021.121049) (abstract)
Substrate curvature dependence of intrinsic contact angles, C Ma and C Chen and Z Xu and CJ Lv and QS Zheng, EXTREME MECHANICS LETTERS, 48, 101388 (2021). (DOI: 10.1016/j.eml.2021.101388) (abstract)
Single-Chain Conformation of Poly(alpha-olefins) in Dilute Solutions at the Crossover between Linear and Bottlebrush Architectures, CR Lopez- Barron and F Vargas-Lara and SH Kang, MACROMOLECULES, 54, 6854-6866 (2021). (DOI: 10.1021/acs.macromol.1c00725) (abstract)
Elastoplastic behavior of the gamma-phase in Ni-based single crystal superalloys: A molecular dynamics study considering Re and temperature effect, Q Yin and RH Wu and JP Wang and SQ Chen and YD Lian and ZX Wen, MECHANICS OF MATERIALS, 160, 103989 (2021). (DOI: 10.1016/j.mechmat.2021.103989) (abstract)
Accurate and Compatible Force Fields for Molecular Oxygen, Nitrogen, and Hydrogen to Simulate Gases, Electrolytes, and Heterogeneous Interfaces, SY Wang and KY Hou and H Heinz, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 5198-5213 (2021). (DOI: 10.1021/acs.jctc.0c01132) (abstract)
Molecular Dynamics Simulations of Energy Dissipation on Amorphous Solid Water: Testing the Validity of Equipartition, A Fredon and GC Groenenboom and HM Cuppen, ACS EARTH AND SPACE CHEMISTRY, 5, 2032-2041 (2021). (DOI: 10.1021/acsearthspacechem.1c00116) (abstract)
Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters, S Gehrke and P Ray and T Stettner and A Balducci and B Kirchner, CHEMSUSCHEM, 14, 3315-3324 (2021). (DOI: 10.1002/cssc.202100660) (abstract)
Efficient water desalination with graphene nanopores obtained using artificial intelligence, YY Wang and ZL Cao and AB Farimani, NPJ 2D MATERIALS AND APPLICATIONS, 5, 66 (2021). (DOI: 10.1038/s41699-021-00246-9) (abstract)
Atomic vibration as an indicator of the propensity for configurational rearrangements in metallic glasses, HY Fan and Z Fan and XJ Liu and ZP Lu and E Ma, MATERIALS HORIZONS, 8, 2359-2372 (2021). (DOI: 10.1039/d1mh00491c) (abstract)
Relaxation moduli of glass-forming systems: temperature effects and fluctuations, L Klochko and J Baschnagel and JP Wittmer and AN Semenov, SOFT MATTER, 17, 7867-7892 (2021). (DOI: 10.1039/d1sm00778e) (abstract)
Relaxation of Thermal Capillary Waves for Nanoscale Liquid Films on Anisotropic-Slip Substrates, YX Zhang and DA Lockerby and JE Sprittles, LANGMUIR, 37, 8667-8676 (2021). (DOI: 10.1021/acs.langmuir.1c00352) (abstract)
Effect of defects and defect distribution on Li-diffusion and elastic properties of anti-perovskite Li3OCl solid electrolyte, A Baktash and B Demir and QH Yuan and DJ Searles, ENERGY STORAGE MATERIALS, 41, 614-622 (2021). (DOI: 10.1016/j.ensm.2021.06.039) (abstract)
Theory of twin strengthening in fcc high entropy alloys, RE Kubilay and WA Curtin, ACTA MATERIALIA, 216, 117119 (2021). (DOI: 10.1016/j.actamat.2021.117119) (abstract)
Temperature and defect effects on the mechanical properties of pentadiamond, HS Qin and GQ Zhang and YY Zhang and L Qin and YL Liu and QX Pei, DIAMOND AND RELATED MATERIALS, 118, 108523 (2021). (DOI: 10.1016/j.diamond.2021.108523) (abstract)
Graphene-reinforced copper matrix composites: Insights into interfacial mechanical properties of the "bottom-up" hybrid configuration, L Fan and WJ Yao and YM Wang, DIAMOND AND RELATED MATERIALS, 118, 108519 (2021). (DOI: 10.1016/j.diamond.2021.108519) (abstract)
3D Atomic-Scale Dynamics of Laser-Light-Induced Restructuring of Nanoparticles Unraveled by Electron Tomography, W Albrecht and EA Irmak and T Altantzis and A Pedrazo-Tardajos and A Skorikov and TS Deng and JES van der Hoeven and A van Blaaderen and S Van Aert and S Bals, ADVANCED MATERIALS, 33, 2100972 (2021). (DOI: 10.1002/adma.202100972) (abstract)
CONI-Net: Machine Learning of Separable Intermolecular Force Fields, M Konrad and W Wenzel, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 4996-5006 (2021). (DOI: 10.1021/acs.jctc.1c00328) (abstract)
Shear deformation mechanical performance of Ni-Co alloy nanoplate by molecular dynamics simulation, Q Gao and XF Lu and X Guo and JQ Ren and HT Xue and FL Tang and YT Ding, MODERN PHYSICS LETTERS B, 35, 2150323 (2021). (DOI: 10.1142/S0217984921503231) (abstract)
Shear response in crystalline models of poly(p-phenylene terephthalamide), G Fiorin and MJ Dello Stritto and S Percec and ML Klein, MOLECULAR PHYSICS, 119 (2021). (DOI: 10.1080/00268976.2021.1948122) (abstract)
The influence of temperature and energy on defect evolution and clustering during cascade in GaAs, TX Jia and ZJ Wang and YY Xue and QL Jiao and X Yang and X Nie and SK Lai and WY Ma and BP He and MB Liu, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 502, 198-204 (2021). (DOI: 10.1016/j.nimb.2021.07.003) (abstract)
Adsorption efficiency of glycyrrhiza glabra root toward heavy metal ions: Experimental and molecular dynamics simulation study on removing copper ions from wastewater, S Pirsalami and S Bagherpour and ME Bahrololoom and M Riazi, SEPARATION AND PURIFICATION TECHNOLOGY, 275, 119215 (2021). (DOI: 10.1016/j.seppur.2021.119215) (abstract)
Superior lubrication and electrical stability of graphene as highly effective solid lubricant at sliding electrical contact interface, HJ Lang and YM Xu and PZ Zhu and YT Peng and K Zou and K Yu and Y Huang, CARBON, 183, 53-61 (2021). (DOI: 10.1016/j.carbon.2021.07.016) (abstract)
Bonding few-layered graphene via collision with high-speed fullerenes, J Shi and CW Hu and S Sun and B Song and QH Qin, NANOTECHNOLOGY, 32, 285704 (2021). (DOI: 10.1088/1361-6528/abf5fc) (abstract)
Characterization of amorphous LixSi structures from ReaxFF via accelerated exploration of local minima, F Fernandez and SA Paz and M Otero and D Barraco and EPM Leiva, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 16776-16784 (2021). (DOI: 10.1039/d1cp02216d) (abstract)
Transfer operators from optimal transport plans for coherent set detection, P Koltai and J von Lindheim and S Neumayer and G Steidl, PHYSICA D-NONLINEAR PHENOMENA, 426, 132980 (2021). (DOI: 10.1016/j.physd.2021.132980) (abstract)
Flexoelectric effect in boron nitride-graphene heterostructures, SI Kundalwal and VK Choyal and V Choyal, ACTA MECHANICA, 232, 3781-3800 (2021). (DOI: 10.1007/s00707-021-03022-4) (abstract)
Ultrahigh Convergent Thermal Conductivity of Carbon Nanotubes from Comprehensive Atomistic Modeling, G Barbalinardo and ZK Chen and HK Dong and ZY Fan and D Donadio, PHYSICAL REVIEW LETTERS, 127, 025902 (2021). (DOI: 10.1103/PhysRevLett.127.025902) (abstract)
Binary mixtures of locally coupled mobile oscillators, G Paulo and M Tasinkevych, PHYSICAL REVIEW E, 104, 014204 (2021). (DOI: 10.1103/PhysRevE.104.014204) (abstract)
Nonuniqueness of fluctuating momentum in coarse-grained systems, MR Parsa and C Kim and AJ Wagner, PHYSICAL REVIEW E, 104, 015304 (2021). (DOI: 10.1103/PhysRevE.104.015304) (abstract)
Heavy radiation damage in alpha zirconium at cryogenic temperature: A computational study, JT Tian and H Wang and QJ Feng and J Zheng and X Liu and W Zhou, JOURNAL OF NUCLEAR MATERIALS, 555, 153159 (2021). (DOI: 10.1016/j.jnucmat.2021.153159) (abstract)
Neural-network model for force prediction in multi-principal-element alloys, R Singh and P Singh and A Sharma and OR Bingol and A Balu and G Balasubramanian and A Krishnamurthy and S Sarkar and DD Johnson, COMPUTATIONAL MATERIALS SCIENCE, 198, 110693 (2021). (DOI: 10.1016/j.commatsci.2021.110693) (abstract)
Accelerating finite-temperature Kohn-Sham density functional theory with deep neural networks, JA Ellis and L Fiedler and GA Popoola and NA Modine and JA Stephens and AP Thompson and A Cangi and S Rajamanickam, PHYSICAL REVIEW B, 104, 035120 (2021). (DOI: 10.1103/PhysRevB.104.035120) (abstract)
Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials, K Gubaev and Y Ikeda and F Tasnadi and J Neugebauer and AV Shapeev and B Grabowski and F Kormann, PHYSICAL REVIEW MATERIALS, 5, 073801 (2021). (DOI: 10.1103/PhysRevMaterials.5.073801) (abstract)
Mechanical Properties of Single-Layer Diamond Reinforced Poly(vinyl alcohol) Nanocomposites through Atomistic Simulation, CK Li and ZY Zhang and HF Zhan and ZQ Zheng and JS Bai and YT Gu, MACROMOLECULAR MATERIALS AND ENGINEERING, 306, 2100292 (2021). (DOI: 10.1002/mame.202100292) (abstract)
Interplay between hysteresis and nonlocality during onset and arrest of flow in granular materials, S Mowlavi and K Kamrin, SOFT MATTER, 17, 7359-7375 (2021). (DOI: 10.1039/d1sm00659b) (abstract)
Quantifying Chemical Composition and Cross-link Effects on EPDM Elastomer Viscoelasticity with Molecular Dynamics, A Wang and F Vargas- Lara and JM Younker and KA Iyer and KR Shull and S Keten, MACROMOLECULES, 54, 6780-6789 (2021). (DOI: 10.1021/acs.macromol.1c00162) (abstract)
Ion Pairing Mediates Molecular Organization Across Liquid/Liquid Interfaces, L Lin and AU Chowdhury and YZ Ma and RL Sacci and J Katsaras and K Hong and CP Collier and JMY Carrillo and B Doughty, ACS APPLIED MATERIALS & INTERFACES, 13, 33734-33743 (2021). (DOI: 10.1021/acsami.1c09763) (abstract)
Severe grain rotation behavior of L12-B2 nano lamellar eutectic structure, LL Wang and JQ Zhou and HX Liu and F Zhang, MATERIALS LETTERS, 302, 130393 (2021). (DOI: 10.1016/j.matlet.2021.130393) (abstract)
Computational Prediction of Mechanical Properties of PA6-Graphene/Carbon Nanotube Nanocomposites, WA Pisani and DN Wedgeworth and MR Roth and JK Newman and MK Shukla, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 15569-15578 (2021). (DOI: 10.1021/acs.jpcc.1c03410) (abstract)
Swelling of Montmorillonite from Molecular Simulations: Hydration Diagram and Confined Water Properties, L Brochard, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 15527-15543 (2021). (DOI: 10.1021/acs.jpcc.1c02659) (abstract)
Mechanical properties and deformation mechanisms in CoCrFeMnNi high entropy alloys: A molecular dynamics study, KT Chen and TJ Wei and GC Li and MY Chen and YS Chen and SW Chang and HW Yen and CS Chen, MATERIALS CHEMISTRY AND PHYSICS, 271, 124912 (2021). (DOI: 10.1016/j.matchemphys.2021.124912) (abstract)
Atomistic and macroscopic characterization of nanoscale thin film liquid-vapor phase change phenomena, MM Alam and MSH Thakur and M Islam and MN Hasan and Y Mitsutake and M Monde, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 170, 107159 (2021). (DOI: 10.1016/j.ijthermalsci.2021.107159) (abstract)
Processing outcomes of atomic force microscope tip-based nanomilling with different trajectories on single-crystal silicon, JQ Wang and YD Yan and ZH Li and YQ Geng and XC Luo and PF Fan, PRECISION ENGINEERING- JOURNAL OF THE INTERNATIONAL SOCIETIES FOR PRECISION ENGINEERING AND NANOTECHNOLOGY, 72, 480-490 (2021). (DOI: 10.1016/j.precisioneng.2021.06.009) (abstract)
Understanding the scaling of boson peak through insensitivity of elastic heterogeneity to bending rigidity in polymer glasses, N Tomoshige and S Goto and H Mizuno and T Mori and K Kim and N Matubayasi, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 274002 (2021). (DOI: 10.1088/1361-648X/abfd51) (abstract)
Assessment of empirical interatomic potential to predict thermal conductivity in ThO2 and UO2, MM Jin and M Khafizov and C Jiang and SX Zhou and CA Marianetti and MS Bryan and ME Manley and DH Hurley, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 275402 (2021). (DOI: 10.1088/1361-648X/abdc8f) (abstract)
Irradiation-enhanced diffusion and diffusion-limited creep in U3Si2, MWD Cooper and KA Gamble and L Capolungo and C Matthews and DA Andersson and B Beeler and CR Stanek and K Metzger, JOURNAL OF NUCLEAR MATERIALS, 555, 153129 (2021). (DOI: 10.1016/j.jnucmat.2021.153129) (abstract)
Sputtering of surfaces by ion irradiation: A comparison of molecular dynamics and binary collision approximation models to laboratory measurements, LS Morrissey and OJ Tucker and RM Killen and S Nakhla and DW Savin, JOURNAL OF APPLIED PHYSICS, 130, 013302 (2021). (DOI: 10.1063/5.0051073) (abstract)
Nanorheology of active-passive polymer mixtures differentiates between linear and ring polymer topology, A Papale and J Smrek and A Rosa, SOFT MATTER, 17, 7111-7117 (2021). (DOI: 10.1039/d1sm00665g) (abstract)
Correlation between complexity and mechanical recovery of metallic nanoarchitecture structures, H Ke and J Ma and I Mastorakos, MRS COMMUNICATIONS, 11, 510-516 (2021). (DOI: 10.1557/s43579-021-00065-5) (abstract)
Pleomorphism and multidirectional combination of Si crystal nucleation during solidification, LX Li and TH Gao and Q Xie and Q Chen and ZA Tian and YC Liang and B Wang, JOURNAL OF MATERIALS SCIENCE, 56, 15960-15970 (2021). (DOI: 10.1007/s10853-021-06313-2) (abstract)
High-temperature polymers with record-high breakdown strength enabled by rationally designed chain-packing behavior in blends, QY Zhang and X Chen and B Zhang and T Zhang and WC Lu and Z Chen and ZY Liu and SH Kim and B Donovan and RJ Warzoha and ED Gomez and J Bernholc and QM Zhang, MATTER, 4, 2448-2459 (2021). (DOI: 10.1016/j.matt.2021.04.026) (abstract)
Probing the dynamics of water over multiple pore scales in cement by atomistic simulations, SM Mutisya and JM de Almeida and CR Miranda, APPLIED SURFACE SCIENCE, 565, 150426 (2021). (DOI: 10.1016/j.apsusc.2021.150426) (abstract)
Subpercent Local Strains Due to the Shapes of Gold Nanorods Revealed by Data-Driven Analysis, K Aso and J Maebe and XQ Tran and T Yamamoto and Y Oshima and S Matsumura, ACS NANO, 15, 12077-12085 (2021). (DOI: 10.1021/acsnano.1c03413) (abstract)
Strengthening behaviour of continuous graphene network in metal matrix composites, YJ Yang and MB Liu and SQ Zhou and WJ Ren and QH Zhou and W Zhang, CARBON, 182, 825-836 (2021). (DOI: 10.1016/j.carbon.2021.06.067) (abstract)
On the molecular correlations that result in field-dependent conductivities in electrolyte solutions, D Lesnicki and CY Gao and DT Limmer and B Rotenberg, JOURNAL OF CHEMICAL PHYSICS, 155, 014507 (2021). (DOI: 10.1063/5.0052860) (abstract)
Effects of polymers on the cavitating flow around a cylinder: A large- scale molecular dynamics analysis, Y Asano and H Watanabe and H Noguchi, JOURNAL OF CHEMICAL PHYSICS, 155, 014905 (2021). (DOI: 10.1063/5.0056988) (abstract)
Can force fields developed for carbon nanomaterials describe the isomerization energies of fullerenes?, A Aghajamali and A Karton, CHEMICAL PHYSICS LETTERS, 779, 138853 (2021). (DOI: 10.1016/j.cplett.2021.138853) (abstract)
Polyelectrolyte Complex Coacervation across a Broad Range of Charge Densities, AE Neitzel and YN Fang and BY Yu and AM Rumyantsev and JJ de Pablo and MV Tirrell, MACROMOLECULES, 54, 6878-6890 (2021). (DOI: 10.1021/acs.macromol.1c00703) (abstract)
Full energy range primary radiation damage model, QG Yang and P Olsson, PHYSICAL REVIEW MATERIALS, 5, 073602 (2021). (DOI: 10.1103/PhysRevMaterials.5.073602) (abstract)
Impact of PEGDA photopolymerization in micro-stereolithography on 3D printed hydrogel structure and swelling, AS Alketbi and YF Shi and HX Li and A Raza and TJ Zhang, SOFT MATTER, 17, 7188-7195 (2021). (DOI: 10.1039/d1sm00483b) (abstract)
Strontium Stannate as an Alternative Anode Material for Li-Ion Batteries, YA Zulueta and R Mut and S Kaya and JA Dawson and MT Nguyen, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14947-14956 (2021). (DOI: 10.1021/acs.jpcc.1c02652) (abstract)
Determination of Vacancy Formation Energies in Binary UZr Alloys Using Special Quasirandom Structure Methods, D Vizoso and C Deo, FRONTIERS IN MATERIALS, 8, 692660 (2021). (DOI: 10.3389/fmats.2021.692660) (abstract)
Gradient nanotwinned CrCoNi medium-entropy alloy with strength- ductility synergy, SQ Yuan and B Gan and L Qian and B Wu and H Fu and HH Wu and CF Cheung and XS Yang, SCRIPTA MATERIALIA, 203, 114117 (2021). (DOI: 10.1016/j.scriptamat.2021.114117) (abstract)
Achieving an ultralow emission of nitrogen oxides by using activated carbon with hydrophobic modification, ZQ Fang and JB Tao and XH Yu and SL Zhao and HL Li and ST Tu, JOURNAL OF CLEANER PRODUCTION, 315 (2021). (DOI: 10.1016/j.jclepro.2021.128165) (abstract)
Understanding the Role of Self-Adhesion in Crumpling Behaviors of Sheet Macromolecules, YC Liao and ZF Li and S Ghazanfari and Fatima and AB Croll and WJ Xia, LANGMUIR, 37, 8627-8637 (2021). (DOI: 10.1021/acs.langmuir.1c01545) (abstract)
Microscopic and macroscopic analyses of the interaction mechanism between defect growth and dislocation emission in single-crystal aluminum, XT Li and SY Peng and X Zhang and XY Jiang and QY Wang, FATIGUE & FRACTURE OF ENGINEERING MATERIALS & STRUCTURES, 44, 3008-3022 (2021). (DOI: 10.1111/ffe.13537) (abstract)
Influence of the second phase on protein adsorption on biodegradable Mg alloys' surfaces: Comparative experimental and molecular dynamics simulation studies, HY Wang and HN Yuan and JM Wang and EG Zhang and MY Bai and YF Sun and JF Wang and SJ Zhu and YF Zheng and SK Guan, ACTA BIOMATERIALIA, 129, 323-332 (2021). (DOI: 10.1016/j.actbio.2021.03.063) (abstract)
Strain Effects on the Diffusion Properties of Near-Surface Self- Interstitial Atoms and Adatoms in Tungsten, BC Sun and D Maroudas and BD Wirth and E Martinez, FRONTIERS IN MATERIALS, 8, 678858 (2021). (DOI: 10.3389/fmats.2021.678858) (abstract)
Molecular dynamics simulation of phase transition by thermal spikes in monoclinic ZrO2, ZH Zhao and GH Qu and JC Yao and DM Min and PF Zhai and J Liu and ST Li, ACTA PHYSICA SINICA, 70, 136101 (2021). (DOI: 10.7498/aps.70.20201861) (abstract)
Molecular dynamics simulation on dynamic behaviors of nanodroplets impinging on solid surfaces decorated with nanopillars, L Pan and H Zhang and GB Lin, ACTA PHYSICA SINICA, 70, 134704 (2021). (DOI: 10.7498/aps.70.20210094) (abstract)
Thermal conductivity of random polycrystalline BC3 nanosheets: A step towards realistic simulation of 2D structures, S Fooladpanjeh and F Yousefi and F Molaei and MZ Dehaghani and SM Sajadi and O Abida and S Habibzadeh and AH Mashhadzadeh and MR Saeb, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 107, 107977 (2021). (DOI: 10.1016/j.jmgm.2021.107977) (abstract)
Molecular insights from theoretical calculations explain the differences in affinity and diffusion of airborne contaminants on surfaces of hBN and graphene, E Otyepkova and K Skladanova and M Pykal and BB Prudilova and J Kaslik and K Cepe and P Banas and P Lazar and M Otyepka, APPLIED SURFACE SCIENCE, 565, 150382 (2021). (DOI: 10.1016/j.apsusc.2021.150382) (abstract)
Lattice transformation in grain boundary migration via shear coupling and transition to sliding in face-centered-cubic copper, B Li and J Leung, ACTA MATERIALIA, 215, 117127 (2021). (DOI: 10.1016/j.actamat.2021.117127) (abstract)
Engineering Model for Predicting the Intradiffusion Coefficients of Hydrogen and Oxygen in Vapor, Liquid, and Supercritical Water based on Molecular Dynamics Simulations, IN Tsimpanogiannis and S Maity and AT Celebi and OA Moultos, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 66, 3226-3244 (2021). (DOI: 10.1021/acs.jced.1c00300) (abstract)
Insights into the nano-structure of oil-brine-kaolinite interfaces: Molecular dynamics and implications for enhanced oil recovery, YQ Chen and Q Xie and VJ Niasar, APPLIED CLAY SCIENCE, 211, 106203 (2021). (DOI: 10.1016/j.clay.2021.106203) (abstract)
Multiscale analyses of the interaction between dislocation and sigma 9 symmetric tilt grain boundaries in Fe-Si bicrystals by nanoindentation technique, M Wakeda and YL Chang and S Ii and T Ohmura, INTERNATIONAL JOURNAL OF PLASTICITY, 145, 103047 (2021). (DOI: 10.1016/j.ijplas.2021.103047) (abstract)
Understanding the plasticity contributions during laser-shock loading and spall failure of Cu microstructures at the atomic scales, MJ Echeverria and S Galitskiy and A Mishra and R Dingreville and AM Dongare, COMPUTATIONAL MATERIALS SCIENCE, 198, 110668 (2021). (DOI: 10.1016/j.commatsci.2021.110668) (abstract)
Spin-lattice dynamics of surface vs core magnetization in Fe nanoparticles, G dos Santos and R Meyer and R Aparicio and J Tranchida and EM Bringa and HM Urbassek, APPLIED PHYSICS LETTERS, 119, 012404 (2021). (DOI: 10.1063/5.0055606) (abstract)
Unveiling the Role of Li+ Solvation Structures with Commercial Carbonates in the Formation of Solid Electrolyte Interphase for Lithium Metal Batteries, J He and HP Wang and Q Zhou and SH Qi and MG Wu and F Li and W Hu and JM Ma, SMALL METHODS, 5, 2100441 (2021). (DOI: 10.1002/smtd.202100441) (abstract)
Thermal conductivity calculations of binary liquid organic mixtures by molecular dynamics simulation and its interpretation of microscopic heat transfer mechanism, WQ Liu and F Yang and YD Zhang and H Zhou, MOLECULAR SIMULATION, 47, 1050-1058 (2021). (DOI: 10.1080/08927022.2021.1945594) (abstract)
Atomistic simulation of crack propagation in CNT reinforced nanocrystalline aluminum under uniaxial tensile loading, PN Babu and S Dixit and S Pal, PHILOSOPHICAL MAGAZINE, 101, 1942-1964 (2021). (DOI: 10.1080/14786435.2021.1948132) (abstract)
Quasi-stable localized excitations in the beta-Fermi Pasta Ulam Tsingou system, NJ Fuller and S Sen, CHAOS SOLITONS & FRACTALS, 150, 111194 (2021). (DOI: 10.1016/j.chaos.2021.111194) (abstract)
Regulating lithium deposition via electropolymerization of acrylonitrile in rechargeable lithium metal batteries, J Zhang and MS Zhou and JY Shi and YF Zhao and XY Wen and CC Su and JZ Wu and JC Guo, NANO ENERGY, 88, 106298 (2021). (DOI: 10.1016/j.nanoen.2021.106298) (abstract)
Anatase TiO2 nanotubes as Li-ion battery anodes: A molecular dynamics study of Li-ion adsorption on anatase nanotubes, I Zeydabadi-Nejad and N Zolfaghari and MM Mashhadi and M Baghani and M Baniassadi, SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS, 47, 101438 (2021). (DOI: 10.1016/j.seta.2021.101438) (abstract)
Mechanics of penta-graphene with vacancy defects under large amplitude tensile and shear loading, TW Han and XY Wang and XY Zhang and F Scarpa and C Tang, NANOTECHNOLOGY, 32, 275706 (2021). (DOI: 10.1088/1361-6528/abee4a) (abstract)
Shock-induced collapse of surface nanobubbles, D Dockar and L Gibelli and MK Borg, SOFT MATTER, 17, 6884-6898 (2021). (DOI: 10.1039/d1sm00498k) (abstract)
Room temperature second sound in cumulene, C Melis and G Fugallo and L Colombo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 15275-15281 (2021). (DOI: 10.1039/d1cp00501d) (abstract)
Frustrated flexibility in metal-organic frameworks, R Pallach and J Keupp and K Terlinden and L Frentzel-Beyme and M Kloss and A Machalica and J Kotschy and SK Vasa and PA Chater and C Sternemann and MT Wharmby and R Linser and R Schmid and S Henke, NATURE COMMUNICATIONS, 12, 4097 (2021). (DOI: 10.1038/s41467-021-24188-4) (abstract)
RNA 3D Structure Prediction Using Coarse-Grained Models, J Li and SJ Chen, FRONTIERS IN MOLECULAR BIOSCIENCES, 8, 720937 (2021). (DOI: 10.3389/fmolb.2021.720937) (abstract)
Aqueous Affinity and Interfacial Dynamics of Anisotropic Buckled Black Phosphorousy, A Priyadarsini and BS Mallik, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 7527-7536 (2021). (DOI: 10.1021/acs.jpcb.1c03344) (abstract)
Directly visualizing the crossover from incoherent to coherent phonons in two-dimensional periodic MoS2/MoSe2 arrayed heterostructure, M An and DS Chen and WG Ma and SQ Hu and X Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 178, 121630 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121630) (abstract)
Al addition on the short and medium range order of CuZrAl metallic glasses, CY Han and WY Yang and YK Lan and MH Sun, PHYSICA B-CONDENSED MATTER, 619, 413237 (2021). (DOI: 10.1016/j.physb.2021.413237) (abstract)
Spatial and temporal heterogeneity of Kohlrausch-Williams-Watts stress relaxations in metallic glasses, A Ishii, COMPUTATIONAL MATERIALS SCIENCE, 198, 110673 (2021). (DOI: 10.1016/j.commatsci.2021.110673) (abstract)
A molecular dynamics study on tensile and low cycle fatigue behaviors of Ti single crystal nanowire, Y Ni and CW Zhou, PHYSICA SCRIPTA, 96, 075402 (2021). (DOI: 10.1088/1402-4896/abe256) (abstract)
Computational study of crystal defect formation in Mo by a machine learning molecular dynamics potential, FJ Dominguez-Gutierrez and J Byggmastar and K Nordlund and F Djurabekova and U von Toussaint, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 055001 (2021). (DOI: 10.1088/1361-651X/abf152) (abstract)
Coarse-grained molecular dynamics simulation of cis-1,4-polyisoprene with silica nanoparticles under extreme uniaxial tension, B Yuan and FL Zeng and C Peng and YS Wang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 055013 (2021). (DOI: 10.1088/1361-651X/abfeae) (abstract)
Theoretical study of the critical dynamic behaviors for pore collapse in explosive, Y Long and J Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 055009 (2021). (DOI: 10.1088/1361-651X/abfd1c) (abstract)
Molecular Dynamics Simulations of the Effect of Temperature and Strain Rate on the Plastic Deformation of Body-Centered Cubic Iron Nanowires, Q Wu and Y Wang and T Han and HT Wang and LH Han and LL Bao, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 143, 031007 (2021). (DOI: 10.1115/1.4050430) (abstract)
Highly efficient parallel grand canonical simulations of interstitial- driven diffusion-deformation processes, SS Moeini-Ardakani and SM Taheri-Mousavi and J Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 055018 (2021). (DOI: 10.1088/1361-651X/ac01b9) (abstract)
Molecular dynamics simulations of phospholipid bilayer mechanoporation under different strain states-a comparison between GROMACS and LAMMPS, ATN Vo and MA Murphy and TW Stone and PK Phan and MI Baskes and RK Prabhu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 055015 (2021). (DOI: 10.1088/1361-651X/abfeaf) (abstract)
Evaluation of nickel self-sputtering yields by molecular-dynamics simulation, NA Mauchamp and M Isobe and S Hamaguchi, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 39, 043005 (2021). (DOI: 10.1116/6.0000979) (abstract)
Understanding the Transport of Atmospheric Gases in Liquid Electrolytes for Lithium-Air Batteries, R Haas and M Murat and M Weiss and J Janek and A Natan and D Schroder, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 168, 070504 (2021). (DOI: 10.1149/1945-7111/ac0d66) (abstract)
Implementation of active probe rheology simulation technique for determining the viscoelastic moduli of soft matter, P Nourian and R Islam and R Khare, JOURNAL OF RHEOLOGY, 65, 617-632 (2021). (DOI: 10.1122/8.0000071) (abstract)
Effects of intercalated water on the lubricity of sliding layers under load: a theoretical investigation on MoS2, M Stella and CD Lorenz and MC Righi, 2D MATERIALS, 8, 035052 (2021). (DOI: 10.1088/2053-1583/ac07ed) (abstract)
Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer, F Louisnard and G Geudtner and AM Koster and J Cuny, THEORETICAL CHEMISTRY ACCOUNTS, 140, 95 (2021). (DOI: 10.1007/s00214-021-02765-6) (abstract)
Molecular dynamics simulation of shock wave propagation and spall failure in single crystal copper under cylindrical impact, Y Chen and ZY Jian and SF Xiao and L Wang and XF Li and K Wang and HQ Deng and WY Hu, APPLIED PHYSICS EXPRESS, 14, 075504 (2021). (DOI: 10.35848/1882-0786/ac06de) (abstract)
Finite dimension unravels the structural features at the glass transition, JM Alonso and FO Sanchez-Varretti and MA Frechero, EUROPEAN PHYSICAL JOURNAL E, 44, 88 (2021). (DOI: 10.1140/epje/s10189-021-00098-7) (abstract)
Atomistic Simulation Study of Impacts of Surface Carrier Scatterings on Carrier Transport in Pt Nanosheets, T Tanaka and T Kato and T Yajima and K Uchida, IEEE ELECTRON DEVICE LETTERS, 42, 1057-1060 (2021). (DOI: 10.1109/LED.2021.3077466) (abstract)
Non-monotonic temperature evolution of nonlocal structure-dynamics correlation in CuZr glass-forming liquids*, WJ Jiang and MZ Li, CHINESE PHYSICS B, 30, 076102 (2021). (DOI: 10.1088/1674-1056/abf113) (abstract)
A Thermal Transport Study of Branched Carbon Nanotubes with Cross and T-Junctions, WJ Chen and IL Chang, APPLIED SCIENCES-BASEL, 11, 5933 (2021). (DOI: 10.3390/app11135933) (abstract)
Many-body dissipative particle dynamics study of the local slippage over superhydrophobic surfaces, LZ Ren and HB Hu and LY Bao and MZ Zhang and J Wen and L Xie, PHYSICS OF FLUIDS, 33, 072001 (2021). (DOI: 10.1063/5.0056260) (abstract)
Effects of Geometric and Crystallographic Factors on the Reliability of Al/Si Vertically Cracked Nanofilm/Substrate Systems, JS Shim and DH Go and HG Beom, MATERIALS, 14, 3570 (2021). (DOI: 10.3390/ma14133570) (abstract)
Multicore Assemblies from Three-Component Linear Homo-Copolymer Systems: A Coarse-Grained Modeling Study, SJ Nikkhah and E Turunen and A Lepo and T Ala-Nissila and M Sammalkorpi, POLYMERS, 13, 2193 (2021). (DOI: 10.3390/polym13132193) (abstract)
Structural and dynamic properties of some aqueous salt solutions, O Drecun and A Striolo and C Bernardini, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 15224-15235 (2021). (DOI: 10.1039/d0cp05331g) (abstract)
Experimental method to quantify the ring size distribution in silicate glasses and simulation validation thereof, Q Zhou and Y Shi and BH Deng and J Neuefeind and M Bauchy, SCIENCE ADVANCES, 7, eabh1761 (2021). (DOI: 10.1126/sciadv.abh1761) (abstract)
Damage-tolerant 3D-printed ceramics via conformal coating, SM Sajadi and L Vasarhelyi and R Mousavi and AH Rahmati and Z Konya and A Kukovecz and T Arif and T Filleter and R Vajtai and P Boul and ZQ Pang and T Li and CS Tiwary and MM Rahman and PM Ajayan, SCIENCE ADVANCES, 7, eabc5028 (2021). (DOI: 10.1126/sciadv.abc5028) (abstract)
Crystallization of Polymers under the Influence of an External Force Field, RS Payal and JU Sommer, POLYMERS, 13, 2078 (2021). (DOI: 10.3390/polym13132078) (abstract)
Heredity of clusters in the rapidly cooling processes of Al-doped Zr50Cu50 melts and its correlation with the glass-forming ability*, DD Wen and YH Deng and M Gao and ZA Tian, CHINESE PHYSICS B, 30, 076101 (2021). (DOI: 10.1088/1674-1056/abea93) (abstract)
Twisting or untwisting graphene twisted nanoribbons without rotation, AF Fonseca, PHYSICAL REVIEW B, 104, 045401 (2021). (DOI: 10.1103/PhysRevB.104.045401) (abstract)
Vibratory Powder Feeding for Powder Bed Additive Manufacturing Using Water and Gas Atomized Metal Powders, CW Sinclair and R Edinger and W Sparling and A Molavi-Kakhki and C Labrecque, MATERIALS, 14, 3548 (2021). (DOI: 10.3390/ma14133548) (abstract)
Investigation of the effects of point defects on the tensile strength of BCC-Fe using molecular dynamics, PD Lin and JF Nie and MD Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 565 (2021). (DOI: 10.1007/s00339-021-04720-5) (abstract)
Enabling particle applications for exascale computing platforms, SM Mniszewski and J Belak and JL Fattebert and CFA Negre and SR Slattery and AA Adedoyin and RF Bird and C Chang and GY Chen and S Ethier and S Fogerty and S Habib and C Junghans and D Lebrun-Grandie and J Mohd-Yusof and SG Moore and D Osei-Kuffuor and SJ Plimpton and A Pope and ST Reeve and L Ricketson and A Scheinberg and AY Sharma and ME Wall, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 35, 572-597 (2021). (DOI: 10.1177/10943420211022829) (abstract)
Plasticity and melting characteristics of metal Al with Ti-cluster under shock loading*, DL Luan and YB Wang and GM Li and L Yuan and J Chen, CHINESE PHYSICS B, 30, 073103 (2021). (DOI: 10.1088/1674-1056/abe1a0) (abstract)
Phonon Thermal Transport across Multilayer Graphene/Hexagonal Boron Nitride van der Waals Heterostructures, X Wu and Q Han, ACS APPLIED MATERIALS & INTERFACES, 13, 32564-32578 (2021). (DOI: 10.1021/acsami.1c08275) (abstract)
Effects of Graphene Oxidation on Interaction Energy and Interfacial Thermal Conductivity of Polymer Nanocomposite: A Molecular Dynamics Approach, FM Bellussi and CS Ezquerro and M Laspalas and A Chiminelli, NANOMATERIALS, 11, 1709 (2021). (DOI: 10.3390/nano11071709) (abstract)
Self-Assembly of an Equimolar Mixture of Liquid Crystals and Magnetic Nanoparticles, GP Shrivastav, CRYSTALS, 11, 834 (2021). (DOI: 10.3390/cryst11070834) (abstract)
Efficiently Trained Deep Learning Potential for Graphane, SK Achar and LF Zhang and JK Johnson, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14874-14882 (2021). (DOI: 10.1021/acs.jpcc.1c01411) (abstract)
Closed-Form Coexistence Equation for Phase Separation of Polymeric Mixtures in Dissipative Particle Dynamics, DLH van der Haven and S Kohler and E Schreiner and PJ in 't Veld, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 7485-7498 (2021). (DOI: 10.1021/acs.jpcb.0c11274) (abstract)
Effective Pair Interactions and Structure in Liquid Noble Metals within Wills-Harrison and Bretonnet-Silbert Models, N Dubinin and R Ryltsev, METALS, 11, 1115 (2021). (DOI: 10.3390/met11071115) (abstract)
Atomic Simulations of U-Mo under Irradiation: A New Angular Dependent Potential, WH Ouyang and WS Lai and JH Li and JB Liu and BX Liu, METALS, 11, 1018 (2021). (DOI: 10.3390/met11071018) (abstract)
Molecular Dynamics Investigation of the Influence of Voids on the Impact Mechanical Behavior of NiTi Shape-Memory Alloy, ZW Wu and X Chen and T Fu and HW Zheng and Y Zhao, MATERIALS, 14, 4020 (2021). (DOI: 10.3390/ma14144020) (abstract)
Systematic comparison of various oxidation treatments on diamond surface, CX Li and X Zhang and EF Oliveira and AB Puthirath and MR Neupane and JD Weil and AG Birdwell and TG Ivanov and S Kong and T Gray and H Kannan and A Biswas and R Vajtai and DS Galvao and PM Ajayan, CARBON, 182, 725-734 (2021). (DOI: 10.1016/j.carbon.2021.06.050) (abstract)
Shear-induced chemical segregation in a Fe-based bulk metallic glass at room temperature, DV Louzguine-Luzgin and AS Trifonov and YP Ivanov and AKA Lu and AV Lubenchenko and AL Greer, SCIENTIFIC REPORTS, 11, 13650 (2021). (DOI: 10.1038/s41598-021-92907-4) (abstract)
Microstructure and composition dependence of mechanical characteristics of nanoimprinted AlCoCrFeNi high-entropy alloys, DQ Doan and TH Fang and TH Chen, SCIENTIFIC REPORTS, 11, 13680 (2021). (DOI: 10.1038/s41598-021-93272-y) (abstract)
Study on Diffusion Dynamics of O2- in Molten CaCl2 for Molten Salt Electrolysis, LY Dan and N Liu and ZQ Li and XM Li, RARE METAL MATERIALS AND ENGINEERING, 50, 2409-2414 (2021). (abstract)
Mechanical and structural assessment of CuZr metallic glasses rejuvenated by thermal-pressure treatments, N Amigo and F Valencia, COMPUTATIONAL MATERIALS SCIENCE, 198, 110681 (2021). (DOI: 10.1016/j.commatsci.2021.110681) (abstract)
Study of scoop drive and polymeric surface effects on the separation factors for a gas centrifuge using MD-DSMC method, S Yousefi-Nasab and J Safdari and J Karimi-Sabet and A Norouzi, JOURNAL OF THE BRAZILIAN SOCIETY OF MECHANICAL SCIENCES AND ENGINEERING, 43, 344 (2021). (DOI: 10.1007/s40430-021-03067-5) (abstract)
Investigation of kerogen thermal decomposition mechanisms and kinetics via ReaxFF molecular dynamics simulations, SD Hu, JOURNAL OF MOLECULAR MODELING, 27, 208 (2021). (DOI: 10.1007/s00894-021-04817-x) (abstract)
Transition to chip serration in simulated cutting of metallic glasses, KE Avila and VH Vardanyan and HM Urbassek, EUROPEAN PHYSICAL JOURNAL B, 94, 152 (2021). (DOI: 10.1140/epjb/s10051-021-00160-5) (abstract)
Nanopore creation in MoS2 and graphene monolayers by nanoparticles impact: a reactive molecular dynamics study, H Noori and B Mortazavi and L Keshtkari and XY Zhuang and T Rabczuk, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 541 (2021). (DOI: 10.1007/s00339-021-04693-5) (abstract)
Mechanical activation of metallic powders and reactivity of activated nanocomposites: a molecular dynamics approach, F Baras and Q Bizot and A Fourmont and S Le Gallet and O Politano, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 555 (2021). (DOI: 10.1007/s00339-021-04700-9) (abstract)
Molecular droplets vs bubbles: Effect of curvature on surface tension and Tolman length, J Wen and D Dini and HB Hu and ER Smith, PHYSICS OF FLUIDS, 33, 072012 (2021). (DOI: 10.1063/5.0057401) (abstract)
Structure and Energy of Symmetric Tilt Boundaries with the < 110 > Axis in Ni and the Energy of Formation of Vacancies in Grain Boundaries, MG Urazaliev and ME Stupak and VV Popov, PHYSICS OF METALS AND METALLOGRAPHY, 122, 665-672 (2021). (DOI: 10.1134/S0031918X21070139) (abstract)
Dependency of a localized phonon mode intensity on compositional cluster size in SiGe alloys, SYY Chung and M Tomita and J Takizawa and R Yokogawa and A Ogura and HD Wang and T Watanabe, AIP ADVANCES, 11, 075017 (2021). (DOI: 10.1063/5.0055307) (abstract)
Effects of tensile temperatures on phase transformations in zirconium by molecular dynamics simulations, KY An and XQ Ou and XL An and H Zhang and S Ni and M Song, JOURNAL OF CENTRAL SOUTH UNIVERSITY, 28, 1932-1945 (2021). (DOI: 10.1007/s11771-021-4665-2) (abstract)
Numerical Simulation of Fracture of Titanium and Aluminum Nanocrystals by the Molecular Dynamics Method, SP Kiselev and VP Kiselev, COMBUSTION EXPLOSION AND SHOCK WAVES, 57, 487-500 (2021). (DOI: 10.1134/S0010508221040122) (abstract)
Nanoparticle dynamics in semidilute polymer solutions: Rings versus linear chains, RJ Chen and SB Kotkar and R Poling-Skutvik and MP Howard and A Nikoubashman and JC Conrad and JC Palmer, JOURNAL OF RHEOLOGY, 65, 745-755 (2021). (DOI: 10.1122/8.0000223) (abstract)
Triaxial tension-induced damage behavior of nanocrystalline NiTi alloy and its dependence on grain size, F Wang and L He and XG Zeng and ZP Qi and B Song and X Yang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 77, 90-99 (2021). (DOI: 10.1016/j.jmst.2020.10.041) (abstract)
Coarse grained simulation of the aggregation and structure control of polyethylene nanocrystals, A Flachmuller and S Mecking and C Peter, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 264001 (2021). (DOI: 10.1088/1361-648X/abf881) (abstract)
A physics-informed and hierarchically regularized data-driven model for predicting fluid flow through porous media, K Wang and Y Chen and M Mehana and N Lubbers and KC Bennett and QJ Kang and HS Viswanathan and TC Germann, JOURNAL OF COMPUTATIONAL PHYSICS, 443, 110526 (2021). (DOI: 10.1016/j.jcp.2021.110526) (abstract)
Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models, S Starikov and D Smirnova and T Pradhan and Y Lysogorskiy and H Chapman and M Mrovec and R Drautz, PHYSICAL REVIEW MATERIALS, 5, 063607 (2021). (DOI: 10.1103/PhysRevMaterials.5.063607) (abstract)
Molecular dynamics simulations of amino acid adsorption and transport at the acetonitrile-water-silica interface: the role of side chains, YP Wang and F Liang and SL Liu, RSC ADVANCES, 11, 21666-21677 (2021). (DOI: 10.1039/d1ra03982b) (abstract)
Properties of alpha-Brass Nanoparticles II: Structure and Composition, J Weinreich and ML Paleico and J Behler, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14897-14909 (2021). (DOI: 10.1021/acs.jpcc.1c02314) (abstract)
Role of carbon nanotube in reinforcing cementitious materials: An experimental and coarse-grained molecular dynamics study, RY Qin and AO Zhou and ZC Yu and Q Wang and D Lau, CEMENT AND CONCRETE RESEARCH, 147, 106517 (2021). (DOI: 10.1016/j.cemconres.2021.106517) (abstract)
Biaxial Strain Improving the Thermoelectric Performance of a Two- Dimensional MoS2/WS2 Heterostructure, X Zhao and GH Tang and YF Li and M Zhang and YA Nie, ACS APPLIED ELECTRONIC MATERIALS, 3, 2995-3004 (2021). (DOI: 10.1021/acsaelm.1c00187) (abstract)
Hydrogen evolution reaction in an alkaline environment through nanoscale Ni, Pt, NiO, Fe/Ni and Pt/Ni surfaces: Reactive molecular dynamics simulation, ST Oyinbo and TC Jen, MATERIALS CHEMISTRY AND PHYSICS, 271, 124886 (2021). (DOI: 10.1016/j.matchemphys.2021.124886) (abstract)
Interlamellar boundaries govern cracking, ST Yan and ZX Qi and Y Chen and YD Cao and JP Zhang and G Zheng and FR Chen and T Bian and G Chen, ACTA MATERIALIA, 215, 117091 (2021). (DOI: 10.1016/j.actamat.2021.117091) (abstract)
Unraveling dual phase transformations in a CrCoNi medium-entropy alloy, YJ Chen and DK Chen and XH An and Y Zhang and ZF Zhou and S Lu and P Munroe and S Zhang and XZ Liao and T Zhu and ZH Xie, ACTA MATERIALIA, 215, 117112 (2021). (DOI: 10.1016/j.actamat.2021.117112) (abstract)
Effect of period length distribution on the thermal conductivity of Si/ Ge superlattice, YG Liu and JS Hao and A Chernatynskiy and GL Ren and JW Zhang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 170, 107157 (2021). (DOI: 10.1016/j.ijthermalsci.2021.107157) (abstract)
Molecular dynamics simulations of lauric acid confined in carbon nanotube with high thermal conductivity, SY Wu and W Jiang and XY Ma and DQ Peng, PHASE TRANSITIONS, 94, 436-444 (2021). (DOI: 10.1080/01411594.2021.1945597) (abstract)
Characterization and criteria of phase transformations and lattice slipping in potassium dihydrogen phosphate crystals, SY Yang and LC Zhang and ZH Wu, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 5955-5965 (2021). (DOI: 10.1111/jace.17955) (abstract)
Molecular dynamics and inverse micromechanical study of thermoelastic properties of epoxy/POSS nanocomposites, N Ki and S Kwon and IS Jeon and HJ Choi and JG Lee and S Yang, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 35, 3059-3067 (2021). (DOI: 10.1007/s12206-021-0628-7) (abstract)
Direct observation of atomic-level fractal structure in a metallic glass membrane, HY Jiang and JY Xu and QH Zhang and Q Yu and LQ Shen and M Liu and YT Sun and CR Cao and D Su and HY Bai and S Meng and BA Sun and L Gu and WH Wang, SCIENCE BULLETIN, 66, 1312-1318 (2021). (DOI: 10.1016/j.scib.2021.02.020) (abstract)
From Femtoseconds to Gigaseconds: The SolDeg Platform for the Performance Degradation Analysis of Silicon Heterojunction Solar Cells, D Unruh and RV Meidanshahi and C Hansen and S Manzoor and MI Bertoni and SM Goodnick and GT Zimanyi, ACS APPLIED MATERIALS & INTERFACES, 13, 32424-32434 (2021). (DOI: 10.1021/acsami.1c04716) (abstract)
Modifying Li+ and Anion Diffusivities in Polyacetal Electrolytes: A Pulsed-Field-Gradient NMR Study of Ion Self-Diffusion, DM Halat and RL Snyder and S Sundararaman and Y Choo and KW Gao and ZJ Hoffman and BA Abel and LS Grundy and MD Galluzzo and MP Gordon and H Celik and JJ Urban and D Prendergast and GW Coates and NP Balsara and JA Reimer, CHEMISTRY OF MATERIALS, 33, 4915-4926 (2021). (DOI: 10.1021/acs.chemmater.1c00339) (abstract)
Comprehensive approach to determination of space proton-induced displacement defects in silica optical fiber, N Eydi and SAH Feghhi and H Jafari, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 502, 95-101 (2021). (DOI: 10.1016/j.nimb.2021.06.014) (abstract)
Theory of kink migration in dilute BCC alloys, A Ghafarollahi and WA Curtin, ACTA MATERIALIA, 215, 117078 (2021). (DOI: 10.1016/j.actamat.2021.117078) (abstract)
Molecular simulation of gas adsorption in shale nanopores: A critical review, TY Wang and SC Tian and GS Li and LY Zhang and M Sheng and WX Ren, RENEWABLE & SUSTAINABLE ENERGY REVIEWS, 149, 111391 (2021). (DOI: 10.1016/j.rser.2021.111391) (abstract)
Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon, Y Lysogorskiy and C van der Oord and A Bochkarev and S Menon and M Rinaldi and T Hammerschmidt and M Mrovec and A Thompson and G Csanyi and C Ortner and R Drautz, NPJ COMPUTATIONAL MATERIALS, 7, 97 (2021). (DOI: 10.1038/s41524-021-00559-9) (abstract)
Quadrupole-mediated dielectric response and the charge-asymmetric solvation of ions in water, SJ Cox and KK Mandadapu and PL Geissler, JOURNAL OF CHEMICAL PHYSICS, 154, 244502 (2021). (DOI: 10.1063/5.0051399) (abstract)
Experimental Test of the Edwards Volume Ensemble for Tapped Granular Packings, Y Yuan and Y Xing and J Zheng and ZF Li and HF Yuan and SY Mang and ZK Zeng and CJ Xia and H Tong and W Kob and J Zhang and YJ Wang, PHYSICAL REVIEW LETTERS, 127, 018002 (2021). (DOI: 10.1103/PhysRevLett.127.018002) (abstract)
How the hydroxylation state of the (110)-rutile TiO2 surface governs its electric double layer properties, S Groh and H Sassnick and VG Ruiz and J Dzubiella, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 14770-14782 (2021). (DOI: 10.1039/d1cp02043a) (abstract)
Extending the timescale of molecular simulations by using time- temperature superposition: rheology of ionic liquids, A Balogun and D Lazarenko and F Khabaz and R Khare, SOFT MATTER, 17, 7210-7220 (2021). (DOI: 10.1039/d1sm00701g) (abstract)
Calculation of Solid-Fluid Interfacial Free Energy with Consideration of Solid Deformation by Molecular Dynamics Simulations, TH Wu and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 5841-5848 (2021). (DOI: 10.1021/acs.jpca.1c00735) (abstract)
Flowerlike Multipetal Structures of Nanoparticles Decorated by Amphiphilic Homopolymers, AS Ushakova and AA Lazutin and VV Vasilevskaya, MACROMOLECULES, 54, 6285-6295 (2021). (DOI: 10.1021/acs.macromol.1c00467) (abstract)
Molecular dynamics investigation of the stopping power of warm dense hydrogen for electrons, Y Liu and X Liu and S Zhang and H Liu and CJ Mo and ZG Fu and JY Dai, PHYSICAL REVIEW E, 103, 063215 (2021). (DOI: 10.1103/PhysRevE.103.063215) (abstract)
Effects of hot spot distance on explosive ignition and reaction growth: A reactive molecular dynamics simulation study, RQ Liu and SJ Wang and XN Huang and YS Wen and XG Dai and YQ Wu and FL Huang, JOURNAL OF APPLIED PHYSICS, 129, 245903 (2021). (DOI: 10.1063/5.0051209) (abstract)
The study of the optical phonon frequency of 3C-SiC by molecular dynamics simulations with deep neural network potential, W Chen and LS Li, JOURNAL OF APPLIED PHYSICS, 129, 244104 (2021). (DOI: 10.1063/5.0049464) (abstract)
On the structure of (111) twist grain boundaries in diamond: atomistic simulations with Tersoff-type interatomic potentials, C Baruffi and C Brandl, ACTA MATERIALIA, 215, 117055 (2021). (DOI: 10.1016/j.actamat.2021.117055) (abstract)
Thermo-mechanical properties of nitrogenated holey graphene (C2N): A comparison of machine-learning-based and classical interatomic potentials, S Arabha and A Rajabpour, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 178, 121589 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121589) (abstract)
Multi-faceted simulation of atomic oxygen erosion of deorbit sail for cleaning space debris, YL Fu and FJ Peng and CF Zhang and CY Sun and ZK Zeng and GQ Fang, ACTA ASTRONAUTICA, 187, 61-69 (2021). (DOI: 10.1016/j.actaastro.2021.06.016) (abstract)
Crystal nucleation in colloidal rod suspensions: The effect of depletant size, JA Wood and YW Liu and A Widmer-Cooper, JOURNAL OF CHEMICAL PHYSICS, 154, 244505 (2021). (DOI: 10.1063/5.0052623) (abstract)
The strategy of repairing defective graphene by graphene patch via interlayer cross-linking, YF Zhao and F Wu and Y Zhao and XD He and C Sui and C Wang and HF Tan, COMPUTATIONAL MATERIALS SCIENCE, 197, 110645 (2021). (DOI: 10.1016/j.commatsci.2021.110645) (abstract)
Ultrahigh hydrogen and nitrogen selectivity achieved by the nanoporous graphene with a precise nanopore, C Shen and H Qiu and WL Guo, CARBON, 182, 628-633 (2021). (DOI: 10.1016/j.carbon.2021.06.011) (abstract)
An atomistic study on the thermomechanical properties of graphene and functionalized graphene sheets modified asphalt, FH Nie and W Jian and D Lau, CARBON, 182, 615-627 (2021). (DOI: 10.1016/j.carbon.2021.06.055) (abstract)
Hexafluoroisopropyl Trifluoromethanesulfonate-Driven Easily Li+ Desolvated Electrolyte to Afford Li||NCM811 Cells with Efficient Anode/Cathode Electrolyte Interphases, X Li and JD Liu and J He and HP Wang and SH Qi and DX Wu and JD Huang and F Li and W Hu and JM Ma, ADVANCED FUNCTIONAL MATERIALS, 31, 2104395 (2021). (DOI: 10.1002/adfm.202104395) (abstract)
In-Built Quasi-Solid-State Poly-Ether Electrolytes Enabling Stable Cycling of High-Voltage and Wide-Temperature Li Metal Batteries, Y Chen and F Huo and SM Chen and WB Cai and SJ Zhang, ADVANCED FUNCTIONAL MATERIALS, 31, 2102347 (2021). (DOI: 10.1002/adfm.202102347) (abstract)
Thermal behavior and microstructural evolution of additively manufactured Ni-based superalloys via multi-scale simulation, XQ Huang and HT Chen and B Liu and R Mohammadzadeh and J Li and QH Fang, OPTIK, 243, 167456 (2021). (DOI: 10.1016/j.ijleo.2021.167456) (abstract)
Numerical investigation on subsurface damage in nanometric cutting of single-crystal silicon at elevated temperatures, CL Liu and X Chen and JY Ke and ZD She and JG Zhang and JF Xiao and JF Xu, JOURNAL OF MANUFACTURING PROCESSES, 68, 1060-1071 (2021). (DOI: 10.1016/j.jmapro.2021.06.040) (abstract)
Phase transition in electrorheological plasmas, C Dietz and J Budak and T Kamprich and M Kretschmer and MH Thoma, CONTRIBUTIONS TO PLASMA PHYSICS, 61, e202100079 (2021). (DOI: 10.1002/ctpp.202100079) (abstract)
A Molecular-Level Interface Design Enabled High-Strength and High- Toughness Carbon Nanotube Buckypaper, LL Shen and YS Zhao and PS Owuor and C Wang and C Sui and S Jia and J Liang and L Liu and J Lou, MACROMOLECULAR MATERIALS AND ENGINEERING, 306, 2100244 (2021). (DOI: 10.1002/mame.202100244) (abstract)
Water Dynamics in NH2-MIL-125: Insights from a Combined H-1 NMR Relaxometry and Computational Investigation, S Pizzanelli and A Freni and AH Farmahini and LG Gordeeva and L Sarkisov and MV Solovyeva and C Forte, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14416-14429 (2021). (DOI: 10.1021/acs.jpcc.1c02045) (abstract)
Thermal Transport in Polyethylene: The Effect of Force Fields and Crystallinity, S Saether and M Falck and ZL Zhang and A Lervik and JY He, MACROMOLECULES, 54, 6563-6574 (2021). (DOI: 10.1021/acs.macromol.1c00633) (abstract)
Near-Substrate Gradients in Chain Relaxation and Viscosity in a Model Low-Molecular Weight Polymer, T Rahman and DS Simmons, MACROMOLECULES, 54, 5935-5949 (2021). (DOI: 10.1021/acs.macromol.0c02888) (abstract)
Overview of Molecular Dynamics Simulation of Natural Gas Hydrate at Nanoscale, RR Qi and XW Qin and H Bian and C Lu and L Yu and C Ma, GEOFLUIDS, 2021, 6689254 (2021). (DOI: 10.1155/2021/6689254) (abstract)
Strain-Tunable Carbon Nanothread-Derived Membranes for Water Desalination, PG Demingos and RA Pagnussatti and AR Muniz, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 7311-7319 (2021). (DOI: 10.1021/acs.jpcb.1c03839) (abstract)
Effect of annealing on crystallization behavior in Cu15Zr85 amorphous film, X Li and L Zuo and T Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 883, 160913 (2021). (DOI: 10.1016/j.jallcom.2021.160913) (abstract)
Atomistic insights into heterogeneous reaction of hydrogen peroxide on alumina particles: Combining DFT calculation and ReaxFF molecular dynamics simulations, SD Yuan and H Zhang and YX Wang and Y Ma and SL Yuan, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 626, 127064 (2021). (DOI: 10.1016/j.colsurfa.2021.127064) (abstract)
Twisted-shape selection of self-assembled Si < 100 > nanobelts and nanowires, V Danesh and HN Pishkenari and H Zohoor, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 255305 (2021). (DOI: 10.1088/1361-6463/abf227) (abstract)
Mechanical Frustration of Phase Separation in the Cell Nucleus by Chromatin, YJ Zhang and DSW Lee and Y Meir and CP Brangwynne and NS Wingreen, PHYSICAL REVIEW LETTERS, 126, 258102 (2021). (DOI: 10.1103/PhysRevLett.126.258102) (abstract)
Regulating Ag Wettability via Modulating Surface Stoichiometry of ZnO Substrates for Flexible Electronics, T Lee and D Kim and ME Suk and G Bang and J Choi and JS Bae and JH Yoon and WJ Moon and D Choi, ADVANCED FUNCTIONAL MATERIALS, 31, 2104372 (2021). (DOI: 10.1002/adfm.202104372) (abstract)
Exploring Nanoscale Lubrication Mechanisms of Multilayer MoS2 During Sliding: The Effect of Humidity, VEP Claerbout and P Nicolini and T Polcar, FRONTIERS IN CHEMISTRY, 9, 684441 (2021). (DOI: 10.3389/fchem.2021.684441) (abstract)
First-Principles-Based Machine-Learning Molecular Dynamics for Crystalline Polymers with van der Waals Interactions, SJ Hong and H Chun and J Lee and BH Kim and MH Seo and J Kang and B Han, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 6000-6006 (2021). (DOI: 10.1021/acs.jpclett.1c01140) (abstract)
Computation of the Thermal Expansion Coefficient of Graphene with Gaussian Approximation Potentials, I Demiroglu and Y Karaaslan and T Kocabas and M Keceli and A Vazquez-Mayagoitia and C Sevik, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14409-14415 (2021). (DOI: 10.1021/acs.jpcc.1c01888) (abstract)
All-Atom Molecular Dynamics Simulations of the Temperature Response of Densely Grafted Polyelectrolyte Brushes, HS Sachar and BS Chava and TH Pial and S Das, MACROMOLECULES, 54, 6342-6354 (2021). (DOI: 10.1021/acs.macromol.1c00922) (abstract)
Oxygenation of Diamond Surfaces via Hummer's Method, AB Puthirath and EF Oliveira and GH Gao and N Chakingal and H Kannan and CX Li and X Zhang and A Biswas and MR Neupane and BB Pate and DA Ruzmetov and AG Birdwell and TG Ivanov and DS Galvao and R Vajtai and PM Ajayan, CHEMISTRY OF MATERIALS, 33, 4977-4987 (2021). (DOI: 10.1021/acs.chemmater.1c00772) (abstract)
Enhanced defect annihilation capability of the graphene/copper interface: An in situ study, KM Yang and PZ Tang and Q Zhang and HY Ma and EQ Liu and M Li and X Zhang and J Li and Y Liu and TX Fan, SCRIPTA MATERIALIA, 203, 114001 (2021). (DOI: 10.1016/j.scriptamat.2021.114001) (abstract)
Manifold learning for coarse-graining atomistic simulations: Application to amorphous solids, K Kontolati and D Alix-Williams and NM Boffi and ML Falk and CH Rycroft and MD Shields, ACTA MATERIALIA, 215, 117008 (2021). (DOI: 10.1016/j.actamat.2021.117008) (abstract)
Improving radiation-tolerance of bcc multi-principal element alloys by tailoring compositional heterogeneities, HJ Li and L Zhao and Y Yang and HX Zong and XD Ding, JOURNAL OF NUCLEAR MATERIALS, 555, 153140 (2021). (DOI: 10.1016/j.jnucmat.2021.153140) (abstract)
Structural transition in two-dimensional Hertzian spheres in the presence of random pinning, EN Tsiok and YD Fomin and EA Gaiduk and VN Ryzhov, PHYSICAL REVIEW E, 103, 062612 (2021). (DOI: 10.1103/PhysRevE.103.062612) (abstract)
Ultra-coarse-graining of homopolymers in inhomogeneous systems, F Berressem and C Scherer and D Andrienko and A Nikoubashman, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 254002 (2021). (DOI: 10.1088/1361-648X/abf6e2) (abstract)
Comparing simulated specific heat of liquid polymers and oligomers to experiments, HY Gao and TPW Menzel and MH Muser and D Mukherji, PHYSICAL REVIEW MATERIALS, 5, 065605 (2021). (DOI: 10.1103/PhysRevMaterials.5.065605) (abstract)
Probing the nucleation of iron in Earth's core using molecular dynamics simulations of supercooled liquids, AJ Wilson and AM Walker and D Alfe and CJ Davies, PHYSICAL REVIEW B, 103, 214113 (2021). (DOI: 10.1103/PhysRevB.103.214113) (abstract)
Molecular dynamics study of wetting of alkanes on water: from high temperature to the supercooled region and the influence of second inflection points of interfacial tensions, P Neupane and G Wilemski, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 14465-14476 (2021). (DOI: 10.1039/d1cp01108a) (abstract)
Self-folding and self-scrolling mechanisms of edge-deformed graphene sheets: a molecular dynamics study, ML Pereira and LA Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 15313-15318 (2021). (DOI: 10.1039/d1cp02117f) (abstract)
Atomistic insights into the structure and elasticity of densified 45S5 bioactive glasses, Y Ouldhnini and A Atila and S Ouaskit and A Hasnaoui, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 15292-15301 (2021). (DOI: 10.1039/d1cp02192c) (abstract)
Inelastic contact behaviors of nanosized single-asperity and multi- asperity on alpha-Fe surface: Molecular dynamic simulations, WZ Xie and C Liu and DX Jiang and JF Jin, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 204, 106569 (2021). (DOI: 10.1016/j.ijmecsci.2021.106569) (abstract)
Description of grain boundary structure and topology in nanocrystalline aluminum using Voronoi analysis and order parameter, A Zydek and M Werminski and ME Trybula, COMPUTATIONAL MATERIALS SCIENCE, 197, 110660 (2021). (DOI: 10.1016/j.commatsci.2021.110660) (abstract)
Structural Transitions in Glassy Atactic Polystyrene Using Transition- State Theory, GG Vogiatzis and LCA van Breemen and M Hutter, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 7273-7289 (2021). (DOI: 10.1021/acs.jpcb.1c02618) (abstract)
Removal behavior of micropipe in 4H-SiC during micromachining, YH Huang and MC Wang and JM Li and FL Zhu, JOURNAL OF MANUFACTURING PROCESSES, 68, 888-897 (2021). (DOI: 10.1016/j.jmapro.2021.06.020) (abstract)
Simulation and analysis of slip flow of water at hydrophobic silica surfaces of nanometer slit pores, JQ Jin and P Asai and XM Wang and JD Miller and M Deo, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 626, 127032 (2021). (DOI: 10.1016/j.colsurfa.2021.127032) (abstract)
Effect of vacancy defects on the thermal transport of beta-Ga2O3, J Munshi and A Roy and S Hansen and CE Ekuma and G Balasubramanian, MOLECULAR SIMULATION, 47, 1017-1021 (2021). (DOI: 10.1080/08927022.2021.1941943) (abstract)
Fracture mechanics of methane clathrate hydrates, JJ Liu and K Xu and L Yang and YW Lin and T Li and XZ Gao and ZS Zhang and JY Wu, ACTA MECHANICA SINICA, 37, 1387-1394 (2021). (DOI: 10.1007/s10409-021-01105-y) (abstract)
Magnetic anisotropy from linear defect structures in correlated electron systems, M Pal and L Bettmann and A Kreisel and PJ Hirschfeld, PHYSICAL REVIEW B, 103, 245132 (2021). (DOI: 10.1103/PhysRevB.103.245132) (abstract)
Modeling the Ga/As binary system across temperatures and compositions from first principles, G Imbalzano and M Ceriotti, PHYSICAL REVIEW MATERIALS, 5, 063804 (2021). (DOI: 10.1103/PhysRevMaterials.5.063804) (abstract)
Molecular Dynamics Study of Mechanism of Solid-Liquid Interface Migration and Defect Formation in Al3Sm Alloy, H Song and MI Mendelev, JOM, 73, 2312-2319 (2021). (DOI: 10.1007/s11837-021-04733-8) (abstract)
Simulation study of collision cascade of NaI crystal, M Huang and JY Zhu and J Wu, COMPUTATIONAL MATERIALS SCIENCE, 197, 110661 (2021). (DOI: 10.1016/j.commatsci.2021.110661) (abstract)
Achieve 100% transmission via grafting hydroxyl groups on CNT nanomotors, R Li and JH Liu and X Zheng and Q Peng, CURRENT APPLIED PHYSICS, 29, 59-65 (2021). (DOI: 10.1016/j.cap.2021.06.005) (abstract)
Multiscale modeling of structure formation of C-60 on insulating CaF2 substrates, W Janke and T Speck, JOURNAL OF CHEMICAL PHYSICS, 154, 234701 (2021). (DOI: 10.1063/5.0051188) (abstract)
Segregation thickness effect on the mechanical behaviors of nanocrystalline Ni-doped W alloy, G Li and F Zhang and DS Zhu and LL Wang, PHYSICS LETTERS A, 409, 127513 (2021). (DOI: 10.1016/j.physleta.2021.127513) (abstract)
Interfacial engineering for the enhancement of interfacial thermal conductance in GaN/AlN heterostructure, QJ Wang and XJ Wang and XJ Liu and J Zhang, JOURNAL OF APPLIED PHYSICS, 129, 235102 (2021). (DOI: 10.1063/5.0052742) (abstract)
Phononic analyses of rectangular graphene and annular graphene under in-plane shear stress, QG Li and XM Zhang and C Si and L Han and YJ Zhong and XD Wang and L Jiao, JOURNAL OF APPLIED PHYSICS, 129, 233101 (2021). (DOI: 10.1063/5.0048169) (abstract)
Single Chain Hydration and Dynamics of Mussel-Inspired Soybean-Based Adhesive, AH Mokarizadeh and N Kumar and A Joy and A Dhinojwala and M Tsige, JOM, 73, 2460-2470 (2021). (DOI: 10.1007/s11837-021-04756-1) (abstract)
Effects of La2O3 Addition into CaO-SiO2 Slag: Structural Evolution and Impurity Separation from Si-Sn Alloy, MY Zhu and GC Wu and A Azarov and E Monakhov and K Tang and M Muller and J Safarian, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 52, 3045-3063 (2021). (DOI: 10.1007/s11663-021-02232-4) (abstract)
How chains and rings affect the dynamic magnetic susceptibility of a highly clustered ferrofluid, PJ Camp and AO Ivanov and JO Sindt, PHYSICAL REVIEW E, 103, 062611 (2021). (DOI: 10.1103/PhysRevE.103.062611) (abstract)
Full-spectrum thermal analysis in twisted bilayer graphene, WX Liu and YQ Wu and Y Hong and B Hou and JC Zhang and YN Yue, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 19166-+ (2021). (DOI: 10.1039/d1cp01715b) (abstract)
Effect of pore shape and porosity on the elastic and fracture properties of nanoporous Mg and Mg17Al12, WJ Zhu and JG Du and G Jiang, COMPUTATIONAL MATERIALS SCIENCE, 197, 110666 (2021). (DOI: 10.1016/j.commatsci.2021.110666) (abstract)
Thermal conductivity of short tungsten disulfide nanotubes: A molecular dynamics study, J Wan and C Tan and Y Rong and L Zhang and HF Cai, JOURNAL OF APPLIED PHYSICS, 129, 235110 (2021). (DOI: 10.1063/5.0054657) (abstract)
On factors defining the mechanical behavior of nanoporous gold, B Zandersons and L Luhrs and Y Li and J Weissmuller, ACTA MATERIALIA, 215, 116979 (2021). (DOI: 10.1016/j.actamat.2021.116979) (abstract)
Fast Surface Dynamics on a Metallic Glass Nanowire, D Chatterjee and A Annamareddy and J Ketkaew and J Schroers and D Morgan and PM Voyles, ACS NANO, 15, 11309-11316 (2021). (DOI: 10.1021/acsnano.1c00500) (abstract)
Towards the ultimate strength of iron: spalling through laser shock, G Righi and CJ Ruestes and CV Stan and SJ Ali and RE Rudd and M Kawasaki and HS Park and MA Meyers, ACTA MATERIALIA, 215, 117072 (2021). (DOI: 10.1016/j.actamat.2021.117072) (abstract)
Interaction between the edge dislocation dipole pair and interfacial misfit dislocation network in Ni-based single crystal superalloys, ZW Zhang and Q Fu and J Wang and R Yang and P Xiao and FJ Ke and CS Lu, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 228, 111128 (2021). (DOI: 10.1016/j.ijsolstr.2021.111128) (abstract)
2D bio-based nanomaterial as a green route to amplify the formation of hydrate phases of cement composites: Atomistic simulations and analytical characterization, Y Chi and B Huang and M Saafi and N Fullwood and C Lambert and E Whale and D Hepworth and JQ Ye, CONSTRUCTION AND BUILDING MATERIALS, 299, 123867 (2021). (DOI: 10.1016/j.conbuildmat.2021.123867) (abstract)
Strain induced crystallization of polymers at and above the crystallization temperature by coarse-grained simulations, H Nagaraj and G Clavier and B Latour and A Dequidt and J Devemy and S Garruchet and F Goujon and N Martzel and R Blaak and E Munch and P Malfreyt, JOURNAL OF CHEMICAL PHYSICS, 154, 234902 (2021). (DOI: 10.1063/5.0050562) (abstract)
Deep learning combined with IAST to screen thermodynamically feasible MOFs for adsorption-based separation of multiple binary mixtures, R Anderson and DA Gomez-Gualdron, JOURNAL OF CHEMICAL PHYSICS, 154, 234102 (2021). (DOI: 10.1063/5.0048736) (abstract)
Initiation mechanisms and kinetics of the combustion of cyclopentane and cyclopentene from ReaxFF molecular dynamics, EB Lindgren and JGS Monteiro and AR dos Santos and FP Fleming and AGH Barbosa, FUEL, 303, 121205 (2021). (DOI: 10.1016/j.fuel.2021.121205) (abstract)
Molecular dynamics simulation of the interface properties of continuous carbon fiber/polyimide composites, YS Yan and JB Xu and HJ Zhu and YX Xu and M Wang and BY Wang and C Yang, APPLIED SURFACE SCIENCE, 563, 150370 (2021). (DOI: 10.1016/j.apsusc.2021.150370) (abstract)
Molecular dynamics simulation and machine learning of mechanical response in non-equiatomic FeCrNiCoMn high-entropy alloy, L Zhang and K Qian and J Huang and M Liu and Y Shibuta, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 13, 2043-2054 (2021). (DOI: 10.1016/j.jmrt.2021.06.021) (abstract)
Healing of nanocracks by collision cascades in nickel, P Chen and A Chesetti and MJ Demkowicz, JOURNAL OF NUCLEAR MATERIALS, 555, 153124 (2021). (DOI: 10.1016/j.jnucmat.2021.153124) (abstract)
CLUMP: A Code Library to generate Universal Multi-sphere Particles, V Angelidakis and S Nadimi and M Otsubo and S Utili, SOFTWAREX, 15, 100735 (2021). (DOI: 10.1016/j.softx.2021.100735) (abstract)
Investigation of the thermal conductivity of tetrabenzo8circulene (TB8C) by molecular dynamics simulation, FS Dias and WS Machado, MOLECULAR SIMULATION, 47, 1002-1009 (2021). (DOI: 10.1080/08927022.2021.1940165) (abstract)
Molecular dynamics study on the deposition of Ni/graphene composite film, Y Rong and L Zhang and HP He, THIN SOLID FILMS, 732, 138778 (2021). (DOI: 10.1016/j.tsf.2021.138778) (abstract)
Evaluation of the thermal conductivity coefficient of the strained concentric multi-walled carbon and boron-nitride nanotubes: A molecular dynamics investigation, H Ghaderi and A Ghasemi and S Rouhi and E Mahdavi, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 134, 114830 (2021). (DOI: 10.1016/j.physe.2021.114830) (abstract)
The impact of pore structure and adsorption behavior on kerogen tortuosity, C Afagwu and S Al-Afnan and S Patil and J Aljaberi and MA Mahmoud and J Li, FUEL, 303 (2021). (DOI: 10.1016/j.fuel.2021.121261) (abstract)
Improvement of the BISON U3Si2 modeling capabilities based on multiscale developments to modeling fission gas behavior, KA Gamble and G Pastore and MWD Cooper and DA Andersson and C Matthews and B Beeler and LK Aagesen and T Barani and D Pizzocri, JOURNAL OF NUCLEAR MATERIALS, 555, 153097 (2021). (DOI: 10.1016/j.jnucmat.2021.153097) (abstract)
Impact of three-body interactions in a ReaxFF force field for Ni and Cr transition metals and their alloys on the prediction of thermal and mechanical properties, YK Shin and YW Gao and D Shin and ACT van Duin, COMPUTATIONAL MATERIALS SCIENCE, 197, 110602 (2021). (DOI: 10.1016/j.commatsci.2021.110602) (abstract)
Effects of Boundary Conditions on Microstructure-Sensitive Fatigue Crystal Plasticity Analysis, KS Stopka and M Yaghoobi and JE Allison and DL McDowell, INTEGRATING MATERIALS AND MANUFACTURING INNOVATION, 10, 393-412 (2021). (DOI: 10.1007/s40192-021-00219-2) (abstract)
Thermoset resin curing simulation using quantum-chemical reaction path calculation and dissipative particle dynamics, Y Kawagoe and G Kikugawa and K Shirasu and T Okabe, SOFT MATTER, 17, 6707-6717 (2021). (DOI: 10.1039/d1sm00600b) (abstract)
Physical Characterization of Triolein and Implications for Its Role in Lipid Droplet Biogenesis, S Kim and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6874-6888 (2021). (DOI: 10.1021/acs.jpcb.1c03559) (abstract)
Control of shear band formation in metallic glasses through introducing nanoscale pores, XQ Lu and L Li and YH Zhang and ZJ Li and SD Feng and LM Wang and RP Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 569, 120994 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120994) (abstract)
Thermal transport in two-dimensional C3N/C2N superlattices: A molecular dynamics approach, L Razzaghi and F Khoeini and A Rajabpour and M Khalkhali, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 177, 121561 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121561) (abstract)
Atomistic computational modeling of temperature effects in fracture toughness and degradation of penta-graphene monolayer, WHS Brandao and AL Aguiar and JM De Sousa, CHEMICAL PHYSICS LETTERS, 778, 138793 (2021). (DOI: 10.1016/j.cplett.2021.138793) (abstract)
Modeling twin boundary structures in body centered cubic transition metals, AHM Faisal and CR Weinberger, COMPUTATIONAL MATERIALS SCIENCE, 197, 110649 (2021). (DOI: 10.1016/j.commatsci.2021.110649) (abstract)
Size-dependent radiation damage mechanisms in nanowires and nanoporous structures, D Vizoso and M Kosmidou and TJ Balk and K Hattar and C Deo and R Dingreville, ACTA MATERIALIA, 215, 117018 (2021). (DOI: 10.1016/j.actamat.2021.117018) (abstract)
Ultrahigh thermal conductivity and strength in direct-gap semiconducting graphene-like BC6N: A first-principles and classical investigation, B Mortazavi, CARBON, 182, 373-383 (2021). (DOI: 10.1016/j.carbon.2021.06.038) (abstract)
Self-assembled graphene oxide-based paper/hollow sphere hybrid with strong bonding strength, Y Zhao and F Wu and YF Zhao and B Jiang and LL Miao and JJ Li and C Sui and HF Tan and C Wang, CARBON, 182, 366-372 (2021). (DOI: 10.1016/j.carbon.2021.06.034) (abstract)
Integrated molecular dynamics and experimental approach to characterize low-free-energy perfluoro-decyl-acrylate (PFDA) coated silicon, A Cardellini and FM Bellussi and E Rossi and L Chiavarini and C Becker and D Cant and P Asinari and M Sebastiani, MATERIALS & DESIGN, 208, 109902 (2021). (DOI: 10.1016/j.matdes.2021.109902) (abstract)
Molecular dynamics studies of lattice defect effects on tritium diffusion in zirconium, R Skelton and XW Zhou and RA Karnesky, JOURNAL OF NUCLEAR MATERIALS, 555, 153099 (2021). (DOI: 10.1016/j.jnucmat.2021.153099) (abstract)
Heavy metal ion separation from industrial wastewater using stacked graphene Membranes: A molecular dynamics simulation study, AK Giri and MNDS Cordeiro, JOURNAL OF MOLECULAR LIQUIDS, 338, 116688 (2021). (DOI: 10.1016/j.molliq.2021.116688) (abstract)
Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid, RM de Souza and TC Lourenco and LJA de Siqueira and M Karttunen and JLF Da Silva and LG Dias, JOURNAL OF MOLECULAR LIQUIDS, 338, 116648 (2021). (DOI: 10.1016/j.molliq.2021.116648) (abstract)
Predicting the fiber orientation in glass fiber reinforced polymers using the moment of inertia and convolutional neural networks, P Bleiziffer and J Hofmann and R Zboray and T Wiege and R Herger, ENGINEERING APPLICATIONS OF ARTIFICIAL INTELLIGENCE, 104, 104351 (2021). (DOI: 10.1016/j.engappai.2021.104351) (abstract)
Continuous phase transition in thermoelectric Zn4Sb3, J Lin and L Ma and Q Liu and K Xie and Y Hu and L Zhang and S Li and M Lu and G Qiao, MATERIALS TODAY ENERGY, 21, 100787 (2021). (DOI: 10.1016/j.mtener.2021.100787) (abstract)
Defect agglomeration induces a reduction in radiation damage resistance of In-rich InxGa1-xN, S Zhang and BW Wang and LM Zhang and N Liu and TS Wang and BH Duan and XG Xu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 245104 (2021). (DOI: 10.1088/1361-6463/abecb5) (abstract)
Effects of particles size on the overall strength of nanocomposites: Molecular Dynamics simulations and theoretical modeling, A Lucchetta and S Brach and D Kondo, MECHANICS RESEARCH COMMUNICATIONS, 114, 103669 (2021). (DOI: 10.1016/j.mechrescom.2021.103669) (abstract)
Integration of boron arsenide cooling substrates into gallium nitride devices, OOS Kang and M Li and H Wu and H Nguyen and T Aoki and YJ Hu, NATURE ELECTRONICS, 4, 416-423 (2021). (DOI: 10.1038/s41928-021-00595-9) (abstract)
Universal Model for Predicting the Thermal Boundary Conductance of a Multilayered-Metal-Dielectric Interface, HT Aller and JA Malen and AJH McGaughey, PHYSICAL REVIEW APPLIED, 15, 064043-I (2021). (DOI: 10.1103/PhysRevApplied.15.064043) (abstract)
Nanoindentation characteristics and recovery capacity of amorphous CuxTa100-x/Cu crystalline nanolaminates, AS Tran, JOURNAL OF NON- CRYSTALLINE SOLIDS, 569, 120996 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120996) (abstract)
Classical molecular dynamics simulations of the deformation of metals under uniaxial monotonic loading: A review, A Kedharnath and R Kapoor and A Sarkar, COMPUTERS & STRUCTURES, 254, 106614 (2021). (DOI: 10.1016/j.compstruc.2021.106614) (abstract)
An automated in-situ polymerisation procedure for multi-functional cyanate ester resins via ring formation, B Demir and I Hamerton, POLYMER, 228, 123938 (2021). (DOI: 10.1016/j.polymer.2021.123938) (abstract)
Hydrocarbon Self-Diffusion and Assessing the Validity of Graham's Law under Nanoporous Confinement in Shales, F Perez and D Devegowda, ENERGY & FUELS, 35, 10512-10518 (2021). (DOI: 10.1021/acs.energyfuels.1c00735) (abstract)
Electronic Structure of Water from Koopmans-Compliant Functionals, JM de Almeida and NL Nguyen and N Colonna and W Chen and CR Miranda and A Pasquarello and N Marzari, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3923-3930 (2021). (DOI: 10.1021/acs.jctc.1c00063) (abstract)
Atomistic-to-meso multi-scale data-driven graph surrogate modeling of dislocation glide, EAB de Moraes and JL Suzuki and M Zayernouri, COMPUTATIONAL MATERIALS SCIENCE, 197, 110569 (2021). (DOI: 10.1016/j.commatsci.2021.110569) (abstract)
Molecular Dynamics Simulations of Vapor-Liquid Interface Properties of n-Heptane/Nitrogen at Subcritical and Transcritical Conditions, S Chakraborty and HW Ge and L Qiao, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6968-6985 (2021). (DOI: 10.1021/acs.jpcb.1c03037) (abstract)
Ultrafast phase transitions in polyamorphic materials triggered by swift heavy ion impacts, H Vazquez and F Djurabekova, PHYSICAL REVIEW MATERIALS, 5, 065603 (2021). (DOI: 10.1103/PhysRevMaterials.5.065603) (abstract)
Vortex states in an acoustic Weyl crystal with a topological lattice defect, Q Wang and Y Ge and HX Sun and HR Xue and D Jia and YJ Guan and SQ Yuan and B Zhang and YD Chong, NATURE COMMUNICATIONS, 12, 3654 (2021). (DOI: 10.1038/s41467-021-23963-7) (abstract)
Molecular dynamics simulations of simplified sodium borosilicate glasses: the effect of composition on structure and dynamics, P Sahu and SM Ali and KT Shenoy and S Mohan and A Arvind and G Sugilal and CP Kaushik, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 14898-14912 (2021). (DOI: 10.1039/d1cp00207d) (abstract)
Effect of Defects on the Interfacial Thermal Conductance between n-Heneicosane in Solid and Liquid Phases and a Graphene Monolayer, TH Zhou and HK Chilukoti and ZH Wu and F Muller-Plathe, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14149-14162 (2021). (DOI: 10.1021/acs.jpcc.1c04676) (abstract)
Boron Nitride Nanotube-Salt-Water Hybrid: Toward Zero-Dimensional Liquid Water and Highly Trapped Immobile Single Anions Inside One- Dimensional Nanostructures, BS Chava and YB Wang and S Das, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14006-14013 (2021). (DOI: 10.1021/acs.jpcc.1c01683) (abstract)
Neat and Aqueous Polyelectrolytes under a Steady-Shear Flow, PA Bonnaud and H Ushiyama and S Tejima and JI Fujita, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6930-6944 (2021). (DOI: 10.1021/acs.jpcb.1c02298) (abstract)
Meso-scale simulation on mechanism of Na+-gated water-conducting nanochannels in zeolite NaA, CL Qiu and SW Deng and X Sun and YJ Gao and ZH Yao and GL Zhuang and SB Wang and JG Wang, JOURNAL OF MEMBRANE SCIENCE, 635, 119462 (2021). (DOI: 10.1016/j.memsci.2021.119462) (abstract)
Atomistic two-, three- and four-body potentials. Spatial and material settings, P Steinmann and A Smith and E Birang and A McBride and A Javili, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 154, 104507 (2021). (DOI: 10.1016/j.jmps.2021.104507) (abstract)
Leveraging teaching on demand: Approaching HPC to undergrads, S Catalan and R Carratala-Saez and S Iserte, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 156, 148-162 (2021). (DOI: 10.1016/j.jpdc.2021.05.015) (abstract)
Detecting bound polymer layers in attractive polymer-nanoparticle hybrids, H Emamy and FW Starr and SK Kumar, NANOSCALE, 13, 12910-12915 (2021). (DOI: 10.1039/d1nr02395k) (abstract)
Predicting shear viscosity of 1,1-diphenylethane at high pressures by molecular dynamics methods, ND Kondratyuk and VV Pisarev, FLUID PHASE EQUILIBRIA, 544, 113100 (2021). (DOI: 10.1016/j.fluid.2021.113100) (abstract)
Correlations between the hierarchical spatial heterogeneity and the mechanical properties of metallic glasses, JQ Song and WQ Zhu and XD Wei, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 204, 106570 (2021). (DOI: 10.1016/j.ijmecsci.2021.106570) (abstract)
Effect of ethanol concentration on methane hydrate decomposition: MD simulation insights, XL Sun and GG Zhou and ZL Liu and JW Zhu and FZ Guo and JQ Chen and WH He and N Wang and G Zhao and GW Lu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 13, 1722-1731 (2021). (DOI: 10.1016/j.jmrt.2021.06.004) (abstract)
First-principles-based high-throughput computation for high entropy alloys with short range order, V Sorkin and S Chen and TL Tan and ZG Yu and M Man and YW Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 882, 160776 (2021). (DOI: 10.1016/j.jallcom.2021.160776) (abstract)
Compositional effects on stacking fault energies in Ni-based alloys using first-principles and atomistic simulations, LB Xu and L Casillas- Trujillo and YF Gao and HX Xu, COMPUTATIONAL MATERIALS SCIENCE, 197, 110618 (2021). (DOI: 10.1016/j.commatsci.2021.110618) (abstract)
Diffusion in doped and undoped amorphous zirconia, MW Owen and MJD Rushton and LJ Evitts and A Claisse and M Puide and WE Lee and SC Middleburgh, JOURNAL OF NUCLEAR MATERIALS, 555, 153108 (2021). (DOI: 10.1016/j.jnucmat.2021.153108) (abstract)
ReaxFF study on combustion mechanism of ethanol/nitromethane, L Song and FQ Zhao and SY Xu and XH Ju and CC Ye, FUEL, 303, 121221 (2021). (DOI: 10.1016/j.fuel.2021.121221) (abstract)
Atomic-level mechanism of spallation microvoid nucleation in medium entropy alloys under shock loading, ZC Xie and Y Chen and HY Wang and LH Dai, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 64, 1360-1370 (2021). (DOI: 10.1007/s11431-021-1814-y) (abstract)
Impact resistance of short carbon fibre-carbon nanotube-polymer matrix hybrid composites: A stochastic multiscale approach, R Ansari and M Ahmadi and S Rouhi, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART L-JOURNAL OF MATERIALS-DESIGN AND APPLICATIONS, 235, 1925-1936 (2021). (DOI: 10.1177/14644207211015267) (abstract)
Effect of Surface Nanopatterning on Slip: The Case of Couette Flow of Long-Chain Polyethylene Melt Flowing Past Gold Surfaces, AP Sgouros and DS Tsagkalakis and DN Theodorou, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6681-6696 (2021). (DOI: 10.1021/acs.jpcb.1c02546) (abstract)
Atomistic and continuum modeling of 3D graphene honeycombs under uniaxial in-plane compression, YQ Chen and FC Meng and XH Bie and PF Ou and J Song, COMPUTATIONAL MATERIALS SCIENCE, 197, 110646 (2021). (DOI: 10.1016/j.commatsci.2021.110646) (abstract)
Binding characteristics of staphylococcal protein A and streptococcal protein G for fragment crystallizable portion of human immunoglobulin G, HG Lee and S Kang and JS Lee, COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 19, 3372-3383 (2021). (DOI: 10.1016/j.csbj.2021.05.048) (abstract)
Solvation shell dynamics explains charge transport characteristics of LIB electrolytes, B Ravikumar and M Mynam and S Repaka and B Rai, JOURNAL OF MOLECULAR LIQUIDS, 338, 116613 (2021). (DOI: 10.1016/j.molliq.2021.116613) (abstract)
Molecular Dynamics Simulation of Thermal Conductivity of Al2O3/PDMS Composites, YZ Du and H Zhang and SL Yuan, ACTA CHIMICA SINICA, 79, 787-793 (2021). (DOI: 10.6023/A21030098) (abstract)
Transition-metal alloy electrocatalysts with active sites modulated by metal-carbide heterophases for efficient oxygen evolution, M Wang and YQ Wang and SS Mao and SH Shen, NANO ENERGY, 88, 106216 (2021). (DOI: 10.1016/j.nanoen.2021.106216) (abstract)
Flexoelectric electricity generation by crumpling graphene, B Javvaji and RR Zhang and XY Zhuang and HS Park, JOURNAL OF APPLIED PHYSICS, 129, 225107 (2021). (DOI: 10.1063/5.0052482) (abstract)
Thermal conductivity and phase change characteristics of hierarchical porous diamond/erythritol composite phase change materials, XX Yan and YH Feng and L Qiu and XN Zhang, ENERGY, 233, 121158 (2021). (DOI: 10.1016/j.energy.2021.121158) (abstract)
Tunable phononic thermal transport in two-dimensional C6CaC6 via guest atom intercalation, S Lu and YL Ouyang and CQ Yu and PF Jiang and J He and J Chen, JOURNAL OF APPLIED PHYSICS, 129, 225106 (2021). (DOI: 10.1063/5.0051259) (abstract)
Anomalously low friction of confined monolayer water with a quadrilateral structure, JCA Li and YB Zhu and J Xia and JC Fan and HA Wu and FC Wang, JOURNAL OF CHEMICAL PHYSICS, 154, 224508 (2021). (DOI: 10.1063/5.0053361) (abstract)
Tuning the solvation of indigo in aqueous deep eutectics, OS Hammond and G Simon and MC Gomes and AAH Padua, JOURNAL OF CHEMICAL PHYSICS, 154, 224502 (2021). (DOI: 10.1063/5.0051069) (abstract)
A discrete interaction model/quantum mechanical method for simulating surface-enhanced Raman spectroscopy in solution, JC Becca and X Chen and L Jensen, JOURNAL OF CHEMICAL PHYSICS, 154, 224705 (2021). (DOI: 10.1063/5.0051256) (abstract)
Influence of randomly distributed vacancy defects on thermal transport in two-dimensional group-III nitrides, Y Karaaslan and JB Haskins and H Yapicioglu and C Sevik, JOURNAL OF APPLIED PHYSICS, 129, 224304 (2021). (DOI: 10.1063/5.0051975) (abstract)
Transport behavior of pressure-driven gas flow in a nanochannel and the variation of thermal accommodation coefficient, SK Prabha and CPA Gafoor and SP Sathian, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 177, 121528 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121528) (abstract)
Chemical short range order strengthening in BCC complex concentrated alloys, E Antillon and C Woodward and SI Rao and B Akdim, ACTA MATERIALIA, 215, 117012 (2021). (DOI: 10.1016/j.actamat.2021.117012) (abstract)
Atomistic simulation of alpha-Fe(100)-lead-bismuth eutectic (LBE) solid-liquid interface, T Zhou and X Gao and ZW Ma and HL Chang and TL Shen and ZG Wang, JOURNAL OF NUCLEAR MATERIALS, 555, 153107 (2021). (DOI: 10.1016/j.jnucmat.2021.153107) (abstract)
Atomistic design of nanocrystalline samples: A Bayesian approach, S Mondal and A Dutta, MATERIALS LETTERS, 300, 130203 (2021). (DOI: 10.1016/j.matlet.2021.130203) (abstract)
Unveiling grain size effect on shock-induced plasticity and its underlying mechanisms in nano-polycrystalline Ta, D Wu and KG Chen and YX Zhu and L Zhao and MS Huang and ZH Li, MECHANICS OF MATERIALS, 160, 103952 (2021). (DOI: 10.1016/j.mechmat.2021.103952) (abstract)
Microstructural evolution and mechanical properties of AlxCoCrFeNi high-entropy alloys under uniaxial tension: A molecular dynamics simulations study, J Jiang and PW Chen and JL Qiu and WF Sun and I Saikov and V Shcherbakov and M Alymov, MATERIALS TODAY COMMUNICATIONS, 28, 102525 (2021). (DOI: 10.1016/j.mtcomm.2021.102525) (abstract)
Atomic scale insights into the rapid crystallization and precipitation behaviors in FeCu binary alloys, HD Xu and HW Bao and Y Li and HZ Bai and F Ma, JOURNAL OF ALLOYS AND COMPOUNDS, 882, 160725 (2021). (DOI: 10.1016/j.jallcom.2021.160725) (abstract)
Efficiency of CNT-based rotation transmission nanosystem in water, JA Shi and PW Wu and X Li and K Cai and YY Zhang, NANOTECHNOLOGY, 32, 245401 (2021). (DOI: 10.1088/1361-6528/abecb7) (abstract)
Extreme-Pressure Imprint Lithography for Heat and Ultraviolet-Free Direct Patterning of Rigid Nanoscale Features, WI Park and TW Park and YJ Choi and S Lee and S Ryu and XG Liang and YS Jung, ACS NANO, 15, 10464-10471 (2021). (DOI: 10.1021/acsnano.1c02896) (abstract)
Computational study of the effect of core-skin structure on the mechanical properties of carbon nanofibers, M He and K Joshi and LV Zhigilei, JOURNAL OF MATERIALS SCIENCE, 56, 14598-14610 (2021). (DOI: 10.1007/s10853-021-06221-5) (abstract)
Molecular Mass Dependence of Interfacial Tension in Complex Coacervation, DJ Audus and S Ali and AM Rumyantsev and YC Ma and JJ De Pablo and VM Prabhu, PHYSICAL REVIEW LETTERS, 126, 237801 (2021). (DOI: 10.1103/PhysRevLett.126.237801) (abstract)
Development of a schwarzite-based moving bed 3D printed water treatment system for nanoplastic remediation, B Gupta and RS Ambekar and RM Tromer and PS Ghosal and R Sinha and A Majumder and P Kumbhakar and PM Ajayan and DS Galvao and AK Gupta and CS Tiwary, RSC ADVANCES, 11, 19788-19796 (2021). (DOI: 10.1039/d1ra03097c) (abstract)
Predicting gas selectivity in organic ionic plastic crystals by free energy calculations, VS Kandagal and JM Pringle and M Forsyth and FF Chen, RSC ADVANCES, 11, 19623-19629 (2021). (DOI: 10.1039/d1ra01844b) (abstract)
Thermodynamic Origin of Differential Excipient-Lysozyme Interactions, J Kalayan and RA Curtis and J Warwicker and RH Henchman, FRONTIERS IN MOLECULAR BIOSCIENCES, 8, 689400 (2021). (DOI: 10.3389/fmolb.2021.689400) (abstract)
Calculation of elastic constants of embedded-atom-model potentials in the NVT ensemble, M Krief and Y Ashkenazy, PHYSICAL REVIEW E, 103, 063307 (2021). (DOI: 10.1103/PhysRevE.103.063307) (abstract)
Stacking fault energy in concentrated alloys, M Shih and JS Miao and M Mills and M Ghazisaeidi, NATURE COMMUNICATIONS, 12, 3590 (2021). (DOI: 10.1038/s41467-021-23860-z) (abstract)
A Molecular View of the Ionic Liquid Catalyst Interface of SCILLs: Coverage-Dependent Adsorption Motifs of C(4)C(1)PyrNTf2 on Pd Single Crystals and Nanoparticles, C Schuschke and L Fromm and J Trag and C Stumm and C Hohner and R Eschenbacher and S Grau and D Zahn and A Gorling and T Bauer and J Libuda, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 13264-13272 (2021). (DOI: 10.1021/acs.jpcc.1c02131) (abstract)
Sulfurized Polyacrylonitrile (SPAN): Changes in Mechanical Properties during Electrochemical Lithiation, SP Beltran and PB Balbuena, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 13185-13194 (2021). (DOI: 10.1021/acs.jpcc.1c02966) (abstract)
On the role of pre-existing defects in influencing hardness in nanoscale indentations - Insights from atomistic simulations, A Chauniyal and G Dehm and R Janisch, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 154, 104511 (2021). (DOI: 10.1016/j.jmps.2021.104511) (abstract)
Unveiling the hydroxyl-dependent viscosity of water in graphene oxide nanochannels via molecular dynamics simulations, CZ Sun and RF Zhou and ZX Zhao and BF Bai, CHEMICAL PHYSICS LETTERS, 778, 138808 (2021). (DOI: 10.1016/j.cplett.2021.138808) (abstract)
A cross-platform, high-performance SPH toolkit for image-based flow simulations on the pore scale of porous media, M Osorno and M Schirwon and N Kijanski and R Sivanesapillai and H Steeb and D Goddeke, COMPUTER PHYSICS COMMUNICATIONS, 267, 108059 (2021). (DOI: 10.1016/j.cpc.2021.108059) (abstract)
Evaluation of the anisotropic grain boundaries and surfaces of alpha-U via molecular dynamics, K Mahbuba and B Beeler and A Jokisaari, JOURNAL OF NUCLEAR MATERIALS, 554, 153072 (2021). (DOI: 10.1016/j.jnucmat.2021.153072) (abstract)
Three-dimensional topological structures and formation processes of dislocations in Au nanowire under tension loading, ZY Hou and C Li and LX Liu and QH Gao and JG Wang and RS Liu and ZA Tian and KJ Dong, COMPUTATIONAL MATERIALS SCIENCE, 197, 110639 (2021). (DOI: 10.1016/j.commatsci.2021.110639) (abstract)
Towards damage resistant Al2O3-SiO2 glasses with structural and chemical heterogeneities through consolidation of glassy nanoparticles, YM Zhang and LP Huang and YF Shi, ACTA MATERIALIA, 215, 117016 (2021). (DOI: 10.1016/j.actamat.2021.117016) (abstract)
Efficient parameterization of intermolecular force fields for molecular dynamics simulations via genetic algorithms, A Bin Faheem and JY Kim and SE Bae and KK Lee, JOURNAL OF MOLECULAR LIQUIDS, 337, 116579 (2021). (DOI: 10.1016/j.molliq.2021.116579) (abstract)
Theoretical prediction on the local structure and transport properties of molten alkali chlorides by deep potentials, WS Liang and GM Lu and JG Yu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 75, 78-85 (2021). (DOI: 10.1016/j.jmst.2020.09.040) (abstract)
Dielectric Profile and Electromelting of a Monolayer of Water Confined in Graphene Slit Pore, J Majumdar and M Moid and C Dasgupta and PK Maiti, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6670-6680 (2021). (DOI: 10.1021/acs.jpcb.1c02266) (abstract)
Effect of growth twins on strength and microstructural evolution of nanocrystalline aluminum, YQ Shi and I Szlufarska, JOURNAL OF MATERIALS SCIENCE, 56, 14587-14597 (2021). (DOI: 10.1007/s10853-021-06220-6) (abstract)
Orientation-Dependent Mechanical Responses and Plastic Deformation Mechanisms of FeMnCoCrNi High-entropy Alloy: A Molecular Dynamics Study, HF Zhang and HL Yan and F Fang and N Jia, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 34, 1511-1526 (2021). (DOI: 10.1007/s40195-021-01260-y) (abstract)
Morphology-induced dielectric enhancement in polymer nanocomposites, B Zhang and X Chen and WC Lu and QM Zhang and J Bernholc, NANOSCALE, 13, 10933-10942 (2021). (DOI: 10.1039/d1nr00165e) (abstract)
Compositionally graded joints between magnetically dissimilar alloys achieved through directed energy deposition, S Firdosy and N Ury and AB Kustas and JD Carroll and P Pathare and Z Casias and D Tung and D Susan and NS Bobbitt and M Chandross and JP Borgonia and VA Ravi and RP Dillon, SCRIPTA MATERIALIA, 202, 114005 (2021). (DOI: 10.1016/j.scriptamat.2021.114005) (abstract)
Structure and thermodynamics of two-dimensional Yukawa liquids, FL Castello and P Tolias, PHYSICAL REVIEW E, 103, 063205 (2021). (DOI: 10.1103/PhysRevE.103.063205) (abstract)
Origin of Rebound Suppression for Dilute Polymer Solution Droplets on Superhydrophobic Substrate, HJ Yan and ZH Wan and FH Qin and DJ Sun, LANGMUIR, 37, 7565-7572 (2021). (DOI: 10.1021/acs.langmuir.1c01061) (abstract)
Optimizing String Method's Reproducibility Using Generalized Solute Tempering Replica Exchange, G Shrivastav and CF Abrams, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6609-6616 (2021). (DOI: 10.1021/acs.jpcb.1c02143) (abstract)
EAPOTs: An integrated empirical interatomic potential optimization platform for single elemental solids, BN Yao and ZR Liu and RF Zhang, COMPUTATIONAL MATERIALS SCIENCE, 197, 110626 (2021). (DOI: 10.1016/j.commatsci.2021.110626) (abstract)
Atomistic study of shock Hugoniot in columnar nanocrystalline copper, JQ Hu and Z Chen, COMPUTATIONAL MATERIALS SCIENCE, 197, 110635 (2021). (DOI: 10.1016/j.commatsci.2021.110635) (abstract)
Investigation of fracture and mechanical properties of monolayer C3N using molecular dynamic simulations, MIR Shishir and MSR Elapolu and A Tabarraei, MECHANICS OF MATERIALS, 160, 103895 (2021). (DOI: 10.1016/j.mechmat.2021.103895) (abstract)
Phase Diagram of a Deep Potential Water Model, LF Zhang and H Wang and R Car and E Weinan, PHYSICAL REVIEW LETTERS, 126, 236001 (2021). (DOI: 10.1103/PhysRevLett.126.236001) (abstract)
DFT study of silicene on metal (Al, Ag, Au) substrates of various thicknesses, AY Galashev and AS Vorob'ev, PHYSICS LETTERS A, 408, 127487 (2021). (DOI: 10.1016/j.physleta.2021.127487) (abstract)
A New Parameterization of an All-Atom Force Field for Cellulose, E Charvati and LC Zhao and L Wu and H Sun, JOM, 73, 2335-2346 (2021). (DOI: 10.1007/s11837-021-04732-9) (abstract)
Insights from modeling into structure, entanglements, and dynamics in attractive polymer nanocomposites, A Moghimikheirabadi and M Kroger and AV Karatrantos, SOFT MATTER, 17, 6362-6373 (2021). (DOI: 10.1039/d1sm00683e) (abstract)
Strain and defect engineering of graphene for hydrogen storage via atomistic modelling, D Kag and N Luhadiya and ND Patil and SI Kundalwal, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 22599-22610 (2021). (DOI: 10.1016/j.ijhydene.2021.04.098) (abstract)
Molecular dynamics simulation on mechanisms of plastic anisotropy in nanotwinned polycrystalline copper with {111} texture during tensile deformation, YQ Zhang and SY Jiang, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 31, 1381-1396 (2021). (DOI: 10.1016/S1003-6326(21)65584-X) (abstract)
Understanding porosity and temperature induced variabilities in interface, mechanical characteristics and thermal conductivity of borophene membranes, VT Pham and TH Fang, SCIENTIFIC REPORTS, 11, 12123 (2021). (DOI: 10.1038/s41598-021-91705-2) (abstract)
Local Structures of Soft Carbon and Electrochemical Performance of Potassium-Ion Batteries, MY Ou and YP Zhang and YC Zhu and CY Fan and SX Sun and JT Feng and XP Sun and P Wei and J Xu and J Peng and XY Wu and G Jiang and Q Li and C Fang and JT Han, ACS APPLIED MATERIALS & INTERFACES, 13, 28261-28269 (2021). (DOI: 10.1021/acsami.1c06303) (abstract)
Atomic-Level Structural Engineering of Graphene on a Mesoscopic Scale, A Trentino and J Madsen and A Mittelberger and C Mangler and T Susi and K Mustonen and J Kotakoski, NANO LETTERS, 21, 5179-5185 (2021). (DOI: 10.1021/acs.nanolett.1c01214) (abstract)
Chain and Segmental Dynamics in Polymer-Nanoparticle Composites with High Nanoparticle Loading, EY Lin and AL Frischknecht and RA Riggleman, MACROMOLECULES, 54, 5335-5343 (2021). (DOI: 10.1021/acs.macromol.1c00206) (abstract)
Titanium Carbide MXene for Water Desalination: A Molecular Dynamics Study, K Meidani and ZL Cao and AB Farimani, ACS APPLIED NANO MATERIALS, 4, 6145-6151 (2021). (DOI: 10.1021/acsanm.1c00944) (abstract)
PVT relation of the main products of 1,3,5-triamino-2,4,6-trinitrobenzene explosive reactions through a molecular dynamics approach, XY Huo and LL Song and YJ Xie and L Zhang and ML Yang, CHEMICAL PHYSICS, 549, 111265 (2021). (DOI: 10.1016/j.chemphys.2021.111265) (abstract)
Temperature-dependent model of helium bubble expansion and bursting in tungsten, BF Lee and KD Hammond, JOURNAL OF NUCLEAR MATERIALS, 554, 153101 (2021). (DOI: 10.1016/j.jnucmat.2021.153101) (abstract)
Molecular dynamics simulations of nanoscale boiling on mesh-covered surfaces, S Ahmad and W Deng and HQ Liu and SA Khan and JT Chen and JY Zhao, APPLIED THERMAL ENGINEERING, 195, 117183 (2021). (DOI: 10.1016/j.applthermaleng.2021.117183) (abstract)
Molecular dynamics simulation of crystal structure and heat capacity in perovskite-type molybdates SrMoO3 and BaMoO3, S Wang and M Mohammadi and I Dirba and K Hofmann and B Albert and L Alff and P Komissinskiy and L Molina-Luna, COMPUTATIONAL MATERIALS SCIENCE, 197, 110609 (2021). (DOI: 10.1016/j.commatsci.2021.110609) (abstract)
Nucleation of twinning dislocation loops in fcc metals, S Kumari and A Dutta, MECHANICS OF MATERIALS, 160, 103934 (2021). (DOI: 10.1016/j.mechmat.2021.103934) (abstract)
Atomic perspectives revealing the evolution behavior of aluminum nanoparticles in energetic materials, Y Zhao and Z Mei and FQ Zhao and SY Xu and XH Ju, APPLIED SURFACE SCIENCE, 563, 150296 (2021). (DOI: 10.1016/j.apsusc.2021.150296) (abstract)
Effect of tool rake angle on the material removal mechanism transition of single-crystal silicon: a molecular dynamics study, CL Liu and JN Chu and JG Zhang and JJ Zhang and X Chen and JF Xiao and JF Xu, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 115, 3631-3644 (2021). (DOI: 10.1007/s00170-021-07391-x) (abstract)
Superelasticity and shape memory effect in zirconia nanoparticles, N Zhang and MA Zaeem, EXTREME MECHANICS LETTERS, 46, 101301 (2021). (DOI: 10.1016/j.eml.2021.101301) (abstract)
Thermal transfer in amorphous superionic Li2S, YG Zhou and S Volz, PHYSICAL REVIEW B, 103, 224204 (2021). (DOI: 10.1103/PhysRevB.103.224204) (abstract)
Role of Hydrogen in the Electronic Properties of a-Si:H/c-Si Heterostructures, RV Meidanshahi and D Vasileska and SM Goodnick, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 13050-13058 (2021). (DOI: 10.1021/acs.jpcc.1c03173) (abstract)
Effect of Phase Transition on the Thermal Transport in Isoreticular DUT Materials, PH Ying and J Zhang and Z Zhong, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 12991-13001 (2021). (DOI: 10.1021/acs.jpcc.1c02767) (abstract)
Contact strength and deformation of straining free-standing borophene, TBT Tran and TH Fang and VT Nguyen and VT Pham, COMPUTATIONAL MATERIALS SCIENCE, 197, 110624 (2021). (DOI: 10.1016/j.commatsci.2021.110624) (abstract)
The effect of initial densification on the spallation damage of silica glass induced by planar impact, ZQ Hu and JL Shao and YF Xie and Y Mei, MECHANICS OF MATERIALS, 160, 103931 (2021). (DOI: 10.1016/j.mechmat.2021.103931) (abstract)
PLC gamma 1 promotes phase separation of T cell signaling components, LH Zeng and I Palaia and A Saric and XL Su, JOURNAL OF CELL BIOLOGY, 220, e202009154 (2021). (DOI: 10.1083/jcb.202009154) (abstract)
Engineered nanoparticle network models for autonomous computing, XF Wei and Y Zhao and Y Zhuang and R Hernandez, JOURNAL OF CHEMICAL PHYSICS, 154, 214702 (2021). (DOI: 10.1063/5.0048898) (abstract)
Magnetism in curved geometries, R Streubel and EY Tsymbal and P Fischer, JOURNAL OF APPLIED PHYSICS, 129, 210902 (2021). (DOI: 10.1063/5.0054025) (abstract)
Fluctuation-dissipation relations far from equilibrium: a case study, G Jung and F Schmid, SOFT MATTER, 17, 6413-6425 (2021). (DOI: 10.1039/d1sm00521a) (abstract)
New developments in the GDIS simulation package: Integration of VASP and USPEX, HO Valencia and BS Wang and G Frapper and AL Rohl, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 1602-1626 (2021). (DOI: 10.1002/jcc.26697) (abstract)
Colossal barocaloric effects in the complex hydride Li2B12H12, K Sau and T Ikeshoji and S Takagi and SI Orimo and D Errandonea and DW Chu and C Cazorla, SCIENTIFIC REPORTS, 11, 11915 (2021). (DOI: 10.1038/s41598-021-91123-4) (abstract)
Composition and Configuration Dependence of Glass-Transition Temperature in Binary Copolymers and Blends of Polyhydroxyalkanoate Biopolymers, KK Bejagam and CN Iverson and BL Marrone and G Pilania, MACROMOLECULES, 54, 5618-5628 (2021). (DOI: 10.1021/acs.macromol.1c00135) (abstract)
Molecular dynamics simulations of ultrafast radiation induced melting at metal-semiconductor interfaces, A Ravichandran and M Mehta and AA Woodworth and JW Lawson, JOURNAL OF APPLIED PHYSICS, 129, 215304 (2021). (DOI: 10.1063/5.0045766) (abstract)
Heterogeneous assembly of water from the vapor phase-Physical experiments and simulations with binding trifunctional organosilanes at the vapor/solid interface, DII Senadheera and NMK Kuruppu Arachchige and V Subasinghege Don and R Kumar and JC Garno, JOURNAL OF CHEMICAL PHYSICS, 154, 214705 (2021). (DOI: 10.1063/5.0046210) (abstract)
Simulations of hydrogen outgassing from a carbon fiber electrode, SN Sami and R Islam and R Khare and RP Joshi, JOURNAL OF APPLIED PHYSICS, 129, 213303 (2021). (DOI: 10.1063/5.0054440) (abstract)
Effect of temperature on concentrated electrolytes for advanced lithium ion batteries, M Mynam and S Kumari and B Ravikumar and B Rai, JOURNAL OF CHEMICAL PHYSICS, 154, 214503 (2021). (DOI: 10.1063/5.0049259) (abstract)
Vapor-liquid equilibrium of water with the MB-pol many-body potential, MC Muniz and TE Gartner and M Riera and C Knight and S Yue and F Paesani and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 154, 211103 (2021). (DOI: 10.1063/5.0050068) (abstract)
Evaluating the roles of temperature-dependent eigenvectors in predicting phonon transport properties of anharmonic crystals using normal mode analysis methods, JX He and J Liu, JOURNAL OF APPLIED PHYSICS, 129, 215102 (2021). (DOI: 10.1063/5.0053287) (abstract)
Manifestations of metastable criticality in the long-range structure of model water glasses, TE Gartner and S Torquato and R Car and PG Debenedetti, NATURE COMMUNICATIONS, 12, 3398 (2021). (DOI: 10.1038/s41467-021-23639-2) (abstract)
Sub-nanometer confinement enables facile condensation of gas electrolyte for low-temperature batteries, GR Cai and YJ Yin and DW Xia and AA Chen and J Holoubek and J Scharf and YYC Yang and KH Koh and MQ Li and DM Davies and M Mayer and TH Han and YS Meng and TA Pascal and Z Chen, NATURE COMMUNICATIONS, 12, 3395 (2021). (DOI: 10.1038/s41467-021-23603-0) (abstract)
Atomic insights on intermixing of nanoscale nitride multilayer triggered by nanoindentation, Z Chen and YH Zheng and L Lofler and M Bartosik and GK Nayak and O Renk and D Holec and PH Mayrhofer and ZL Zhang, ACTA MATERIALIA, 214, 117004 (2021). (DOI: 10.1016/j.actamat.2021.117004) (abstract)
Bridging microstructure and crystallography with the micromechanics of cleavage fracture in a lamellar pearlitic steel, RK Barik and A Ghosh and MB Sk and S Biswal and A Dutta and D Chakrabarti, ACTA MATERIALIA, 214, 116988 (2021). (DOI: 10.1016/j.actamat.2021.116988) (abstract)
Slip length of branched hydrocarbon oils confined between iron surfaces, S Mehrnia and PF Pelz, JOURNAL OF MOLECULAR LIQUIDS, 336, 116589 (2021). (DOI: 10.1016/j.molliq.2021.116589) (abstract)
Portable Node-Level Parallelism for the PGAS Model, P Jungblut and K Furlinger, INTERNATIONAL JOURNAL OF PARALLEL PROGRAMMING, 49, 867-885 (2021). (DOI: 10.1007/s10766-021-00718-x) (abstract)
Tuning the release rate of volatile molecules by pore surface engineering in metal-organic frameworks, HW Chen and HQ Chen and B Zhang and LM Jiang and YQ Shen and EG Fu and D Zhao and ZX Zhou, CHINESE CHEMICAL LETTERS, 32, 1988-1992 (2021). (DOI: 10.1016/j.cclet.2020.10.035) (abstract)
Phonon scattering in the complex strain field of a dislocation in PbTe, YD Sun and YG Zhou and R Gurunathan and JY Zhang and M Hu and W Liu and B Xu and GJ Snyder, JOURNAL OF MATERIALS CHEMISTRY C, 9, 8506-+ (2021). (DOI: 10.1039/d1tc00902h) (abstract)
Thermal conductivity of Si/Ge superlattices containing tilted interface, YG Liu and GL Ren and JS Hao and JW Zhang and XQ Xue, ACTA PHYSICA SINICA, 70, 113101 (2021). (DOI: 10.7498/aps.70.20201807) (abstract)
Effect of Al doping on the early-stage oxidation of Ni-Al alloys: A ReaxFF molecular dynamics study, L Chen and HB Luo and ZC Li and AX Sha, APPLIED SURFACE SCIENCE, 563, 150097 (2021). (DOI: 10.1016/j.apsusc.2021.150097) (abstract)
Orientation-dependent mechanical response of graphene/BN hybrid nanostructures, L Patra and G Mallick and G Sachdeva and C Shock and R Pandey, NANOTECHNOLOGY, 32, 235703 (2021). (DOI: 10.1088/1361-6528/abe671) (abstract)
Thermo-osmotic pressure and resistance to mass transport in a vapor-gap membrane, MT Rauter and SK Schnell and B Hafskjold and S Kjelstrup, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 12988-13000 (2021). (DOI: 10.1039/d0cp06556k) (abstract)
Effect of interface structure on dislocation glide behavior in nanolaminates, WR Jian and YQ Su and SZ Xu and WS Ji and IJ Beyerlein, JOURNAL OF MATERIALS RESEARCH, 36, 2802-2815 (2021). (DOI: 10.1557/s43578-021-00261-y) (abstract)
Coarse-Grained Modeling of Coronavirus Spike Proteins and ACE2 Receptors, T Leong and C Voleti and ZL Peng, FRONTIERS IN PHYSICS, 9, 680983 (2021). (DOI: 10.3389/fphy.2021.680983) (abstract)
Relating the structure and dynamics of ionic liquids under shear by means of reverse non-equilibrium molecular dynamics simulations, K Bernardino and MCC Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 13984-13995 (2021). (DOI: 10.1039/d1cp01205c) (abstract)
Interaction between dislocation and vacancies in magnesium oxide: Insights from atomistic simulations and elasticity theory, ML Dos Reis and P Carrez and P Cordier, PHYSICAL REVIEW MATERIALS, 5, 063602 (2021). (DOI: 10.1103/PhysRevMaterials.5.063602) (abstract)
Origins of size effects in initially dislocation-free single-crystal silver micro- and nanocubes, C Griesbach and SJ Jeon and DF Rojas and M Ponga and S Yazdi and S Pathak and N Mara and EL Thomas and R Thevamaran, ACTA MATERIALIA, 214, 117020 (2021). (DOI: 10.1016/j.actamat.2021.117020) (abstract)
Structure and Dynamics of Star Polymer Films from Coarse-Grained Molecular Simulations, WG Zhang and JF Douglas and A Chremos and FW Starr, MACROMOLECULES, 54, 5344-5353 (2021). (DOI: 10.1021/acs.macromol.1c00504) (abstract)
Role of wall-fluid interaction and rough morphology in heat and momentum exchange in nanochannel, ST Yao and JS Wang and XL Liu, APPLIED ENERGY, 298, 117183 (2021). (DOI: 10.1016/j.apenergy.2021.117183) (abstract)
Effects of nanoconfinement and surface charge on iron adsorption on mesoporous silica, JA Greathouse and TJ Duncan and AG Ilgen and JA Harvey and LJ Criscenti and AW Knight, ENVIRONMENTAL SCIENCE-NANO, 8, 1992-2005 (2021). (DOI: 10.1039/d1en00066g) (abstract)
Interfacial heat transfer behavior of graphene-based filler and calcium-silicate-hydrate in cement composites, Y Yang and J Cao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 176, 121165 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121165) (abstract)
Machine-learning interatomic potentials for materials science, Y Mishin, ACTA MATERIALIA, 214, 116980 (2021). (DOI: 10.1016/j.actamat.2021.116980) (abstract)
Parallel accelerated Stokesian dynamics with Brownian motion, GY Ouaknin and Y Su and RN Zia, JOURNAL OF COMPUTATIONAL PHYSICS, 442, 110447 (2021). (DOI: 10.1016/j.jcp.2021.110447) (abstract)
Stability of vacancy and interstitial dislocation loops in alpha- zirconium: atomistic calculations and continuum modelling, C Dai and C Varvenne and P Saidi and ZW Yao and MR Daymond and LK Beland, JOURNAL OF NUCLEAR MATERIALS, 554, 153059 (2021). (DOI: 10.1016/j.jnucmat.2021.153059) (abstract)
Optimizing thermal transport in graphene nanoribbon based on phonon resonance hybridization, X Wan and DK Ma and DK Pan and LN Yang and N Yang, MATERIALS TODAY PHYSICS, 20, 100445 (2021). (DOI: 10.1016/j.mtphys.2021.100445) (abstract)
Macroscale Superlubricity on Engineering Steel in the Presence of Black Phosphorus, GB Tang and ZB Wu and FH Su and HD Wang and X Xu and Q Li and GZ Ma and PK Chu, NANO LETTERS, 21, 5308-5315 (2021). (DOI: 10.1021/acs.nanolett.1c01437) (abstract)
Molecular understanding of ion rejection in the freezing of aqueous solutions, S Luo and YK Jin and R Tao and HY Li and C Li and J Wang and ZG Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 13292-13299 (2021). (DOI: 10.1039/d1cp01733k) (abstract)
Strong fatigue-resistant nanofibrous hydrogels inspired by lobster underbelly, JH Ni and ST Lin and Z Qin and D Veysset and XY Liu and YC Sun and AJ Hsieh and R Radovitzky and KA Nelson and XH Zhao, MATTER, 4, 1919-1934 (2021). (DOI: 10.1016/j.matt.2021.03.023) (abstract)
Effects of oxygen on local atomic order and diffusion properties in Al- Ni glass-forming liquids, JC Zhang and XY Wang and M Li, JOURNAL OF ALLOYS AND COMPOUNDS, 881, 160521 (2021). (DOI: 10.1016/j.jallcom.2021.160521) (abstract)
Designing graphene origami structures with a giant isotropic negative coefficient of thermal expansion, DT Ho and U Schwingenschlogl, EXTREME MECHANICS LETTERS, 47, 101357 (2021). (DOI: 10.1016/j.eml.2021.101357) (abstract)
Nanoscale friction characteristics of hydrated montmorillonites using molecular dynamics, PC Wei and LL Zhang and YY Zheng and QF Diao and DY Zhuang and ZY Yin, APPLIED CLAY SCIENCE, 210, 106155 (2021). (DOI: 10.1016/j.clay.2021.106155) (abstract)
Temperature-dependent anharmonic effects on shear deformability of Bi2Te3 semiconductor, B Huang and GD Li and B Duan and PC Zhai and WA Goddard, SCRIPTA MATERIALIA, 202, 114016 (2021). (DOI: 10.1016/j.scriptamat.2021.114016) (abstract)
Accelerated mapping of electronic density of states patterns of metallic nanoparticles via machine-learning, K Bang and BC Yeo and D Kim and SS Han and HM Lee, SCIENTIFIC REPORTS, 11, 11604 (2021). (DOI: 10.1038/s41598-021-91068-8) (abstract)
Memory Access Optimization of Molecular Dynamics Simulation Software Crystal-MD on Sunway TaihuLight, JJ Li and J Lin and PP Du and K Zhang and J Wu, TSINGHUA SCIENCE AND TECHNOLOGY, 26, 296-308 (2021). (DOI: 10.26599/TST.2019.9010074) (abstract)
Physical description of the monoclinic phase of zirconia based on the bond-order characteristic of the Tersoff potential, RS Zhang and JD He and BS Wang and JW Jiang, FRONTIERS OF PHYSICS, 16, 33505 (2021). (DOI: 10.1007/s11467-020-1044-7) (abstract)
Study of Nanoscale Wear of SiC/Al Nanocomposites Using Molecular Dynamics Simulations, ZH Yin and PZ Zhu and BZ Li, TRIBOLOGY LETTERS, 69, 38 (2021). (DOI: 10.1007/s11249-021-01414-0) (abstract)
Stress Relaxation of Comb Polymer Melts, S Wijesinghe and D Perahia and T Ge and KM Salerno and GS Grest, TRIBOLOGY LETTERS, 69, 59 (2021). (DOI: 10.1007/s11249-021-01432-y) (abstract)
Defect, temperature, and strain effects on lattice heat conductivity of egg-tray graphene, ZH Sun and J Zhang and HX Wang and GS Pan and TH Wang and L Xie and Q Peng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 045003 (2021). (DOI: 10.1088/1361-651X/abebcc) (abstract)
Thermal Resistance for Au-Water and Ag-Water Interfaces: Molecular Dynamics Simulations, MM Aksoy and M AlHosani and Y Bayazitoglu, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 42, 87 (2021). (DOI: 10.1007/s10765-021-02840-x) (abstract)
Effect of Compatibilizers on the Structure and Dynamics at Polymer Blend Interfaces, S Saha and D Xu and D Gersappe, TRIBOLOGY LETTERS, 69, 61 (2021). (DOI: 10.1007/s11249-021-01435-9) (abstract)
Microstructural characterization and tribological behavior analysis on triethanolamine functionalized reduced graphene oxide, CL Wang and JL Sun and P Wu and CL Ge and WX Meng, SURFACE TOPOGRAPHY-METROLOGY AND PROPERTIES, 9, 025023 (2021). (DOI: 10.1088/2051-672X/abfc60) (abstract)
Time-Dependent Electrical Contact Resistance at the Nanoscale, MR Vazirisereshk and SA Sumaiya and RM Chen and MZ Baykara and A Martini, TRIBOLOGY LETTERS, 69, 50 (2021). (DOI: 10.1007/s11249-021-01420-2) (abstract)
Molecular Dynamics Examination of Sliding History-Dependent Adhesion in Si-Si Nanocontacts: Connecting Friction, Wear, Bond Formation, and Interfacial Adhesion, JD Schall and ZB Milne and RW Carpick and JA Harrison, TRIBOLOGY LETTERS, 69, 52 (2021). (DOI: 10.1007/s11249-021-01431-z) (abstract)
Ultrastrong pure aluminum structure with gradient nanocrystals via selective pulsed laser melting: Computation framework and experiments, DD Branco and LS de Vasconcelos and LC An and KJ Zhao and GJ Cheng, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 151, 104391 (2021). (DOI: 10.1016/j.jmps.2021.104391) (abstract)
Rapid 3D nanoscale coherent imaging via physics-aware deep learning, HR Chan and YSG Nashed and S Kandel and SO Hruszkewycz and SKRS Sankaranarayanan and RJ Harder and MJ Cherukara, APPLIED PHYSICS REVIEWS, 8, 021407 (2021). (DOI: 10.1063/5.0031486) (abstract)
Lattice relaxation, mirror symmetry and magnetic field effects on ultraflat bands in twisted trilayer graphene, ZW Wu and Z Zhan and SJ Yuan, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 64, 267811 (2021). (DOI: 10.1007/s11433-020-1690-4) (abstract)
A multiscale volume of fluid method with self-consistent boundary conditions derived from molecular dynamics, HY Liu and J Zhang and P Capobianchi and MK Borg and YH Zhang and DS Wen, PHYSICS OF FLUIDS, 33, 062004 (2021). (DOI: 10.1063/5.0053347) (abstract)
Effects of dissimilar molecular interface and ion-concentration on wetting characteristics of nanodroplets, M Masuduzzaman and B Kim, MICROFLUIDICS AND NANOFLUIDICS, 25, 54 (2021). (DOI: 10.1007/s10404-021-02455-6) (abstract)
The MLIP package: moment tensor potentials with MPI and active learning, IS Novikov and K Gubaev and EV Podryabinkin and AV Shapeev, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2, 025002 (2021). (DOI: 10.1088/2632-2153/abc9fe) (abstract)
Event-Chain Monte Carlo: Foundations, Applications, and Prospects, W Krauth, FRONTIERS IN PHYSICS, 9, 663457 (2021). (DOI: 10.3389/fphy.2021.663457) (abstract)
Clogging phenomena in a system of asymmetric dumbbells, AVK Reddy and KA Reddy and I Zuriguel and H Katsuragi, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2021, 063201 (2021). (DOI: 10.1088/1742-5468/abffd3) (abstract)
Free Transverse Vibration of Nickel Coated Carbon Nanotubes, MG Gunay, INTERNATIONAL JOURNAL OF STRUCTURAL STABILITY AND DYNAMICS, 21, 2150085 (2021). (DOI: 10.1142/S0219455421500851) (abstract)
Direct correlation of oxygen adsorption on platinum-electrolyte interfaces with the activity in the oxygen reduction reaction, SY Wang and EB Zhu and Y Huang and H Heinz, SCIENCE ADVANCES, 7, eabb1435 (2021). (DOI: 10.1126/sciadv.abb1435) (abstract)
Ultrahigh specific strength in a magnesium alloy strengthened by spinodal decomposition, TZ Xin and YH Zhao and R Mahjoub and JX Jiang and A Yadav and K Nomoto and RM Niu and S Tang and F Ji and Z Quadir and D Miskovic and J Daniels and WQ Xu and XZ Liao and LQ Chen and K Hagihara and XY Li and S Ringer and M Ferry, SCIENCE ADVANCES, 7, eabf3039 (2021). (DOI: 10.1126/sciadv.abf3039) (abstract)
Live imaging of chromatin distribution reveals novel principles of nuclear architecture and chromatin compartmentalization, D Amiad-Pavlov and D Lorber and G Bajpai and A Reuveny and F Roncato and R Alon and S Safran and T Volk, SCIENCE ADVANCES, 7, eabf6251 (2021). (DOI: 10.1126/sciadv.abf6251) (abstract)
Droplet evaporation and phase transition modes in supercritical environment by molecular dynamic simulation, ZY Wang and L Zhou and GQ Shu and HQ Wei, PHYSICS OF FLUIDS, 33, 062001 (2021). (DOI: 10.1063/5.0053328) (abstract)
Influence of theta ' Phase Cutting on Precipitate Hardening of Al-Cu Alloy during Prolonged Plastic Deformation: Molecular Dynamics and Continuum Modeling, VS Krasnikov and AE Mayer and VV Pogorelko and MR Gazizov, APPLIED SCIENCES-BASEL, 11, 4906 (2021). (DOI: 10.3390/app11114906) (abstract)
Influence of Substitutional Defects in ZIF-8 Membranes on Reverse Osmosis Desalination: A Molecular Dynamics Study, TZX Hong and LM You and M Dahanayaka and AWK Law and K Zhou, MOLECULES, 26, 3392 (2021). (DOI: 10.3390/molecules26113392) (abstract)
Molecular Dynamics Study of the Nanoindentation Behavior of Cu64Zr36/Cu Amorphous/Crystalline Nanolaminate Composites, WP Wu and D Sopu and J Eckert, MATERIALS, 14, 2756 (2021). (DOI: 10.3390/ma14112756) (abstract)
Machine Learning Based Methodology to Predict Point Defect Energies in Multi-Principal Element Alloys, A Manzoor and G Arora and B Jerome and N Linton and B Norman and DS Aidhy, FRONTIERS IN MATERIALS, 8, 673574 (2021). (DOI: 10.3389/fmats.2021.673574) (abstract)
The Strength and Delamination of Graphene/Cu Composites with Different Cu Thicknesses, SM Kim and WR Park and OH Kwon, MATERIALS, 14, 2983 (2021). (DOI: 10.3390/ma14112983) (abstract)
PyXtal_FF: a python library for automated force field generation, H Yanxon and D Zagaceta and B Tang and DS Matteson and Q Zhu, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2, 027001 (2021). (DOI: 10.1088/2632-2153/abc940) (abstract)
An Atomistic View of the Lithiation/Delithiation Behavior of Carbon Nanotube-Confined Sulfur Cathode for Lithium-Sulfur Batteries, K Banlusan and N Sukolkit, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 168, 060531 (2021). (DOI: 10.1149/1945-7111/ac0999) (abstract)
Measuring transferability issues in machine-learning force fields: the example of gold-iron interactions with linearized potentials, M Benoit and J Amodeo and S Combettes and I Khaled and A Roux and J Lam, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2, 025003 (2021). (DOI: 10.1088/2632-2153/abc9fd) (abstract)
Exploring the most stable aptamer/target molecule complex by the stochastic tunnelling-basin hopping-discrete molecular dynamics method, CH Su and HL Chen and SP Ju and TD You and YS Lin and TF Tseng, SCIENTIFIC REPORTS, 11, 11406 (2021). (DOI: 10.1038/s41598-021-90907-y) (abstract)
Computational Study on Surface Bonding Based on Nanocone Arrays, XH Song and SL Wu and R Zhang, NANOMATERIALS, 11, 1369 (2021). (DOI: 10.3390/nano11061369) (abstract)
Percolated Network of Mixed Nanoparticles with Different Sizes in Polymer Nanocomposites: A Coarse-Grained Molecular Dynamics Simulation, XY Zhao and Y Nie and HX Li and HY Wu and YY Gao and LQ Zhang, MATERIALS, 14, 3301 (2021). (DOI: 10.3390/ma14123301) (abstract)
Multiscale Modeling of Epoxy-Based Nanocomposites Reinforced with Functionalized and Non-Functionalized Graphene Nanoplatelets, H Al Mahmud and MS Radue and S Chinkanjanarot and GM Odegard, POLYMERS, 13, 1958 (2021). (DOI: 10.3390/polym13121958) (abstract)
Traction-separation laws of graphene grain boundaries, MIR Shishir and A Tabarraei, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 14284-14295 (2021). (DOI: 10.1039/d1cp01569a) (abstract)
Twisting of a Pristine alpha-Fe Nanowire: From Wild Dislocation Avalanches to Mild Local Amorphization, Y Yang and XD Ding and J Sun and EKH Salje, NANOMATERIALS, 11, 1602 (2021). (DOI: 10.3390/nano11061602) (abstract)
Prediction on Mechanical Properties of Non-Equiatomic High-Entropy Alloy by Atomistic Simulation and Machine Learning, L Zhang and K Qian and BW Schuller and Y Shibuta, METALS, 11, 922 (2021). (DOI: 10.3390/met11060922) (abstract)
The Structure of Gd3+-Doped Li2O and K2O Containing Aluminosilicate Glasses from Molecular Dynamics Simulations, M Zekri and A Herrmann and A Erlebach and K Damak and C Russel and M Sierka and R Maalej, MATERIALS, 14, 3265 (2021). (DOI: 10.3390/ma14123265) (abstract)
Extracting Local Symmetry of Mono-Atomic Systems from Extended X-ray Absorption Fine Structure Using Deep Neural Networks, F Iesari and H Setoyama and T Okajima, SYMMETRY-BASEL, 13, 1070 (2021). (DOI: 10.3390/sym13061070) (abstract)
Modelling and Simulation of the Drug Release from a Solid Dosage Form in the Human Ascending Colon: The Influence of Different Motility Patterns and Fluid Viscosities, M Schutt and K Stamatopoulos and HK Batchelor and MJH Simmons and A Alexiadis, PHARMACEUTICS, 13, 859 (2021). (DOI: 10.3390/pharmaceutics13060859) (abstract)
Surface Heterostructure of Aluminum with Carbon Nanotubes Obtained by Laser-Oriented Deposition, N Kamanina and K Borodianskiy and D Kvashnin, COATINGS, 11, 674 (2021). (DOI: 10.3390/coatings11060674) (abstract)
Predicted Operando Polymerization at Lithium Anode via Boron Insertion, Y Liu and PP Yu and QT Sun and Y Wu and M Xie and H Yang and T Cheng and WA Goddard, ACS ENERGY LETTERS, 6, 2320-2327 (2021). (DOI: 10.1021/acsenergylett.1c00907) (abstract)
High-strength nanocrystalline intermetallics with room temperature deformability enabled by nanometer thick grain boundaries, RZ Su and D Neffati and J Cho and ZX Shang and YF Zhang and J Ding and Q Li and SC Xue and HY Wang and Y Kulkarni and XH Zhang, SCIENCE ADVANCES, 7, eabc8288 (2021). (DOI: 10.1126/sciadv.abc8288) (abstract)
Observation of second sound in a rapidly varying temperature field in Ge, A Beardo and M Lopez-Suarez and LA Perez and L Sendra and MI Alonso and C Melis and J Bafaluy and J Camacho and L Colombo and R Rurali and FX Alvarez and JS Reparaz, SCIENCE ADVANCES, 7, eabg4677 (2021). (DOI: 10.1126/sciadv.abg4677) (abstract)
Nuclear dynamics of singlet exciton fission in pentacene single crystals, H Seiler and M Krynski and D Zahn and S Hammer and YW Windsor and T Vasileiadis and J Pflaum and R Ernstorfer and M Rossi and H Schwoerer, SCIENCE ADVANCES, 7, eabg0869 (2021). (DOI: 10.1126/sciadv.abg0869) (abstract)
Thermal conductivity of amorphous polymers and its dependence on molecular weight, A Kiessling and DN Simavilla and GG Vogiatzis and DC Venerus, POLYMER, 228, 123881 (2021). (DOI: 10.1016/j.polymer.2021.123881) (abstract)
Evaluation of Force Fields for Molecular Dynamics Simulations of Platinum in Bulk and Nanoparticle Forms, IMP Espinosa and TDB Jacobs and A Martini, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 4486-4498 (2021). (DOI: 10.1021/acs.jctc.1c00434) (abstract)
Slippery-sticky transition of interfacial fluid slip, TF Viscondi and A Grigolo and IL Caldas and JR Meneghini, PHYSICS OF FLUIDS, 33, 062012 (2021). (DOI: 10.1063/5.0054631) (abstract)
Coalescence and splashing threshold for head-on collisions of liquid metal nanodroplets, PL Barclay and DZ Zhang, PHYSICS OF FLUIDS, 33, 062014 (2021). (DOI: 10.1063/5.0052819) (abstract)
Dynamics and stress relaxation of bidisperse polymer melts with unentangled and moderately entangled chains, O Adeyemi and SP Zhu and L Xi, PHYSICS OF FLUIDS, 33, 063105 (2021). (DOI: 10.1063/5.0053790) (abstract)
Investigation of surface wettability and their influencing mechanisms under vibration field: A molecular dynamics simulation study, PY Wang and XK Sun and HQ Lv and S Ma and ZQ Wang, COMPUTATIONAL MATERIALS SCIENCE, 197, 110615 (2021). (DOI: 10.1016/j.commatsci.2021.110615) (abstract)
Role of wire diameter size in the high voltage pulse wire explosion: Insights from molecular dynamics simulations, YX Pu and FW Lv and XF Sun and TP Zhang and H Qi and H Geng and CC Wu and XW Cheng, AIP ADVANCES, 11, 065109 (2021). (DOI: 10.1063/5.0052518) (abstract)
How mass disorder affects heat conduction in ternary amorphous alloys, T Ichikawa and E Minamitani and Y Shigesato and M Kashiwagi and T Shiga, AIP ADVANCES, 11, 065026 (2021). (DOI: 10.1063/5.0051285) (abstract)
Post-yielding dislocation retraction of nano-lamellar TiAl single crystals, HG Xiang and WL Guo, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 64, 264611 (2021). (DOI: 10.1007/s11433-021-1697-2) (abstract)
A comprehensive assessment of empirical potentials for carbon materials, C Qian and B McLean and D Hedman and F Ding, APL MATERIALS, 9, 061102 (2021). (DOI: 10.1063/5.0052870) (abstract)
Tension-compression asymmetry in amorphous silicon, YC Wang and J Ding and Z Fan and L Tian and M Li and HH Lu and YQ Zhang and E Ma and J Li and ZW Shan, NATURE MATERIALS, 20, 1371-+ (2021). (DOI: 10.1038/s41563-021-01017-z) (abstract)
Creep behavior of polymer nanocomposites: Insights from molecular dynamics simulation, ZC Chang and YF Wang and ZY Zhang and K Gao and GY Hou and JX Shen and LQ Zhang and J Liu, POLYMER, 228, 123895 (2021). (DOI: 10.1016/j.polymer.2021.123895) (abstract)
Cooperative DNA looping by PRC2 complexes, XC Lin and R Leicher and SX Liu and B Zhang, NUCLEIC ACIDS RESEARCH, 49, 6238-6248 (2021). (DOI: 10.1093/nar/gkab441) (abstract)
Damage evolution in single crystal iron at high strain rate:A molecular dynamics study, S Rawat, PRAMANA-JOURNAL OF PHYSICS, 95, 93 (2021). (DOI: 10.1007/s12043-021-02130-z) (abstract)
Electronic structure, optical properties, morphology and charge transport in naphthalenediimide (NDI)-based n-type copolymer with altered pi-conjugation: A theoretical perspective, S Ghosh and N Rolland and I Zozoulenko, APPLIED PHYSICS LETTERS, 118, 223302 (2021). (DOI: 10.1063/5.0051166) (abstract)
Effects of temperature and FCC phase size on the deformation mechanism of pure titanium nanopillars: A molecular dynamics simulation, D Yang and JQ Ren and Q Wang and XF Lu and QF Lei and HT Xue and FL Tang and YT Ding, MODERN PHYSICS LETTERS B, 35, 2150253 (2021). (DOI: 10.1142/S0217984921502535) (abstract)
Atomistic study of the structure and deformation behavior of symmetric tilt grain boundaries in alpha-zirconium, E Torres, COMPUTATIONAL MATERIALS SCIENCE, 197, 110600 (2021). (DOI: 10.1016/j.commatsci.2021.110600) (abstract)
Multiscale analysis on free vibration of functionally graded graphene reinforced PMMA composite plates, JF Wang and SQ Shi and JP Yang and W Zhang, APPLIED MATHEMATICAL MODELLING, 98, 38-58 (2021). (DOI: 10.1016/j.apm.2021.04.023) (abstract)
Molecular dynamics study on membrane fouling by oppositely charged proteins, YQ Ma and AL Zydney and R Wang and JW Chew, AICHE JOURNAL, 67, e17335 (2021). (DOI: 10.1002/aic.17335) (abstract)
Electrocatalytic generation and tuning of ultra-stable and ultra-dense nanometre bubbles: an in situ molecular dynamics study, WJ Xi and H Feng and D Liu and LF Chen and Y Zhang and Q Li, NANOSCALE, 13, 11242-11249 (2021). (DOI: 10.1039/d1nr01588e) (abstract)
Ab-initio simulation studies of chromium solvation in molten fluoride salts, N Winner and H Williams and RO Scarlat and M Asta, JOURNAL OF MOLECULAR LIQUIDS, 335, 116351 (2021). (DOI: 10.1016/j.molliq.2021.116351) (abstract)
Impact of deposition conditions on nanostructured anisotropic silica thin films in multilayer interference coatings, L Grineviciute and H Badorreck and L Jensen and D Ristau and M Jupe and A Selskis and T Tolenis, APPLIED SURFACE SCIENCE, 562, 150167 (2021). (DOI: 10.1016/j.apsusc.2021.150167) (abstract)
Sc, Ge co-doping NASICON boosts solid-state sodium ion batteries' performance, LB Ran and A Baktash and M Li and Y Yin and B Demir and TG Lin and M Li and M Rana and I Gentle and LZ Wang and DJ Searles and R Knibbe, ENERGY STORAGE MATERIALS, 40, 282-291 (2021). (DOI: 10.1016/j.ensm.2021.05.017) (abstract)
Working Mechanisms and Design Principles of Comb-like Polycarboxylate Ether Superplasticizers in Cement Hydration: Quantitative Insights for a Series of Well-Defined Copolymers, A Javadi and T Jamil and E Abouzari- Lotf and MD Soucek and H Heinz, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 9, 8354-8371 (2021). (DOI: 10.1021/acssuschemeng.0c08566) (abstract)
A study of crystallography of alpha precipitates in a Ti-8 wt% Fe alloy, YS Zhang and JY Zhang and WZ Zhang, MATERIALS CHARACTERIZATION, 178, 111193 (2021). (DOI: 10.1016/j.matchar.2021.111193) (abstract)
Nano-Scale Complexions Facilitate Li Dendrite-Free Operation in LATP Solid-State Electrolyte, S Stegmaier and R Schierholz and I Povstugar and J Barthel and SP Rittmeyer and SC Yu and S Wengert and S Rostami and H Kungl and K Reuter and RA Eichel and C Scheurer, ADVANCED ENERGY MATERIALS, 11, 2100707 (2021). (DOI: 10.1002/aenm.202100707) (abstract)
First law of thermodynamics on the boundary for flow through a carbon nanotube, KE Karim and B Kim, PHYSICAL REVIEW E, 103, 053115 (2021). (DOI: 10.1103/PhysRevE.103.053115) (abstract)
Thermal conductivity and interfacial thermal resistance behavior for the polyaniline-boron carbide heterostructure, A Mayelifartash and MA Abdol and S Sadeghzadeh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 13310-13322 (2021). (DOI: 10.1039/d1cp00562f) (abstract)
Comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt, Z Wang and SH Huang and Y Yu and GH Wen and P Tang and ZB Hou, CHEMICAL ENGINEERING SCIENCE, 243, 116773 (2021). (DOI: 10.1016/j.ces.2021.116773) (abstract)
Fracture behavior of SiGe nanosheets: Mechanics of monocrystalline vs. polycrystalline structure, MZ Dehaghani and ME Safa and F Yousefi and A Salmankhani and Z Karami and A Dadrasi and AH Mashhadzadeh and FJ Stadler and MR Saeb, ENGINEERING FRACTURE MECHANICS, 251, 107782 (2021). (DOI: 10.1016/j.engfracmech.2021.107782) (abstract)
A crystal plasticity model with an atomistically informed description of grain boundary sliding for improved predictions of deformation fields, A Venkataraman and MD Sangid, COMPUTATIONAL MATERIALS SCIENCE, 197, 110589 (2021). (DOI: 10.1016/j.commatsci.2021.110589) (abstract)
Dynamics of pull and release of graphene nanoribbons, A Singh and RC Batra, COMPUTATIONAL MATERIALS SCIENCE, 197, 110568 (2021). (DOI: 10.1016/j.commatsci.2021.110568) (abstract)
Interfacial Properties of ZnO Nanowire-Enhanced Carbon Fiber Composites: A Molecular Dynamics Simulation Study, P Marashizadeh and M Abshirini and M Saha and LL Huang and YT Liu, LANGMUIR, 37, 7138-7146 (2021). (DOI: 10.1021/acs.langmuir.1c00711) (abstract)
Nanoporous MoS2 Membrane for Water Desalination: A Molecular Dynamics Study, PO Oviroh and TC Jen and JW Ren and LM Mohlala and R Warmbier and S Karimzadeh, LANGMUIR, 37, 7127-7137 (2021). (DOI: 10.1021/acs.langmuir.1c00708) (abstract)
Understanding simple liquids through statistical and deep learning approaches, A Moradzadeh and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 154, 204503 (2021). (DOI: 10.1063/5.0046226) (abstract)
Advanced Data Encryption using 2D Materials, C Wen and XH Li and T Zanotti and FM Puglisi and YY Shi and F Saiz and A Antidormi and S Roche and WW Zheng and XH Liang and JX Hu and S Duhm and JB Roldan and TR Wu and V Chen and E Pop and B Garrido and KC Zhu and F Hui and MR Lanza, ADVANCED MATERIALS, 33, 2100185 (2021). (DOI: 10.1002/adma.202100185) (abstract)
Parity-Dependent Moire Superlattices in Graphene/h-BN Heterostructures: A Route to Mechanomutable Metamaterials, WG Ouyang and O Hod and M Urbakh, PHYSICAL REVIEW LETTERS, 126, 216101 (2021). (DOI: 10.1103/PhysRevLett.126.216101) (abstract)
Data-driven coarse-grained modeling of non-equilibrium systems, S Wang and Z Ma and WX Pan, SOFT MATTER, 17, 6404-6412 (2021). (DOI: 10.1039/d1sm00413a) (abstract)
Computational Study of Structural and Energetic Properties of Ammonium Perchlorate at Interfaces, IC Yeh and JW Andzelm, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 12297-12304 (2021). (DOI: 10.1021/acs.jpcc.1c01551) (abstract)
Molecular investigation on the adhesion and deformation behaviors of asphalt binder under nanoindentation, Z Du and XY Zhu and Y Yuan, CONSTRUCTION AND BUILDING MATERIALS, 295, 123683 (2021). (DOI: 10.1016/j.conbuildmat.2021.123683) (abstract)
Thermodynamics and Rheology of Imidazolium-Based Ionic Liquid-Oil Mixtures: A Molecular Simulation Study, D Lazarenko and F Khabaz, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 5897-5908 (2021). (DOI: 10.1021/acs.jpcb.1c01263) (abstract)
Molecular dynamics study on coupled ion transport in aluminum-doped cement-based materials, YM Tu and RJ Wen and Q Yu and J Cao and YH Ji and G Sas and L Elfgren, CONSTRUCTION AND BUILDING MATERIALS, 295, 123645 (2021). (DOI: 10.1016/j.conbuildmat.2021.123645) (abstract)
Atomic simulation of interaction mechanism between dislocation and graphene in graphene/aluminum composites, RQ Han and HY Song and MR An, COMPUTATIONAL MATERIALS SCIENCE, 197, 110604 (2021). (DOI: 10.1016/j.commatsci.2021.110604) (abstract)
Large helium-vacancy clusters coalescence during helium bubble evolution under cascade in iron with edge dislocation: A MD simulation, LL Li and L Peng and JY Shi and W Jiang, COMPUTATIONAL MATERIALS SCIENCE, 197, 110601 (2021). (DOI: 10.1016/j.commatsci.2021.110601) (abstract)
Model reduction techniques for the computation of extended Markov parameterizations for generalized Langevin equations, N Bockius and J Shea and G Jung and F Schmid and M Hanke, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 214003 (2021). (DOI: 10.1088/1361-648X/abe6df) (abstract)
Machine learning for metallurgy III: A neural network potential for Al- Mg-Si, ACP Jain and D Marchand and A Glensk and M Ceriotti and WA Curtin, PHYSICAL REVIEW MATERIALS, 5, 053805 (2021). (DOI: 10.1103/PhysRevMaterials.5.053805) (abstract)
Interfacial piezoelectric polarization locking in printable Ti3C2Tx MXene-fluoropolymer composites, NA Shepelin and PC Sherrell and EN Skountzos and E Goudeli and JZ Zhang and VC Lussini and B Imtiaz and KAS Usman and GW Dicinoski and JG Shapter and JM Razal and AV Ellis, NATURE COMMUNICATIONS, 12, 3171 (2021). (DOI: 10.1038/s41467-021-23341-3) (abstract)
Flow of long chain hydrocarbons through carbon nanotubes (CNTs), P Asai and P Panja and R Velasco and M Deo, SCIENTIFIC REPORTS, 11, 11015 (2021). (DOI: 10.1038/s41598-021-90213-7) (abstract)
Deep insight into the lithium transportation mechanism and lithium deintercalation study on epsilon-LiVOPO4 cathode material by atomistic simulation and first-principles method, YT Xie and QY Wang and KS Dai and M Shui and J Shu, JOURNAL OF POWER SOURCES, 503, 230061 (2021). (DOI: 10.1016/j.jpowsour.2021.230061) (abstract)
Strengthening in Metal/Graphene Composites: Capturing the Transition from Interface to Precipitate Hardening, F Shuang and ZH Dai and KE Aifantis, ACS APPLIED MATERIALS & INTERFACES, 13, 26610-26620 (2021). (DOI: 10.1021/acsami.1c05129) (abstract)
Calculation of 1D and 2D densities in VMD: A flexible and easy-to-use code, YX Wang and A Kiziltas and P Blanchard and TR Walsh, COMPUTER PHYSICS COMMUNICATIONS, 266, 108032 (2021). (DOI: 10.1016/j.cpc.2021.108032) (abstract)
Asphaltenes at the water-oil interface using DPD/COSMO-SAC, FC De Oliveira and JM Maia and FW Tavares, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 625, 126828 (2021). (DOI: 10.1016/j.colsurfa.2021.126828) (abstract)
Deformation twinning versus slip in Ni-based alloys, containing Pt2Mo- structured, Ni2Cr-typed precipitates, HT Vo and K Dang and F Teng and M Schneider and BP Eftink and SA Maloy and JD Tucker and L Capolungo and P Hosemann, MATERIALS & DESIGN, 207, 109820 (2021). (DOI: 10.1016/j.matdes.2021.109820) (abstract)
Anisotropic Growth of Silver Dendrites Regulated by Preferential Adsorption of Nitrate Ions on Crystal Facets, HY Huang and XY Dou and YS Han, CRYSTAL RESEARCH AND TECHNOLOGY, 56, 2100014 (2021). (DOI: 10.1002/crat.202100014) (abstract)
Intrusion into Granular Media Beyond the Quasistatic Regime, LK Roth and ED Han and HM Jaeger, PHYSICAL REVIEW LETTERS, 126, 218001 (2021). (DOI: 10.1103/PhysRevLett.126.218001) (abstract)
Lees-Edwards boundary conditions for the multi-sphere discrete element method, N Berry and YH Zhang and S Haeri, POWDER TECHNOLOGY, 389, 292-308 (2021). (DOI: 10.1016/j.powtec.2021.05.025) (abstract)
Structure and dynamics of ions in dipolar solvents: a coarse-grained simulation study, JC Liang and H Wei and KF Yu and CJ Lin and HF Li and MM Ding and XZ Duan, SOFT MATTER, 17, 6305-6314 (2021). (DOI: 10.1039/d1sm00583a) (abstract)
Rapid fabrication of complex nanostructures using room-temperature ultrasonic nanoimprinting, JY Ge and B Ding and S Hou and ML Luo and OG Nam and HW Duan and HJ Gao and YECO Lam and H Li, NATURE COMMUNICATIONS, 12, 3146 (2021). (DOI: 10.1038/s41467-021-23427-y) (abstract)
Effect of increasing the cation chain length on thermodynamic and transport properties of ionic liquids using molecular dynamics, EG Blanco-Diaz and G Gonzalez-Alatorre and FJ Lona-Ramirez and EO Castrejon-Gonzalez, JOURNAL OF MOLECULAR LIQUIDS, 334, 116430 (2021). (DOI: 10.1016/j.molliq.2021.116430) (abstract)
Significance Of Nuclear Quantum Effects In Hydrogen Bonded Molecular Chains, A Cahlik and J Hellerstedt and JI Mendieta-Moreno and M Svec and VM Santhini and S Pascal and D Soler-Polo and SI Erlingsson and K Vyborny and P Mutombo and O Marsalek and O Siri and P Jelinek, ACS NANO, 15, 10357-10365 (2021). (DOI: 10.1021/acsnano.1c02572) (abstract)
Concentration-temperature superposition principle for grain boundary migration in Ni(Cu) bicrystals, J Li and XH Yang and P Wang and QL An, MATERIALS TODAY COMMUNICATIONS, 27, 102464 (2021). (DOI: 10.1016/j.mtcomm.2021.102464) (abstract)
Atomistic investigation on the mechanical properties of 3D nanoporous metallic glasses under uniaxial tension and compression, YH Zhang and YH Xian and JJ Li and SH Ding and S Liu and R Xia, MATERIALS TODAY COMMUNICATIONS, 27, 102460 (2021). (DOI: 10.1016/j.mtcomm.2021.102460) (abstract)
Importance of the catalytic effect of the substrate in the functionality of lubricant additives: the case of molybdenum dithiocarbamates, S Peeters and C Charrin and I Duron and S Loehle and B Thiebaut and MC Righi, MATERIALS TODAY CHEMISTRY, 21, 100487 (2021). (DOI: 10.1016/j.mtchem.2021.100487) (abstract)
Electronic transport through odd-even methylenic spacers connected to an aromatic ring, ACL Moreira and V Lenzi and LS Marques, COMPUTATIONAL MATERIALS SCIENCE, 197, 110596 (2021). (DOI: 10.1016/j.commatsci.2021.110596) (abstract)
Molecular dynamics simulations on the dislocation interactions in magnesium, ZK Li and XB Tian and J Tang and QY Wang and WT Jiang and HD Fan, COMPUTATIONAL MATERIALS SCIENCE, 197, 110597 (2021). (DOI: 10.1016/j.commatsci.2021.110597) (abstract)
Improved coarse-grained model for studying sequence dependent phase separation of disordered proteins, RM Regy and J Thompson and YC Kim and J Mittal, PROTEIN SCIENCE, 30, 1371-1379 (2021). (DOI: 10.1002/pro.4094) (abstract)
Annealing-Induced Changes in the Atomic Structure of Amorphous Silica, Germania, and Tantala Using Accelerated Molecular Dynamics, K Prasai and R Bassiri and HP Cheng and MM Fejer, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 258, 2000519 (2021). (DOI: 10.1002/pssb.202000519) (abstract)
Ripplocations in layered materials: Sublinear scaling and basal climb, JG McHugh and P Mouratidis and K Jolley, PHYSICAL REVIEW B, 103, 195436 (2021). (DOI: 10.1103/PhysRevB.103.195436) (abstract)
Physics-informed machine learning, GE Karniadakis and IG Kevrekidis and L Lu and P Perdikaris and SF Wang and L Yang, NATURE REVIEWS PHYSICS, 3, 422-440 (2021). (DOI: 10.1038/s42254-021-00314-5) (abstract)
Microstructural characteristics and mechanical behavior of SiC(CNT)/Al multiphase interfacial micro-zones via molecular dynamics simulations, CH Qiu and YS Su and JY Yang and XS Wang and BY Chen and QB Ouyang and D Zhang, COMPOSITES PART B-ENGINEERING, 220, 108996 (2021). (DOI: 10.1016/j.compositesb.2021.108996) (abstract)
Atomic stick-slip behaviors and anisotropic deformations on a rough surface during GaN wafer polishing: A simulation study, VT Nguyen and TH Fang, THIN SOLID FILMS, 731, 138744 (2021). (DOI: 10.1016/j.tsf.2021.138744) (abstract)
Direct numerical analyses of nanoscale thermal transport near MgO edge dislocations, W Sekimoto and S Fujii and M Yoshiya, SCRIPTA MATERIALIA, 202, 113991 (2021). (DOI: 10.1016/j.scriptamat.2021.113991) (abstract)
Predicted structures of calcium aluminosilicate glass as a model for stone wool fiber: effects of composition and interatomic potential, M Turchi and S Perera and S Ramsheh and AJ Popel and DV Okhrimenko and SLS Stipp and M Solvang and MP Andersson and TR Walsh, JOURNAL OF NON- CRYSTALLINE SOLIDS, 567, 120924 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120924) (abstract)
Roughening for Strengthening and Toughening in Monolayer Carbon Based Composites, WH Xie and YJ Wei, NANO LETTERS, 21, 4823-4829 (2021). (DOI: 10.1021/acs.nanolett.1c01462) (abstract)
The impacting mechanism of surface properties on flow and heat transfer features in nanochannel, ST Yao and JS Wang and XL Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 176, 121441 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121441) (abstract)
Manipulating thermal conductivity of silicon nanowires through surrounded fins and Ge dopant, Q Liang and YL He and TC Hung, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 176, 121425 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121425) (abstract)
Molecular dynamics simulation for mechanism revelation of the safety and nutrition of lipids and derivatives in food: State of the art, BB Nian and YJ Xu and YF Liu, FOOD RESEARCH INTERNATIONAL, 145, 110399 (2021). (DOI: 10.1016/j.foodres.2021.110399) (abstract)
Optimized interatomic potential for atomistic simulation of Zr-Nb alloy, S Starikov and D Smirnova, COMPUTATIONAL MATERIALS SCIENCE, 197, 110581 (2021). (DOI: 10.1016/j.commatsci.2021.110581) (abstract)
Molecular dynamics study of convective heat transfer in ordered rough nanochannels, Z Song and Z Cui and Q Cao and Y Liu and JH Li, JOURNAL OF MOLECULAR LIQUIDS, 337, 116052 (2021). (DOI: 10.1016/j.molliq.2021.116052) (abstract)
Increasing high-temperature fatigue resistance of polysynthetic twinned TiAl single crystal by plastic strain delocalization, Y Chen and YD Cao and ZX Qi and G Chen, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 93, 53-59 (2021). (DOI: 10.1016/j.jmst.2021.03.050) (abstract)
Capture efficiency and bias from the defect dynamics near grain boundaries in BCC Fe using mesoscale simulations, J Chai and S Jin and Z Yu and HX Xu and GH Lu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 93, 169-177 (2021). (DOI: 10.1016/j.jmst.2021.02.046) (abstract)
Graphene oxide membranes for lactose-free milk, A Morelos-Gomez and S Terashima and A Yamanaka and R Cruz-Silva and J Ortiz-Medina and R Sanchez-Salas and JL Fajardo-Diaz and E Munoz-Sandoval and F Lopez-Urias and K Takeuchi and S Tejima and M Terrones and M Endo, CARBON, 181, 118-129 (2021). (DOI: 10.1016/j.carbon.2021.05.005) (abstract)
Atomistic modelling of thermal-cycling rejuvenation in metallic glasses, BS Shang and WH Wang and AL Greer and PF Guan, ACTA MATERIALIA, 213, 116952 (2021). (DOI: 10.1016/j.actamat.2021.116952) (abstract)
Molecular dynamics study on the shear strain induced martensite-like transformation between rutile and alpha-PbO2 phase of titanium dioxide, Y Liu and WX Wang and ZY Jiang and ZY Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 878, 160452 (2021). (DOI: 10.1016/j.jallcom.2021.160452) (abstract)
Thermal boundary resistance at graphene-pentacene interface explored by a data-intensive approach, XY Wang and HZ Fan and D Han and Y Hong and JC Zhang, NANOTECHNOLOGY, 32, 215404 (2021). (DOI: 10.1088/1361-6528/abe749) (abstract)
Graphene-carbon nitride interface-geometry effects on thermal rectification: a molecular dynamics simulation, O Farzadian and C Spitas and KV Kostas, NANOTECHNOLOGY, 32, 215403 (2021). (DOI: 10.1088/1361-6528/abe786) (abstract)
Crystal growth in deeply undercooled Ni50Al50: Signature of the ordering sequence at the interface, QJ Yang and HS Liu and HL Peng, JOURNAL OF CHEMICAL PHYSICS, 154, 194503 (2021). (DOI: 10.1063/5.0049373) (abstract)
Role of water model on ion dissociation at ambient conditions, A Wills and M Fernandez-Serra, JOURNAL OF CHEMICAL PHYSICS, 154, 194502 (2021). (DOI: 10.1063/5.0046188) (abstract)
Effect of ionic liquids in carbon nanotube bundles on CO2, H2S, and N-2 separation from CH4: A computational study, B Barzegar and F Feyzi, JOURNAL OF CHEMICAL PHYSICS, 154, 194504 (2021). (DOI: 10.1063/5.0050230) (abstract)
Temperature dependent size effects on crystal growth of nanorods revealed by molecular dynamics simulations, RS Wang and FF Wang and GJ Yang and MX Wang and LT Kong and JF Li, JOURNAL OF APPLIED PHYSICS, 129, 194302 (2021). (DOI: 10.1063/5.0048957) (abstract)
The effect of Cu and Mn elements on the mechanical properties of single-crystal CoCrFeNi-based high-entropy alloy under nanoindentation, YM Qi and TW He and ML Feng, JOURNAL OF APPLIED PHYSICS, 129, 195104 (2021). (DOI: 10.1063/5.0043034) (abstract)
Effect of local structure and stoichiometry on the dynamic behavior of bi-metal interfaces, J Chen and SJ Fensin, JOURNAL OF APPLIED PHYSICS, 129, 195101 (2021). (DOI: 10.1063/5.0049916) (abstract)
Modeling LiF and FLiBe Molten Salts with Robust Neural Network Interatomic Potential, ST Lam and QJ Li and R Ballinger and C Forsberg and J Li, ACS APPLIED MATERIALS & INTERFACES, 13, 24582-24592 (2021). (DOI: 10.1021/acsami.1c00604) (abstract)
Nonequilibrium thermomechanics of Gaussian phase packet crystals: Application to the quasistatic quasicontinuum method, P Gupta and M Ortiz and DM Kochmann, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 153, 104495 (2021). (DOI: 10.1016/j.jmps.2021.104495) (abstract)
Molecular Dynamic Investigation of the Structural and Mechanical Properties of Off-Stoichiometric Epoxy Resins, CW Jang and JH Kang and FL Palmieri and TB Hudson and CJ Brandenburg and JW Lawson, ACS APPLIED POLYMER MATERIALS, 3, 2950-2959 (2021). (DOI: 10.1021/acsapm.1c00087) (abstract)
Nanoporosity evolution during dealloying: Interplay between chemical dissolution, material defects, coarsening and local structural rearrangements over long timescales, AS Sandupatla and A Chatterjee, ACTA MATERIALIA, 213, 116974 (2021). (DOI: 10.1016/j.actamat.2021.116974) (abstract)
Evolution of residual stress and its impact on Ni-based superalloy, BB Xie and L Li and QH Fang and J Li and B Liu and ZW Huang and LM Tan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 202, 106494 (2021). (DOI: 10.1016/j.ijmecsci.2021.106494) (abstract)
Interactions of SARS-CoV-2 with inanimate surfaces in built and transportation environments, H Ghasemi and H Yazdani and EH Fini and Y Mansourpanah, SUSTAINABLE CITIES AND SOCIETY, 72, 103031 (2021). (DOI: 10.1016/j.scs.2021.103031) (abstract)
Role of twin boundary position on the yield strength of Cu nanopillars, G Sainath and P Rohith and A Nagesha, COMPUTATIONAL MATERIALS SCIENCE, 197, 110564 (2021). (DOI: 10.1016/j.commatsci.2021.110564) (abstract)
A molecular dynamics study on the binding of gemcitabine to human serum albumin, B Kharazian and AA Ahmad and A Mabudi, JOURNAL OF MOLECULAR LIQUIDS, 337, 116496 (2021). (DOI: 10.1016/j.molliq.2021.116496) (abstract)
Predicting Hugoniot equation of state in erythritol with ab initio and reactive molecular dynamics, J Hu and Z Wilde and P Peralta and C Muhich and J Oswald, JOURNAL OF APPLIED PHYSICS, 129, 195106 (2021). (DOI: 10.1063/5.0050716) (abstract)
Sticky Rouse Time Features the Self-Adhesion of Supramolecular Polymer Networks, ZQ Shen and HL Ye and QM Wang and M Kroger and Y Li, MACROMOLECULES, 54, 5053-5064 (2021). (DOI: 10.1021/acs.macromol.1c00335) (abstract)
High Pressure in Boron Nitride Nanotubes for Kirigami Nanoribbon Elaboration, SD Silva-Santos and A Impellizzeri and AL Aguiar and C Journet and C Dalverny and B Toury and JM De Sousa and CP Ewels and A San-Miguel, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 11440-11453 (2021). (DOI: 10.1021/acs.jpcc.1c01374) (abstract)
Ignition and Combustion of Hydrocarbon Fuels Enhanced by Aluminum Nanoparticle Additives: Insights from Reactive Molecular Dynamics Simulations, B Wu and FC Wu and P Wang and AM He and HA Wu, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 11359-11368 (2021). (DOI: 10.1021/acs.jpcc.1c01435) (abstract)
Nanofilm boiling and evaporation of working fluids R32/R1234ze(E) on metal walls: Insights from molecular dynamics simulations, C Zhang and KJ Deng and DW Yuan and WX Liu and X Yan, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 35, 2150165 (2021). (DOI: 10.1142/S0217979221501654) (abstract)
Comparing equilibration schemes of high-molecular-weight polymer melts with topological indicators, L Tubiana and H Kobayashi and R Potestio and B Dunweg and K Kremer and P Virnau and K Daoulas, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 204003 (2021). (DOI: 10.1088/1361-648X/abf20c) (abstract)
Atomic-scale simulation of nanojoining of Cu-Ag core-shell nanowires, RR Fang and LJ Guo and W Wang and CF Hou and H Li, PHYSICS LETTERS A, 405, 127425 (2021). (DOI: 10.1016/j.physleta.2021.127425) (abstract)
Protonation of Cytosine-Rich Telomeric DNA Fragments by Carboxylated Carbon Nanotubes: Insights from Computational Studies, P Wojton and P Wolski and K Wolinski and T Panczyk, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 5526-5536 (2021). (DOI: 10.1021/acs.jpcb.1c01393) (abstract)
Nanoindentation of single-crystal and polycrystalline yttria-stabilized zirconia: A comparative study by experiments and molecular dynamics simulations, JL Zhou and ZJ Jiao and J Zhang and Z Zhong, JOURNAL OF ALLOYS AND COMPOUNDS, 878, 160336 (2021). (DOI: 10.1016/j.jallcom.2021.160336) (abstract)
Coping with the stochasticity of collision cascades in Molecular Dynamics simulations, T Jarrin and A Jay and N Richard and A Hemeryck, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 500, 1-9 (2021). (DOI: 10.1016/j.nimb.2021.02.015) (abstract)
Molecular dynamics simulations of thermodynamics and shape memory effect in CNT-epoxy nanocomposites, W Jian and XD Wang and HB Lu and D Lau, COMPOSITES SCIENCE AND TECHNOLOGY, 211, 108849 (2021). (DOI: 10.1016/j.compscitech.2021.108849) (abstract)
Enhancement of ion diffusion by targeted phonon excitation, K Gordiz and S Muy and WG Zeier and Y Shao-Horn and A Henry, CELL REPORTS PHYSICAL SCIENCE, 2, 100431 (2021). (DOI: 10.1016/j.xcrp.2021.100431) (abstract)
Molecular dynamics simulation of shock-induced structural change and permanent densification of silica glass: The effect of initial density, YF Xie and F Feng and YJ Li and ZQ Hu and JL Shao and Y Mei, MECHANICS OF MATERIALS, 159, 103913 (2021). (DOI: 10.1016/j.mechmat.2021.103913) (abstract)
Chain and Solvent Dynamics in Polymer Membrane Films Supported on a Polymeric Substrate, R Islam and S Mani and R Khare, ACS APPLIED POLYMER MATERIALS, 3, 3164-3174 (2021). (DOI: 10.1021/acsapm.1c00360) (abstract)
Time-temperature superposition for cavitation resistance of metals with nonequilibrium vacancy concentrations, S Adibi and JW Wilkerson, EXTREME MECHANICS LETTERS, 47, 101350 (2021). (DOI: 10.1016/j.eml.2021.101350) (abstract)
Molecular-level understanding of gibbsite particle aggregation in water, TA Ho and LJ Criscenti, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 600, 310-317 (2021). (DOI: 10.1016/j.jcis.2021.05.016) (abstract)
Twin-boundary assisted crack tip plasticity and toughening in lamellar gamma-TiAl, A Neogi and R Janisch, ACTA MATERIALIA, 213, 116924 (2021). (DOI: 10.1016/j.actamat.2021.116924) (abstract)
Temperature-responsive morphology formation of a PS-b-PI copolymer: a dissipative particle dynamics simulation study, N Chiangraeng and U Keyen and N Yoshida and P Nimmanpipug, SOFT MATTER, 17, 6248-6258 (2021). (DOI: 10.1039/d1sm00152c) (abstract)
A novel growth model for depositing ultrananocrystalline diamond films in CH4/H-2 chemistry, Q Lin and SL Chen and Z Ji and ZW Huang and ZN Zhang and B Shen, SURFACE & COATINGS TECHNOLOGY, 419, 127280 (2021). (DOI: 10.1016/j.surfcoat.2021.127280) (abstract)
Stability of Two-Dimensional Ionic Clusters at Solid-Liquid Interfaces, F Liu and D Zhao and DY Sun, LANGMUIR, 37, 6373-6379 (2021). (DOI: 10.1021/acs.langmuir.0c03461) (abstract)
Size Discrimination of Carbohydrates via Conductive Carbon Nanotube@Metal Organic Framework Composites, DL White and BA Day and ZD Zeng and ZM Schulte and NR Borland and NL Rosi and CE Wilmer and A Star, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 8022-8033 (2021). (DOI: 10.1021/jacs.1c01673) (abstract)
Insights on the initial stages of carbonization of sub-bituminous coal, B Saha and AS Patra and AK Mukherjee, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 106, 107868 (2021). (DOI: 10.1016/j.jmgm.2021.107868) (abstract)
A real-time TEM study of the deformation mechanisms in beta-Ti reinforced bulk metallic glass composites, L Tian and RL Narayan and K Zhou and R Babicheva and U Ramamurty and ZW Shan, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 818, 141427 (2021). (DOI: 10.1016/j.msea.2021.141427) (abstract)
Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps, F Giberti and GA Tribello and M Ceriotti, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3292-3308 (2021). (DOI: 10.1021/acs.jctc.0c01177) (abstract)
Extended defects in 3C-SiC: Stacking faults, threading partial dislocations, and inverted domain boundaries, M Zimbone and A Sarikov and C Bongiorno and A Marzegalli and V Scuderi and C Calabretta and L Miglio and F La Via, ACTA MATERIALIA, 213, 116915 (2021). (DOI: 10.1016/j.actamat.2021.116915) (abstract)
Tensile strength and fracture mechanics of two-dimensional nanocrystalline silicon carbide, EH Chowdhury and MH Rahman and S Hong, COMPUTATIONAL MATERIALS SCIENCE, 197, 110580 (2021). (DOI: 10.1016/j.commatsci.2021.110580) (abstract)
Fluid flow and heat transfer of the two-phase solid/liquid mixture at the equilibration phase structure via MD method: Atomic value effects in a case study of energy consumption and absorbed energy, NH Abu-Hamdeh and RA Alsulami and A Alimoradi and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 337, 116384 (2021). (DOI: 10.1016/j.molliq.2021.116384) (abstract)
Strengthening effects of penetrating twin boundary and phase boundary in polycrystalline diamond, B Yang and K Tong and C Huang and ZP Qi and DQ Yin and Q Wei and ZS Zhao and XH Peng and N Hu, DIAMOND AND RELATED MATERIALS, 117, 108436 (2021). (DOI: 10.1016/j.diamond.2021.108436) (abstract)
Decoding defect statistics from diffractograms via machine learning, C Kunka and A Shanker and EY Chen and SR Kalidindi and R Dingreville, NPJ COMPUTATIONAL MATERIALS, 7, 67 (2021). (DOI: 10.1038/s41524-021-00539-z) (abstract)
Spectral decomposition of thermal conductivity: Comparing velocity decomposition methods in homogeneous molecular dynamics simulations, AJ Gabourie and ZY Fan and T Ala-Nissila and E Pop, PHYSICAL REVIEW B, 103, 205421 (2021). (DOI: 10.1103/PhysRevB.103.205421) (abstract)
Effects of the Wettability of a Probing Tip on the Hydration Layer Imaged in Atomic Force Microscopy, ZQ Zhang and LY Bai and S Chung and J Jang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 11197-11205 (2021). (DOI: 10.1021/acs.jpcc.1c02022) (abstract)
Nucleosome plasticity is a critical element of chromatin liquid-liquid phase separation and multivalent nucleosome interactions, SE Farr and EJ Woods and JA Joseph and A Garaizar and R Collepardo-Guevara, NATURE COMMUNICATIONS, 12, 2883 (2021). (DOI: 10.1038/s41467-021-23090-3) (abstract)
Screw dislocation impingement and slip transfer at fcc-bcc semicoherent interfaces, XY Liu and L Capolungo and A Hunter, SCRIPTA MATERIALIA, 201, 113977 (2021). (DOI: 10.1016/j.scriptamat.2021.113977) (abstract)
Atomistic modeling for the extremely low and high temperature-dependent yield strength in a Ni-based single crystal superalloy, ZW Zhang and Q Fu and J Wang and R Yang and P Xiao and FJ Ke and CS Lu, MATERIALS TODAY COMMUNICATIONS, 27, 102451 (2021). (DOI: 10.1016/j.mtcomm.2021.102451) (abstract)
Future Tail Tales: A Forward-Looking, Integrative Perspective on Tail Research, MJ Schwaner and ST Hsieh and I Braasch and S Bradley and CB Campos and CE Collins and CM Donatelli and FE Fish and OE Fitch and BE Flammang and BE Jackson and A Jusufi and PJ Mekdara and A Patel and BJ Swalla and M Vickaryous and CP McGowan, INTEGRATIVE AND COMPARATIVE BIOLOGY, 61, 521-537 (2021). (DOI: 10.1093/icb/icab082) (abstract)
Simulations of primary damage in a High Entropy Alloy: Probing enhanced radiation resistance, OR Deluigi and RC Pasianot and FJ Valencia and A Caro and D Farkas and EM Bringa, ACTA MATERIALIA, 213, 116951 (2021). (DOI: 10.1016/j.actamat.2021.116951) (abstract)
Hierarchical kirigami-inspired graphene and carbon nanotube metamaterials: Tunability of thermo-mechanic properties, J Cai and A Akbarzadeh, MATERIALS & DESIGN, 206, 109811 (2021). (DOI: 10.1016/j.matdes.2021.109811) (abstract)
The coalescence of incipient soot clusters, A Sharma and KM Mukut and SP Roy and E Goudeli, CARBON, 180, 215-225 (2021). (DOI: 10.1016/j.carbon.2021.04.065) (abstract)
Molecular dynamics simulation study of interaction mechanism between grain boundaries and subgrain boundaries in nano-cutting, PY Zhao and JW Wu and HF Chen and H Liu and D Li and JB Tan, JOURNAL OF MANUFACTURING PROCESSES, 67, 418-426 (2021). (DOI: 10.1016/j.jmapro.2021.04.075) (abstract)
Shear-strain induced structural relaxation of Cu Sigma 3 110(112) symmetric tilt grain boundary: The role of foreign atoms and temperature, Y Li and HT Xue and X Zhou and FL Tang and XY Li and JQ Ren and XF Lu, CURRENT APPLIED PHYSICS, 28, 19-25 (2021). (DOI: 10.1016/j.cap.2021.04.024) (abstract)
Effect of the in-plane aspect ratio of a graphene filler on anisotropic heat conduction in paraffin/graphene composites, H Matsubara and T Ohara, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 12082-12092 (2021). (DOI: 10.1039/d1cp00556a) (abstract)
Insight into plasma degradation of paracetamol in water using a reactive molecular dynamics approach, P Brault and M Abraham and A Bensebaa and O Aubry and DP Hong and H Rabat and M Magureanu, JOURNAL OF APPLIED PHYSICS, 129, 183304 (2021). (DOI: 10.1063/5.0043944) (abstract)
Structure of cholinium glycinate biocompatible ionic liquid at graphite electrode interface, A Gupta and HS Dhattarwal and HK Kashyap, JOURNAL OF CHEMICAL PHYSICS, 154, 184702 (2021). (DOI: 10.1063/5.0049171) (abstract)
How sensitive are physical properties of choline chloride-urea mixtures to composition changes: Molecular dynamics simulations and Kirkwood-Buff theory, AT Celebi and N Dawass and OA Moultos and TJH Vlugt, JOURNAL OF CHEMICAL PHYSICS, 154, 184502 (2021). (DOI: 10.1063/5.0049064) (abstract)
On the thermal conductivity of the alpha(2)-graphyne nanotubes: A molecular dynamics investigation, H Pourmirzaagha, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2021). (DOI: 10.1080/15376494.2021.1929590) (abstract)
Molecular insights into the complex mechanics of plant epidermal cell walls, Y Zhang and JY Yu and X Wang and DM Durachko and SL Zhang and DJ Cosgrove, SCIENCE, 372, 706-+ (2021). (DOI: 10.1126/science.abf2824) (abstract)
Laves phase crystal analysis (LaCA): Atomistic identification of lattice defects in C14 and C15 topologically close-packed phases, ZC Xie and D Chauraud and E Bitzek and S Korte-Kerzel and J Guenole, JOURNAL OF MATERIALS RESEARCH, 36, 2010-2024 (2021). (DOI: 10.1557/s43578-021-00237-y) (abstract)
Top-Down Coarse-Grained Framework for Characterizing Mixed Conducting Polymers, A Khot and BM Savoie, MACROMOLECULES, 54, 4889-4901 (2021). (DOI: 10.1021/acs.macromol.1c00219) (abstract)
Analyzing the Role of Surfactants in the Colloidal Stability of Nanoparticles in Oil through Coarse-Grained Molecular Dynamics Simulations, MZ Griffiths and W Shinoda, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 6315-6321 (2021). (DOI: 10.1021/acs.jpcb.1c01148) (abstract)
Improved methodology to compute the intrinsic friction coefficient at solid-liquid interfaces, S Varghese and JS Hansen and BD Todd, JOURNAL OF CHEMICAL PHYSICS, 154, 184707 (2021). (DOI: 10.1063/5.0040191) (abstract)
Effect of anion identity on ion association and dynamics of sodium ions in non-aqueous glyme based electrolytes-OTf vs TFSI, K Li and VS Don and CS Gupta and R David and R Kumar, JOURNAL OF CHEMICAL PHYSICS, 154, 184505 (2021). (DOI: 10.1063/5.0046073) (abstract)
Evolutionary inverse design of defects at graphene 2D lateral interfaces, JN Zhang and S Srinivasan and SKRS Sankaranarayanan and CM Lilley, JOURNAL OF APPLIED PHYSICS, 129, 185302 (2021). (DOI: 10.1063/5.0046469) (abstract)
In Situ Tensile Testing of Nanometer-Thick Two-Dimensional Transition- Metal Carbide Films: Implications for MXenes Acting as Nanoscale Reinforcement Agents, YX Li and CJ Wei and SH Huang and A Ghasemi and W Gao and CL Wu and VN Mochalin, ACS APPLIED NANO MATERIALS, 4, 5058-5067 (2021). (DOI: 10.1021/acsanm.1c00537) (abstract)
Structures and energies of Sigma 3 asymmetric tilt grain boundaries in silicon, M Zhao and RQ Dang and L Jin and WS Yu, JOURNAL OF MATERIALS RESEARCH, 36, 2025-2036 (2021). (DOI: 10.1557/s43578-021-00240-3) (abstract)
From soft- to hard-sphere fluids: Crossover evidenced by high-frequency elastic moduli, S Khrapak and NP Kryuchkov and LA Mistryukova and SO Yurchenko, PHYSICAL REVIEW E, 103, 052117 (2021). (DOI: 10.1103/PhysRevE.103.052117) (abstract)
Mechanical and Fracture Properties of Polycrystalline Graphene with Hydrogenated Grain Boundaries, MSR Elapolu and A Tabarraei, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 11147-11158 (2021). (DOI: 10.1021/acs.jpcc.1c01328) (abstract)
A Novel Method for Fluid Pour-Point Prediction by Molecular Dynamics Simulations, J Ahmed and JQ Shi and J Lu and N Ren and FE Lockwood and QJ Wang, TRIBOLOGY TRANSACTIONS, 64, 721-729 (2021). (DOI: 10.1080/10402004.2021.1910391) (abstract)
Interaction between parallel shear bands in a metallic glass, KE Avila and S Kuchemann and HM Urbassek, JOURNAL OF NON-CRYSTALLINE SOLIDS, 566, 120882 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120882) (abstract)
On the texture and superstructure formation in Ti-TiAl3-Al MIL composites, YY Emurlaeva and IV Ivanov and DV Lazurenko and TS Ogneva and PW Chen and Q Zhou and AA Bataev and AA Ruktuev and S Tanaka and IA Bataev, INTERMETALLICS, 135, 107231 (2021). (DOI: 10.1016/j.intermet.2021.107231) (abstract)
Effect of MnO content on slag structure and properties under different basicity conditions: A molecular dynamics study, SF Ma and KJ Li and JL Zhang and CH Jiang and ZS Bi and MM Sun and ZM Wang, JOURNAL OF MOLECULAR LIQUIDS, 336, 116304 (2021). (DOI: 10.1016/j.molliq.2021.116304) (abstract)
{332}< 113 > Twinning transfer behavior and its effect on the twin shape in a beta-type Ti-23.1Nb-2.0Zr-1.0O alloy, Y Yang and BH Zhang and ZC Meng and L Qu and H Wang and S Cao and JN Hu and H Chen and SQ Wu and DH Ping and GP Li and LC Zhang and R Yang and AJ Huang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 91, 58-66 (2021). (DOI: 10.1016/j.jmst.2021.03.015) (abstract)
Molecular Dynamics Simulation of Zener Pinning by Differently Shaped and Oriented Particles, Y Li and J Zhou and RJ Li and QY Zhang, FRONTIERS IN MATERIALS, 8, 682422 (2021). (DOI: 10.3389/fmats.2021.682422) (abstract)
Universal Nucleation Behavior of Sheared Systems, A Goswami and IS Dalal and JK Singh, PHYSICAL REVIEW LETTERS, 126, 195702 (2021). (DOI: 10.1103/PhysRevLett.126.195702) (abstract)
Mechanism of Deep Eutectic Solvent Delignification: Insights from Molecular Dynamics Simulations, HF Xu and Y Kong and JJ Peng and WX Wang and B Li, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 9, 7101-7111 (2021). (DOI: 10.1021/acssuschemeng.1c01260) (abstract)
Sorption and Diffusion of Methane, Carbon Dioxide, and Their Mixture in Amorphous Polyethylene at High Pressures and Temperatures, YF Yang and AKN Nair and SY Sun, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 60, 7729-7738 (2021). (DOI: 10.1021/acs.iecr.0c06110) (abstract)
Focus on the deformation mechanism at the interfacial layer in nano- reinforced polymers: A molecular dynamics study of silica-poly (methyl methacrylate) nano-composite, F Bedoui and A Jaramillo-Botero and TA Pascal and WA Goddard, MECHANICS OF MATERIALS, 159, 103903 (2021). (DOI: 10.1016/j.mechmat.2021.103903) (abstract)
Effect of hydrogen- and oxygen-containing heterogeneities on the tensile strength of solid and molten aluminum, PN Mayer and AE Mayer, COMPUTATIONAL MATERIALS SCIENCE, 196, 110563 (2021). (DOI: 10.1016/j.commatsci.2021.110563) (abstract)
Accelerated molecular dynamics simulation of vacancy diffusion in substitutional alloy with collective variable-driven hyperdynamics, H Ebina and S Fukuhara and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 196, 110577 (2021). (DOI: 10.1016/j.commatsci.2021.110577) (abstract)
Importance of long-ranged electron-electron interactions for the magnetic phase diagram of twisted bilayer graphene, L Klebl and ZAH Goodwin and AA Mostofi and DM Kennes and J Lischner, PHYSICAL REVIEW B, 103, 195127 (2021). (DOI: 10.1103/PhysRevB.103.195127) (abstract)
Green's function method for dynamic contact calculations, JM Monti and L Pastewka and MO Robbins, PHYSICAL REVIEW E, 103, 053305 (2021). (DOI: 10.1103/PhysRevE.103.053305) (abstract)
Chain stiffness boosts active nanoparticle transport in polymer networks, XZ Cao and H Merlitz and CX Wu and MG Forest, PHYSICAL REVIEW E, 103, 052501 (2021). (DOI: 10.1103/PhysRevE.103.052501) (abstract)
Anomalous ion transport through angstrom-scale pores: Effect of hydration shell exchange on ion mobility, YH Li and YZ Yu and JH Qian and HA Wu and FC Wang, APPLIED SURFACE SCIENCE, 560, 150022 (2021). (DOI: 10.1016/j.apsusc.2021.150022) (abstract)
Carbon-nanotube Nanomotor Driven by Graphene Origami, K Cai and S Sun and J Shi and QH Qin, PHYSICAL REVIEW APPLIED, 15, 054017 (2021). (DOI: 10.1103/PhysRevApplied.15.054017) (abstract)
Super-resolution visualization and modeling of human chromosomal regions reveals cohesin-dependent loop structures, X Hao and JJ Parmar and B Lelandais and A Aristov and O Wei and C Weber and C Zimmer, GENOME BIOLOGY, 22, 150 (2021). (DOI: 10.1186/s13059-021-02343-w) (abstract)
Molecular Dynamics Exploration of the Growth Mechanism of Hydroxyapatite Nanoparticles Regulated by Glutamic Acid, WT Wang and ZY Xue and RH Wang and X Wang and DG Xu, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 5078-5088 (2021). (DOI: 10.1021/acs.jpcb.1c02447) (abstract)
Atomic-Level Features for Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations, V Dufour-Decieux and R Freitas and EJ Reed, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 4233-4244 (2021). (DOI: 10.1021/acs.jpca.1c00942) (abstract)
Dynamic recrystallization of Silver nanocubes during high-velocity impacts, DF Rojas and OK Orhan and M Ponga, ACTA MATERIALIA, 212, 116892 (2021). (DOI: 10.1016/j.actamat.2021.116892) (abstract)
Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica, T Du and M Blum and C Chen and MG Muraleedharan and ACT van Duin and P Newell, ENGINEERING FRACTURE MECHANICS, 250, 107749 (2021). (DOI: 10.1016/j.engfracmech.2021.107749) (abstract)
Surface morphological effects on gas transport through nanochannels with atomically smooth walls, JH Qian and YH Li and HA Wu and FC Wang, CARBON, 180, 85-91 (2021). (DOI: 10.1016/j.carbon.2021.04.087) (abstract)
Recovery of thermal transport in atomic-layer-deposition-healed defective graphene, S So and JY Kim and D Kim and JH Lee, CARBON, 180, 77-84 (2021). (DOI: 10.1016/j.carbon.2021.04.098) (abstract)
Structural stability, shape memory and mechanical properties of Fe/Ni core/shell nanorods, D Mejia-Burgos and SA Berrios and J Mazo-Zuluaga and J Mejia-Lopez, JOURNAL OF ALLOYS AND COMPOUNDS, 877, 160206 (2021). (DOI: 10.1016/j.jallcom.2021.160206) (abstract)
Measuring simulated hydrogen diffusion in symmetric tilt nickel grain boundaries and examining the relevance of the Borisov relationship for individual boundary diffusion, DE Page and KF Varela and OK Johnson and DT Fullwood and ER Homer, ACTA MATERIALIA, 212, 116882 (2021). (DOI: 10.1016/j.actamat.2021.116882) (abstract)
Atomistic simulations of the graded residual elastic fields in metallic nanowires, S Wang and Y Yao and B Zhang, RESULTS IN PHYSICS, 25, 104272 (2021). (DOI: 10.1016/j.rinp.2021.104272) (abstract)
Origin of High Interfacial Resistance in Solid-State Batteries: LLTO/LCO Half-Cells**, PY Xu and W Rheinheimer and A Mishra and SN Shuvo and ZM Qi and HY Wang and AM Dongare and LA Stanciu, CHEMELECTROCHEM, 8, 1847-1857 (2021). (DOI: 10.1002/celc.202100189) (abstract)
Temperature Dependent Thermal and Elastic Properties of High Entropy (Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)B-2: Molecular Dynamics Simulation by Deep Learning Potential, FZ Dai and YJ Sun and B Wen and HM Xiang and YC Zhou, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 72, 8-15 (2021). (DOI: 10.1016/j.jmst.2020.07.014) (abstract)
Preparation of Zr4+ doped calcium hexaaluminate with improved slag penetration resistance, CY Guo and EH Wang and XM Hou and JY Kang and T Yang and TX Liang and GP Bei, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 4854-4866 (2021). (DOI: 10.1111/jace.17859) (abstract)
Yielding in an amorphous solid subject to constant stress at finite temperatures, HY Xu and JC Andresen and I Regev, PHYSICAL REVIEW E, 103, 052604 (2021). (DOI: 10.1103/PhysRevE.103.052604) (abstract)
Extending the Classical Continuum Theory to Describe Water Flow through Two-Dimensional Nanopores, CZ Sun and RF Zhou and ZX Zhao and BF Bai, LANGMUIR, 37, 6158-6167 (2021). (DOI: 10.1021/acs.langmuir.1c00298) (abstract)
Transfer learning of memory kernels for transferable coarse-graining of polymer dynamics, Z Ma and S Wang and M Kim and KB Liu and CL Chen and WX Pan, SOFT MATTER, 17, 5864-+ (2021). (DOI: 10.1039/d1sm00364j) (abstract)
Effect of RNA on Morphology and Dynamics of Membraneless Organelles, S Ranganathan and E Shakhnovich, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 5035-5044 (2021). (DOI: 10.1021/acs.jpcb.1c02286) (abstract)
AgI/CuWO4 Z-scheme photocatalyst for the degradation of organic pollutants: Experimental and molecular dynamics studies, N Jatav and J Kuntail and D Khan and AK De and I Sinha, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 599, 717-729 (2021). (DOI: 10.1016/j.jcis.2021.04.120) (abstract)
Fingerprinting shock-induced deformations via diffraction, A Mishra and C Kunka and MJ Echeverria and R Dingreville and AM Dongare, SCIENTIFIC REPORTS, 11, 9872 (2021). (DOI: 10.1038/s41598-021-88908-y) (abstract)
Microelasticity model of random alloys. Part II: displacement and stress correlations, PA Geslin and A Rida and D Rodney, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 153, 104480 (2021). (DOI: 10.1016/j.jmps.2021.104480) (abstract)
Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields, I Leven and HX Hao and SC Tan and XY Guan and KA Penrod and D Akbarian and B Evangelisti and MJ Hossain and MM Islam and JP Koski and S Moore and HM Aktulga and ACT van Duin and T Head-Gordon, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3237-3251 (2021). (DOI: 10.1021/acs.jctc.1c00118) (abstract)
Molecular dynamics simulations for initial formation process of polycyclic aromatic hydrocarbons in n-hexane and cyclohexane combustion, H Hirai, CHEMICAL PHYSICS, 548, 111225 (2021). (DOI: 10.1016/j.chemphys.2021.111225) (abstract)
Effects of Orientation and Temperature on the Tensile Strength of Pristine and Defective Bi-Layer Graphene Sheet - A Molecular Dynamics Study, S Debroy and SG Acharyya and A Acharyya, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 74, 1729-1739 (2021). (DOI: 10.1007/s12666-021-02258-x) (abstract)
Moltemplate: A Tool for Coarse-Grained Modeling of Complex Biological Matter and Soft Condensed Matter Physics, AI Jewett and D Stelter and J Lambert and SM Saladi and OM Roscioni and M Ricci and L Autin and M Maritan and SM Bashusqeh and T Keyes and RT Dame and JE Shea and GJ Jensen and DS Goodsell, JOURNAL OF MOLECULAR BIOLOGY, 433, 166841 (2021). (DOI: 10.1016/j.jmb.2021.166841) (abstract)
Oxygen ion transport in doped ceria: effect of vacancy trapping, ME Kilic and JH Lee and KR Lee, JOURNAL OF MATERIALS CHEMISTRY A, 9, 13883-13889 (2021). (DOI: 10.1039/d1ta00926e) (abstract)
Thermal stability of a nanoporous graphene membrane candidate from an orthogonal-diagonal nanotexture: A molecular dynamics test, K Cai and Y Yang and J Shi and Z Zhong and QH Qin, APPLIED SURFACE SCIENCE, 558, 149955 (2021). (DOI: 10.1016/j.apsusc.2021.149955) (abstract)
Ionophobic nanopores enhancing the capacitance and charging dynamics in supercapacitors with ionic liquids, ZD Gan and YL Wang and M Wang and EL Gao and F Huo and WL Ding and HY He and SJ Zhang, JOURNAL OF MATERIALS CHEMISTRY A, 9, 15985-15992 (2021). (DOI: 10.1039/d1ta01818c) (abstract)
Molecular Insights into Water Vapor Adsorption and Interfacial Moisture Stability of Hybrid Perovskites for Robust Optoelectronics, SC Lin and C Chen and LL Zhao and MC Wang and JF Wang and HH Zhou and CY Zhao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 175, 121334 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121334) (abstract)
How wettability affects boiling heat transfer: A three-dimensional analysis with surface potential energy, P Bai and LP Zhou and XN Huang and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 175, 121391 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121391) (abstract)
Dislocation nucleation and segregation under adhesive contact of a nano-asperity coating on a crystalline solid, ST Choi and NT Mai and VP Nguyen, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 89, 104311 (2021). (DOI: 10.1016/j.euromechsol.2021.104311) (abstract)
Shear band healing in amorphous materials by small-amplitude oscillatory shear deformation, NV Priezjev, JOURNAL OF NON-CRYSTALLINE SOLIDS, 566, 120874 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120874) (abstract)
Investigation of hydration of potassium carbonate via reactive force- field molecular dynamics simulations, JQ Lin and Q Zhao and HT Huang and YM Xiao, JOURNAL OF ENERGY STORAGE, 39, 102601 (2021). (DOI: 10.1016/j.est.2021.102601) (abstract)
Structure, dynamics and mechanical properties evolution of calcium silicate hydrate induced by dehydration and dehydroxylation, J Yang and W Zhang and DS Hou and GZ Zhang and QJ Ding, CONSTRUCTION AND BUILDING MATERIALS, 291, 123327 (2021). (DOI: 10.1016/j.conbuildmat.2021.123327) (abstract)
Columnar grain-driven plasticity and cracking in nanotwinned FCC metals, QJL Fang and F Sansoz, ACTA MATERIALIA, 212, 116925 (2021). (DOI: 10.1016/j.actamat.2021.116925) (abstract)
Microelasticity model of random alloys. Part I: mean square displacements and stresses, PA Geslin and D Rodney, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 153, 104479 (2021). (DOI: 10.1016/j.jmps.2021.104479) (abstract)
Tunable local and global piezopotential properties of graded InGaN nanowires, J Zhang, NANO ENERGY, 86, 106125 (2021). (DOI: 10.1016/j.nanoen.2021.106125) (abstract)
Revealing the Impact of Hierarchical Pore Organization in Supercapacitor Electrodes by Coupling Ionic Dynamics at Micro- and Macroscales, M Dvoyashkin and D Leistenschneider and JD Evans and M Sander and L Borchardt, ADVANCED ENERGY MATERIALS, 11, 2100700 (2021). (DOI: 10.1002/aenm.202100700) (abstract)
A theoretical study of wrinkle propagation in graphene with flower-like grain boundaries, ZH Zhao and YF Wang and CG Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11917-11930 (2021). (DOI: 10.1039/d1cp01254a) (abstract)
Properties of irradiated sodium borosilicate glasses from experiment and atomistic simulations, ML Sun and S Jahn and HB Peng and XY Zhang and TS Wang and PM Kowalski, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 4479-4491 (2021). (DOI: 10.1111/jace.17830) (abstract)
Analysis of two-level systems and mechanical loss in amorphous ZrO2-doped Ta2O5 by non-cage-breaking and cage-breaking transitions, J Jiang and AS Mishkin and K Prasai and R Zhang and M Yazback and R Bassiri and MM Fejer and HP Cheng, JOURNAL OF CHEMICAL PHYSICS, 154, 174502 (2021). (DOI: 10.1063/5.0046332) (abstract)
Transitional flaw size sensitivity of amorphous silica nanostructures analyzed by ReaxFF/SiO based molecular dynamics, J Park and K Kirane, JOURNAL OF APPLIED PHYSICS, 129, 175103 (2021). (DOI: 10.1063/5.0044840) (abstract)
Diffusion of High-Temperature and High-Pressure CH4 Gas in SiO2 Nanochannels, SH Cui and JF Fu and ML Guo and ZX Zhao and CZ Sun and YJ Wang, FRONTIERS IN ENERGY RESEARCH, 9, 667640 (2021). (DOI: 10.3389/fenrg.2021.667640) (abstract)
Theoretical analysis of high strength and anti-buckling of three- dimensional carbon honeycombs under shear loading, S Zhang and YB Zhu and FC Wang and XY Liu and HA Wu and SN Luo, COMPOSITES PART B-ENGINEERING, 219, 108967 (2021). (DOI: 10.1016/j.compositesb.2021.108967) (abstract)
Investigation of thermal properties of crystalline alpha quartz by employing different interatomic potentials: A molecular dynamic study, F Molaei and MS Moghadam and S Nouri, PHYSICS OF THE EARTH AND PLANETARY INTERIORS, 316, 106724 (2021). (DOI: 10.1016/j.pepi.2021.106724) (abstract)
Study on hydrogen-affected interaction between dislocation and grain boundary by MD simulation, JW Chen and YX Zhu and MS Huang and L Zhao and S Liang and ZH Li, COMPUTATIONAL MATERIALS SCIENCE, 196, 110562 (2021). (DOI: 10.1016/j.commatsci.2021.110562) (abstract)
Molecular dynamics of dissolution of a 36-chain cellulose I beta microfibril at different temperatures above the critical pressure of water, JL Bregado and FW Tavares and AR Secchi and ISV Segtovich, JOURNAL OF MOLECULAR LIQUIDS, 336, 116271 (2021). (DOI: 10.1016/j.molliq.2021.116271) (abstract)
Tetranucleosome Interactions Drive Chromatin Folding, W Alvarado and J Moller and AL Ferguson and JJ de Pablo, ACS CENTRAL SCIENCE, 7, 1019-1027 (2021). (DOI: 10.1021/acscentsci.1c00085) (abstract)
Atomistic investigation of mechanical response and deformation mechanism of BCC Ta under double shock loading, D Wu and YX Zhu and L Zhao and MS Huang and ZH Li, JOURNAL OF APPLIED PHYSICS, 129, 175110 (2021). (DOI: 10.1063/5.0040761) (abstract)
Thermal transport dynamics in active heat transfer fluids (AHTF), W Peng and A Chandra and P Keblinski and JL Moran, JOURNAL OF APPLIED PHYSICS, 129, 174702 (2021). (DOI: 10.1063/5.0047283) (abstract)
Role of pre-existing dislocations on the shock compression and spall behavior in single-crystal copper at atomic scales, K Ma and J Chen and AM Dongare, JOURNAL OF APPLIED PHYSICS, 129, 175901 (2021). (DOI: 10.1063/5.0040802) (abstract)
Inverse design of equilibrium cluster fluids applied to a physically informed model, BA Lindquist, JOURNAL OF CHEMICAL PHYSICS, 154, 174907 (2021). (DOI: 10.1063/5.0048812) (abstract)
Shadow Hamiltonian in classical NVE molecular dynamics simulations involving Coulomb interactions, KD Hammonds and DM Heyes, JOURNAL OF CHEMICAL PHYSICS, 154, 174102 (2021). (DOI: 10.1063/5.0048194) (abstract)
Microstructural mechanisms of tuning the deformation behaviors in annealed metallic glasses, MF Li and DP Wang and B Malomo and L Yang, JOURNAL OF ALLOYS AND COMPOUNDS, 876, 160029 (2021). (DOI: 10.1016/j.jallcom.2021.160029) (abstract)
Zn-Fe Flower-like nanoparticles growth by gas condensation, H Lamsaf and V Lenzi and L Marques and L Rebouta and S Carvalho and LF Ballesteros and MA Cerqueira and JA Teixeira and L Pastrana and SV Calderon, MATERIALS LETTERS, 297, 129916 (2021). (DOI: 10.1016/j.matlet.2021.129916) (abstract)
Fast crystal growth at ultra-low temperatures, Q Gao and JD Ai and SX Tang and MH Li and YS Chen and JP Huang and H Tong and L Xu and LM Xu and H Tanaka and P Tan, NATURE MATERIALS, 20, 1431-+ (2021). (DOI: 10.1038/s41563-021-00993-6) (abstract)
Predicting hydration layers on surfaces using deep learning, YS Ranawat and YM Jaques and AS Foster, NANOSCALE ADVANCES, 3, 3447-3453 (2021). (DOI: 10.1039/d1na00253h) (abstract)
Glassy and ballistic dynamics in collision cascades in amorphous TiO2: Combined molecular dynamics and Monte Carlo based studies across energy scales, A Holm and SG Mayr, PHYSICAL REVIEW B, 103, 174201 (2021). (DOI: 10.1103/PhysRevB.103.174201) (abstract)
Site dependence of surface dislocation nucleation in ceramic nanoparticles, J Amodeo and E Maras and D Rodney, NPJ COMPUTATIONAL MATERIALS, 7, 60 (2021). (DOI: 10.1038/s41524-021-00530-8) (abstract)
Ionic liquid electrospray behavior in a hybrid emitter electrospray thruster, JR Zhang and GBA Cai and A Shahzad and XH Liu and WZ Wang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 175, 121369 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121369) (abstract)
Effect of Stress State on Phase Stability and Ionic Transport in the Solid Electrolyte Li7La3Zr2O12, S Monismith and JM Qu, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 10777-10785 (2021). (DOI: 10.1021/acs.jpcc.1c02149) (abstract)
Mechanical properties of PtS2 monolayer with rectangular defects: A molecular dynamics study, X Chang and YY Ji and HC Li, COMPUTATIONAL MATERIALS SCIENCE, 196, 110552 (2021). (DOI: 10.1016/j.commatsci.2021.110552) (abstract)
Strong strain hardening in graphene/nanotwinned metal composites revealed by molecular dynamics simulations, C Zhang and C Lu and G Michal and JQ Li and R Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 201, 106460 (2021). (DOI: 10.1016/j.ijmecsci.2021.106460) (abstract)
A novel theoretical model for predicting the optimum number of layers of multiwall carbon nanotube for reinforcing iron and molecular dynamics investigation of the failure mechanism of multi-grained matrix, R Ishraaq and M Rashid and SM Nahid, COMPUTATIONAL MATERIALS SCIENCE, 196, 110558 (2021). (DOI: 10.1016/j.commatsci.2021.110558) (abstract)
From brittle to ductile transition: The influence of oxygen on mechanical properties of metallic glasses, JC Zhang and XY Wang and M Li, JOURNAL OF ALLOYS AND COMPOUNDS, 876, 160023 (2021). (DOI: 10.1016/j.jallcom.2021.160023) (abstract)
Molecular dynamics simulations of chiral recognition of drugs by amylose polymers coated on amorphous silica, XY Wang and CJ Jameson and S Murad, MOLECULAR PHYSICS, 119 (2021). (DOI: 10.1080/00268976.2021.1922772) (abstract)
Vitrification is a spontaneous non-equilibrium transition driven by osmotic pressure, JG Wang and RN Zia, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 184002 (2021). (DOI: 10.1088/1361-648X/abeec0) (abstract)
Density-functional-theory approach to the Hamiltonian adaptive resolution simulation method, LA Baptista and RC Dutta and M Sevilla and M Heidari and R Potestio and K Kremer and R Cortes-Huerto, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 184003 (2021). (DOI: 10.1088/1361-648X/abed1d) (abstract)
Simulations and experiments of phase separation in binary dusty plasmas, S Schutt and A Melzer, PHYSICAL REVIEW E, 103, 053203 (2021). (DOI: 10.1103/PhysRevE.103.053203) (abstract)
Atomic-level engineering of anisotropically nanoporous graphyne membranes for efficient water desalination, A Nematipour and E Houshfar and MMS Fakhrabadi, APPLIED SURFACE SCIENCE, 559, 149977 (2021). (DOI: 10.1016/j.apsusc.2021.149977) (abstract)
Reverse osmotic characteristics and mechanism of pillared graphene membranes for water desalination, ZC Zhang and Z Liu and MN Wang and FJ Zhang and ZQ Zhang, ACTA PHYSICA SINICA, 70, 098201 (2021). (DOI: 10.7498/aps.70.20201764) (abstract)
Investigating mechanical properties and thermal conductivity of 2D carbon-based materials by computational experiments, LFC Pereira, COMPUTATIONAL MATERIALS SCIENCE, 196, 110493 (2021). (DOI: 10.1016/j.commatsci.2021.110493) (abstract)
Sequence-Engineering Polyethylene-Polypropylene Copolymers with High Thermal Conductivity Using a Molecular-Dynamics-Based Genetic Algorithm, TH Zhou and ZH Wu and HK Chilukoti and F Muller-Plathe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3772-3782 (2021). (DOI: 10.1021/acs.jctc.1c00134) (abstract)
Atomic-scale investigation of creep behavior and deformation mechanism in nanocrystalline FeCrAl alloys, H Yao and TZ Ye and WS Yu and PF Wang and JM Wu and YW Wu and P Chen, MATERIALS & DESIGN, 206, 109766 (2021). (DOI: 10.1016/j.matdes.2021.109766) (abstract)
Anharmonic effect on the thermally activated migration of {10(1)over- bar2} twin interfaces in magnesium, Y Sato and T Swinburne and S Ogata and D Rodney, MATERIALS RESEARCH LETTERS, 9, 231-238 (2021). (DOI: 10.1080/21663831.2021.1875079) (abstract)
Mesoscale phase separation of chromatin in the nucleus, G Bajpai and DA Pavlov and D Lorber and T Volk and S Safran, ELIFE, 10, e63976 (2021). (DOI: 10.7554/eLife.63976) (abstract)
Phonon thermal conductivity of the stanene/hBN van der Waals heterostructure, MH Rahman and MS Islam and MS Islam and EH Chowdhury and P Bose and R Jayan and MM Islam, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11028-11038 (2021). (DOI: 10.1039/d1cp00343g) (abstract)
Multiscale simulations of the hydration shells surrounding spherical Fe3O4 nanoparticles and effect on magnetic properties, HS Liu and P Siani and E Bianchetti and JJ Zhao and C Di Valentin, NANOSCALE, 13, 9293-9302 (2021). (DOI: 10.1039/d1nr01014j) (abstract)
The effects of vacancies and their mobility on the dynamic heterogeneity in 1,3-dimethylimidazolium hexafluorophosphate organic ionic plastic crystals, H Park and CB Park and BJ Sung, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11980-11989 (2021). (DOI: 10.1039/d1cp00952d) (abstract)
The influence of spacer composition on thermomechanical properties, crystallinity, and morphology in ionene segmented copolymers, NT Liesen and M Wang and M Taghavimehr and JS Lee and R Montazami and LM Hall and MD Green, SOFT MATTER, 17, 5508-5523 (2021). (DOI: 10.1039/d1sm00501d) (abstract)
Physical modeling of multivalent interactions in the nuclear pore complex, LK Davis and A Saric and BW Hoogenboom and A Zilman, BIOPHYSICAL JOURNAL, 120, 1565-1577 (2021). (DOI: 10.1016/j.bpj.2021.01.039) (abstract)
Thickness- and temperature-dependent Gruneisen parameter in thin films, YC Jiang and S Sun and TY Zhang, NANOSCALE, 13, 9853-9863 (2021). (DOI: 10.1039/d1nr01164b) (abstract)
Understanding the ionic activity and conductivity value differences between random copolymer electrolytes and block copolymer electrolytes of the same chemistry, MV Ramos-Garces and K Li and Q Lei and D Bhattacharya and S Kole and QT Zhang and J Strzalka and PP Angelopoulou and G Sakellariou and R Kumar and CG Arges, RSC ADVANCES, 11, 15078-15084 (2021). (DOI: 10.1039/d1ra02519h) (abstract)
The impact of alloying on defect-free nanoparticles exhibiting softer but tougher behavior, A Bisht and RK Koju and YS Qi and J Hickman and Y Mishin and E Rabkin, NATURE COMMUNICATIONS, 12, 2515 (2021). (DOI: 10.1038/s41467-021-22707-x) (abstract)
Assessment of Hydrate Formation, Storage Capacity, and Transport Properties of Methane and Carbon Dioxide through Functionalized Carbon Nanotube Membranes, M Shahbabaei and D Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 10011-10026 (2021). (DOI: 10.1021/acs.jpcc.1c00337) (abstract)
Heterogeneous Interactions of Prevalent Indoor Oxygenated Organic Compounds on Hydroxylated SiO2 Surfaces, LB Huang and ES Frank and M Shrestha and S Riahi and DJ Tobias and VH Grassian, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 55, 6623-6630 (2021). (DOI: 10.1021/acs.est.1c00067) (abstract)
LAMMPS implementation of rapid artificial neural network derived interatomic potentials, D Dickel and M Nitol and CD Barrett, COMPUTATIONAL MATERIALS SCIENCE, 196, 110481 (2021). (DOI: 10.1016/j.commatsci.2021.110481) (abstract)
Laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations, S Locker and S Goyal and ME McKenzie and SK Sundaram and C Ungaro, SCIENTIFIC REPORTS, 11, 9519 (2021). (DOI: 10.1038/s41598-021-88686-7) (abstract)
Analyzing Dynamical Disorder for Charge Transport in Organic Semiconductors via Machine Learning, P Reiser and M Konrad and A Fediai and S Leon and W Wenzel and P Friederich, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3750-3759 (2021). (DOI: 10.1021/acs.jctc.1c00191) (abstract)
A molecular dynamics study of the effect of functional groups and side chain on adsorption of alcoholic surfactant and interfacial thermal transport, YT Guo and D Surblys and H Matsubara and T Ohara, JOURNAL OF MOLECULAR LIQUIDS, 335, 116243 (2021). (DOI: 10.1016/j.molliq.2021.116243) (abstract)
Mechanical properties and deformation mechanisms of surface-modified 6H-silicon carbide, ZH Wu and LC Zhang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 90, 58-65 (2021). (DOI: 10.1016/j.jmst.2021.02.028) (abstract)
Molecular dynamics study on atomic elastic stiffness at mode I crack along bi-metal interface, K Yashiro, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 379, 20200124 (2021). (DOI: 10.1098/rsta.2020.0124) (abstract)
An atomistic study of defect energetics and diffusion with respect to composition and temperature in gamma U and gamma U-Mo alloys, G Park and B Beeler and MA Okuniewski, JOURNAL OF NUCLEAR MATERIALS, 552, 152970 (2021). (DOI: 10.1016/j.jnucmat.2021.152970) (abstract)
Molecular packing analysis of the crystal smectic E phase of a benzothieno-benzothiophene derivative by a combined experimental / computational approach, S Hofer and W Bodlos and J Novak and A Sanzone and L Beverina and R Resel, LIQUID CRYSTALS, 48, 1888-1896 (2021). (DOI: 10.1080/02678292.2021.1907626) (abstract)
A novel shift in the glass transition temperature of polymer nanocomposites: a molecular dynamics simulation study, RAA Khan and X Chen and HK Qi and JH Huang and MB Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 12216-12225 (2021). (DOI: 10.1039/d1cp00321f) (abstract)
Interfacial, Electroviscous, and Nonlinear Dielectric Effects on Electrokinetics at Highly Charged Surfaces, M Rezaei and BG Mitterwallner and P Loche and Y Uematsu and RR Netz and DJ Bonthuis, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 4767-4778 (2021). (DOI: 10.1021/acs.jpcb.0c11280) (abstract)
Dynamic Nature of High-Pressure Ice VII, QJ Ye and L Zhuang and XZ Li, PHYSICAL REVIEW LETTERS, 126, 185501 (2021). (DOI: 10.1103/PhysRevLett.126.185501) (abstract)
Effects of order and disorder on the defect evolution of NiFe binary alloys from atomistic simulations, GJ Ge and FD Chen and XB Tang and CY Li and J Gao and SY Li and ZL Geng, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 498, 27-33 (2021). (DOI: 10.1016/j.nimb.2021.04.012) (abstract)
Cross-Linking Methodology for Fully Atomistic Models of Hydroxyl- Terminated Polybutadiene and Determination of Mechanical Properties, GM Tow and EJ Maginn, MACROMOLECULES, 54, 4488-4496 (2021). (DOI: 10.1021/acs.macromol.1c00228) (abstract)
Temperature-Controlled Reconfigurable Nanoparticle Binary Superlattices, RF Mao and E Pretti and J Mittal, ACS NANO, 15, 8466-8473 (2021). (DOI: 10.1021/acsnano.0c10874) (abstract)
Molecular Dynamics Simulations of the Motions of Droplets with Embedded Nanoparticles on Wettability Gradient Surfaces, YF Ni and Q Tong, ACS APPLIED NANO MATERIALS, 4, 5548-5552 (2021). (DOI: 10.1021/acsanm.1c01020) (abstract)
Statistical abundance and stability of carbon nanostructures by combined condensation-annealing molecular dynamics simulations, A Allouch and J Mougenot and S Prasanna and A Michau and M Seydou and F Maurel and P Brault and K Hassouni, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1201, 113252 (2021). (DOI: 10.1016/j.comptc.2021.113252) (abstract)
Wettability of a surface engraved with the periodic nanoscale trenches: Effects of geometry and pressure, ZQ Zhang and MD Zhao and Y Ahn and J Jang, JOURNAL OF MOLECULAR LIQUIDS, 335, 116276 (2021). (DOI: 10.1016/j.molliq.2021.116276) (abstract)
Molecular dynamics study on viscosities of sub/supercritical n-decane, n-undecane and n-dodecane, XM Yang and ML Zhang and Y Gao and JX Cui and BY Cao, JOURNAL OF MOLECULAR LIQUIDS, 335, 116180 (2021). (DOI: 10.1016/j.molliq.2021.116180) (abstract)
Stress based multi-contact model for discrete-element simulations, K Giannis and C Schilde and JH Finke and A Kwade and MA Celigueta and K Taghizadeh and S Luding, GRANULAR MATTER, 23, 17 (2021). (DOI: 10.1007/s10035-020-01060-8) (abstract)
The shape memory properties of multi-layer graphene reinforced poly(L-lactide-co-epsilon-caprolactone) by an atomistic investigation, XJ Zhang and QS Yang and JJ Shang and X Liu and JS Leng, SMART MATERIALS AND STRUCTURES, 30, 055005 (2021). (DOI: 10.1088/1361-665X/abeef9) (abstract)
Anisotropic interaction between self-interstitial atoms and 1/2<111> dislocation loops in tungsten, H Wang and K Xu and D Wang and N Gao and YH Li and S Jin and XL Shu and LY Liang and GH Lu, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 64, 257012 (2021). (DOI: 10.1007/s11433-020-1676-y) (abstract)
Rotation-induced axial oscillation of a composite nanoconvertor at low temperature, B Song and K Cai and J Shi and QH Qin, JOURNAL OF VIBRATION AND CONTROL, 27, 1113-1122 (2021). (DOI: 10.1177/1077546320937112) (abstract)
Effect of variation in inclination angle of 5 tilt grain boundary on the shock response of Ni bicrystals, T Konnur and KV Reddy and S Pal, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 358 (2021). (DOI: 10.1007/s00339-021-04502-z) (abstract)
Neglecting polydispersity degrades propensity measurements in supercooled liquids, CJ Donofrio and ER Weeks, EUROPEAN PHYSICAL JOURNAL E, 44, 65 (2021). (DOI: 10.1140/epje/s10189-021-00049-2) (abstract)
An atomistic simulation on the tensile and compressive deformation mechanisms of nano-polycrystalline Ti, H Zhang and AQ Pan and RY Hei and P Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 362 (2021). (DOI: 10.1007/s00339-021-04522-9) (abstract)
Thermal Conductivity of Ordered Porous Structures Coupling Gas and Solid Phases: A Molecular Dynamics Study, D Niu and HT Gao, MATERIALS, 14, 2221 (2021). (DOI: 10.3390/ma14092221) (abstract)
Efficient CH4/CO2 Gas Mixture Separation through Nanoporous Graphene Membrane Designs, N Razmara and A Kirch and JR Meneghini and CR Miranda, ENERGIES, 14, 2488 (2021). (DOI: 10.3390/en14092488) (abstract)
Quantitative prediction of flow dynamics and mechanical retention of surface-altered red blood cells through a splenic slit, XJ Qi and S Wang and SH Ma and KQ Han and XJ Li, PHYSICS OF FLUIDS, 33, 051902 (2021). (DOI: 10.1063/5.0050747) (abstract)
Enhancement of Diffusion Assisted Bonding of the Bimetal Composite of Austenitic/Ferric Steels via Intrinsic Interlayers, CW He and GS Pan and L Xie and Q Peng, MATERIALS, 14, 2416 (2021). (DOI: 10.3390/ma14092416) (abstract)
Influence of Temperature on Void Collapse in Single Crystal Nickel under Hydrostatic Compression, MRG Prasad and A Neogi and N Vajragupta and R Janisch and A Hartmaier, MATERIALS, 14, 2369 (2021). (DOI: 10.3390/ma14092369) (abstract)
Frenkel pairs cause elastic softening in zirconia: theory and experiments, R Kathiria and DE Wolf and R Raj and M Jongmanns, NEW JOURNAL OF PHYSICS, 23, 053013 (2021). (DOI: 10.1088/1367-2630/abf704) (abstract)
Comparison of the Hi-C, GAM and SPRITE methods using polymer models of chromatin, L Fiorillo and F Musella and R Kempfer and AM Chiariello and S Bianco and A Kukalev and I Irastorza-Azcarate and A Esposito and M Conte and A Prisco and A Pombo and M Nicodemi and A Abraham, NATURE METHODS, 18, 482-+ (2021). (DOI: 10.1038/s41592-021-01135-1) (abstract)
Topological tuning of DNA mobility in entangled solutions of supercoiled plasmids, J Smrek and J Garamella and R Robertson-Anderson and D Michieletto, SCIENCE ADVANCES, 7, eabf9260 (2021). (DOI: 10.1126/sciadv.abf9260) (abstract)
Molecular Dynamics Simulation of High-Temperature Creep Behavior of Nickel Polycrystalline Nanopillars, X Xu and P Binkele and W Verestek and S Schmauder, MOLECULES, 26, 2606 (2021). (DOI: 10.3390/molecules26092606) (abstract)
Molecular-Level Investigation of Cycloaliphatic Epoxidised Ionic Liquids as a New Generation of Monomers for Versatile Poly(Ionic Liquids), B Demir and G Perli and KY Chan and J Duchet-Rumeau and S Livi, POLYMERS, 13, 1512 (2021). (DOI: 10.3390/polym13091512) (abstract)
The evolution of radiation-induced point defects near symmetrical tilt Sigma 5 (310) < 001 > grain boundary in pure delta-plutonium: A molecular dynamics study, YZ Wang and WB Liu and JH Zhang and Y Di and PH Chen, NUCLEAR ENGINEERING AND TECHNOLOGY, 53, 1587-1592 (2021). (DOI: 10.1016/j.net.2020.11.001) (abstract)
Calculation Methods of Solution Chemical Potential and Application in Emulsion Microencapsulation, BK Xu and XD Liu and B Zhou, MOLECULES, 26, 2991 (2021). (DOI: 10.3390/molecules26102991) (abstract)
Virtual Experiments of Particle Mixing Process with the SPH-DEM Model, SY Zhu and CL Wu and HM Yin, MATERIALS, 14, 2199 (2021). (DOI: 10.3390/ma14092199) (abstract)
Mesoscale Simulation of Bacterial Chromosome and Cytoplasmic Nanoparticles in Confinement, S Yu and JX Wu and XL Meng and RZ Chu and X Li and GG Wu, ENTROPY, 23, 542 (2021). (DOI: 10.3390/e23050542) (abstract)
Helium Effects on the Mechanical Properties of Nanocrystalline Fe: Based on Molecular Dynamics, CP Xu and DY Yang, CRYSTALS, 11, 532 (2021). (DOI: 10.3390/cryst11050532) (abstract)
Preparation and Mechanical Properties of Layered Cu/Gr Composite Film, QF Li and ZB Qin and JY Chen and DH Xia and YD Deng and YW Zhang and Z Wu and WB Hu, COATINGS, 11, 502 (2021). (DOI: 10.3390/coatings11050502) (abstract)
Hydroxylapatite and Related Minerals in Bone and Dental Tissues: Structural, Spectroscopic and Mechanical Properties from a Computational Perspective, G Ulian and D Moro and G Valdre, BIOMOLECULES, 11, 728 (2021). (DOI: 10.3390/biom11050728) (abstract)
Molecular Dynamics of Janus Nanodimers Dispersed in Lamellar Phases of a Block Copolymer, JJ Burgos-Marmol and A Patti, POLYMERS, 13, 1524 (2021). (DOI: 10.3390/polym13091524) (abstract)
Dislocation-toughened ceramics, L Porz and AJ Klomp and XF Fang and N Li and C Yildirim and C Detlefs and E Bruder and M Hofling and W Rheinheimer and EA Patterson and P Gao and K Durst and A Nakamura and K Albe and H Simons and J Rodel, MATERIALS HORIZONS, 8, 1528-1537 (2021). (DOI: 10.1039/d0mh02033h) (abstract)
Updates on Testing Microprocessors Effectively, H Quinn and K Gnawali and S Tragoudas, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 68, 842-849 (2021). (DOI: 10.1109/TNS.2021.3072335) (abstract)
A Multiscale Investigation on the Thermal Transport in Polydimethylsiloxane Nanocomposites: Graphene vs. Borophene, A Di Pierro and B Mortazavi and H Noori and T Rabczuk and A Fina, NANOMATERIALS, 11, 1252 (2021). (DOI: 10.3390/nano11051252) (abstract)
Adjustable capillary imbibition enhancement in double-walled nanotubes with concentric tube length difference, YC Lu and YJ Wang and JG Chen, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2021, 053204 (2021). (DOI: 10.1088/1742-5468/abfcb4) (abstract)
Mechanical property and deformation mechanism of gold nanowire with non-uniform distribution of twinned boundaries: A molecular dynamics simulation study*, QX Xiao and ZY Hou and C Li and Y Niu, CHINESE PHYSICS B, 30, 056101 (2021). (DOI: 10.1088/1674-1056/abd162) (abstract)
Atomistic Simulations of Defect Production in Monolayer and Bulk Hexagonal Boron Nitride under Low- and High-Fluence Ion Irradiation, S Ghaderzadeh and S Kretschmer and M Ghorbani-Asl and G Hlawacek and AV Krasheninnikov, NANOMATERIALS, 11, 1214 (2021). (DOI: 10.3390/nano11051214) (abstract)
Morphologies of a spherical bimodal polyelectrolyte brush induced by polydispersity and solvent selectivity*, QH Hao and J Cheng, CHINESE PHYSICS B, 30, 068201 (2021). (DOI: 10.1088/1674-1056/abd7d2) (abstract)
Influence of temperature and alloying elements on the threshold displacement energies in concentrated Ni-Fe-Cr alloys, SJ Zhao, CHINESE PHYSICS B, 30, 056111 (2021). (DOI: 10.1088/1674-1056/abf10d) (abstract)
Modifying mechanical properties of silicon dioxide using porous graphene: molecular dynamics simulations, YT Zhao and GH Xie and JL Zhao and CY Wang and C Tang, MATERIALS RESEARCH EXPRESS, 8, 055012 (2021). (DOI: 10.1088/2053-1591/ac017b) (abstract)
Accurate Deep Potential model for the Al-Cu-Mg alloy in the full concentration space, WR Jiang and YZ Zhang and LF Zhang and H Wang, CHINESE PHYSICS B, 30, 050706 (2021). (DOI: 10.1088/1674-1056/abf134) (abstract)
Carbonation Reaction Mechanisms of Portlandite Predicted from Enhanced Ab Initio Molecular Dynamics Simulations, SM Mutisya and AG Kalinichev, MINERALS, 11, 509 (2021). (DOI: 10.3390/min11050509) (abstract)
Molecular Dynamics Investigation of the Deformation Mechanism of Gold with Variations in Mold Profiles during Nanoimprinting, A Gaikwad and S Desai, MATERIALS, 14, 2548 (2021). (DOI: 10.3390/ma14102548) (abstract)
Molecular Dynamics Simulation of Fracture at a Polymer and Metal Oxide Joining Interface, T Kinjo and H Yoneyama and K Umemoto, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 94, 1563-1570 (2021). (DOI: 10.1246/bcsj.20200387) (abstract)
Application of Neural Networks for Modeling Shock-Wave Processes in Aluminum, NA Gracheva and MV Lekanov and AE Mayer and EV Fomin, MECHANICS OF SOLIDS, 56, 326-342 (2021). (DOI: 10.3103/S0025654421030031) (abstract)
Signatures of self-interstitials in laser-melted and regrown silicon, T Menold and M Ametowobla and JH Werner, AIP ADVANCES, 11, 055212 (2021). (DOI: 10.1063/5.0050161) (abstract)
Influence of thermalization protocol on Poiseuille flow of confined soft glass, V Vaibhav and P Chaudhuri, PHYSICS OF FLUIDS, 33, 053103 (2021). (DOI: 10.1063/5.0045302) (abstract)
Simple pair-potentials and pseudo-potentials for warm-dense matter applications, MWC Dharma-wardana, PHYSICS OF PLASMAS, 28, 052108 (2021). (DOI: 10.1063/5.0047642) (abstract)
Molecular dynamics study on the fracture mechanism in bimodal nanotwinned Cu with a composite structure, F Zhang and YR Zhi and G Li and C Xun and DS Zhu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 127, 370 (2021). (DOI: 10.1007/s00339-021-04534-5) (abstract)
NUMERICAL SIMULATION OF FRACTURE OF NANOCRYSTALS OF THE TiAl3 INTERMETALLIC COMPOUND BY THE MOLECULAR DYNAMICS METHOD, SP Kiselev, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 62, 411-418 (2021). (DOI: 10.1134/S002189442103007X) (abstract)
Roadmap on dynamics of molecules and clusters in the gas phase, H Zettergren and A Domaracka and T Schlatholter and P Bolognesi and S Diaz-Tendero and M Labuda and S Tosic and S Maclot and P Johnsson and A Steber and D Tikhonov and MC Castrovilli and L Avaldi and S Bari and AR Milosavljevic and A Palacios and S Faraji and DG Piekarski and P Rousseau and D Ascenzi and C Romanzin and E Erdmann and M Alcami and J Kopyra and P Limao-Vieira and J Kocisek and J Fedor and S Albertini and M Gatchell and H Cederquist and HT Schmidt and E Gruber and LH Andersen and O Heber and Y Toker and K Hansen and JA Noble and C Jouvet and C Kjaer and SB Nielsen and E Carrascosa and J Bull and A Candian and A Petrignani, EUROPEAN PHYSICAL JOURNAL D, 75, 152 (2021). (DOI: 10.1140/epjd/s10053-021-00155-y) (abstract)
Friction reduction in a nanochannel with grafted poly(N-isopropylacrylamide) oligomers: A molecular dynamics study, O Saleki and A Moosavi and SK Hannani, PHYSICS OF FLUIDS, 33, 052004 (2021). (DOI: 10.1063/5.0050658) (abstract)
MECHANICAL PROPERTIES OF NANOCRACKS IN HYBRID GRAPHENE/HEXAGONAL BORON NITRIDE SHEETS, N Li and N Ding and T Jiang and L Liu and F Zairi, JOURNAL OF MECHANICS OF MATERIALS AND STRUCTURES, 16, 311-326 (2021). (DOI: 10.2140/jomms.2021.16.311) (abstract)
Catalyst-free synthesis and mechanical characterization of TaC nanowires, SL Wang and L Ma and JL Mead and SP Ju and GD Li and H Huang, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 64, 254612 (2021). (DOI: 10.1007/s11433-020-1672-7) (abstract)
Influence of Fabric on Stress Distribution in Gap-Graded Soil, A Sufian and M Artigaut and T Shire and C O'Sullivan, JOURNAL OF GEOTECHNICAL AND GEOENVIRONMENTAL ENGINEERING, 147, 04021016 (2021). (DOI: 10.1061/(ASCE)GT.1943-5606.0002487) (abstract)
Stabilities and catapults of truncated carbon nanocones, SH Dong and J Liu and ZY Zhang and YH Li and RY Huang and JH Zhao, NANOTECHNOLOGY, 32, 185705 (2021). (DOI: 10.1088/1361-6528/abdf04) (abstract)
Deep learning model to predict fracture mechanisms of graphene, AJ Lew and CH Yu and YC Hsu and MJ Buehler, NPJ 2D MATERIALS AND APPLICATIONS, 5, 48 (2021). (DOI: 10.1038/s41699-021-00228-x) (abstract)
Formation and internal ordering of periodic microphases in colloidal models with competing interactions, H Serna and AD Pozuelo and EG Noya and WT Gozdz, SOFT MATTER, 17, 4957-4968 (2021). (DOI: 10.1039/d1sm00445j) (abstract)
Gas generation mechanisms of bituminous coal under shear stress based on ReaxFF molecular dynamics simulation, J Wang and QL Hou and FG Zeng and GJ Guo, FUEL, 298, 120240 (2021). (DOI: 10.1016/j.fuel.2021.120240) (abstract)
Distribution characteristics of phosphoric acid and PTFE binder on Pt/C surfaces in high-temperature polymer electrolyte membrane fuel cells: Molecular dynamics simulation approach, SH Kwon and SY Lee and HJ Kim and SS Jang and SG Lee, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 17295-17305 (2021). (DOI: 10.1016/j.ijhydene.2021.01.218) (abstract)
Theoretical and computational methods for accelerated materials discovery, NA Zarkevich, MODERN PHYSICS LETTERS B, 35, 2130003 (2021). (DOI: 10.1142/S0217984921300039) (abstract)
Probing residual stress evolution of titanium alloy due to belt grinding based on molecular dynamics method, K Zhou and JF Liu and GJ Xiao and Y Huang and KK Song and JY Xu and BQ Chen, JOURNAL OF MANUFACTURING PROCESSES, 66, 446-459 (2021). (DOI: 10.1016/j.jmapro.2021.04.043) (abstract)
Local structure analysis of low-temperature neutron pair distribution function coupled with molecular dynamics simulations of CH4 and CO2 hydrates from 2 to 210 K, BR Cladek and SM Everett and MT McDonnell and DG Kizzire and MG Tucker and DJ Keffer and CJ Rawn, FUEL, 299, 120908 (2021). (DOI: 10.1016/j.fuel.2021.120908) (abstract)
Mechanical properties of single-walled penta-graphene-based nanotubes: A DFT and Classical molecular dynamics study, JM De Sousa and AL Aguiar and EC Girao and AF Fonseca and VR Coluci and DS Galvao, CHEMICAL PHYSICS, 547, 111187 (2021). (DOI: 10.1016/j.chemphys.2021.111187) (abstract)
Coherent and incoherent effects of nanopores on thermal conductance in silicene, L Cui and GS Wei and Z Li and JJ Ma and XZ Du, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 167, 107009 (2021). (DOI: 10.1016/j.ijthermalsci.2021.107009) (abstract)
Atomistic Mechanism Underlying the Si(111)-(7 x 7) Surface Reconstruction Revealed by Artificial Neural-Network Potential, L Hu and B Huang and F Liu, PHYSICAL REVIEW LETTERS, 126, 176101 (2021). (DOI: 10.1103/PhysRevLett.126.176101) (abstract)
Plastic Deformation and Strengthening Mechanisms of Nanopolycrystalline Diamond, YB Wang and F Shi and JL Gasc and H Ohfuji and B Wen and T Yu and T Officer and N Nishiyama and T Shinmei and T Irifune, ACS NANO, 15, 8283-8294 (2021). (DOI: 10.1021/acsnano.0c08737) (abstract)
Atomistic modeling of meso-timescale processes with SEAKMC: A perspective and recent developments, S Hayakawa and J Isaacs and HR Medal and HX Xu, COMPUTATIONAL MATERIALS SCIENCE, 194, 110390 (2021). (DOI: 10.1016/j.commatsci.2021.110390) (abstract)
Atomistic simulations of syngas oxy-combustion in supercritical CO2, E Grajales-Gonzalez and M Monge-Palacios and SM Sarathy, JOURNAL OF CO2 UTILIZATION, 49, 101554 (2021). (DOI: 10.1016/j.jcou.2021.101554) (abstract)
Defect-mediated sputtering process of boron nitride during high incident angle low-energy ion bombardment, PP Michalowski and D Maciazek and Z Postawa and PA Caban and S Kozdra and A Wojcik and JM Baranowski, MEASUREMENT, 179, 109487 (2021). (DOI: 10.1016/j.measurement.2021.109487) (abstract)
The origin of the lattice thermal conductivity enhancement at the ferroelectric phase transition in GeTe, D Dangic and O Hellman and S Fahy and I Savic, NPJ COMPUTATIONAL MATERIALS, 7, 57 (2021). (DOI: 10.1038/s41524-021-00523-7) (abstract)
Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations, PM Piaggi and R Car, MOLECULAR PHYSICS, 119 (2021). (DOI: 10.1080/00268976.2021.1916634) (abstract)
Colloidal Nanospheres of Amorphous Selenium: Facile Synthesis, Size Control, and Optical Properties, HY Cheng and S Zhou and MH Xie and KD Gilroy and ZH Zhu and YN Xia, CHEMNANOMAT, 7, 620-625 (2021). (DOI: 10.1002/cnma.202100115) (abstract)
Origin of strain hardening in monolithic metallic glasses, X Yuan and D Sopu and J Eckert, PHYSICAL REVIEW B, 103, L140107 (2021). (DOI: 10.1103/PhysRevB.103.L140107) (abstract)
Water mobility in MoS2 nanopores: effects of the dipole-dipole interaction on the physics of fluid transport, JPK Abal and MC Barbosa, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 12075-12081 (2021). (DOI: 10.1039/d1cp00613d) (abstract)
Phonon wave-packet simulations using the quantized definition of energy and a temperature-dependent phonon dispersion relation and phonon density of states, A Behbahanian and NA Roberts, PHYSICAL REVIEW E, 103, 043311 (2021). (DOI: 10.1103/PhysRevE.103.043311) (abstract)
Molecular Dynamics Simulation of the Coalescence and Melting Process of Cu and Ag Nanoparticles, H Guo and LF Zhang and Q Zhu and CJ Wang and G Chen and P Zhang, ADVANCES IN CONDENSED MATTER PHYSICS, 2021, 9945723 (2021). (DOI: 10.1155/2021/9945723) (abstract)
Quantification of Mono- and Multivalent Counterion-Mediated Bridging in Polyelectrolyte Brushes, TH Pial and HS Sachar and S Das, MACROMOLECULES, 54, 4154-4163 (2021). (DOI: 10.1021/acs.macromol.1c00328) (abstract)
Surface Topography Effects on Pool Boiling via Non-equilibrium Molecular Dynamics Simulations, AD Lavino and E Smith and M Magnini and OK Matar, LANGMUIR, 37, 5731-5744 (2021). (DOI: 10.1021/acs.langmuir.1c00779) (abstract)
A First Molecular Dynamics Study for Modeling the Microstructure and Mechanical Behavior of Si Nanopillars during Lithiation, F Shuang and KE Aifantis, ACS APPLIED MATERIALS & INTERFACES, 13, 21310-21319 (2021). (DOI: 10.1021/acsami.1c02977) (abstract)
Grain-Size-Governed Shear Failure Mechanism of Polycrystalline Methane Hydrates, HA Sveinsson and FL Ning and PQ Cao and B Fang and A Malthe- Sorenssen, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 10034-10042 (2021). (DOI: 10.1021/acs.jpcc.1c00901) (abstract)
Melting Point Depression and Phase Identification of Sugar Alcohols Encapsulated in ZIF Nanopores, H Kang and C Dames and JJ Urban, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 10001-10010 (2021). (DOI: 10.1021/acs.jpcc.1c00514) (abstract)
Characterization of MIPS in a suspension of repulsive active Brownian particles through dynamical features, J Martin-Roca and R Martinez and LC Alexander and AL Diez and DGAL Aarts and F Alarcon and J Ramirez and C Valeriani, JOURNAL OF CHEMICAL PHYSICS, 154, 164901 (2021). (DOI: 10.1063/5.0040141) (abstract)
Structure of plate-shape nanodiamonds synthesized from chloroadamantane-are they still diamonds?, S Stelmakh and K Skrobas and S Gierlotka and B Palosz, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 175002 (2021). (DOI: 10.1088/1361-648X/abe26a) (abstract)
Identification of critical nuclei in the rapid solidification via configuration heredity, Y Li and P Peng and DS Xu and R Yang, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 175701 (2021). (DOI: 10.1088/1361-648X/abe0e1) (abstract)
General relations to obtain the time-dependent heat capacity from isothermal simulations, L Klochko and J Baschnagel and JP Wittmer and AN Semenov, JOURNAL OF CHEMICAL PHYSICS, 154, 164501 (2021). (DOI: 10.1063/5.0046697) (abstract)
The atomic structure and dynamics at the CaCO3 vaterite-water interface: A classical molecular dynamics study, A Schuitemaker and P Raiteri and R Demichelis, JOURNAL OF CHEMICAL PHYSICS, 154, 164504 (2021). (DOI: 10.1063/5.0049483) (abstract)
Effects of interfaces on structure and dynamics of water droplets on a graphene surface: A molecular dynamics study, M Maurya and AK Metya and JK Singh and S Saito, JOURNAL OF CHEMICAL PHYSICS, 154, 164704 (2021). (DOI: 10.1063/5.0046817) (abstract)
Coarse-grained force-field for large scale molecular dynamics simulations of polyacrylamide and polyacrylamide-gels based on quantum mechanics, M Zheng and A Jaramillo-Botero and XH Ju and WA Goddard, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10909-10918 (2021). (DOI: 10.1039/d0cp05767c) (abstract)
Effect of the initial temperature on the shock response of Cu50Zr50 bulk metallic glass by molecular dynamics simulation, P Wen and B Demaske and DE Spearot and SR Phillpot and G Tao, JOURNAL OF APPLIED PHYSICS, 129, 165103 (2021). (DOI: 10.1063/5.0047133) (abstract)
Effects of Anisotropy and In-Plane Grain Boundary in Cu/Pd Multilayered Films with Cube-on-Cube and Twinned Interface, X Chen and SY Weng and X Yue and T Fu and XH Peng, NANOSCALE RESEARCH LETTERS, 16, 69 (2021). (DOI: 10.1186/s11671-021-03528-9) (abstract)
Automated Development of Molten Salt Machine Learning Potentials: Application to LiCl, G Sivaraman and JC Guo and L Ward and N Hoyt and M Williamson and I Foster and C Benmore and N Jackson, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 4278-4285 (2021). (DOI: 10.1021/acs.jpclett.1c00901) (abstract)
Thermal properties of KCl-MgCl2 eutectic salt for high-temperature heat transfer and thermal storage system, JF Lu and SF Yang and ZZ Rong and GCQ Pan and J Ding and SL Liu and XL Wei and WL Wang, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 228, 111130 (2021). (DOI: 10.1016/j.solmat.2021.111130) (abstract)
Mechanism of permeance enhancement in mixed-matrix reverse osmosis membranes incorporated with graphene and its oxides, GX Wang and X Zhang and MJ Wei and Y Wang, SEPARATION AND PURIFICATION TECHNOLOGY, 270, 118818 (2021). (DOI: 10.1016/j.seppur.2021.118818) (abstract)
Phase field dislocation dynamics (PFDD) modeling of non-Schmid behavior in BCC metals informed by atomistic simulations, H Kim and N Mathew and DJ Luscher and A Hunter, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 152, 104460 (2021). (DOI: 10.1016/j.jmps.2021.104460) (abstract)
Effects of lubricant on evaporation and boiling processes of R1234ze(E): A molecular dynamics study, SY Cai and C Wu and XX Li and QB Li, APPLIED THERMAL ENGINEERING, 193, 117009 (2021). (DOI: 10.1016/j.applthermaleng.2021.117009) (abstract)
Molecular dynamics simulation of the production of hollow silver nanoparticles under ultrafast laser irradiation, CC Jiang and YJ Mo and H Wang and RH Li and M Huang and SJ Jiang, COMPUTATIONAL MATERIALS SCIENCE, 196, 110545 (2021). (DOI: 10.1016/j.commatsci.2021.110545) (abstract)
Molecular dynamics simulations of ultrathin PMMA films, LL Zhang and NA Fleck, POLYMER, 226, 123748 (2021). (DOI: 10.1016/j.polymer.2021.123748) (abstract)
Anomalies in the dynamics of a metallic glass-forming liquid under super-high pressure, H Kang and SD Feng and ZJ Li and SP Pan and LM Wang, JOURNAL OF MOLECULAR LIQUIDS, 335, 116138 (2021). (DOI: 10.1016/j.molliq.2021.116138) (abstract)
Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan detonation with a rapidly tuned density functional tight binding model, RK Lindsey and S Bastea and N Goldman and LE Fried, JOURNAL OF CHEMICAL PHYSICS, 154, 164115 (2021). (DOI: 10.1063/5.0047800) (abstract)
Free energies of crystals computed using Einstein crystal with fixed center of mass and differing spring constants, V Khanna and J Anwar and D Frenkel and MF Doherty and B Peters, JOURNAL OF CHEMICAL PHYSICS, 154, 164509 (2021). (DOI: 10.1063/5.0044833) (abstract)
A high-throughput screening of metal-organic framework based membranes for biogas upgrading, J Glover and E Besley, FARADAY DISCUSSIONS, 231, 235-257 (2021). (DOI: 10.1039/d1fd00005e) (abstract)
Deep-Learning Approach to First-Principles Transport Simulations, M Burkle and U Perera and F Gimbert and H Nakamura and M Kawata and Y Asai, PHYSICAL REVIEW LETTERS, 126, 177701 (2021). (DOI: 10.1103/PhysRevLett.126.177701) (abstract)
The role of the potential field on occurrence and flow of octane in quartz nanopores, KY Zhan and WJ Fang and ZM Pan and GL Teng and HX Zheng and L Zhao and B Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11507-11514 (2021). (DOI: 10.1039/d1cp00891a) (abstract)
Eshelby untwisting, XD Zhong and HY Zhou and C Li and AG Shtukenberg and MD Ward and B Kahr, CHEMICAL COMMUNICATIONS, 57, 5538-5541 (2021). (DOI: 10.1039/d1cc01431e) (abstract)
Study using ReaxFF-MD on the CMP process of fused glass in pure H2O/aqueous H2O2, XG Guo and JX Huang and S Yuan and RK Kang and DM Guo, APPLIED SURFACE SCIENCE, 556, 149756 (2021). (DOI: 10.1016/j.apsusc.2021.149756) (abstract)
Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies, Y Zhang and NHC Lewis and J Mars and G Wan and NJ Weadock and CJ Takacs and MR Lukatskaya and HG Steinruck and MF Toney and A Tokmakoff and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 4501-4513 (2021). (DOI: 10.1021/acs.jpcb.1c02189) (abstract)
Molecular dynamics simulation of structural and mechanical features of a Polymer-bonded explosive interface under tensile deformation, L Lv and ML Yang and Y Long and J Chen, APPLIED SURFACE SCIENCE, 557, 149823 (2021). (DOI: 10.1016/j.apsusc.2021.149823) (abstract)
Stack Thermo-Osmotic System for Low-Grade Thermal Energy Conversion, J Li and ZK Zhang and RZ Zhao and B Zhang and YM Liang and R Long and W Liu and ZC Liu, ACS APPLIED MATERIALS & INTERFACES, 13, 21371-21378 (2021). (DOI: 10.1021/acsami.1c03395) (abstract)
Intensified Energy Storage in High-Voltage Nanohybrid Supercapacitors via the Efficient Coupling between TiNb2O7/Holey-rGO Nanoarchitectures and Ionic Liquid-Based Electrolytes, A Liu and HT Zhang and CX Xing and YL Wang and JW Zhang and XX Zhang and SJ Zhang, ACS APPLIED MATERIALS & INTERFACES, 13, 21349-21361 (2021). (DOI: 10.1021/acsami.1c03266) (abstract)
On the migration of {332} (110) tilt grain boundary in bcc metals and further nucleation of {112} twin, N Kvashin and A Ostapovets and N Anento and A Serra, COMPUTATIONAL MATERIALS SCIENCE, 196, 110509 (2021). (DOI: 10.1016/j.commatsci.2021.110509) (abstract)
Recent advances of molecular dynamics simulations in nanotribology, I Srivastava and A Kotia and SK Ghosh and MKA Ali, JOURNAL OF MOLECULAR LIQUIDS, 335, 116154 (2021). (DOI: 10.1016/j.molliq.2021.116154) (abstract)
Molecular dynamics study of the pore formation in single layer graphene oxide by a thermal reduction process, F Raffone and F Savazzi and G Cicero, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11831-11836 (2021). (DOI: 10.1039/d1cp00134e) (abstract)
Improved lithium-ion batteries and their communication with hydrogen power, AY Galashev and KA Ivanichkina and AS Vorob'ev and OR Rakhmanova and KP Katin and MM Maslov, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 17019-17036 (2021). (DOI: 10.1016/j.ijhydene.2020.11.225) (abstract)
Atomic mixed-mode cohesive-zone dual constitutive laws of impurity- embrittled grain boundaries in polycrystalline solids via nanoscale field projection method, VP Nguyen and NT Mai and ST Choi, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 152, 104453 (2021). (DOI: 10.1016/j.jmps.2021.104453) (abstract)
Multiscale constitutive model using data-driven yield function, H Park and M Cho, COMPOSITES PART B-ENGINEERING, 216, 108831 (2021). (DOI: 10.1016/j.compositesb.2021.108831) (abstract)
Thickness of a three-sided coin: A molecular dynamics study, G Subramanian, PHYSICAL REVIEW E, 103, L041301 (2021). (DOI: 10.1103/PhysRevE.103.L041301) (abstract)
Interrelation of Elasticity and Thermal Bath in Nanotube Cantilevers, S Tepsic and G Gruber and CB Moller and C Magen and P Belardinelli and ER Hernandez and F Alijani and P Verlot and A Bachtold, PHYSICAL REVIEW LETTERS, 126, 175502 (2021). (DOI: 10.1103/PhysRevLett.126.175502) (abstract)
A novel rotation transmission nano-system based on Carbon@Boron- Nitride@Carbon heterogeneous nanotubes: A molecular dynamics study, P Zheng and WG Jiang and YW Lin and YJ Chen and QH Qin and DS Li, COMPUTATIONAL MATERIALS SCIENCE, 196, 110517 (2021). (DOI: 10.1016/j.commatsci.2021.110517) (abstract)
Structural topological signature of high-temperature non-Arrhenius crossover in metallic glass-forming liquids, NN Ren and LN Hu and B Wang and KK Song and PF Guan, SCRIPTA MATERIALIA, 200, 113926 (2021). (DOI: 10.1016/j.scriptamat.2021.113926) (abstract)
Sparse machine learning assisted deep computational insights on the mechanical properties of graphene with intrinsic defects and doping, KK Gupta and T Mukhopadhyay and A Roy and L Roy and S Dey, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 155, 110111 (2021). (DOI: 10.1016/j.jpcs.2021.110111) (abstract)
Molecular dynamics investigation of membrane fouling in organic solvents, YQ Ma and S Velioglu and ZQ Yin and R Wang and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 632, 119329 (2021). (DOI: 10.1016/j.memsci.2021.119329) (abstract)
Defect dynamics in two-dimensional black phosphorus under argon ion irradiation, S Gupta and P Periasamy and B Narayanan, NANOSCALE, 13, 8575-8590 (2021). (DOI: 10.1039/d1nr00567g) (abstract)
Influence of size polydispersity on magnetic field tunable structures in magnetic nanofluids containing superparamagnetic nanoparticles, DK Mohapatra and PJ Camp and J Philip, NANOSCALE ADVANCES, 3, 3573-3592 (2021). (DOI: 10.1039/d1na00131k) (abstract)
Optimization assisted coarse-grained modeling of agglomerated nanoparticle reinforced thermosetting polymers, AA Mousavi and B Arash and R Rolfes, POLYMER, 225, 123741 (2021). (DOI: 10.1016/j.polymer.2021.123741) (abstract)
Exchange dynamics of molecules at the fluid-solid interface determining the diffusion rate in nanopores, Q Wang and L Liu and L Han and C Liu and Y Liu, JOURNAL OF MOLECULAR LIQUIDS, 335, 116030 (2021). (DOI: 10.1016/j.molliq.2021.116030) (abstract)
Influence of graphite crystalline orientation on the carbon dissolution reaction in liquid iron: A ReaxFF molecular dynamics simulation study, CH Jiang and JL Zhang and KJ Li and W Liang and ZS Bi, JOURNAL OF MOLECULAR LIQUIDS, 335, 115688 (2021). (DOI: 10.1016/j.molliq.2021.115688) (abstract)
A method to apply Piola-Kirchhoff stress in molecular statics simulation, A Ghasemi and W Gao, COMPUTATIONAL MATERIALS SCIENCE, 195, 110496 (2021). (DOI: 10.1016/j.commatsci.2021.110496) (abstract)
ReaxFF reactive molecular dynamics study on oxidation behavior of 3C-SiC in H2O and O2, ZZ Chen and ZG Sun and XH Chen and YX Wu and XM Niu and YD Song, COMPUTATIONAL MATERIALS SCIENCE, 195, 110475 (2021). (DOI: 10.1016/j.commatsci.2021.110475) (abstract)
A Bespoke Computational Procedure to Incorporate CO2 as a Renewable Feedstock into Polycarbonates, B Demir, ACS APPLIED POLYMER MATERIALS, 3, 2722-2731 (2021). (DOI: 10.1021/acsapm.1c00265) (abstract)
Concentrating Vapor Traces with Binary Brushes of Immiscible Polymers, LA Smook and GCR van Eck and S de Beer, ACS APPLIED POLYMER MATERIALS, 3, 2336-2340 (2021). (DOI: 10.1021/acsapm.1c00321) (abstract)
Atomistic insights into the deformation mechanism of a CoCrNi medium entropy alloy under nanoindentation, DP Hua and QS Xia and W Wang and Q Zhou and S Li and D Qian and JQ Shi and HF Wang, INTERNATIONAL JOURNAL OF PLASTICITY, 142, 102997 (2021). (DOI: 10.1016/j.ijplas.2021.102997) (abstract)
Deep neural network potentials for diffusional lithium isotope fractionation in silicate melts, HY Luo and BB Karki and DB Ghosh and HM Bao, GEOCHIMICA ET COSMOCHIMICA ACTA, 303, 38-50 (2021). (DOI: 10.1016/j.gca.2021.03.031) (abstract)
McChasy2: New Monte Carlo RBS/C simulation code designed for use with large crystalline structures, L Nowicki and J Jagielski and C Mieszczynski and K Skrobas and P Jozwik and O Dorosh, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 498, 9-14 (2021). (DOI: 10.1016/j.nimb.2021.04.004) (abstract)
Interfacial Reactivity and Speciation Emerging from Na-Montmorillonite Interactions with Water and Formic Acid at 200 degrees C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements, MG Muraleedharan and H Asgar and SH Hahn and N Dasgupta and G Gadikota and ACT van Duin, ACS EARTH AND SPACE CHEMISTRY, 5, 1006-1019 (2021). (DOI: 10.1021/acsearthspacechem.0c00286) (abstract)
General Trends in Core-Shell Preferences for Bimetallic Nanoparticles, N Eom and ME Messing and J Johansson and K Deppert, ACS NANO, 15, 8883-8895 (2021). (DOI: 10.1021/acsnano.1c01500) (abstract)
Molecular dynamic simulation of rutile surface bombardment by argon cluster ions, V Sirotkin, VACUUM, 189, 110255 (2021). (DOI: 10.1016/j.vacuum.2021.110255) (abstract)
A molecular dynamics study of silicene reinforced cement composite at different humidity: Surface structure, bonding, and mechanical properties, DS Hou and W Zhang and Z Chen and Q Zheng and GX Sun and R Liang, CONSTRUCTION AND BUILDING MATERIALS, 291, 123242 (2021). (DOI: 10.1016/j.conbuildmat.2021.123242) (abstract)
Atomic scale modeling of the coherent strain field surrounding Ni4Ti3 precipitate and its effects on thermally-induced martensitic transformation in a NiTi alloy, Z Li and F Xiao and H Chen and RH Hou and XR Cai and XJ Jin, ACTA MATERIALIA, 211, 116883 (2021). (DOI: 10.1016/j.actamat.2021.116883) (abstract)
Tunable Poisson's ratio and tension-compression asymmetry of graphene- copper nanolayered composites, S Zhang and Q Zhang and XY Liu and SN Luo, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 54, 165303 (2021). (DOI: 10.1088/1361-6463/abde6a) (abstract)
Interactions between butterfly-like prismatic dislocation loop pairs and planar defects in Ni3Al, ZW Zhang and Q Fu and J Wang and R Yang and P Xiao and FJ Ke and CS Lu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10377-10383 (2021). (DOI: 10.1039/d1cp00741f) (abstract)
High-rate nanofluidic energy absorption in porous zeolitic frameworks, YT Sun and SMJ Rogge and A Lamaire and S Vandenbrande and J Wieme and CR Siviour and V Van Speybroeck and JC Tan, NATURE MATERIALS, 20, 1015-+ (2021). (DOI: 10.1038/s41563-021-00977-6) (abstract)
Encapsulating aluminum nanoparticles into carbon nanotubes for combustion: a molecular dynamics study, L Song and FQ Zhao and SY Xu and XH Ju, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11886-11892 (2021). (DOI: 10.1039/d1cp01135a) (abstract)
Grain size-dependent energy partition in phase transition of NiTi shape memory alloys studied by molecular dynamics simulation, K Nie and MP Li and WP Wu and QP Sun, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 221, 31-41 (2021). (DOI: 10.1016/j.ijsolstr.2020.02.027) (abstract)
An arbitrary Lagrangian Eulerian smoothed particle hydrodynamics (ALE- SPH) method with a boundary volume fraction formulation for fluid- structure interaction, B Jacob and B Drawert and TM Yi and L Petzold, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 128, 274-289 (2021). (DOI: 10.1016/j.enganabound.2021.04.006) (abstract)
Molecular dynamics simulation study on the effect of perfluorosulfonic acid side chains on oxygen permeation in hydrated ionomers of PEMFCs, SH Kwon and H Kang and YJ Sohn and J Lee and S Shim and SG Lee, SCIENTIFIC REPORTS, 11, 8702 (2021). (DOI: 10.1038/s41598-021-87570-8) (abstract)
Nanoconfinement between Graphene Walls Suppresses the Near-Wall Diffusion of the Ionic Liquid BMIMPF6, C Shao and WL Ong and J Shiomi and AJH McGaughey, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 4527-4535 (2021). (DOI: 10.1021/acs.jpcb.1c02562) (abstract)
Repairable Characteristic of Zn4Sb3 and Its Influence on Thermoelectric Performance, JP Lin and YH Hu and LJ Pan and K Xie and LZ Ma and SL Zhang and Z Wang and M Lu and GJ Qiao, ACS APPLIED ENERGY MATERIALS, 4, 5332-5338 (2021). (DOI: 10.1021/acsaem.1c00865) (abstract)
Energy absorption mechanisms of nanoscopic multilayer structures under ballistic impact loading, MAN Dewapriya and RE Miller, COMPUTATIONAL MATERIALS SCIENCE, 195, 110504 (2021). (DOI: 10.1016/j.commatsci.2021.110504) (abstract)
A molecular dynamics study on the interfacial properties of millerite, MH Anvari and P Choi and QX Liu, JOURNAL OF MOLECULAR LIQUIDS, 334, 116031 (2021). (DOI: 10.1016/j.molliq.2021.116031) (abstract)
Tuning the permeability of regular polymeric networks by the cross-link ratio, S Milster and WK Kim and M Kanduc and J Dzubiella, JOURNAL OF CHEMICAL PHYSICS, 154, 154902 (2021). (DOI: 10.1063/5.0045675) (abstract)
A hybrid topological and shape-matching approach for structure analysis, A Goswami and JK Singh, JOURNAL OF CHEMICAL PHYSICS, 154, 154502 (2021). (DOI: 10.1063/5.0046419) (abstract)
Solid solution hardening in CrMnFeCoNi-based high entropy alloy systems studied by a combinatorial approach, T Keil and D Utt and E Bruder and A Stukowski and K Albe and K Durst, JOURNAL OF MATERIALS RESEARCH, 36, 2558-2570 (2021). (DOI: 10.1557/s43578-021-00205-6) (abstract)
Penetration resistance and mechanical properties of graphene oxide/epoxy resin-A molecular dynamics investigation, SX Ren and QS Yang and JJ Shang, POLYMER COMPOSITES, 42, 3644-3653 (2021). (DOI: 10.1002/pc.26085) (abstract)
Molecular Dynamics Simulation on Cutting Mechanism in the Hybrid Machining Process of Single-Crystal Silicon, CL Liu and WB He and JN Chu and JG Zhang and X Chen and JF Xiao and JF Xu, NANOSCALE RESEARCH LETTERS, 16, 66 (2021). (DOI: 10.1186/s11671-021-03526-x) (abstract)
Analytical model of the network topology and rigidity of calcium aluminosilicate glasses, K Yang and YS Hu and Z Li and NMA Krishnan and MM Smedskjaer and CG Hoover and JC Mauro and G Sant and M Bauchy, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 3947-3962 (2021). (DOI: 10.1111/jace.17781) (abstract)
How real are liquid groundstates? Ultra-fast crystal growth and the susceptibility of energy minima in liquids, G Sun and P Harrowell, JOURNAL OF CHEMICAL PHYSICS, 154, 154503 (2021). (DOI: 10.1063/5.0049009) (abstract)
Dynamical properties of different models of elastic polymer rings: Confirming the link between deformation and fragility, N Gnan and F Camerin and G Del Monte and A Ninarello and E Zaccarelli, JOURNAL OF CHEMICAL PHYSICS, 154, 154901 (2021). (DOI: 10.1063/5.0041264) (abstract)
Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics, F Saiz and Y Karaaslan and R Rurali and C Sevik, JOURNAL OF APPLIED PHYSICS, 129, 155105 (2021). (DOI: 10.1063/5.0046823) (abstract)
A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll, ML Pereira and WF da Cunha and DS Galvao and LA Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 9089-9095 (2021). (DOI: 10.1039/d0cp06613c) (abstract)
Structure factor lineshape model gives approximate nanoscale size of polar aggregates in the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethylsulfonyl)imide, RA Wheeler and EE Dalbey, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 9061-9064 (2021). (DOI: 10.1039/d0cp04907g) (abstract)
Computational approaches to dissociative chemisorption on metals: towards chemical accuracy, GJ Kroes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 8962-9048 (2021). (DOI: 10.1039/d1cp00044f) (abstract)
Rotational Dynamics of Water at the Phospholipid Bilayer Depending on the Head Groups Studied by Molecular Dynamics Simulations, Y Higuchi and Y Asano and T Kuwahara and M Hishida, LANGMUIR, 37, 5329-5338 (2021). (DOI: 10.1021/acs.langmuir.1c00417) (abstract)
Atomistic Insight into the Effects of Depositional Nanoparticle on Nanoscale Liquid Film Evaporation, L Wu and W Shao and Q Cao and Z Cui, LANGMUIR, 37, 5202-5212 (2021). (DOI: 10.1021/acs.langmuir.1c00149) (abstract)
Atomistic aspects of the temperature effect on fracture toughness of a silicon single crystal, GH Lee and SM Na and YJ Chung and HG Beom, COMPUTATIONAL MATERIALS SCIENCE, 195, 110489 (2021). (DOI: 10.1016/j.commatsci.2021.110489) (abstract)
Surface stress of gold nanoparticles revisited, D Holec and L Lofler and GA Zickler and D Vollath and FD Fischer, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 224, 111044 (2021). (DOI: 10.1016/j.ijsolstr.2021.111044) (abstract)
Investigation of water bubble nucleation by using molecular dynamics simulation, YJ Chen and XJ Chen and B Yu and WJ Zhou and Q Cao and WQ Tao, JOURNAL OF MOLECULAR LIQUIDS, 334, 116037 (2021). (DOI: 10.1016/j.molliq.2021.116037) (abstract)
viewSq, a Visual Molecular Dynamics (VMD) module for calculating, analyzing, and visualizing X-ray and neutron structure factors from atomistic simulations, T Mackoy and B Kale and ME Papka and RA Wheeler, COMPUTER PHYSICS COMMUNICATIONS, 264, 107881 (2021). (DOI: 10.1016/j.cpc.2021.107881) (abstract)
Slow surface diffusion on Cu substrates in Li metal batteries, IT Roe and SK Schnell, JOURNAL OF MATERIALS CHEMISTRY A, 9, 11042-11048 (2021). (DOI: 10.1039/d1ta02300d) (abstract)
Observation of electric-dipole transitions in the laser-cooling candidate Th- and its application for cooling antiprotons, RL Tang and R Si and ZJ Fei and XX Fu and YZ Lu and T Brage and HT Liu and CY Chen and CG Ning, PHYSICAL REVIEW A, 103, 042817 (2021). (DOI: 10.1103/PhysRevA.103.042817) (abstract)
Molecular dynamics simulation of microstructure evolution during the fracture of nano-twinned, YH Zhu and XW Hu and YS Ni, ENGINEERING FRACTURE MECHANICS, 248, 107743 (2021). (DOI: 10.1016/j.engfracmech.2021.107743) (abstract)
Reduced phase stability and faster formation/dissociation kinetics in confined methane hydrate, DL Jin and B Coasne, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2024025118 (2021). (DOI: 10.1073/pnas.2024025118) (abstract)
The role of annealing in determining the yielding behavior of glasses under cyclic shear deformation, H Bhaumik and G Foffi and S Sastry, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2100227118 (2021). (DOI: 10.1073/pnas.2100227118) (abstract)
The {10(1)over-bar2} non-cozone twin-twin interactions in Mg: A stability and mobility study using 3-D atomistic simulations, K Dang and CN Tome and L Capolungo, SCRIPTA MATERIALIA, 200, 113913 (2021). (DOI: 10.1016/j.scriptamat.2021.113913) (abstract)
A Data-Driven Hydrophobicity Scale for Predicting Liquid-Liquid Phase Separation of Proteins, T Dannenhoffer-Lafage and RB Best, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 4046-4056 (2021). (DOI: 10.1021/acs.jpcb.0c11479) (abstract)
Atomistic Insights into the Effects of Doping and Vacancy Clustering on Li-Ion Conduction in the Li3OCl Antiperovskite Solid Electrolyte, MJ Clarke and JA Dawson and TJ Mays and MS Islam, ACS APPLIED ENERGY MATERIALS, 4, 5094-5100 (2021). (DOI: 10.1021/acsaem.1c00656) (abstract)
Effects of high entropy and twin boundary on the nanoindentation of CoCrNiFeMn high-entropy alloy: A molecular dynamics study, SY Shuang and SJ Lu and B Zhang and C Bao and QH Kan and GZ Kang and X Zhang, COMPUTATIONAL MATERIALS SCIENCE, 195, 110495 (2021). (DOI: 10.1016/j.commatsci.2021.110495) (abstract)
Thermal behaviour during initial stages of graphene oxidation: Implications for reaction kinetics and mechanisms, KJ Li and R Khanna and H Zhang and SF Ma and Z Liang and GY Li and M Barati and JL Zhang, CHEMICAL ENGINEERING JOURNAL, 421, 129742 (2021). (DOI: 10.1016/j.cej.2021.129742) (abstract)
Study on displacement cascade and tensile simulation by molecular dynamics: Formation and properties of point defects, PD Lin and JF Nie and MD Liu, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 35, 2150140 (2021). (DOI: 10.1142/S021797922150140X) (abstract)
The role of shear deformation in pure tungsten: Mechanical properties and micro-mechanism, P Li and JJ Shu and LS Wang and M Meng and KM Xue, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 35, 2150142 (2021). (DOI: 10.1142/S0217979221501423) (abstract)
Exploring Energy Landscapes of Intrinsically Disordered Proteins: Insights into Functional Mechanisms, AB Oliveira and XC Lin and P Kulkarni and JN Onuchic and S Roy and VBP Leite, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3178-3187 (2021). (DOI: 10.1021/acs.jctc.1c00027) (abstract)
Crystallographic orientation dependent of blisters formation on tungsten surface exposed to helium ions, MX Zhang and JT Zhao and X Meng and ZH Chen and Q Wang and XC Guan and TS Wang, JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 58, 1071-1078 (2021). (DOI: 10.1080/00223131.2021.1911872) (abstract)
Formation and topological structure of three-dimensional disordered graphene networks, YC Wang and YB Zhu and HA Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10290-10302 (2021). (DOI: 10.1039/d1cp00617g) (abstract)
Investigation of Grain Boundary Influence on the Thermodynamic Phase Stability of Nanocrystalline Iron by Using the Molecular Dynamics Simulation Method, J Alizadeh and A Salati and MRE Fordoei and M Panjepour, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 30, 4681-4690 (2021). (DOI: 10.1007/s11665-021-05743-y) (abstract)
GPU-accelerated molecular dynamics: State-of-art software performance and porting from Nvidia CUDA to AMD HIP, N Kondratyuk and V Nikolskiy and D Pavlov and V Stegailov, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 35, 312-324 (2021). (DOI: 10.1177/10943420211008288) (abstract)
The effect of heating rate on the sintering of aluminum nanospheres, J Jiang and PW Chen and JL Qiu and WF Sun and SA Chizhik and AA Makhaniok and GB Melnikova and TA Kuznetsova, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11684-11697 (2021). (DOI: 10.1039/d0cp06669a) (abstract)
Bias free multiobjective active learning for materials design and discovery, KM Jablonka and GM Jothiappan and SF Wang and B Smit and B Yoo, NATURE COMMUNICATIONS, 12, 2312 (2021). (DOI: 10.1038/s41467-021-22437-0) (abstract)
Investigation of nano-droplet wetting states on array micro-structured surfaces with different gravity, B Xu and CC Zhang and ZQ Chen and Y Yang and Q Cao, COMPUTERS & FLUIDS, 222, 104936 (2021). (DOI: 10.1016/j.compfluid.2021.104936) (abstract)
Self-Assembly of a Linear Alkylamine Bilayer around a Cu Nanocrystal: Molecular Dynamics, TY Yan and KA Fichthorn, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 4178-4186 (2021). (DOI: 10.1021/acs.jpcb.1c02043) (abstract)
Force Fields for Molecular Modeling of Sarin and its Simulants: DMMP and DIMP, A Emelianova and EA Basharova and AL Kolesnikov and EV Arribas and EV Ivanova and GY Gor, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 4086-4098 (2021). (DOI: 10.1021/acs.jpcb.0c10505) (abstract)
Criticality in sheared, disordered solids. I. Rate effects in stress and diffusion, JT Clemmer and KM Salerno and MO Robbins, PHYSICAL REVIEW E, 103, 042605 (2021). (DOI: 10.1103/PhysRevE.103.042605) (abstract)
Criticality in sheared, disordered solids. II. Correlations in avalanche dynamics, JT Clemmer and KM Salerno and MO Robbins, PHYSICAL REVIEW E, 103, 042606 (2021). (DOI: 10.1103/PhysRevE.103.042606) (abstract)
Molecular dynamic simulations evaluating the effect of the stacking fault energy on defect formations in face-centered cubic metals subjected to high-energy particle irradiation, S Terayama and Y Iwase and S Hayakawa and T Okita and M Itakura and K Suzuki, COMPUTATIONAL MATERIALS SCIENCE, 195, 110479 (2021). (DOI: 10.1016/j.commatsci.2021.110479) (abstract)
Elastic and plastic deformation behavior of helium nano-bubbled single crystal copper: An atomistic simulation study, A Neogi and H Askari and N Abdolrahim, JOURNAL OF NUCLEAR MATERIALS, 552, 152988 (2021). (DOI: 10.1016/j.jnucmat.2021.152988) (abstract)
Simulation of pyrolysis of crosslinked epoxy resin using ReaxFF molecular dynamics, G Li and P Hu and W Luo and JZ Zhang and HH Yu and FL Chen and FZ Zhang, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1200, 113240 (2021). (DOI: 10.1016/j.comptc.2021.113240) (abstract)
Pressure effect on diffusion of carbon at the 85.91 degrees < 100 > symmetric tilt grain boundary of alpha-iron, MM Rahman and F El- Mellouhi and O Bouhali and CS Becquart and N Mousseau, PHYSICAL REVIEW MATERIALS, 5, 043605 (2021). (DOI: 10.1103/PhysRevMaterials.5.043605) (abstract)
Exploring the different roles of graphene and its derivatives as nano- additives at amorphous carbon surface through reactive molecular dynamics approach, X Li and DK Zhang and KR Lee, COMPUTATIONAL MATERIALS SCIENCE, 195, 110499 (2021). (DOI: 10.1016/j.commatsci.2021.110499) (abstract)
Atomistic insights into heterogeneous reaction of hydrogen peroxide on mineral oxide particles, SD Yuan and SS Liu and XY Wang and H Zhang and SL Yuan, APPLIED SURFACE SCIENCE, 556, 149707 (2021). (DOI: 10.1016/j.apsusc.2021.149707) (abstract)
Designing high thermal conductivity of polydimethylsiloxane filled with hybrid h-BN/MoS2 via molecular dynamics simulation, YF Wang and ZC Chang and K Gao and ZW Li and GY Hou and J Liu and LQ Zhang, POLYMER, 224, 123697 (2021). (DOI: 10.1016/j.polymer.2021.123697) (abstract)
Efficient separation of small organic contaminants in water using functionalized nanoporous graphene membranes: Insights from molecular dynamics simulations, J Yang and ZQ Shen and JL He and Y Li, JOURNAL OF MEMBRANE SCIENCE, 630, 119331 (2021). (DOI: 10.1016/j.memsci.2021.119331) (abstract)
Effects of initial temperature on the damage of GaN during nanogrinding, CY Zhang and XG Guo and S Yuan and ZG Dong and RK Kang, APPLIED SURFACE SCIENCE, 556, 149771 (2021). (DOI: 10.1016/j.apsusc.2021.149771) (abstract)
Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamics, V Lenzi and A Cavaleiro and F Fernandes and L Marques, APPLIED SURFACE SCIENCE, 556, 149738 (2021). (DOI: 10.1016/j.apsusc.2021.149738) (abstract)
Energy storage and dissipation of elastic-plastic deformation under shock compression: Simulation and Analysis, QL Xiong and ZH Li and T Shimada and T Kitamura, MECHANICS OF MATERIALS, 158, 103876 (2021). (DOI: 10.1016/j.mechmat.2021.103876) (abstract)
Characterization of mechanical properties and failure of potassium dihydrogen phosphate under mechanical stressing, SY Yang and LC Zhang, CERAMICS INTERNATIONAL, 47, 15875-15882 (2021). (DOI: 10.1016/j.ceramint.2021.02.162) (abstract)
Atomistic simulation of amorphization during AlN nanoindentation, X Luo and ZB Zhang and YN Xiong and Y Shu and JZ He and KH Zheng and Y Bao and HM Urbassek, CERAMICS INTERNATIONAL, 47, 15968-15978 (2021). (DOI: 10.1016/j.ceramint.2021.02.171) (abstract)
Hydrogen effects on the mechanical behaviour and deformation mechanisms of inclined twin boundaries, JQ Li and LQ Pei and C Lu and A Godbole and G Michal, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 16127-16140 (2021). (DOI: 10.1016/j.ijhydene.2021.02.020) (abstract)
Microphase separation of stimuli-responsive interpenetrating network microgels investigated by scattering methods, EY Kozhunova and VY Rudyak and X Li and M Shibayama and GS Peters and OV Vyshivannaya and IR Nasimova and AV Chertovich, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 597, 297-305 (2021). (DOI: 10.1016/j.jcis.2021.03.178) (abstract)
Anisotropic crack propagation and self-healing mechanism of freestanding black phosphorus nanosheets, TX Bui and TH Fang and CI Lee, NANOTECHNOLOGY, 32, 165704 (2021). (DOI: 10.1088/1361-6528/abd9f0) (abstract)
Adsorption space for microporous polymers with diverse adsorbate species, DM Anstine and D Tang and DS Sholl and CM Colina, NPJ COMPUTATIONAL MATERIALS, 7, 53 (2021). (DOI: 10.1038/s41524-021-00522-8) (abstract)
Superlubricity under ultrahigh contact pressure enabled by partially oxidized black phosphorus nanosheets, XY Ren and X Yang and GX Xie and F He and R Wang and CH Zhang and D Guo and JB Luo, NPJ 2D MATERIALS AND APPLICATIONS, 5, 44 (2021). (DOI: 10.1038/s41699-021-00225-0) (abstract)
Uncertainty and anharmonicity in thermally activated dynamics, TD Swinburne, COMPUTATIONAL MATERIALS SCIENCE, 193, 110256 (2021). (DOI: 10.1016/j.commatsci.2020.110256) (abstract)
Self-Assembly of MoS2 Monolayer Sheets by Desulfurization, PQ Cao and JY Wu, LANGMUIR, 37, 4971-4983 (2021). (DOI: 10.1021/acs.langmuir.1c00369) (abstract)
Paramagnetic Intrinsic Point Defects in Alkali Phosphate Glasses: Unraveling the P-3 Center Origin and Local Environment Effects, L Giacomazzi and NS Shcheblanov and L Martin-Samos and ME Povarnitsyn and S Kohara and M Valant and N Richard and N Ollier, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 8741-8751 (2021). (DOI: 10.1021/acs.jpcc.0c11281) (abstract)
Enhanced ductility in Cu64Zr36 metallic glasses induced by prolonged low-energy ion irradiation: A molecular dynamics study, BD Zhu and MS Huang and ZH Li and J Du and YZ Sun and MR He and YX Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 873, 159785 (2021). (DOI: 10.1016/j.jallcom.2021.159785) (abstract)
Pressure- and temperature-dependent physical metallurgy in a face- centered cubic NiCoFeCrMn high entropy alloy and its subsystems, ML Ali and E Haque and MZ Rahaman, JOURNAL OF ALLOYS AND COMPOUNDS, 873, 159843 (2021). (DOI: 10.1016/j.jallcom.2021.159843) (abstract)
Understanding and Characterizing the Drug Sorption to PVC and PE Materials, M Sahnoune and N Tokhadze and J Devemy and A Dequidt and F Goujon and P Chennell and V Sautou and P Malfreyt, ACS APPLIED MATERIALS & INTERFACES, 13, 18594-18603 (2021). (DOI: 10.1021/acsami.1c03284) (abstract)
Micro-mechanical response of ultrafine grain and nanocrystalline tantalum, W Yang and CJ Ruestes and ZZ Li and OT Abad and TG Langdon and B Heiland and M Koch and E Arzt and MA Meyers, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 12, 1804-1815 (2021). (DOI: 10.1016/j.jmrt.2021.03.080) (abstract)
Role of High-Index Facet Cu(711) Surface in Controlling the C2 Selectivity for CO2 Reduction Reaction-A DFT Study, CC Chang and MS Ku, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 10919-10925 (2021). (DOI: 10.1021/acs.jpcc.1c00297) (abstract)
New interaction potentials for alkaline earth silicate and borate glasses, YT Shih and S Sundararaman and S Ispas and LP Huang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 565, 120853 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120853) (abstract)
Molecular dynamics simulations of interaction and very first step oxidation in the surface of ferritic Fe-Cr alloy, YS Zhang and ZB Ma and WH Wang and K Li and YT Li and W Yang, COMPUTATIONAL MATERIALS SCIENCE, 195, 110500 (2021). (DOI: 10.1016/j.commatsci.2021.110500) (abstract)
High shock resistance and self-healing ability of graphene/nanotwinned Cu nanolayered composites, C Zhang and A Godbole and G Michal and C Lu, JOURNAL OF ALLOYS AND COMPOUNDS, 860, 158435 (2021). (DOI: 10.1016/j.jallcom.2020.158435) (abstract)
Small uranium and oxygen interstitial clusters in UO2: An empirical potential study, XY Liu and DA Andersson, JOURNAL OF NUCLEAR MATERIALS, 547, 152783 (2021). (DOI: 10.1016/j.jnucmat.2021.152783) (abstract)
Significantly improved interfacial shear strength in graphene/copper nanocomposite via wrinkles and functionalization: A molecular dynamics study, SY Zhao and YY Zhang and J Yang and S Kitipornchai, CARBON, 174, 335-344 (2021). (DOI: 10.1016/j.carbon.2020.12.026) (abstract)
Spontaneous Pattern Growth on Chocolate Surface: Simulations and Experiments, J Delgado and C Ferreiro-Cordova and A Gil-Villegas, FRONTIERS IN PHYSICS, 9, 643355 (2021). (DOI: 10.3389/fphy.2021.643355) (abstract)
Structural Transformation from Low-Coordinated Oxides to High- Coordinated Oxides during the Oxidation of Cu Nanoparticles, YJ Ma and XF Zhang and PR Zheng and EL Ni and YF Wang and YY Jiang and H Li, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 8759-8766 (2021). (DOI: 10.1021/acs.jpcc.1c00157) (abstract)
Molecular dynamics simulation of fluid flow through nanochannels consisting of different superhydrophobic patterns, A Shadloo-Jahromi and M Kharati-Koopaee and O Bavi, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 124, 105278 (2021). (DOI: 10.1016/j.icheatmasstransfer.2021.105278) (abstract)
MAELAS: MAgneto-ELAStic properties calculation via computational high- throughput approach, P Nieves and S Arapan and SH Zhang and AP Kadzielawa and R Zhang and D Legut, COMPUTER PHYSICS COMMUNICATIONS, 264, 107964 (2021). (DOI: 10.1016/j.cpc.2021.107964) (abstract)
Factors controlling segregation tendency of solute Ti, Ag and Ta into different symmetrical tilt grain boundaries of tungsten: First- principles and experimental study, AT AlMotasem and T Huminiuc and T Polcar, ACTA MATERIALIA, 211, 116868 (2021). (DOI: 10.1016/j.actamat.2021.116868) (abstract)
Excitations of atomic vibrations in amorphous solids, L Wan, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 155401 (2021). (DOI: 10.1088/1361-648X/abdd61) (abstract)
Cation folding and the thermal stability limit of the ionic liquid BMIM+BF4- under total vacuum, JA Arroyo-Valdez and G Viramontes- Gamboa and R Guerra-Gonzalez and M Ramos-Estrada and E Lima and JL Rivera, RSC ADVANCES, 11, 12951-12960 (2021). (DOI: 10.1039/d1ra00741f) (abstract)
Investigating size effects in graphene-BN hybrid monolayers: a combined density functional theory-molecular dynamics study, IS Oliveira and JS Lima and A Freitas and CG Bezerra and S Azevedo and LD Machado, RSC ADVANCES, 11, 12595-12606 (2021). (DOI: 10.1039/d1ra00316j) (abstract)
A systematic approach to generating accurate neural network potentials: the case of carbon, Y Shaidu and E Kucukbenli and R Lot and F Pellegrini and E Kaxiras and S de Gironcoli, NPJ COMPUTATIONAL MATERIALS, 7, 52 (2021). (DOI: 10.1038/s41524-021-00508-6) (abstract)
Inclination-governed deformation of dislocation-type grain boundaries, Q Zhu and QS Huang and HF Zhou and JW Wang, JOURNAL OF MATERIALS RESEARCH, 36, 1306-1315 (2021). (DOI: 10.1557/s43578-021-00191-9) (abstract)
Granular flow on a rotating and gravitating elliptical body, K Gaurav and D Banik and I Sharma and P Dutt, JOURNAL OF FLUID MECHANICS, 916, A40 (2021). (DOI: 10.1017/jfm.2021.248) (abstract)
Continuous gas-phase synthesis of core-shell nanoparticles via surface segregation, M Snellman and N Eom and M Ek and ME Messing and K Deppert, NANOSCALE ADVANCES, 3, 3041-3052 (2021). (DOI: 10.1039/d0na01061h) (abstract)
Thermodynamic, transport, and structural properties of hydrophobic deep eutectic solvents composed of tetraalkylammonium chloride and decanoic acid, HS Salehi and AT Celebi and TJH Vlugt and OA Moultos, JOURNAL OF CHEMICAL PHYSICS, 154, 144502 (2021). (DOI: 10.1063/5.0047369) (abstract)
The virtual physiological human gets nerves! How to account for the action of the nervous system in multiphysics simulations of human organs, A Alexiadis and MJH Simmons and K Stamatopoulos and HK Batchelor and I Moulitsas, JOURNAL OF THE ROYAL SOCIETY INTERFACE, 18, 20201024 (2021). (DOI: 10.1098/rsif.2020.1024) (abstract)
Multilevel summation for periodic electrostatics using B-splines, H Kaya and DJ Hardy and RD Skeel, JOURNAL OF CHEMICAL PHYSICS, 154, 144105 (2021). (DOI: 10.1063/5.0040925) (abstract)
Multi-ring configurations and penetration of linear chains into rings on bonded ring systems and polycatenanes in linear chain matrices, K Hagita and T Murashima, POLYMER, 223, 123705 (2021). (DOI: 10.1016/j.polymer.2021.123705) (abstract)
Spatial segregation of mixed-sized counterions in dendritic polyelectrolytes, JS Klos and J Paturej, SCIENTIFIC REPORTS, 11, 8108 (2021). (DOI: 10.1038/s41598-021-87448-9) (abstract)
Effect of crystallographic orientation on mechanical properties of single-crystal CoCrFeMnNi high-entropy alloy, YM Qi and HM Xu and TW He and ML Feng, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 814, 141196 (2021). (DOI: 10.1016/j.msea.2021.141196) (abstract)
Effect of Chain Polydispersity on the Elasticity of Disordered Polymer Networks, V Sorichetti and A Ninarello and JM Ruiz-Franco and V Hugouvieux and W Kob and E Zaccarelli and L Rovigatti, MACROMOLECULES, 54, 3769-3779 (2021). (DOI: 10.1021/acs.macromol.1c00176) (abstract)
Implicit Side-Chain Model and Experimental Characterization of Bottlebrush Block Copolymer Solution Assembly, TY Pan and BB Patel and DJ Walsh and S Dutta and D Guironnet and Y Diao and CE Sing, MACROMOLECULES, 54, 3620-3633 (2021). (DOI: 10.1021/acs.macromol.1c00336) (abstract)
Air mediates the impact of a compliant hemisphere on a rigid smooth surface, SQ Zheng and S Dillavou and JM Kolinski, SOFT MATTER, 17, 3813-3819 (2021). (DOI: 10.1039/d0sm02163f) (abstract)
Phase mechanics of colloidal gels: osmotic pressure drives non- equilibrium phase separation, LC Johnson and RN Zia, SOFT MATTER, 17, 3784-3797 (2021). (DOI: 10.1039/d0sm02180f) (abstract)
A theoretical probe into the effects of material and operational variables on water purification with zeolite membranes, SSM Khadem and AH Mashhadzadeh and S Habibzadeh and MT Munir and EC Lima and MR Saeb, MICROPOROUS AND MESOPOROUS MATERIALS, 320, 111070 (2021). (DOI: 10.1016/j.micromeso.2021.111070) (abstract)
Molecular dynamics and experimental study on the adhesion mechanism of polyvinyl alcohol (PVA) fiber in alkali-activated slag/fly ash, SZ Zhang and E Duque-Redondo and A Kostiuchenko and JS Dolado and G Ye, CEMENT AND CONCRETE RESEARCH, 145, 106452 (2021). (DOI: 10.1016/j.cemconres.2021.106452) (abstract)
Experimentally Driven Automated Machine-Learned Interatomic Potential for a Refractory Oxide, G Sivaraman and L Gallington and AN Krishnamoorthy and M Stan and G Csanyi and A Vazquez-Mayagoitia and CJ Benmore, PHYSICAL REVIEW LETTERS, 126, 156002 (2021). (DOI: 10.1103/PhysRevLett.126.156002) (abstract)
Molecular dynamic study for concentration-dependent volume relaxation of vacancy, Z Cui and XJ Fan and GQ Zhang, MICROELECTRONICS RELIABILITY, 120, 114127 (2021). (DOI: 10.1016/j.microrel.2021.114127) (abstract)
Quantized aging mode in metallic glass-forming liquids, YJ Lu and CC Guo and HS Huang and A Gao and R Qin and WH Wang, ACTA MATERIALIA, 211, 116873 (2021). (DOI: 10.1016/j.actamat.2021.116873) (abstract)
Universal prediction of strain footprints via simulation, statistics, and machine learning: low-Sigma grain boundaries, MT Curnan and WA Saidi and JC Yang and JW Han, ACTA MATERIALIA, 211, 116850 (2021). (DOI: 10.1016/j.actamat.2021.116850) (abstract)
Deformation and ductile fracture of nanocrystalline gold ultrathin nanoribbon: Width effect, JL Liu and XF Fan and YF Shi and DJ Singh and WT Zheng, FATIGUE & FRACTURE OF ENGINEERING MATERIALS & STRUCTURES, 44, 1850-1861 (2021). (DOI: 10.1111/ffe.13469) (abstract)
Comparative first principles-based molecular dynamics study of catalytic mechanism and reaction energetics of water oxidation reaction on 2D-surface, A Priyadarsini and BS Mallik, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 1138-1149 (2021). (DOI: 10.1002/jcc.26528) (abstract)
Tunable lattice distortion in MgCoNiCuZnO5 entropy-stabilized oxide, J Kaufman and K Esfarjani, JOURNAL OF MATERIALS RESEARCH, 36, 1615-1623 (2021). (DOI: 10.1557/s43578-021-00198-2) (abstract)
Surface free energy of diamond nanocrystals - a molecular dynamics study of its size dependence, K Skrobas and K Stefanska-Skrobas and S Stelmakh and S Gierlotka and B Palosz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 11075-11081 (2021). (DOI: 10.1039/d1cp00282a) (abstract)
Timely and atomic-resolved high-temperature mechanical investigation of ductile fracture and atomistic mechanisms of tungsten, JF Zhang and YR Li and XC Li and YD Zhai and Q Zhang and DF Ma and SC Mao and QS Deng and ZP Li and XQ Li and XD Wang and YN Liu and Z Zhang and XD Han, NATURE COMMUNICATIONS, 12, 2218 (2021). (DOI: 10.1038/s41467-021-22447-y) (abstract)
Reactive and electron force field molecular dynamics simulations of electric field assisted ethanol oxidation reactions, XZ Jiang and KH Luo, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 38, 6605-6613 (2021). (DOI: 10.1016/j.proci.2020.06.318) (abstract)
Kerogen Swelling in Light Hydrocarbon Gases and Liquids and Validity of Schroeder's Paradox, Z Li and J Yao and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 8137-8147 (2021). (DOI: 10.1021/acs.jpcc.0c10362) (abstract)
Exploring the effect of temperature on microscopic heat transfer of liquid organics by molecular dynamics simulations, WQ Liu and F Yang and YC Jiao and H Yuan and H Zhou, JOURNAL OF MOLECULAR STRUCTURE, 1237, 130383 (2021). (DOI: 10.1016/j.molstruc.2021.130383) (abstract)
Thermal transport in pristine and defective two-dimensional polyaniline (C3N), X Wu and Q Han, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 173, 121235 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121235) (abstract)
Role of solvation site segmental dynamics on ion transport in ethylene- oxide based side-chain polymer electrolytes, P Bennington and CT Deng and D Sharon and MA Webb and JJ de Pablo and PF Nealey and SN Patel, JOURNAL OF MATERIALS CHEMISTRY A, 9, 9937-9951 (2021). (DOI: 10.1039/d1ta00899d) (abstract)
Using irradiation-induced defects as pinning sites to minimize self- alignment in twisted bilayer graphene, D Chen and L Shao, APPLIED PHYSICS LETTERS, 118, 151602 (2021). (DOI: 10.1063/5.0039703) (abstract)
Mechanical properties of chitin polymorphs: A computational study, AR Wei and JM Fu and FL Guo, JOURNAL OF MATERIALS SCIENCE, 56, 12048-12058 (2021). (DOI: 10.1007/s10853-021-06086-8) (abstract)
Deformation mechanisms of Inconel-718 at the nanoscale by molecular dynamics, A Faiyad and MAM Munshi and MM Islam and S Saha, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10650-10661 (2021). (DOI: 10.1039/d0cp06614a) (abstract)
A Transferable Force Field for Predicting Adsorption and Diffusion of Hydrocarbons and Small Molecules in Silica Zeolites with Coupled-Cluster Accuracy, JM Findley and SE Boulfelfel and HJ Fang and G Muraro and PI Ravikovitch and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 8418-8429 (2021). (DOI: 10.1021/acs.jpcc.1c00943) (abstract)
Hypersonic impact properties of pristine and hybrid single and multi- layer C3N and BC3 nanosheets, F Molaei and KE Eshkalak and S Sadeghzadeh and H Siavoshi, SCIENTIFIC REPORTS, 11, 7972 (2021). (DOI: 10.1038/s41598-021-86537-z) (abstract)
Molecular dynamics simulation of the effect of wax molecules on methane hydrate formation, QY Liao and BH Shi and S Li and SF Song and YC Chen and JJ Zhang and HY Yao and QP Li and J Gong, FUEL, 297, 120778 (2021). (DOI: 10.1016/j.fuel.2021.120778) (abstract)
Molecular Packing in the Active Layers of Organic Solar Cells Based on Non-Fullerene Acceptors: Impact of Isomerization on Charge Transport, Exciton Dissociation, and Nonradiative Recombination, G Kupgan and XK Chen and JL Bredas, ACS APPLIED ENERGY MATERIALS, 4, 4002-4011 (2021). (DOI: 10.1021/acsaem.1c00375) (abstract)
Microscopic Mechanism of the Large Electrocaloric Effect in Vinylidene Difluoride-Based, VI Sultanov and VV Atrazhev and DV Dmitriev and NS Erikhman and DU Furrer and SF Burlatsky, MACROMOLECULES, 54, 3744-3754 (2021). (DOI: 10.1021/acs.macromol.0c02465) (abstract)
Modulation of Interfacial Thermal Transport between Fumed Silica Nanoparticles by Surface Chemical Functionalization for Advanced Thermal Insulation, T Kodama and N Shinohara and SW Hung and B Xu and M Obori and D Suh and J Shiomi, ACS APPLIED MATERIALS & INTERFACES, 13, 17404-17411 (2021). (DOI: 10.1021/acsami.0c11066) (abstract)
Disorder-induced expansion of silicate minerals arises from the breakage of weak topological constraints, NMA Krishnan and Y Le Pape and G Sant and M Bauchy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 564, 120846 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120846) (abstract)
Fracture fingerprint of polycrystalline C3N nanosheets: Theoretical basis, B Bagheri and MZ Dehaghani and ME Safa and P Zarrintaj and AH Mashhadzadeh and MR Ganjali and MR Saeb, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 106, 107899 (2021). (DOI: 10.1016/j.jmgm.2021.107899) (abstract)
The preparation, electrochemical properties, Na+ migration mechanism and kinetics of a new anode material Na4TiO(PO4)(2) with open framework for Na ion batteries, QY Wang and KS Dai and YT Xie and M Shui and J Shu, ELECTROCHIMICA ACTA, 381, 138272 (2021). (DOI: 10.1016/j.electacta.2021.138272) (abstract)
Multiple structural factors to influence the dynamics of icosahedral clusters in the Al90Sm10 super-cooled metallic liquid, X Luo and XG Zhang and SP Pan and XF Niu and JW Qiao and KK Song and WM Wang and JY Qin, JOURNAL OF NON-CRYSTALLINE SOLIDS, 565, 120848 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120848) (abstract)
Relationship of structure and mechanical property of silica with enhanced sampling and machine learning, YP Deng and T Du and H Li, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 3910-3920 (2021). (DOI: 10.1111/jace.17779) (abstract)
Tailoring Surface Self-Organization for Nanoscale Polygonal Morphology on Germanium, B Kamaliya and V Garg and ACY Liu and Y Chen and M Aslam and J Fu and RG Mote, ADVANCED MATERIALS, 33, 2008668 (2021). (DOI: 10.1002/adma.202008668) (abstract)
Hydrous Proton Transfer through Graphene Interlayer: An Extraordinary Mechanism under Magnifier, M Zakertabrizi and E Hosseini and AH Korayem and A Razmjou, ADVANCED MATERIALS TECHNOLOGIES, 6, 2001049 (2021). (DOI: 10.1002/admt.202001049) (abstract)
A molecular dynamics study on oxidation of aluminum hydride (AlH3)/hydroxyl-terminated polybutadiene (HTPB) solid fuel, MY Feng and HP Li and KH Luo, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 38, 4469-4476 (2021). (DOI: 10.1016/j.proci.2020.09.023) (abstract)
Control of the aqueous solubility of cellulose by hydroxyl group substitution and its effect on processing, CT O'Brien and T Virtanen and S Donets and J Jennings and O Guskova and AH Morrell and M Rymaruk and L Ruusuvirta and J Salmela and H Setala and JU Sommer and AJ Ryan and OO Mykhaylyk, POLYMER, 223, 123681 (2021). (DOI: 10.1016/j.polymer.2021.123681) (abstract)
ReaxFF molecular dynamics study on pyrolysis of bicyclic compounds for aviation fuel, A Lele and H Kwon and K Ganeshan and Y Xuan and ACT van Duin, FUEL, 297, 120724 (2021). (DOI: 10.1016/j.fuel.2021.120724) (abstract)
Mechanism of nanocrystallization temperature shifting during ion irradiation of metallic glasses, L Shao and D Chen and A Zare and DA Lucca, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 497, 28-33 (2021). (DOI: 10.1016/j.nimb.2021.03.012) (abstract)
Interaction energy between neuronal cell receptors and peptoid ligands, M Yasodharababu and SL Servoss and AK Nair, JOURNAL OF BIOMECHANICS, 121, 110381 (2021). (DOI: 10.1016/j.jbiomech.2021.110381) (abstract)
Contacts transition induced stiffening mechanism in CNT-network/epoxy composites, K Duan and SH Liu and XB Li and L Li and YJ Hu and XL Wang, CARBON, 178, 767-774 (2021). (DOI: 10.1016/j.carbon.2021.03.060) (abstract)
Atomic insights into the sintering process of polycyclic aromatic hydrocarbon clusters, DY Hou and QZ Chu and DP Chen and L Pascazio and M Kraft and XQ You, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 38, 1181-1188 (2021). (DOI: 10.1016/j.proci.2020.06.368) (abstract)
Accurate prediction of vacancy cluster structures and energetics in bcc transition metals, J Hou and YW You and XS Kong and J Song and CS Liu, ACTA MATERIALIA, 211, 116860 (2021). (DOI: 10.1016/j.actamat.2021.116860) (abstract)
Segmental Lennard-Jones interactions for semi-flexible polymer networks, C Floyd and A Chandresekaran and HR Ni and Q Ni and GA Papoian, MOLECULAR PHYSICS, 119, e1910358 (2021). (DOI: 10.1080/00268976.2021.1910358) (abstract)
Modeling the Structure and Dynamics of Lithium Borosilicate Glasses with Ab Initio Molecular Dynamics Simulations, T Ohkubo and S Urata and Y Imamura and T Taniguchi and N Ishioka and M Tanida and E Tsuchida and L Deng and JC Du, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 8080-8089 (2021). (DOI: 10.1021/acs.jpcc.1c00309) (abstract)
A discussion for the formation of cassie droplet on nanostructured surface using molecular dynamics simulation, D Niu and HT Gao and YY Yan, CASE STUDIES IN THERMAL ENGINEERING, 25, 100976 (2021). (DOI: 10.1016/j.csite.2021.100976) (abstract)
Effect of sink strength on coherency loss of precipitates in dilute Cu- base alloys during in situ ion irradiation, L Wang and D Martin and WY Chen and PM Baldo and MM Li and BD Wirth and SJ Zinkle, ACTA MATERIALIA, 210, 116812 (2021). (DOI: 10.1016/j.actamat.2021.116812) (abstract)
Sluggish diffusion in random equimolar FCC alloys, MS Daw and M Chandross, PHYSICAL REVIEW MATERIALS, 5, 043603 (2021). (DOI: 10.1103/PhysRevMaterials.5.043603) (abstract)
Atomistic Insights into H2O2 Direct Synthesis of Ni-Pt Nanoparticle Catalysts under Water Solvents by Reactive Molecular Dynamics Simulations, MJ Banisalman and HW Lee and H Koh and SS Han, ACS APPLIED MATERIALS & INTERFACES, 13, 17577-17585 (2021). (DOI: 10.1021/acsami.1c01947) (abstract)
Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional, PM Piaggi and AZ Panagiotopoulos and PG Debenedetti and R Car, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 3065-3077 (2021). (DOI: 10.1021/acs.jctc.1c00041) (abstract)
Indentation and scratching of iron by a rotating tool-a molecular dynamics study, IA Alhafez and CJ Ruestes and EM Bringa and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 194, 110445 (2021). (DOI: 10.1016/j.commatsci.2021.110445) (abstract)
Investigation of interface compatibility in stiff polymer/metal-organic frameworks, K Gao and X Guo and B Zheng and J Wang and L Wang, MATERIALS TODAY CHEMISTRY, 20, 100458 (2021). (DOI: 10.1016/j.mtchem.2021.100458) (abstract)
Understanding the Solution-Phase Growth of Cu and Ag Nanowires and Nanocubes from First Principles, KA Fichthorn and ZH Chen and ZF Chen and RM Rioux and MJ Kim and BJ Wiley, LANGMUIR, 37, 4419-4431 (2021). (DOI: 10.1021/acs.langmuir.1c00384) (abstract)
Efficient oxygen reduction reaction by a highly porous, nitrogen-doped carbon sphere electrocatalyst through space confinement effect in nanopores, ZY Mo and WY Yang and S Gao and JK Shang and YJ Ding and WZ Sun and Q Li, JOURNAL OF ADVANCED CERAMICS, 10, 714-728 (2021). (DOI: 10.1007/s40145-021-0466-1) (abstract)
Stress Relaxation Behaviors of Monocrystalline Silicon Coated with Amorphous SiO2 Film: A Molecular Dynamics Study, J Chen and L Fang and M Zhang and WX Peng and K Sun and J Han, ACTA MECHANICA SOLIDA SINICA, 34, 506-515 (2021). (DOI: 10.1007/s10338-021-00231-1) (abstract)
Evaluating the fire risk associated with cladding panels: An overview of fire incidents, policies, and future perspective in fire standards, ACY Yuen and TBY Chen and A Li and IMD Cordeiro and LZ Liu and HR Liu and ALP Lo and QN Chan and GH Yeoh, FIRE AND MATERIALS, 45, 663-689 (2021). (DOI: 10.1002/fam.2973) (abstract)
Nanoindentation of Nanoglasses Tested by Molecular Dynamics Simulations: Influence of Structural Relaxation and Chemical Segregation on the Mechanical Response, O Adjaoud and K Albe, FRONTIERS IN MATERIALS, 8, 664220 (2021). (DOI: 10.3389/fmats.2021.664220) (abstract)
Ion-exchange mechanisms and interfacial reaction kinetics during aqueous corrosion of sodium silicate glasses, L Deng and K Miyatani and M Suehara and S Amma and M Ono and S Urata and JC Du, NPJ MATERIALS DEGRADATION, 5, 15 (2021). (DOI: 10.1038/s41529-021-00159-4) (abstract)
On the origin of kinking in layered crystalline solids, G Plummer and H Rathod and A Srivastava and M Radovic and T Ouisse and M Yildizhan and POA Persson and K Lambrinou and MW Barsoum and GJ Tucker, MATERIALS TODAY, 43, 45-52 (2021). (DOI: 10.1016/j.mattod.2020.11.014) (abstract)
Finite-temperature materials modeling from the quantum nuclei to the hot electron regime, N Lopanitsyna and C Ben Mahmoud and M Ceriotti, PHYSICAL REVIEW MATERIALS, 5, 043802 (2021). (DOI: 10.1103/PhysRevMaterials.5.043802) (abstract)
Mechanical behaviour of 2D hybrid structure fabricated by doping graphene with triangular h-BN cells, ZQ Jia and GT Wang and LY Wang and C Tang and CY Wang, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 154, 110074 (2021). (DOI: 10.1016/j.jpcs.2021.110074) (abstract)
Molecular dynamics simulation of AFM tip-based hot scratching of nanocrystalline GaAs, PF Fan and S Goel and XC Luo and YD Yan and YQ Geng and Y He and YZ Wang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 130, 105832 (2021). (DOI: 10.1016/j.mssp.2021.105832) (abstract)
Interatomic potential parameterization using particle swarm optimization: Case study of glassy silica, R Christensen and SS Sorensen and H Liu and K Li and M Bauchy and MM Smedskjaer, JOURNAL OF CHEMICAL PHYSICS, 154, 134505 (2021). (DOI: 10.1063/5.0041183) (abstract)
Calculation of self-diffusion coefficients in supercritical carbon dioxide using mean force kinetic theory, B Scheiner and TJ Yoon, JOURNAL OF CHEMICAL PHYSICS, 154, 134101 (2021). (DOI: 10.1063/5.0045211) (abstract)
Glass polyamorphism in gallium: Two amorphous solid states and their transformation on the potential energy landscape, YZ Liu and G Sun and LM Xu, JOURNAL OF CHEMICAL PHYSICS, 154, 134503 (2021). (DOI: 10.1063/5.0038058) (abstract)
Molecular fluid flow in MoS2 nanoporous membranes and hydrodynamics interactions, JPK Abal and MC Barbosa, JOURNAL OF CHEMICAL PHYSICS, 154, 134506 (2021). (DOI: 10.1063/5.0039963) (abstract)
Dynamic and weak electric double layers in ultrathin nanopores, M Heiranian and Y Noh and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 154, 134703 (2021). (DOI: 10.1063/5.0048011) (abstract)
Organic Spacers in 2D Perovskites: General Trends and Structure- Property Relationships from Computational Studies, F Jahanbakhshi and M Mladenovic and M Dankl and A Boziki and P Ahlawat and U Rothlisberger, HELVETICA CHIMICA ACTA, 104 (2021). (DOI: 10.1002/hlca.202000232) (abstract)
Coarse graining and adsorption in bottlebrush-colloid mixtures, P Corsi and AG Garcia and E Roma and T Gasperi and B Capone, SOFT MATTER, 17, 3681-3687 (2021). (DOI: 10.1039/d1sm00141h) (abstract)
Stacking of Monolayer Graphene Particles at a Water-Vapor Interface, DM Goggin and RH Bei and R Anderson and DA Gomez-Gualdron and JR Samaniuk, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 7880-7888 (2021). (DOI: 10.1021/acs.jpcc.0c11447) (abstract)
Anisotropic Coarse-Grained Model for Conjugated Polymers: Investigations into Solution Morphologies, AE Cohen and NE Jackson and JJ de Pablo, MACROMOLECULES, 54, 3780-3789 (2021). (DOI: 10.1021/acs.macromol.1c00302) (abstract)
Molecular dynamic simulation on the density of titanium dioxide and silver water-based nanofluids using ternary mixture model, MM Heyhat and M Abbasi and A Rajabpour, JOURNAL OF MOLECULAR LIQUIDS, 333, 115966 (2021). (DOI: 10.1016/j.molliq.2021.115966) (abstract)
Coarse-grained nucleic acid-protein model for hybrid nanotechnology, J Procyk and E Poppleton and P Sulc, SOFT MATTER, 17, 3586-3593 (2021). (DOI: 10.1039/d0sm01639j) (abstract)
A predictive coarse-grained model for position-specific effects of post-translational modifications, TM Perdikari and N Jovic and GL Dignon and YC Kim and NL Fawzi and J Mittal, BIOPHYSICAL JOURNAL, 120, 1187-1197 (2021). (DOI: 10.1016/j.bpj.2021.01.034) (abstract)
Hemimicelle formation of semi-fluorocarbon chains at air-water interface: coarse-grained molecular dynamics study with an extension of the SPICA force field, HOS Yadav and S Harada and AT Kuo and S Urata and W Shinoda, MOLECULAR PHYSICS, 119, e1910355 (2021). (DOI: 10.1080/00268976.2021.1910355) (abstract)
Electronic structure of aqueous two-dimensional photocatalyst, DW Kang and XH Kong and V Michaud-Rioux and YC Chen and ZT Mi and H Guo, NPJ COMPUTATIONAL MATERIALS, 7, 47 (2021). (DOI: 10.1038/s41524-021-00516-6) (abstract)
Microstructure Maps of Complex Perovskite Materials from Extensive Monte Carlo Sampling Using Machine Learning Enabled Energy Model, HA Chen and PH Tang and GJ Chen and CC Chang and CW Pao, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 3591-3599 (2021). (DOI: 10.1021/acs.jpclett.1c00410) (abstract)
Sequence effects on internal structure of droplets of associative polymers, K Singh and Y Rabin, BIOPHYSICAL JOURNAL, 120, 1210-1218 (2021). (DOI: 10.1016/j.bpj.2020.08.021) (abstract)
Precisely Controlled Vertical Alignment in Mesostructured Carbon Thin Films for Efficient Electrochemical Sensing, RC Wang and K Lan and RF Lin and XX Jing and CT Hung and XM Zhang and LL Liu and Y Yang and G Chen and XG Liu and CH Fan and AM El-Toni and A Khan and Y Tang and DY Zhao, ACS NANO, 15, 7713-7721 (2021). (DOI: 10.1021/acsnano.1c01367) (abstract)
Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties, ES Penev and N Marzari and BI Yakobson, ACS NANO, 15, 5959-5976 (2021). (DOI: 10.1021/acsnano.0c10504) (abstract)
Bond Switching in Densified Oxide Glass Enables Record-High Fracture Toughness, T To and SS Sorensen and JFS Christensen and R Christensen and LR Jensen and M Bockowski and M Bauchy and MM Smedskjaer, ACS APPLIED MATERIALS & INTERFACES, 13, 17753-17765 (2021). (DOI: 10.1021/acsami.1c00435) (abstract)
Droplet Control Based on Pinning and Substrate Wettability, PE Theodorakis and A Amirfazli and B Hu and ZZ Che, LANGMUIR, 37, 4248-4255 (2021). (DOI: 10.1021/acs.langmuir.1c00215) (abstract)
Molecular dynamics simulation of helium bubble ultimate pressure in alpha-Fe, X Li and YH Yin and YZ Zhang, ACTA PHYSICA SINICA, 70, 076101 (2021). (DOI: 10.7498/aps.70.20201409) (abstract)
Characterization of the strain rate effect under uniaxial loading for nanoporous gold, GZ Voyiadjis and MH Saffarini and CJ Ruestes, COMPUTATIONAL MATERIALS SCIENCE, 194, 110425 (2021). (DOI: 10.1016/j.commatsci.2021.110425) (abstract)
Budding and Fission of Nanovesicles Induced by Membrane Adsorption of Small Solutes, R Ghosh and V Satarifard and A Grafmuller and R Lipowsky, ACS NANO, 15, 7237-7248 (2021). (DOI: 10.1021/acsnano.1c00525) (abstract)
Substrate effect and temperature dependence of thermal transport characteristics in GaN-based graphene, WL Bao and ZL Wang and GF Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 173, 121266 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121266) (abstract)
Predicting the early-stage creep dynamics of gels from their static structure by machine learning, H Liu and SQ Xiao and LW Tang and E Bao and E Li and C Yang and ZJ Zhao and G Sant and MM Smedskjaer and LJ Guo and M Bauchy, ACTA MATERIALIA, 210, 116817 (2021). (DOI: 10.1016/j.actamat.2021.116817) (abstract)
Examining the Role of Different Molecular Interactions on Activation Energies and Activation Volumes in Liquid Water, ZA Piskulich and WH Thompson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 2659-2671 (2021). (DOI: 10.1021/acs.jctc.0c01217) (abstract)
Development of modified embedded-atom model and molecular dynamics simulation of cesium, WM Lv and LM Yan and ZM Wang and DQ Zhang and XJ Li and H Wang and YD Hu and BH Yue, COMPUTATIONAL MATERIALS SCIENCE, 194, 110451 (2021). (DOI: 10.1016/j.commatsci.2021.110451) (abstract)
Insights into the tensile behavior of polymer nanofibers with hierarchically twisted chains, H Liu and CH Wang and J Tan and WM Yang and LS Cheng, COMPUTATIONAL MATERIALS SCIENCE, 194, 110463 (2021). (DOI: 10.1016/j.commatsci.2021.110463) (abstract)
Tuning nanoscale adhesive contact behavior to a near ideal Hertzian state via graphene coverage, YC Chen and ZZ Guan and W Yang and YT Yao and HL Wang, COMPUTATIONAL MATERIALS SCIENCE, 194, 110427 (2021). (DOI: 10.1016/j.commatsci.2021.110427) (abstract)
Reinforcement of polymer nanocomposites by a-graphyne nanotubes: A multiscale simulation, G Najafi and MM Mashhadi and MMS Fakhrabadi, COMPUTATIONAL MATERIALS SCIENCE, 194, 110431 (2021). (DOI: 10.1016/j.commatsci.2021.110431) (abstract)
Atomistic study and continuum modeling of solute strengthening in slip- CTB interaction, JX Mao and DY Hu and J Song and FC Meng and RQ Wang, COMPUTATIONAL MATERIALS SCIENCE, 194, 110430 (2021). (DOI: 10.1016/j.commatsci.2021.110430) (abstract)
Thermal conductivities of different period Si/Ge superlattices, YG Liu and JS Hao and GL Ren and JW Zhang, ACTA PHYSICA SINICA, 70, 073101 (2021). (DOI: 10.7498/aps.70.20201789) (abstract)
Liquid crystal droplets under extreme confinement probed by a multiscale simulation approach, Z Sumer and FA Fernandez and A Striolo, LIQUID CRYSTALS, 48, 1827-1839 (2021). (DOI: 10.1080/02678292.2021.1902581) (abstract)
Tension-compression behavior in gold nanoparticle arrays: a molecular dynamics study, FJ Valencia and N Amigo and EM Bringa, NANOTECHNOLOGY, 32, 145715 (2021). (DOI: 10.1088/1361-6528/abd5e8) (abstract)
A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study, B Tirri and G Mazzone and A Ottochian and J Gomar and U Raucci and C Adamo and I Ciofini, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 1054-1063 (2021). (DOI: 10.1002/jcc.26505) (abstract)
Bouncing and sticking collisions of organic nanoparticles: Atomistic study, C Anders and HM Urbassek, ASTRONOMY & ASTROPHYSICS, 647, L13 (2021). (DOI: 10.1051/0004-6361/202140295) (abstract)
A Computational Study of Isopropyl Alcohol Adsorption and Diffusion in UiO-66 Metal-Organic Framework: The Role of Missing Linker Defect, SS Wang and MC Oliver and Y An and EY Chen and ZB Su and A Kleinhammes and Y Wu and LL Huang, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 3690-3699 (2021). (DOI: 10.1021/acs.jpcb.0c11252) (abstract)
Overscreening, Co-Ion-Dominated Electroosmosis, and Electric Field Strength Mediated Flow Reversal in Polyelectrolyte Brush Functionalized Nanochannels, TH Pial and HS Sachar and PR Desai and S Das, ACS NANO, 15, 6507-6516 (2021). (DOI: 10.1021/acsnano.0c09248) (abstract)
CHARMM-GUI Polymer Builder for Modeling and Simulation of Synthetic Polymers, YK Choi and SJ Park and S Park and S Kim and NR Kern and J Lee and W Im, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 2431-2443 (2021). (DOI: 10.1021/acs.jctc.1c00169) (abstract)
Elastoplastic Approach Based on Microscopic Insights for the Steady State and Transient Dynamics of Sheared Disordered Solids, C Liu and S Dutta and P Chaudhuri and K Martens, PHYSICAL REVIEW LETTERS, 126, 138005 (2021). (DOI: 10.1103/PhysRevLett.126.138005) (abstract)
Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach, F Deissenbeck and C Freysoldt and M Todorova and J Neugebauer and S Wippermann, PHYSICAL REVIEW LETTERS, 126, 136803 (2021). (DOI: 10.1103/PhysRevLett.126.136803) (abstract)
Evolution of the structure with the composition and the defect arrangement in the gadolinium and samarium doped and co-doped ceria systems: A molecular dynamics study, S Vives and D Ramel and C Meunier, SOLID STATE IONICS, 364, 115611 (2021). (DOI: 10.1016/j.ssi.2021.115611) (abstract)
Properties of nuclear pastas, JA Lopez and CO Dorso and G Frank, FRONTIERS OF PHYSICS, 16, 24301 (2021). (DOI: 10.1007/s11467-020-1004-2) (abstract)
Direct observation of layer-stacking and oriented wrinkles in multilayer hexagonal boron nitride, LX Chen and K Elibol and HF Cai and CX Jiang and WH Shi and C Chen and HS Wang and XJ Wang and XJ Mu and C Li and K Watanabe and T Taniguchi and YF Guo and JC Meyer and HM Wang, 2D MATERIALS, 8, 024001 (2021). (DOI: 10.1088/2053-1583/abd41e) (abstract)
Enhanced self-healing of irradiation defects near a Ni-graphene interface by damaged graphene: Insights from atomistic modeling, H Huang and XB Tang and K Xie and Q Peng, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 151, 109909 (2021). (DOI: 10.1016/j.jpcs.2020.109909) (abstract)
Comparison study on surface and thermo-chemical properties of PFPE lubricants on DLC film through MD simulations, JA Song and S Talukder and SM Rahman and YN Jung and CD Yeo, TRIBOLOGY INTERNATIONAL, 156, 106835 (2021). (DOI: 10.1016/j.triboint.2020.106835) (abstract)
Taking a closer look: A molecular-dynamics investigation of microscopic and apparent dynamic contact angles, JC Fernandez-Toledano and TD Blake and J De Coninck, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 587, 311-323 (2021). (DOI: 10.1016/j.jcis.2020.12.013) (abstract)
Carbon diffusion in concentrated Fe-C glasses, S Soltani and J Rottler and CW Sinclair, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 035003 (2021). (DOI: 10.1088/1361-651X/abdc68) (abstract)
Mechanical properties and deformation behavior of the magnesium crystal with nano-cracks, N Li and N Ding and JX Zhou and L Liu and F Zairi and YS Yang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 035006 (2021). (DOI: 10.1088/1361-651X/abde8c) (abstract)
Modelling the interactions and diffusion of NO in amorphous SiO2, MV Mistry and J Cottom and K Patel and AL Shluger and GC Sosso and G Pobegen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 035008 (2021). (DOI: 10.1088/1361-651X/abdc69) (abstract)
Beryllium-driven structural evolution at the divertor surface, MA Cusentino and MA Wood and AP Thompson, NUCLEAR FUSION, 61, 046049 (2021). (DOI: 10.1088/1741-4326/abe7bd) (abstract)
The morphology of doubly-clamped graphene nanoribbons, C Brand and MRA Monazam and C Mangler and Y Lilach and O Cheshnovsky and M Arndt and J Kotakoski, 2D MATERIALS, 8, 025035 (2021). (DOI: 10.1088/2053-1583/abe952) (abstract)
Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles, B Mortazavi and B Javvaji and F Shojaei and T Rabczuk and AV Shapeev and XY Zhuang, NANO ENERGY, 82, 105716 (2021). (DOI: 10.1016/j.nanoen.2020.105716) (abstract)
Total-transmission and total-reflection of individual phonons in phononic crystal nanostructures, PF Jiang and YL Ouyang and WJ Ren and CQ Yu and J He and J Chen, APL MATERIALS, 9, 040703 (2021). (DOI: 10.1063/5.0046509) (abstract)
Ion Pairing, Clustering and Transport in a LiFSI-TMP Electrolyte as Functions of Salt Concentration using Molecular Dynamics Simulations, DE Galvez-Aranda and JM Seminario, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 168, 040511 (2021). (DOI: 10.1149/1945-7111/abf0d8) (abstract)
Single- and dual-mode Rayleigh-Taylor instability at microscopic scale, JC Ding and PY Sun and SH Huang and XS Luo, PHYSICS OF FLUIDS, 33, 042102 (2021). (DOI: 10.1063/5.0042505) (abstract)
Microstructured Macromaterials Based on IPN Microgels, IR Nasimova and VY Rudyak and AP Doroganov and EP Kharitonova and EY Kozhunova, POLYMERS, 13, 1078 (2021). (DOI: 10.3390/polym13071078) (abstract)
Me-graphane: tailoring the structural and electronic properties of Me- graphene via hydrogenation, E Marinho and PAD Autreto, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 9483-9491 (2021). (DOI: 10.1039/d0cp06684b) (abstract)
Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations, M Brehm and M Thomas, MOLECULES, 26, 1875 (2021). (DOI: 10.3390/molecules26071875) (abstract)
Nano-confinement effects on liquid pressure, A Zou and SC Maroo, PHYSICS OF FLUIDS, 33, 042007 (2021). (DOI: 10.1063/5.0044938) (abstract)
Orc4 spatiotemporally stabilizes centromeric chromatin, L Sreekumar and K Kumari and K Guin and A Bakshi and N Varshney and BC Thimmappa and L Narlikar and R Padinhateeri and R Siddharthan and K Sanyal, GENOME RESEARCH, 31, 607-621 (2021). (DOI: 10.1101/gr.265900.120) (abstract)
Atomistic investigation of GFRP composites under chloride environment, XQ Wang and D Lau, ADVANCES IN STRUCTURAL ENGINEERING, 24, 1138-1149 (2021). (DOI: 10.1177/1369433220961749) (abstract)
Changes in Electrical Conductance of Polymer Composites Melts Due to Carbon Nanofiller Particles Migration, OV Lebedev and GP Goncharuk and AN Ozerin, POLYMERS, 13, 1030 (2021). (DOI: 10.3390/polym13071030) (abstract)
Molecular dynamics simulation of monocrystalline copper nano-scratch process under the excitation of ultrasonic vibration, JH Chen and QY Zheng and ZY Zhou and C Ding and ZY Piao, MATERIALS RESEARCH EXPRESS, 8, 046507 (2021). (DOI: 10.1088/2053-1591/abf2eb) (abstract)
Combined Peridynamics and Discrete Multiphysics to Study the Effects of Air Voids and Freeze-Thaw on the Mechanical Properties of Asphalt, D Sanfilippo and B Ghiassi and A Alexiadis and AG Hernandez, MATERIALS, 14, 1579 (2021). (DOI: 10.3390/ma14071579) (abstract)
Machine-Learning-Based Atomistic Model Analysis on High-Temperature Compressive Creep Properties of Amorphous Silicon Carbide, A Kubo and Y Umeno, MATERIALS, 14, 1597 (2021). (DOI: 10.3390/ma14071597) (abstract)
Atomistic Insights into Oxidation of Chemical Passivated Silicon (100) Surface: Reactive Molecular Dynamic Simulations, SD Yuan and XY Wang and H Zhang and SL Yuan, CHINESE JOURNAL OF CHEMISTRY, 39, 896-902 (2021). (DOI: 10.1002/cjoc.202000476) (abstract)
Coarse-grained molecular dynamics simulation of wettability and bleed out of capillary underfill, H Ito and S Matsumoto and T Suzuki and T Sugii and T Terasaki and H Moriya, AIP ADVANCES, 11, 045112 (2021). (DOI: 10.1063/5.0037400) (abstract)
Shear deformations in crystalline alkali-silica reaction products at the molecular scale: anisotropy and role of specific ion effects, T Honorio, MATERIALS AND STRUCTURES, 54, 86 (2021). (DOI: 10.1617/s11527-021-01671-4) (abstract)
Synthesis of magnesium-based binary powders with high reactivity using a coprecipitation method, BG Kim and HH Choi and JH Son and S Yang and YK Byeun and MS Kwon and AA Tiamiyu and J Zhang and YG Jung, JOURNAL OF NANOPARTICLE RESEARCH, 23, 100 (2021). (DOI: 10.1007/s11051-021-05204-6) (abstract)
Dynamic heterogeneity, cooperative motion, and Johari-Goldstein beta- relaxation in a metallic glass-forming material exhibiting a fragile-to- strong transition, H Zhang and XY Wang and HB Yu and JF Douglas, EUROPEAN PHYSICAL JOURNAL E, 44, 56 (2021). (DOI: 10.1140/epje/s10189-021-00060-7) (abstract)
Fluctuations of non-ergodic stochastic processes, G George and L Klochko and AN Semenov and J Baschnagel and JP Wittmer, EUROPEAN PHYSICAL JOURNAL E, 44, 54 (2021). (DOI: 10.1140/epje/s10189-021-00070-5) (abstract)
Non-Symmetrical Collapse of an Empty Cylindrical Cavity Studied with Smoothed Particle Hydrodynamics, A Albano and A Alexiadis, APPLIED SCIENCES-BASEL, 11, 3500 (2021). (DOI: 10.3390/app11083500) (abstract)
Understanding Covalent Grafting of Nanotubes onto Polymer Nanocomposites: Molecular Dynamics Simulation Study, S Yang, SENSORS, 21, 2621 (2021). (DOI: 10.3390/s21082621) (abstract)
A Mechanism of Anti-Oxidation Coating Design Based on Inhibition Effect of Interface Layer on Ions Diffusion within Oxide Scale, B Yu and Y Liu and LQ Wei and XM Zhang and YC Du and YH Wang and SF Ye, COATINGS, 11, 454 (2021). (DOI: 10.3390/coatings11040454) (abstract)
Computer Study of Silicene Channel Structure Based on the Transport of Li+, AE Galashev and KA Ivanichkina, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 95, 724-729 (2021). (DOI: 10.1134/S0036024421040063) (abstract)
Open and Anisotropic Soft Regions in a Model Polymer Glass, CA Massa and F Puosi and A Tripodo and D Leporini, POLYMERS, 13, 1336 (2021). (DOI: 10.3390/polym13081336) (abstract)
Molecular Dynamics Study of Structural Properties of Refining Slag with Various CaO/Al2O3 Ratios, HX Zhao and JS Li and SF Yang and J Liu and W Liu, MINERALS, 11, 398 (2021). (DOI: 10.3390/min11040398) (abstract)
Transformations of the Microstructure and Phase Compositions of Titanium Alloys during Ultrasonic Impact Treatment. Part I. Commercially Pure Titanium, A Panin and A Dmitriev and A Nikonov and M Kazachenok and O Perevalova and E Sklyarova, METALS, 11, 562 (2021). (DOI: 10.3390/met11040562) (abstract)
Numerical Study and Experimental Validation of Deformation of FCC CuAl Single Crystal Obtained by Additive Manufacturing, AY Nikonov and AI Dmitriev and DV Lychagin and LL Lychagina and AA Bibko and OS Novitskaya, METALS, 11, 582 (2021). (DOI: 10.3390/met11040582) (abstract)
The energy landscape governs ductility in disordered materials, LW Tang and H Liu and G Ma and T Du and N Mousseau and W Zhou and M Bauchy, MATERIALS HORIZONS, 8, 1242-1252 (2021). (DOI: 10.1039/d0mh00980f) (abstract)
Radiation damage buildup and basal vacancy cluster formation in hcp zirconium: A molecular dynamics study, JT Tian and QJ Feng and J Zheng and X Liu and W Zhou, JOURNAL OF NUCLEAR MATERIALS, 551, 152920 (2021). (DOI: 10.1016/j.jnucmat.2021.152920) (abstract)
Viscoelastic Response of Neurofilaments: An Atomistic Simulation Approach, MI Khan and F Hasan and KAA Mahmud and A Adnan, BIOMOLECULES, 11, 540 (2021). (DOI: 10.3390/biom11040540) (abstract)
A Molecular Dynamics Study of Heat Transfer Enhancement during Phase Change from a Nanoengineered Solid Surface, AKMM Morshed and MR Bin Shahadat and MRH Roni and AS Masnoon and SAA Shamim and TC Paul, PROCESSES, 9, 715 (2021). (DOI: 10.3390/pr9040715) (abstract)
First Steps towards Understanding the Non-Linear Impact of Mg on Calcite Solubility: A Molecular Dynamics Study, JA Koskamp and SER Hernandez and NH De Leeuw and M Wolthers, MINERALS, 11, 407 (2021). (DOI: 10.3390/min11040407) (abstract)
Effect of the External Velocity on the Exfoliation Properties of Graphene from Amorphous SiO2 Surface, Q Zhang and X Pang and YL Zhao, CRYSTALS, 11, 454 (2021). (DOI: 10.3390/cryst11040454) (abstract)
An All-Atom Simulation Study of Gas Detonation Forming Technique, A Kulkarni and V Karkaria and M Nandgaonkar and SP Patil and B Markert, METALS, 11, 611 (2021). (DOI: 10.3390/met11040611) (abstract)
The Modified Void Nucleation and Growth Model (MNAG) for Damage Evolution in BCC Ta, J Chen and DJ Luscher and SJ Fensin, APPLIED SCIENCES-BASEL, 11, 3378 (2021). (DOI: 10.3390/app11083378) (abstract)
Statistical Analysis on the Structural Size of Simulated Thin Film Growth with Molecular Dynamics for Glancing Angle Incidence Deposition, H Badorreck and L Jensen and D Ristau and M Jupe, COATINGS, 11, 469 (2021). (DOI: 10.3390/coatings11040469) (abstract)
The Impact of Kerogen Tortuosity on Shale Permeability, J Aljaberi and S Alafnan and G Glatz and AS Sultan and C Afagwu, SPE JOURNAL, 26, 765-779 (2021). (DOI: 10.2118/204469-PA) (abstract)
Investigation of thermocapillary migration of nanodroplets using molecular dynamics, M Frank and M Lappa and P Capobianchi, PHYSICS OF FLUIDS, 33, 042110 (2021). (DOI: 10.1063/5.0045263) (abstract)
Sintering mechanism of Ag-Pd nanoalloy film for power electronic packaging, Q Jia and GS Zou and HQ Zhang and WA Wang and H Ren and ZW A and ZY Deng and SH Yan and DZ Shen and L Liu, APPLIED SURFACE SCIENCE, 554, 149579 (2021). (DOI: 10.1016/j.apsusc.2021.149579) (abstract)
Structure of glycerol-Mg2+-smectites/vermiculites complex based on molecular dynamics and implementation of the model for X-ray diffraction modeling, M Kowalik and M Szczerba and B Barylska and M Skiba, APPLIED CLAY SCIENCE, 206, 106066 (2021). (DOI: 10.1016/j.clay.2021.106066) (abstract)
Phase evolution in two-phase alloys during severe plastic deformation, N Pant and N Verma and Y Ashkenazy and P Bellon and RS Averback, ACTA MATERIALIA, 210, 116826 (2021). (DOI: 10.1016/j.actamat.2021.116826) (abstract)
Weaker bonding can give larger thermal conductance at highly mismatched interfaces, B Xu and SQ Hu and SW Hung and C Shao and H Chandra and FR Chen and T Kodama and J Shiomi, SCIENCE ADVANCES, 7, eabf8197 (2021). (DOI: 10.1126/sciadv.abf8197) (abstract)
A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure alpha- FAPbI(3), P Ahlawat and A Hinderhofer and EA Alharbi and HZ Lu and A Ummadisingu and HY Niu and M Invernizzi and SM Zakeeruddin and MI Dar and F Schreiber and A Hagfeldt and M Gratzel and U Rothlisberger and M Parrinello, SCIENCE ADVANCES, 7, eabe3326 (2021). (DOI: 10.1126/sciadv.abe3326) (abstract)
Molecular Dynamics Simulation of Tensile Mechanical Properties of Ni/Ni3Al, X Zhu and WG Jiang and YC Li and H Lv, RARE METAL MATERIALS AND ENGINEERING, 50, 1254-1262 (2021). (abstract)
Coarsening of solid beta-Sn particles in liquid Pb-Sn alloys: Reinterpretation of experimental data in the framework of trans- interface-diffusion-controlled coarsening, JF Hickman and Y Mishin and V Ozolins and AJ Ardell, PHYSICAL REVIEW MATERIALS, 5, 043401 (2021). (DOI: 10.1103/PhysRevMaterials.5.043401) (abstract)
High CO2 absorption capacity of metal-based ionic liquids: A molecular dynamics study, BW Li and CL Wang and YQ Zhang and YL Wang, GREEN ENERGY & ENVIRONMENT, 6, 253-260 (2021). (DOI: 10.1016/j.gee.2020.04.009) (abstract)
The hidden structure dependence of the chemical life of dislocations, X Zhou and JR Mianroodi and AK Da Silva and T Koenig and GB Thompson and P Shanthraj and D Ponge and B Gault and B Svendsen and D Raabe, SCIENCE ADVANCES, 7, eabf0563 (2021). (DOI: 10.1126/sciadv.abf0563) (abstract)
Elastic Properties of Chiral Metallic Nanotubes Formed from Cubic Crystals, IA Bryukhanov and MA Volkov and VA Gorodtsov and DS Lisovenko, PHYSICAL MESOMECHANICS, 24, 464-474 (2021). (DOI: 10.1134/S1029959921040111) (abstract)
Mechanical behavior of actin and spectrin subjected to high strain rate: A molecular dynamics simulation study, MI Khan and SF Ferdous and A Adnan, COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 19, 1738-1749 (2021). (DOI: 10.1016/j.csbj.2021.03.026) (abstract)
Quantitative structure-plasticity relationship in metallic glass: A machine learning study*, YC Wu and B Xu and YT Sun and PF Guan, CHINESE PHYSICS B, 30, 057103 (2021). (DOI: 10.1088/1674-1056/abdda5) (abstract)
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape, K Kowalski and R Bair and NP Bauman and JS Boschen and EJ Bylaska and J Daily and WA de Jong and T Dunning and N Govind and RJ Harrison and M Keceli and K Keipert and S Krishnamoorthy and S Kumar and E Mutlu and B Palmer and A Panyala and B Peng and RM Richard and TP Straatsma and P Sushko and EF Valeev and M Valiev and HJJ van Dam and JM Waldrop and DB Williams-Young and C Yang and M Zalewski and TL Windus, CHEMICAL REVIEWS, 121, 4962-4998 (2021). (DOI: 10.1021/acs.chemrev.0c00998) (abstract)
Shock wave propagation through air: a reactive molecular dynamics study, S Pal and N Mitra, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 477, 20200676 (2021). (DOI: 10.1098/rspa.2020.0676) (abstract)
Temperature and its control in molecular dynamics simulations, MS Harish and PK Patra, MOLECULAR SIMULATION, 47, 701-729 (2021). (DOI: 10.1080/08927022.2021.1907382) (abstract)
Molecular dynamics study on the co-doping effect of Al2O3 and fluorine to reduce Rayleigh scattering of silica glass, S Urata and N Nakamura and T Tada and H Hosono, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 5001-5015 (2021). (DOI: 10.1111/jace.17774) (abstract)
Monte-Carlo Simulations of Soft Matter Using SIMONA: A Review of Recent Applications, M Penaloza-Amion and E Sedghamiz and M Kozlowska and C Degitz and C Possel and W Wenzel, FRONTIERS IN PHYSICS, 9, 635959 (2021). (DOI: 10.3389/fphy.2021.635959) (abstract)
Molecular dynamic simulation study on formation of water channel in oil film detachment process controlled by surfactant polarity, LX Zhou and YG Yan and SC Li and KX Wang, CHEMICAL PHYSICS LETTERS, 771, 138502 (2021). (DOI: 10.1016/j.cplett.2021.138502) (abstract)
Improved thermal stability and tunable interfacial thermal resistance in a phosphorene/hBN bilayer heterostructure, T Li, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 131, 114761 (2021). (DOI: 10.1016/j.physe.2021.114761) (abstract)
Effects of grinding speeds on the subsurface damage of single crystal silicon based on molecular dynamics simulations, PH Li and XG Guo and S Yuan and M Li and RK Kang and DM Guo, APPLIED SURFACE SCIENCE, 554, 149668 (2021). (DOI: 10.1016/j.apsusc.2021.149668) (abstract)
Microfabric characteristics of kaolinite flocculates and aggregates ? Insights from large-scale molecular dynamics simulations, HM Sun and W Yang and RP Chen and X Kang, APPLIED CLAY SCIENCE, 206, 106073 (2021). (DOI: 10.1016/j.clay.2021.106073) (abstract)
Thermodiffusion and ion transport in doped ceria by molecular dynamics simulations, S Grieshammer and IV Belova and GE Murch, ACTA MATERIALIA, 210, 116802 (2021). (DOI: 10.1016/j.actamat.2021.116802) (abstract)
Simulations of Ionic Liquids Confined in Surface-Functionalized Nanoporous Carbons: Implications for Energy Storage, E Lahrar and I Deroche and CM Ghimbeu and P Simon and C Merlet, ACS APPLIED NANO MATERIALS, 4, 4007-4015 (2021). (DOI: 10.1021/acsanm.1c00342) (abstract)
A ductility criterion for bcc high entropy alloys, E Mak and BL Yin and WA Curtin, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 152, 104389 (2021). (DOI: 10.1016/j.jmps.2021.104389) (abstract)
Nanosleeves: Morphology transitions of infilled carbon nanotubes, MD Ding and F Xu and T Wang and CB Fu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 152, 104398 (2021). (DOI: 10.1016/j.jmps.2021.104398) (abstract)
Charge Regulation Effects in Nanoparticle Self-Assembly, T Curk and E Luijten, PHYSICAL REVIEW LETTERS, 126, 138003 (2021). (DOI: 10.1103/PhysRevLett.126.138003) (abstract)
Icosahedral clusters in Cu100-xZrx (x=32,34,36,38.2,40 at.%) metallic glasses near the peak of glass-forming ability (x=36): A balance between population and encaging strength, TY Chang and ZM Wang and DH Xu, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 154, 110076 (2021). (DOI: 10.1016/j.jpcs.2021.110076) (abstract)
Thermal capillary wave growth and surface roughening of nanoscale liquid films, Y Zhang and JE Sprittles and DA Lockerby, JOURNAL OF FLUID MECHANICS, 915, A135 (2021). (DOI: 10.1017/jfm.2021.164) (abstract)
The coalescence of Cu nanoparticles with different interfacial lattice structures: A molecular dynamics study, JC Cao and LL Li and C Zhang, MODERN PHYSICS LETTERS B, 35, 2150149 (2021). (DOI: 10.1142/S0217984921501499) (abstract)
Nano-scale simulation of directional solidification in TWIP stainless steels: A focus on plastic deformation mechanisms, M Bahramyan and RT Mousavian and JG Carton and D Brabazon, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 812, 140999 (2021). (DOI: 10.1016/j.msea.2021.140999) (abstract)
Bond switching is responsible for nanoductility in zeolitic imidazolate framework glasses, T To and SS Sorensen and YZ Yue and MM Smedskjaer, DALTON TRANSACTIONS, 50, 6126-6132 (2021). (DOI: 10.1039/d1dt00096a) (abstract)
Routes to cubic ice through heterogeneous nucleation, MB Davies and M Fitzner and A Michaelides, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2025245118 (2021). (DOI: 10.1073/pnas.2025245118) (abstract)
Deformation behavior of a model high entropy alloy from atomistic simulations, D Farkas, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 812, 141124 (2021). (DOI: 10.1016/j.msea.2021.141124) (abstract)
Ultrafast diffusion of overpressurized gas filled nanobubbles in UO2, A Antropov and V Stegailov, JOURNAL OF NUCLEAR MATERIALS, 551, 152942 (2021). (DOI: 10.1016/j.jnucmat.2021.152942) (abstract)
Designer Core-Shell Nanoparticles as Polymer Foam Cell Nucleating Agents: The Impact of Molecularly Engineered Interfaces, SQ Liu and S de Beer and KM Batenburg and H Gojzewski and J Duvigneau and GJ Vancso, ACS APPLIED MATERIALS & INTERFACES, 13, 17034-17045 (2021). (DOI: 10.1021/acsami.1c00569) (abstract)
Petrophysics of Kerogens Based on Realistic Structures, S Alafnan, ACS OMEGA, 6, 9549-9558 (2021). (DOI: 10.1021/acsomega.1c00018) (abstract)
Effects of microstructure and temperature on the mechanical properties of nanocrystalline CoCrFeMnNi high entropy alloy under nanoscratching using molecular dynamics simulation, YM Qi and TW He and HM Xu and YD Hu and M Wang and ML Feng, JOURNAL OF ALLOYS AND COMPOUNDS, 871, 159516 (2021). (DOI: 10.1016/j.jallcom.2021.159516) (abstract)
Ion Association and Electrolyte Structure at Surface Films in Lithium- Ion Batteries, JR Pinca and WG Duborg and R Jorn, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 7054-7066 (2021). (DOI: 10.1021/acs.jpcc.1c00393) (abstract)
Machine learning for reparameterization of four-site water models: TIP4P-BG and TIP4P-BGT, HF Ye and J Wang and YG Zheng and HW Zhang and Z Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10164-10173 (2021). (DOI: 10.1039/d0cp05831a) (abstract)
Mechanisms of bulk and surface diffusion in metallic glasses determined from molecular dynamics simulations, A Annamareddy and PM Voyles and J Perepezko and D Morgan, ACTA MATERIALIA, 209, 116794 (2021). (DOI: 10.1016/j.actamat.2021.116794) (abstract)
Unveiling correlation between alpha(2) relaxation and yielding behavior in metallic glasses, ZY Zhou and Q Chen and Y Sun and HB Yu, PHYSICAL REVIEW B, 103, 094117 (2021). (DOI: 10.1103/PhysRevB.103.094117) (abstract)
Modified embedded-atom method potentials for the plasticity and fracture behaviors of unary fcc metals, ZH Aitken and V Sorkin and ZG Yu and S Chen and ZX Wu and YW Zhang, PHYSICAL REVIEW B, 103, 094116 (2021). (DOI: 10.1103/PhysRevB.103.094116) (abstract)
Effect of nanoparticles on interfacial mass transfer characteristics and mechanisms in liquid-liquid extraction by molecular dynamics simulation, FY Zhang and XD Wang and QL Wang and C Yang and T Qiu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 173, 121236 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121236) (abstract)
Vacancy defect influence on nanofluid flow and absorbed thermal energy in a nanochannel affected by Universal Force Field via composed approach of embedded atom model/molecular dynamics method, MA Alazwari and NH Abu-Hamdeh and OK Nusier and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 333, 115927 (2021). (DOI: 10.1016/j.molliq.2021.115927) (abstract)
Collapse phase diagram of carbon nanotubes with arbitrary number of walls. Collapse modes and macroscopic analog, Y Magnin and F Rondepierre and W Cui and DJ Dunstan and A San-Miguel, CARBON, 178, 552-562 (2021). (DOI: 10.1016/j.carbon.2021.03.031) (abstract)
A multilayer coarse-grained molecular dynamics model for mechanical analysis of mesoscale graphene structures, SH Liu and K Duan and L Li and XL Wang and YJ Hu, CARBON, 178, 528-539 (2021). (DOI: 10.1016/j.carbon.2021.03.025) (abstract)
Adsorption of constitutional isomers of cyclic monoterpenes on hydroxylated silica surfaces, LB Huang and ES Frank and S Riahi and DJ Tobias and VH Grassian, JOURNAL OF CHEMICAL PHYSICS, 154, 124703 (2021). (DOI: 10.1063/5.0042467) (abstract)
Phase behavior of polymer-nanorod composites: A comparative study using PRISM theory and molecular dynamics simulations, U Erigi and U Dhumal and M Tripathy, JOURNAL OF CHEMICAL PHYSICS, 154, 124903 (2021). (DOI: 10.1063/5.0038186) (abstract)
Assessing the derivation of time parameters from branched polymer coarse-grain model, G Clavier and R Blaak and A Dequidt and F Goujon and J Devemy and B Latour and S Garruchet and N Martzel and E Munch and P Malfreyt, JOURNAL OF CHEMICAL PHYSICS, 154, 124901 (2021). (DOI: 10.1063/5.0039843) (abstract)
A structural study and its relation to dynamic heterogeneity in a polymer glass former, C Balbuena and MM Gianetti and ER Soule, SOFT MATTER, 17, 3503-3512 (2021). (DOI: 10.1039/d0sm02065f) (abstract)
Interfacial Engineering Promoting Electrosynthesis of Ammonia over Mo/Phosphotungstic Acid with High Performance, WR Liao and L Qi and YL Wang and JY Qin and GY Liu and SJ Liang and HY He and LL Jiang, ADVANCED FUNCTIONAL MATERIALS, 31, 2009151 (2021). (DOI: 10.1002/adfm.202009151) (abstract)
Collective behavior of thermophoretic dimeric active colloids in three- dimensional bulk, M Wagner and S Roca-Bonet and M Ripoll, EUROPEAN PHYSICAL JOURNAL E, 44, 43 (2021). (DOI: 10.1140/epje/s10189-021-00043-8) (abstract)
Carbon Deposition and Permeation on Nickel Surfaces in Operando Conditions: A Theoretical Study, TY Lei and JT Mao and XC Liu and AD Pathak and S Shetty and AP van Bavel and L Xie and R Gao and PJ Ren and D Luo and QY Liu and W Ma and CL Xu and XD Wen, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 7166-7177 (2021). (DOI: 10.1021/acs.jpcc.0c11292) (abstract)
Microscopic investigation into liquefaction resistance of pre-sheared sand: Effects of particle shape and initial anisotropy, T Morimoto and M Otsubo and J Koseki, SOILS AND FOUNDATIONS, 61, 335-351 (2021). (DOI: 10.1016/j.sandf.2020.12.008) (abstract)
Stress relaxation in tunable gels, C Raffaelli and WG Ellenbroek, SOFT MATTER, 17, 10254-10262 (2021). (DOI: 10.1039/d1sm00091h) (abstract)
Block-Random Copolymer-Micellization-Mediated Formation of Polymeric Patches on Gold Nanoparticles, YQ Yang and CL Yi and XZ Duan and Q Wu and Y Zhang and J Tao and WH Dong and ZH Nie, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 5060-5070 (2021). (DOI: 10.1021/jacs.1c00310) (abstract)
Coefficient of restitution for silver nanoparticles colliding on a wet silver substrate, M Khodabakhshi and JZ Wen and ZC Tan, APPLIED SURFACE SCIENCE, 554, 149607 (2021). (DOI: 10.1016/j.apsusc.2021.149607) (abstract)
Atomistic insights into the protection failure of the graphene coating under the hyperthermal impacts of reactive oxygen species: ReaxFF-based molecular dynamics simulations, N Amiri and JB Ghasemi and H Behnejad, APPLIED SURFACE SCIENCE, 554, 149606 (2021). (DOI: 10.1016/j.apsusc.2021.149606) (abstract)
Impacts from the stacking morphology on the tensile performance of double-walled carbon nanotube bundles, HQ Wei and HF Zhan and YJ Wang and YZ Gu and SK Wang and ZG Zhang and M Li, CARBON, 178, 345-354 (2021). (DOI: 10.1016/j.carbon.2021.03.023) (abstract)
Violations of Jeffery's theory in the dynamics of nanographene in shear flow, S Gravelle and C Kamal and L Botto, PHYSICAL REVIEW FLUIDS, 6, 034303 (2021). (DOI: 10.1103/PhysRevFluids.6.034303) (abstract)
Application of high-throughput first-principles calculations in ceramic innovation, B Liu and JL Zhao and YC Liu and JQ Xi and Q Li and HM Xiang and YC Zhou, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 88, 143-157 (2021). (DOI: 10.1016/j.jmst.2021.01.071) (abstract)
The spectrum of atomic excess free volume in grain boundaries, S Pal and KV Reddy and TT Yu and JW Xiao and C Deng, JOURNAL OF MATERIALS SCIENCE, 56, 11511-11528 (2021). (DOI: 10.1007/s10853-021-06028-4) (abstract)
Dynamic lattice distortions driven by surface trapping in semiconductor nanocrystals, B Guzelturk and BL Cotts and D Jasrasaria and JP Philbin and DA Hanifi and BA Koscher and AD Balan and E Curling and M Zajac and S Park and N Yazdani and C Nyby and V Kamysbayev and S Fischer and Z Nett and XZ Shen and ME Kozina and MF Lin and AH Reid and SP Weathersby and RD Schaller and V Wood and XJ Wang and JA Dionne and DV Talapin and AP Alivisatos and A Salleo and E Rabani and AM Lindenberg, NATURE COMMUNICATIONS, 12, 1860 (2021). (DOI: 10.1038/s41467-021-22116-0) (abstract)
Molecular dynamics simulation of the partial oxidation of methane to produce acetylene, X Chen and DG Chen and LH Gan, CHEMICAL PHYSICS LETTERS, 771, 138559 (2021). (DOI: 10.1016/j.cplett.2021.138559) (abstract)
Breaking through the strength-ductility trade-off in graphene reinforced Ti6Al4V composites, YJ Yang and MB Liu and SQ Zhou and WJ Ren and QH Zhou and L Shi, JOURNAL OF ALLOYS AND COMPOUNDS, 871, 159535 (2021). (DOI: 10.1016/j.jallcom.2021.159535) (abstract)
Thermal performance enhancement and optimization of two-phase closed thermosyphon with graphene-nanoplatelets coatings, VO Ng and H Yu and HA Wu and YM Hung, ENERGY CONVERSION AND MANAGEMENT, 236, 114039 (2021). (DOI: 10.1016/j.enconman.2021.114039) (abstract)
Flat bands, strains, and charge distribution in twisted bilayer h-BN, NR Walet and F Guinea, PHYSICAL REVIEW B, 103, 125427 (2021). (DOI: 10.1103/PhysRevB.103.125427) (abstract)
Structure, dynamics and mechanical properties evolution of calcium- silicate-hydrate induced by Fe ions: A molecular dynamics study, DS Hou and W Zhang and J Sun and JG Zhang, CONSTRUCTION AND BUILDING MATERIALS, 287, 122875 (2021). (DOI: 10.1016/j.conbuildmat.2021.122875) (abstract)
On the Leidenfrost effect of water droplet impacting on superalloy plate surface, A Tuoliken and LP Zhou and P Bai and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 172, 121218 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121218) (abstract)
Early age volume changes in metakaolin geopolymers: Insights from molecular simulations and experiments, F Lolli and JJ Thomas and KE Kurtis and F Cucinotta and E Masoero, CEMENT AND CONCRETE RESEARCH, 144, 106428 (2021). (DOI: 10.1016/j.cemconres.2021.106428) (abstract)
Nanoscale deformation and crack processes of kaolinite under water impact using molecular dynamics simulations, XT Jia and YZ Hao and PC Li and X Zhang and DT Lu, APPLIED CLAY SCIENCE, 206, 106071 (2021). (DOI: 10.1016/j.clay.2021.106071) (abstract)
Phase Transformation Dynamics in Sulfate-Loaded Lanthanide Triphosphonates. Proton Conductivity and Application as Fillers in PEMFCs, IR Salcedo and RMP Colodrero and M Bazaga-Garcia and M Lopez- Gonzalez and C del Rio and K Xanthopoulos and KD Demadis and GB Hix and AD Furasova and D Choquesillo-Lazarte and P Olivera-Pastor and A Cabeza, ACS APPLIED MATERIALS & INTERFACES, 13, 15279-15291 (2021). (DOI: 10.1021/acsami.1c01441) (abstract)
Diffusion mechanism of bound Schottky defect in magnesium oxide, S Mahmoud and P Carrez and ML Dos Reis and N Mousseau and P Cordier, PHYSICAL REVIEW MATERIALS, 5, 033609 (2021). (DOI: 10.1103/PhysRevMaterials.5.033609) (abstract)
Nanomechanical characteristics of trapped oil droplets with nanoparticles: A molecular dynamics simulation, YH Chang and SB Xiao and YQ Fu and X Wang and ZL Zhang and JY He, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 203, 108649 (2021). (DOI: 10.1016/j.petrol.2021.108649) (abstract)
Spin-lattice model for cubic crystals, P Nieves and J Tranchida and S Arapan and D Legut, PHYSICAL REVIEW B, 103, 094437 (2021). (DOI: 10.1103/PhysRevB.103.094437) (abstract)
Strong, Hydrostable, and Degradable Straws Based on Cellulose-Lignin Reinforced Composites, XZ Wang and QQ Xia and SS Jing and C Li and QY Chen and B Chen and ZQ Pang and B Jiang and WT Gan and G Chen and MJ Cui and LB Hu and T Li, SMALL, 17, 2008011 (2021). (DOI: 10.1002/smll.202008011) (abstract)
Molecular insights into the weakening effect of water on cement/epoxy interface, ZC Yu and A Zhou and WY Ning and LH Tam, APPLIED SURFACE SCIENCE, 553, 149493 (2021). (DOI: 10.1016/j.apsusc.2021.149493) (abstract)
Structural evolution of a CuZr-based bulk metallic glass composite during cryogenic treatment observed by in-situ high-energy X-ray diffraction, P Xue and YJ Huang and S Pauly and FM Guo and Y Ren and SS Jiang and FY Guo and S Guo and HB Fan and ZL Ning and JF Sun, JOURNAL OF ALLOYS AND COMPOUNDS, 871, 159570 (2021). (DOI: 10.1016/j.jallcom.2021.159570) (abstract)
Study on Si-like and topologically close-packed structures during rapid solidification of Au-Si alloys, CY Ran and LL Zhou and YC Liang and YF Mo and Q Chen and ZA Tian and RS Liu and TH Gao and Q Xie, JOURNAL OF NON-CRYSTALLINE SOLIDS, 563, 120787 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120787) (abstract)
Sintering mechanism of copper nanoparticle sphere-plate of crystal misalignment: A study by molecular dynamics simulations, L Zhan and XY Zhu and XG Qin and MZ Wu and XX Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 12, 668-678 (2021). (DOI: 10.1016/j.jmrt.2021.03.029) (abstract)
Development of robust neural-network interatomic potential for molten salt, QJ Li and E Kucukbenli and S Lam and B Khaykovich and E Kaxiras and J Li, CELL REPORTS PHYSICAL SCIENCE, 2, 100359 (2021). (DOI: 10.1016/j.xcrp.2021.100359) (abstract)
Enhanced Hall-Petch strengthening in graphene/Cu nanocomposites, S Zhang and F Wang and P Huang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 87, 176-183 (2021). (DOI: 10.1016/j.jmst.2021.02.013) (abstract)
Crystal reorientation and plastic deformation of single-layer MoS2 and MoSe2 under uniaxial stress, AB Alencar and AB de Oliveira and H Chacham, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 125401 (2021). (DOI: 10.1088/1361-648X/abd5f5) (abstract)
Understanding the linear relation between pop-in excursion length and critical force for spherical nanoindentation, N Zhou and KI Elkhodary and L Zhang and S Tang, PHILOSOPHICAL MAGAZINE, 101, 1343-1363 (2021). (DOI: 10.1080/14786435.2021.1902588) (abstract)
Expanding carbon capture capacity: uncovering additional CO2 adsorption sites in imine-linked porous organic cages, ZJ Li and S Srebnik, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 10311-10320 (2021). (DOI: 10.1039/d0cp06708c) (abstract)
DNA Detection with Single-Layer Ti3C2 MXene Nanopore, P Yadav and ZL Cao and AB Farimani, ACS NANO, 15, 4861-4869 (2021). (abstract)
System Size-Dependent Transport Properties in Materials of Nanoscale Dimension, RC Dutta and CC Zuluaga-Bedoya and SK Bhatia, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 6963-6974 (2021). (DOI: 10.1021/acs.jpcc.1c01043) (abstract)
Atomic mechanism of cyclic healing effect in dual-phase metastable high entropy alloy, P Wang and ZC Song and QQ Li and HT Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 870, 159468 (2021). (DOI: 10.1016/j.jallcom.2021.159468) (abstract)
An experimental and molecular dynamics study of the superlubricity enabled by hydration lubrication, Q Ma and PH Qi and GN Dong, APPLIED SURFACE SCIENCE, 553, 149590 (2021). (DOI: 10.1016/j.apsusc.2021.149590) (abstract)
The oxidation of Fe/Ni alloy surface with supercritical water: A ReaxFF molecular dynamics simulation, LQ Ai and HS Huang and YS Zhou and M Chen and YJ Lu, APPLIED SURFACE SCIENCE, 553, 149519 (2021). (DOI: 10.1016/j.apsusc.2021.149519) (abstract)
Effects of Chain Length on the Structure and Dynamics of Semidilute Nanoparticle-Polymer Composites, AY Liu and H Emamy and JF Douglas and FW Starr, MACROMOLECULES, 54, 3041-3051 (2021). (DOI: 10.1021/acs.macromol.0c02500) (abstract)
An insight into the temperature-dependent sintering mechanisms of metal nanoparticles through MD-based microstructural analysis, A Malti and A Kardani and A Montazeri, POWDER TECHNOLOGY, 386, 30-39 (2021). (DOI: 10.1016/j.powtec.2021.03.037) (abstract)
Strain rate dependency of dislocation plasticity, HD Fan and QY Wang and JA El-Awady and D Raabe and M Zaiser, NATURE COMMUNICATIONS, 12, 1845 (2021). (DOI: 10.1038/s41467-021-21939-1) (abstract)
Performance and transition mechanism from acidity to basicity of amphoteric oxides (Al2O3 and B2O3) in SiO2-CaO-Al2O3-B2O3 system: A molecular dynamics study, ZS Bi and KJ Li and CH Jiang and JL Zhang and SF Ma and MM Sun and ZM Wang and HT Li, CERAMICS INTERNATIONAL, 47, 12252-12260 (2021). (DOI: 10.1016/j.ceramint.2021.01.074) (abstract)
Theory of nonvolatile resistive switching in monolayer molybdenum disulfide with passive electrodes, S Mitra and A Kabiraj and S Mahapatra, NPJ 2D MATERIALS AND APPLICATIONS, 5, 33 (2021). (DOI: 10.1038/s41699-021-00209-0) (abstract)
Evolution of the Graphene Layer in Hybrid Graphene/Silicon Carbide Heterostructures upon Heating, HTT Nguyen and DTN Tranh, EUROPEAN PHYSICAL JOURNAL D, 75, 105 (2021). (DOI: 10.1140/epjd/s10053-021-00062-2) (abstract)
Research on the nanocutting mechanism of Ni-Fe-Cr-based superalloys: Conventional cutting versus UEVC, P Zhang and XC Zhang and X Yu and YQ Wang, MATERIALS TODAY COMMUNICATIONS, 26, 101795 (2021). (DOI: 10.1016/j.mtcomm.2020.101795) (abstract)
Structural evolution of aluminum hydride nanoparticles in water using ReaxFF molecular dynamics method, L Song and FQ Zhao and SY Xu and CC Ye and XH Ju, MATERIALS TODAY COMMUNICATIONS, 26, 101804 (2021). (DOI: 10.1016/j.mtcomm.2020.101804) (abstract)
Deformation inhomogeneity at the crack tip of polycrystalline copper, A Rajput and SK Paul, MATERIALS TODAY COMMUNICATIONS, 26, 101781 (2021). (DOI: 10.1016/j.mtcomm.2020.101781) (abstract)
The fracture behavior of non-stoichiometric gadolinia-doped ceria solid electrolytes using molecular dynamics simulations, TY Guan and ZQ Yang and Y Sun and YZ Liu and YH Jing and WF Guo, MATERIALS TODAY COMMUNICATIONS, 26, 101793 (2021). (DOI: 10.1016/j.mtcomm.2020.101793) (abstract)
Effect of nanoscale defects on the thermal conductivity of graphene, MN Esfahani and M Jabbari and YB Xu and C Soutis, MATERIALS TODAY COMMUNICATIONS, 26, 101856 (2021). (DOI: 10.1016/j.mtcomm.2020.101856) (abstract)
Molecular dynamics study on friction property between fused silica and SiC mold in high temperature molding, Y Wu and B Zou and L Li, MATERIALS TODAY COMMUNICATIONS, 26, 101878 (2021). (DOI: 10.1016/j.mtcomm.2020.101878) (abstract)
Molecular dynamics simulation of nanocrack propagation mechanism of polycrystalline titanium under tension deformation in nanoscale, JY Li and LG Dong and HC Xie and WQ Meng and XM Zhang and JR Zhang and WH Zhao, MATERIALS TODAY COMMUNICATIONS, 26, 101837 (2021). (DOI: 10.1016/j.mtcomm.2020.101837) (abstract)
Tuning shear mechanical properties and tensile strength anisotropy of monolayer black phosphorene: A molecular dynamics study, SM Hatam-Lee and H Peer-Mohammadi and A Rajabpour, MATERIALS TODAY COMMUNICATIONS, 26, 101796 (2021). (DOI: 10.1016/j.mtcomm.2020.101796) (abstract)
Searching for Aquamelt Behavior among Silklike Biomimetics during Fibrillation under Flow, S Donets and O Guskova and JU Sommer, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 3238-3250 (2021). (DOI: 10.1021/acs.jpcb.1c00647) (abstract)
Heat transport and surface functionalization in nanocomposites of boron nitride nanotubes and polyethylene, YY Ren and Y Wu and B Xiao and K Wu and D Cubero, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 9604-9610 (2021). (DOI: 10.1039/d1cp00419k) (abstract)
Deciphering water-solid reactions during hydrothermal corrosion of SiC, JQ Xi and C Liu and D Morgan and I Szlufarska, ACTA MATERIALIA, 209, 116803 (2021). (DOI: 10.1016/j.actamat.2021.116803) (abstract)
Anomalous dislocation core structure in shock compressed bcc high- entropy alloys, L Zhao and HX Zong and XD Ding and T Lookman, ACTA MATERIALIA, 209, 116801 (2021). (DOI: 10.1016/j.actamat.2021.116801) (abstract)
Phase stability of Au-Li binary systems studied using neural network potential, K Shimizu and EF Arguelles and WW Li and Y Ando and E Minamitani and S Watanabe, PHYSICAL REVIEW B, 103, 094112 (2021). (DOI: 10.1103/PhysRevB.103.094112) (abstract)
Mesoscale insights on the structure, mechanical performances and the damage process of calcium-silicate-hydrate, DS Hou and W Zhang and P Wang and MH Wang and HZ Zhang, CONSTRUCTION AND BUILDING MATERIALS, 287, 123031 (2021). (DOI: 10.1016/j.conbuildmat.2021.123031) (abstract)
Collisions between micro-sized aggregates: role of porosity, mass ratio, and impact velocity, MB Planes and EN Millan and HM Urbassek and EM Bringa, MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 503, 1717-1733 (2021). (DOI: 10.1093/mnras/stab610) (abstract)
Effects of light-ion low-fluence implantation on the pressure response of double-walled carbon nanotubes, GR Hearne and L Kapesi and RM Erasmus and SR Naidoo and R Warmbier, PHYSICAL REVIEW MATERIALS, 5, 033607 (2021). (DOI: 10.1103/PhysRevMaterials.5.033607) (abstract)
Computational modelling of cold rolling of ferritic iron containing epsilon-Cu precipitates, J Syarif and K Badawy, MATERIALS TODAY COMMUNICATIONS, 27, 102253 (2021). (DOI: 10.1016/j.mtcomm.2021.102253) (abstract)
Crystallization behavior of Fe70Ni10Cr20 during rapid solidification under different cooling rates, ZW Luo and Z Tian and YC Liang and Q Xie, MATERIALS TODAY COMMUNICATIONS, 27, 102255 (2021). (DOI: 10.1016/j.mtcomm.2021.102255) (abstract)
Efficient implementation of atom-density representations, F Musil and M Veit and A Goscinski and G Fraux and MJ Willatt and M Stricker and T Junge and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 154, 114109 (2021). (DOI: 10.1063/5.0044689) (abstract)
On the Gibbs-Thomson equation for the crystallization of confined fluids, L Scalfi and B Coasne and B Rotenberg, JOURNAL OF CHEMICAL PHYSICS, 154, 114711 (2021). (DOI: 10.1063/5.0044330) (abstract)
Evaluation of the work of adhesion at the interface between a surface- modified metal oxide and an organic solvent using molecular dynamics simulations, T Saito and E Shoji and M Kubo and T Tsukada and G Kikugawa and D Surblys, JOURNAL OF CHEMICAL PHYSICS, 154, 114703 (2021). (DOI: 10.1063/5.0040900) (abstract)
Molecular dynamics simulations of the formation of Ag nanoparticles assisted by PVP, C Balbuena and MM Gianetti and ER Soule, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 6677-6684 (2021). (DOI: 10.1039/d1cp00211b) (abstract)
Molecular-dynamics simulations on the mesophase transition induced by oscillatory shear in imidazolium-based ionic liquid crystals, M Liu and H Shiba and HS Liu and HL Peng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 6496-6508 (2021). (DOI: 10.1039/d0cp05677d) (abstract)
A heat and force locating sensor with nanoscale precision: a knitted graphene sheet, N Wei and Z Li and ZH Li and C Zhang and CL Wang and JH Zhao and K Cai, NANOSCALE, 13, 5826-5833 (2021). (DOI: 10.1039/d0nr08829c) (abstract)
Strain-controlled DHP-graphene for ultrahigh-performance hydrogen purification, MH Wang and WR Zhai and SN Zhou and XQ Lu and CML Wu, APPLIED SURFACE SCIENCE, 553, 149575 (2021). (DOI: 10.1016/j.apsusc.2021.149575) (abstract)
Structures and energetics of semicoherent interfaces of precipitates in hcp/bcc systems: A molecular dynamics study, JY Zhang and FZ Dai and ZP Sun and WZ Zhang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 67, 50-60 (2021). (DOI: 10.1016/j.jmst.2020.06.021) (abstract)
Nature and Shape of Stacking Faults in 3C-SiC by Molecular Dynamics Simulations, L Barbisan and A Sarikov and A Marzegalli and F Montalenti and L Miglio, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 258, 2000598 (2021). (DOI: 10.1002/pssb.202000598) (abstract)
Simulation of interaction behavior between dislocation and graphene during nanoindentation of graphene/aluminum matrix nanocomposites, RQ Han and HY Song and MR An and WW Li and JL Ma, ACTA PHYSICA SINICA, 70, 066201 (2021). (DOI: 10.7498/aps.70.20201591) (abstract)
Deuteration and Polymers: Rich History with Great Potential, LW Li and J Jakowski and C Do and KL Hong, MACROMOLECULES, 54, 3555-3584 (2021). (DOI: 10.1021/acs.macromol.0c02284) (abstract)
Fast estimation on the pressure of detonation products of cyclotetramethylene tetranitramine through molecular dynamics simulations, LL Song and XY Huo and L Zhang and YJ Xie and ML Yang, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 35, 2150106 (2021). (DOI: 10.1142/S021797922150106X) (abstract)
Simulation of large molecular systems with electronically-derived forces, J Castangna and F Martelli and KE Jordan and J Crain, COMPUTER PHYSICS COMMUNICATIONS, 264, 107959 (2021). (DOI: 10.1016/j.cpc.2021.107959) (abstract)
Bayesian force fields from active learning for simulation of inter- dimensional transformation of stanene, Y Xie and J Vandermause and LX Sun and A Cepellotti and B Kozinsky, NPJ COMPUTATIONAL MATERIALS, 7, 40 (2021). (DOI: 10.1038/s41524-021-00510-y) (abstract)
Understanding Hypervelocity Sampling of Biosignatures in Space Missions, A Jaramillo-Botero and ML Cable and AE Hofmann and M Malaska and R Hodyss and J Lunine, ASTROBIOLOGY, 21, 421-442 (2021). (DOI: 10.1089/ast.2020.2301) (abstract)
Molecular Insights into the Correlation between Microstructure and Thermal Conductivity of Zeolitic Imidazolate Frameworks, RH Cheng and W Li and W Wei and J Huang and S Li, ACS APPLIED MATERIALS & INTERFACES, 13, 14141-14149 (2021). (DOI: 10.1021/acsami.0c21220) (abstract)
DFT and force-field based MD simulations of formamide intercalation in LDH and its exfoliated form, SR Tavares and PIR Moraes and AA Leitao, APPLIED SURFACE SCIENCE, 552, 149450 (2021). (DOI: 10.1016/j.apsusc.2021.149450) (abstract)
Unseeded, spontaneous nucleation of spherulitic magnesium calcite, M Prus and CH Li and K Kedra-Krolik and W Piasecki and K Lament and T Begovic and P Zarzycki, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 593, 359-369 (2021). (DOI: 10.1016/j.jcis.2021.03.002) (abstract)
Comparative Molecular Dynamics Study of the Roles of Anion-Cation and Cation-Cation Correlation in Cation Diffusion in Li2B12H12 and LiCB11H12, K Sau and T Ikeshoji and S Kim and S Takagi and SI Orimo, CHEMISTRY OF MATERIALS, 33, 2357-2369 (2021). (DOI: 10.1021/acs.chemmater.0c04473) (abstract)
A study of influence factors to improve the heat transfer of pure- polydimethylsiloxane (PDMS): A molecular dynamics study, YZ Du and SS Liu and SD Yuan and H Zhang and SL Yuan, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 618, 126409 (2021). (DOI: 10.1016/j.colsurfa.2021.126409) (abstract)
Universal Relation for Effective Interaction between Polymer-Grafted Nanoparticles, NK Hansoge and A Gupta and H White and A Giuntoli and S Keten, MACROMOLECULES, 54, 3052-3064 (2021). (DOI: 10.1021/acs.macromol.0c02600) (abstract)
On shockwave propagation and attenuation in poly(ethylene glycol) diacrylate hydrogels, K Luo and G Subhash and DE Spearot, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 118, 104423 (2021). (DOI: 10.1016/j.jmbbm.2021.104423) (abstract)
Tuning wettability and surface order of MWCNTs by functionalization for water desalination, AS Kazemi and ZE Nataj and Y Abdi and MA Abdol, DESALINATION, 508, 115049 (2021). (DOI: 10.1016/j.desal.2021.115049) (abstract)
Machine Learning Solvation Environments in Conductive Polymers: Application to ProDOT-2Hex with Solvent Swelling, IB Magdau and TF Miller, MACROMOLECULES, 54, 3377-3387 (2021). (DOI: 10.1021/acs.macromol.0c02132) (abstract)
Identifying packing features of atoms with distinct dynamic behaviors in metallic glass by machine-learning method, YC Wu and WH Wang and PF Guan and HY Bai, SCIENCE CHINA-MATERIALS, 64, 1820-1826 (2021). (DOI: 10.1007/s40843-020-1626-3) (abstract)
Understanding Electric Field-Dependent Structure Variation of Functional Ionic Liquids at the Electrode Interface, JY Qin and M Wang and YL Wang and CL Wang and YM Lu and F Huo and HY He, CHEMELECTROCHEM, 8, 1588-1595 (2021). (DOI: 10.1002/celc.202100135) (abstract)
Molecular Origin of Strain-Induced Chain Alignment in PDPP-Based Semiconducting Polymeric Thin Films, S Zhang and A Alesadi and GT Mason and KL Chen and G Freychet and L Galuska and YH Cheng and PBJS Onge and MU Ocheje and GR Ma and ZY Qian and S Dhakal and Z Ahmad and C Wang and YC Chiu and S Rondeau-Gagne and WJ Xia and XD Gu, ADVANCED FUNCTIONAL MATERIALS, 31, 2100161 (2021). (DOI: 10.1002/adfm.202100161) (abstract)
Thermally conductive ultra-low-k dielectric layers based on two- dimensional covalent organic frameworks, AM Evans and A Giri and VK Sangwan and SN Xun and M Bartnof and CG Torres-Castanedo and HB Balch and MS Rahn and NP Bradshaw and E Vitaku and DW Burke and H Li and MJ Bedzyk and F Wang and JL Bredas and JA Malen and AJH McGaughey and MC Hersam and WR Dichtel and PE Hopkins, NATURE MATERIALS, 20, 1142-+ (2021). (DOI: 10.1038/s41563-021-00934-3) (abstract)
The microstructures and mechanical properties of nanocrystalline Li2SiO3: molecular dynamics simulations, YH Shen and Y Yu and XG Kong and J Deng and XF Tian and YJ Liang, RSC ADVANCES, 11, 9874-9879 (2021). (DOI: 10.1039/d0ra10770k) (abstract)
Binding Dynamics of Disordered Linker Histone H1 with a Nucleosomal Particle, H Wu and Y Dalal and GA Papoian, JOURNAL OF MOLECULAR BIOLOGY, 433, 166881 (2021). (DOI: 10.1016/j.jmb.2021.166881) (abstract)
Stable and Efficient Nanofilm Pure Evaporation on Nanopillar Surfaces, JH Pu and SK Wang and J Sun and W Wang and HS Wang, LANGMUIR, 37, 3731-3739 (2021). (DOI: 10.1021/acs.langmuir.1c00236) (abstract)
Relaxation, crystal nucleation, kinetic spinodal and Kauzmann temperature in supercooled zinc selenide, L Separdar and JP Rino and ED Zanotto, COMPUTATIONAL MATERIALS SCIENCE, 193, 110421 (2021). (DOI: 10.1016/j.commatsci.2021.110421) (abstract)
Stress Sensitivity for the Occurrence of Coalbed Gas Outbursts: A Reactive Force Field Molecular Dynamics Study, J Wang and QL Hou and FG Zeng and GJ Guo, ENERGY & FUELS, 35, 5801-5807 (2021). (DOI: 10.1021/acs.energyfuels.0c04201) (abstract)
Collective excitations and flat-band plasmon in twisted bilayer graphene near the magic angle, XH Kuang and Z Zhan and SJ Yuan, PHYSICAL REVIEW B, 103, 115431 (2021). (DOI: 10.1103/PhysRevB.103.115431) (abstract)
Molecular dynamics study of electrocoalescence of pure water and salty nanodroplets, LJ Li and QQ Cao and H Liu and X Qiao, JOURNAL OF MOLECULAR LIQUIDS, 332, 115895 (2021). (DOI: 10.1016/j.molliq.2021.115895) (abstract)
Efficient approaches to solutions of partition function for condensed matters, BY Ning and LC Gong and TC Weng and XJ Ning, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 115901 (2021). (DOI: 10.1088/1361-648X/abd33b) (abstract)
Molecular dynamics simulation of shock-induced microscopic bubble collapse, SP Zhan and HT Duan and L Pan and JS Tu and D Jia and T Yang and J Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 8446-8455 (2021). (DOI: 10.1039/d1cp00406a) (abstract)
PRISMS-Fatigue computational framework for fatigue analysis in polycrystalline metals and alloys, M Yaghoobi and KS Stopka and A Lakshmanan and V Sundararaghavan and JE Allison and DL McDowell, NPJ COMPUTATIONAL MATERIALS, 7, 38 (2021). (DOI: 10.1038/s41524-021-00506-8) (abstract)
Investigation of hydrogen adsorption behavior of graphene under varied conditions using a novel energy-centered method, N Luhadiya and SI Kundalwal and SK Sahu, CARBON LETTERS, 31, 655-666 (2021). (DOI: 10.1007/s42823-021-00236-3) (abstract)
A new model for dissipative particle dynamics boundary condition of walls with different wettabilities, YY Wang and JW She and ZW Zhou, APPLIED MATHEMATICS AND MECHANICS-ENGLISH EDITION, 42, 467-484 (2021). (DOI: 10.1007/s10483-021-2697-9) (abstract)
Anisotropic shock responses of nanoporous Al by molecular dynamics simulations, X Tian and KP Ma and GY Ji and JZ Cui and Y Liao and MZ Xiang, PLOS ONE, 16, e0247172 (2021). (DOI: 10.1371/journal.pone.0247172) (abstract)
Is Ice Nucleation by Organic Crystals Nonclassical? An Assessment of the Monolayer Hypothesis of Ice Nucleation, AK Metya and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 4607-4624 (2021). (DOI: 10.1021/jacs.0c12012) (abstract)
Nucleation and Evolution of Plasticity in Nanocrystalline Bcc-Iron under Shear Loading, KP Zolnikov and DS Kryzhevich and AV Korchuganov, RUSSIAN PHYSICS JOURNAL, 63, 1854-1860 (2021). (DOI: 10.1007/s11182-021-02243-3) (abstract)
Quasi-continuous melting of model polymer monolayers prompts reinterpretation of polymer melting, RB Zhang and WS Fall and KW Hall and GA Gehring and XB Zeng and G Ungar, NATURE COMMUNICATIONS, 12, 1710 (2021). (DOI: 10.1038/s41467-021-21799-9) (abstract)
Carbon nanothreads enable remarkable enhancement in the thermal conductivity of polyethylene, HF Zhan and Y Zhou and G Zhang and JH Zhu and WH Zhang and CF Lu and YT Gu, NANOSCALE, 13, 6934-6943 (2021). (DOI: 10.1039/d1nr00356a) (abstract)
Selection rules of twistronic angles in two-dimensional material flakes via dislocation theory, SZ Zhu and E Annevelink and P Pochet and HT Johnson, PHYSICAL REVIEW B, 103, 115427 (2021). (DOI: 10.1103/PhysRevB.103.115427) (abstract)
dPOLY: Deep Learning of Polymer Phases and Phase Transition, D Bhattacharya and TK Patra, MACROMOLECULES, 54, 3065-3074 (2021). (DOI: 10.1021/acs.macromol.0c02655) (abstract)
A multiscale coarse-grained model of the SARS-CoV-2 virion, A Yu and AJ Pak and P He and V Monje-Galvan and L Casalino and Z Gaieb and AC Dommer and RE Amaro and GA Voth, BIOPHYSICAL JOURNAL, 120, 1097-1104 (2021). (DOI: 10.1016/j.bpj.2020.10.048) (abstract)
Liquid Structure and Thermophysical Properties of Ternary Ni-Fe-Co Alloys Explored by Molecular Dynamics Simulations and Electrostatic Levitation Experiments, JF Zhao and HP Wang and PF Zou and CH Zheng and MJ Lin and L Hu and B Wei, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 52, 1732-1748 (2021). (DOI: 10.1007/s11661-021-06185-w) (abstract)
Reactive molecular dynamic investigation of the oxidative aging impact on asphalt, Y Yang and YX Wang and J Cao and ZG Xu and YL Li and YH Liu, CONSTRUCTION AND BUILDING MATERIALS, 279, 121298 (2021). (DOI: 10.1016/j.conbuildmat.2020.121298) (abstract)
Effects of High and Low Salt Concentrations in Electrolytes at Lithium- Metal Anode Surfaces Using DFT-ReaxFF Hybrid Molecular Dynamics Method, Y Liu and QT Sun and PP Yu and Y Wu and L Xu and H Yang and M Xie and T Cheng and WA Goddard, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 2922-2929 (2021). (DOI: 10.1021/acs.jpclett.1c00279) (abstract)
Influence of Trapezoidal Cavity on the Wettability of Hydrophobic Surface: A Molecular Dynamics Study, PY Wang and L He and XK Sun and HQ Lv and ZQ Wang, LANGMUIR, 37, 3575-3584 (2021). (DOI: 10.1021/acs.langmuir.0c03470) (abstract)
Primary radiation damage characteristics in displacement cascades of FeCrAl alloys, TZ Ye and H Yao and YW Wu and J Zhang and JM Wu and MJ Wang and WX Tian and GH Su and SZ Qiu, JOURNAL OF NUCLEAR MATERIALS, 549, 152909 (2021). (DOI: 10.1016/j.jnucmat.2021.152909) (abstract)
Grain boundary energy landscape from the shape analysis of synthetically stabilized embedded grains, AA Schratt and I Steinbach and V Mohles, COMPUTATIONAL MATERIALS SCIENCE, 193, 110384 (2021). (DOI: 10.1016/j.commatsci.2021.110384) (abstract)
Phonon modes contribution in thermal rectification in graphene-C3B junction: A molecular dynamics study, L Kiani and J Hasanzadeh and F Yousefi and PA Anaraki, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 131, 114724 (2021). (DOI: 10.1016/j.physe.2021.114724) (abstract)
Scaling Theory of Neutral Sequence-Specific Polyampholytes, AM Rumyantsev and NE Jackson and A Johner and JJ De Pablo, MACROMOLECULES, 54, 3232-3246 (2021). (DOI: 10.1021/acs.macromol.0c02515) (abstract)
Panorama of "fuzz" growth on tungsten surface under He irradiation, WW Zhang and PH Shi and BD Yao and L Wu and XY Wu and LQ Shi and YX Wang, APPLIED SURFACE SCIENCE, 542, 148543 (2021). (DOI: 10.1016/j.apsusc.2020.148543) (abstract)
Glass fiber-epoxy interactions in the presence of silane: A molecular dynamics study, SC Chowdhury and R Prosser and TW Sirk and RM Elder and JW Gillespie, APPLIED SURFACE SCIENCE, 542, 148738 (2021). (DOI: 10.1016/j.apsusc.2020.148738) (abstract)
Porous Ionic Liquids: Structure, Stability, and Gas Absorption Mechanisms, J Avila and C Cervinka and PY Dugas and AAH Padua and MC Gomes, ADVANCED MATERIALS INTERFACES, 8, 2001982 (2021). (DOI: 10.1002/admi.202001982) (abstract)
Molecular dynamics simulation of phonon thermal transport in nanotwinned diamond with a new optimized Tersoff potential, LP Shi and XL Ma and MW Li and YS Zhong and L Yang and WL Yin and XD He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 8336-8343 (2021). (DOI: 10.1039/d1cp00399b) (abstract)
A Comprehensive Investigation on the Microstructure and Thermal Conductivity of CaO-Al2O3 Based Mold Slags: Equilibrium Molecular Dynamics Simulations, Z Wang and GH Wen and Q Liu and P Tang and WB Jiang and SH Huang, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 52, 1574-1581 (2021). (DOI: 10.1007/s11663-021-02124-7) (abstract)
Tuning the mechanical properties of nanoglass-metallic glass composites with brick and mortar designs, SY Yuan and PS Branicio, SCRIPTA MATERIALIA, 194, 113639 (2021). (DOI: 10.1016/j.scriptamat.2020.113639) (abstract)
Solute softening and vacancy generation by diffusion-less dislocation climb in magnesium alloys, P Yi, SCRIPTA MATERIALIA, 194, 113692 (2021). (DOI: 10.1016/j.scriptamat.2020.113692) (abstract)
Mitigating the Hall-Petch breakdown in nanotwinned Cu by amorphous intergranular films, JW Xiao and C Deng, SCRIPTA MATERIALIA, 194, 113682 (2021). (DOI: 10.1016/j.scriptamat.2020.113682) (abstract)
Self-assembly of solid nanoclusters in molybdenum under gas ion implantation, C Sun and C Jiang and E Jossou and M Topsakal and SK Gill and LE Ecker and J Gan, SCRIPTA MATERIALIA, 194, 113651 (2021). (DOI: 10.1016/j.scriptamat.2020.113651) (abstract)
Alloying induces directionally-dependent mobility and alters migration mechanisms of faceted grain boundaries, MJ McCarthy and TJ Rupert, SCRIPTA MATERIALIA, 194, 113643 (2021). (DOI: 10.1016/j.scriptamat.2020.113643) (abstract)
The first order L-G phase transition in liquid Ag and Ag-Cu alloys is driven by deviatoric strain, Q An and WL Johnson and K Samwer and SL Corona and WA Goddard, SCRIPTA MATERIALIA, 194, 113695 (2021). (DOI: 10.1016/j.scriptamat.2020.113695) (abstract)
Probing Molecular Assembly of Small Organic Molecules during Meniscus- Guided Coating Using Experimental and Molecular Dynamics Approaches, SM Guthrie and Y Gao and KH Stone and BX Xu and G Giri, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 6269-6277 (2021). (DOI: 10.1021/acs.jpcc.0c10531) (abstract)
A multiscale simulation approach to grinding ferrous surfaces for process optimization, SJ Eder and S Leroch and PG Grutzmacher and T Spenger and H Heckes, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 194, 106186 (2021). (DOI: 10.1016/j.ijmecsci.2020.106186) (abstract)
Diverse Phases of Carbonaceous Materials from Stochastic Simulations, S Monti and G Barcaro and WA Goddard and A Fortunelli, ACS NANO, 15, 6369-6385 (2021). (DOI: 10.1021/acsnano.0c08029) (abstract)
Nucleation of coupled body-centered-cubic and closed-packed structures in liquid Ni-Cr alloys, D Choudhuri and S Matteson and R Knox, SCRIPTA MATERIALIA, 199, 113857 (2021). (DOI: 10.1016/j.scriptamat.2021.113857) (abstract)
Superheating and melting mechanisms of YBa2Cu3O7-x surfaces, SM Huang and YY Chen and X Yao and ZH Jin, JOURNAL OF APPLIED PHYSICS, 129, 105302 (2021). (DOI: 10.1063/5.0033084) (abstract)
A dissipative particle dynamics model for studying dynamic phenomena in colloidal rod suspensions, YW Liu and A Widmer-Cooper, JOURNAL OF CHEMICAL PHYSICS, 154, 104120 (2021). (DOI: 10.1063/5.0041285) (abstract)
Mechanical hydrolysis imparts self-destruction of water molecules under steric confinement, E Hosseini and M Zakertabrizi and AH Korayem and P Carbone and A Esfandiar and R Shahsavari, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 5999-6008 (2021). (DOI: 10.1039/d0cp06186g) (abstract)
Simulations of the IR and Raman spectra of water confined in amorphous silica slit pores, HS Senanayake and JA Greathouse and AG Ilgen and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 154, 104503 (2021). (DOI: 10.1063/5.0040739) (abstract)
New insights into physics of explosive water boiling derived from molecular dynamics simulations, M Ilic and VD Stevanovic and S Milivojevic and MM Petrovic, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 172, 121141 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121141) (abstract)
Structural and Dynamical Coupling in Solvent-Free Polymer Brushes Elucidated by Molecular Dynamics Simulations, YY Chang and HY Yu, LANGMUIR, 37, 3331-3345 (2021). (DOI: 10.1021/acs.langmuir.0c03422) (abstract)
Origins of ductile plasticity in a polycrystalline gallium arsenide during scratching: MD simulation study, PF Fan and S Goel and XC Luo and YD Yan and YQ Geng and Y He, APPLIED SURFACE SCIENCE, 552, 149489 (2021). (DOI: 10.1016/j.apsusc.2021.149489) (abstract)
Modeling and computation of thermal and optical properties in silicene supported honeycomb bilayer and heterobilayer nanostructures, M Noshin and AI Khan and R Chakraborty and S Subrina, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 129, 105776 (2021). (DOI: 10.1016/j.mssp.2021.105776) (abstract)
Adhesion between asphalt molecules and acid aggregates under extreme temperature: A ReaxFF reactive molecular dynamics study, ZG Xu and YX Wang and J Cao and JR Chai and C Cao and Z Si and YL Li, CONSTRUCTION AND BUILDING MATERIALS, 285, 122882 (2021). (DOI: 10.1016/j.conbuildmat.2021.122882) (abstract)
Tailoring Antifouling Properties of Nanocarriers via Entropic Collision of Polymer Grafting, SJ Li and XH Shi, ACS NANO, 15, 5725-5734 (2021). (DOI: 10.1021/acsnano.1c01173) (abstract)
Theoretical prediction on the redox potentials of rare-earth ions by deep potentials, J Zhao and WS Liang and GM Lu, IONICS, 27, 2079-2088 (2021). (DOI: 10.1007/s11581-021-03988-0) (abstract)
A concurrent atomistic-crystal plasticity multiscale model for crack propagation in crystalline metallic materials, S Chakraborty and S Ghosh, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 379, 113748 (2021). (DOI: 10.1016/j.cma.2021.113748) (abstract)
Influence of nanostructure morphology on the heat transfer and flow characteristics in nanochannel, ST Yao and JS Wang and XL Liu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 165, 106927 (2021). (DOI: 10.1016/j.ijthermalsci.2021.106927) (abstract)
Quantitative Kinetic Model of CO2 Absorption in Aqueous Tertiary Amine Solvents, X Rozanska and E Wimmer and F de Meyer, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 1814-1824 (2021). (DOI: 10.1021/acs.jcim.0c01386) (abstract)
Decoding the physical principles of two-component biomolecular phase separation, YJ Zhang and B Xu and BG Weiner and Y Meir and NS Wingreen, ELIFE, 10, e62403 (2021). (DOI: 10.7554/eLife.62403) (abstract)
Machine Learning Force Fields, OT Unke and S Chmiela and HE Sauceda and M Gastegger and I Poltaysky and KT Schutt and A Tkatchenko and KR Muller, CHEMICAL REVIEWS, 121, 10142-10186 (2021). (DOI: 10.1021/acs.chemrev.0c01111) (abstract)
Atomistic Simulation on the Mechanical Properties of Diffusion Bonded Zr-Cu Metallic Glasses with Oxidized Interfaces, T Li and GP Zheng, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 52, 1939-1946 (2021). (DOI: 10.1007/s11661-021-06204-w) (abstract)
A Hotspot's Better Half: Non-Equilibrium Intra-Molecular Strain in Shock Physics, BW Hamilton and MP Kroonblawd and CY Li and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 2756-2762 (2021). (DOI: 10.1021/acs.jpclett.1c00233) (abstract)
Energetics and diffusional properties of helium in W-Ta systems studied by a new ternary potential, YC Chen and JZ Fang and XC Liao and N Gao and WY Hu and HB Zhou and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 549, 152913 (2021). (DOI: 10.1016/j.jnucmat.2021.152913) (abstract)
How Crystallization Affects the Oriented Attachment of Silver Nanocrystals, GM Faccin and ZS Pereira and EZ da Silva, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 6812-6820 (2021). (DOI: 10.1021/acs.jpcc.0c10321) (abstract)
On the cyclic fatigue of adhesively bonded aluminium: Experiments and molecular dynamics simulation, K Kanamori and Y Kimoto and S Toriumi and A Yonezu, INTERNATIONAL JOURNAL OF ADHESION AND ADHESIVES, 107, 102848 (2021). (DOI: 10.1016/j.ijadhadh.2021.102848) (abstract)
Effects of solid/liquid interface on size-dependent specific heat capacity of nanoscale water films: Insight from molecular simulations, L Jin and SFM Noraldeen and LP Zhou and XZ Du, FLUID PHASE EQUILIBRIA, 537, 113001 (2021). (DOI: 10.1016/j.fluid.2021.113001) (abstract)
Grain boundary phase transformation in a CrCoNi complex concentrated alloy, FH Cao and Y Chen and ST Zhao and E Ma and LH Dai, ACTA MATERIALIA, 209, 116786 (2021). (DOI: 10.1016/j.actamat.2021.116786) (abstract)
Effects of hydrogen on the deformation mechanism of face-centred cubic Fe-C single crystal with nanovoid: A molecular dynamics simulation, Y Jiao and WJ Dan and WG Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 870, 159330 (2021). (DOI: 10.1016/j.jallcom.2021.159330) (abstract)
Effect of abrasive particle shape on the development of silicon substrate during nano-grinding, YH Huang and MC Wang and JM Li and FL Zhu, COMPUTATIONAL MATERIALS SCIENCE, 193, 110420 (2021). (DOI: 10.1016/j.commatsci.2021.110420) (abstract)
Molecular dynamics simulation of evaporation of R32 on the solid surface, XX Deng and ZZ Li and WJ Li, MODERN PHYSICS LETTERS B, 35, 2150133 (2021). (DOI: 10.1142/S0217984921501335) (abstract)
Atomistic simulation of displacement damage and effective nonionizing energy loss in InAs, NJ Chen and DH Huang and ER Heller and DA Cardimona and F Gao, PHYSICAL REVIEW MATERIALS, 5, 033603 (2021). (DOI: 10.1103/PhysRevMaterials.5.033603) (abstract)
Theoretical formation of carbon nanomembranes under realistic conditions using classical molecular dynamics, J Ehrens and F Gayk and P Vorndamme and T Heitmann and N Biere and D Anselmetti and XH Zhang and A Golzhauser and J Schnack, PHYSICAL REVIEW B, 103, 115416 (2021). (DOI: 10.1103/PhysRevB.103.115416) (abstract)
Dislocation nucleation in Al single crystal at shear parallel to (111) plane: Molecular dynamics simulations and nucleation theory with artificial neural networks, AE Mayer and VS Krasnikov and VV Pogorelko, INTERNATIONAL JOURNAL OF PLASTICITY, 139, 102953 (2021). (DOI: 10.1016/j.ijplas.2021.102953) (abstract)
Effect of Surface Type on the Flow Characteristics in Shale Nanopores, SY Zhan and YL Su and MJ Lu and MY Cai and JG Fu and ZP Liu and KY Wang and Q Han, GEOFLUIDS, 2021, 6641922 (2021). (DOI: 10.1155/2021/6641922) (abstract)
Atomic-level breakdown of Green-Kubo relations provides new insight into the mechanisms of thermal conduction, L Manjunatha and H Takamatsu and JJ Cannon, SCIENTIFIC REPORTS, 11, 5597 (2021). (DOI: 10.1038/s41598-021-84446-9) (abstract)
Atomic scale insights into the fracture behavior along (1210) and (1010) oriented twin boundaries in titanium, L Chang and CY Zhou and XH He, MATERIALS LETTERS, 292, 129615 (2021). (DOI: 10.1016/j.matlet.2021.129615) (abstract)
Dislocation-mediated plasticity in the Al2Cu theta-phase, D Andre and Z Xie and F Ott and JT Purstl and N Lohrey and WJ Clegg and S Sandlobes- Haut and S Korte-Kerzel, ACTA MATERIALIA, 209, 116748 (2021). (DOI: 10.1016/j.actamat.2021.116748) (abstract)
Transition Path Sampling as Markov Chain Monte Carlo of Trajectories: Recent Algorithms, Software, Applications, and Future Outlook, PG Bolhuis and DWH Swenson, ADVANCED THEORY AND SIMULATIONS, 4, 2000237 (2021). (DOI: 10.1002/adts.202000237) (abstract)
Molecular Dynamics Simulations Study on the Shear Viscosity, Density, and Equilibrium Interfacial Tensions of CO2 + Brines and Brines + CO2 + n-Decane Systems, A Aminian and B ZareNezhad, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 2707-2718 (2021). (DOI: 10.1021/acs.jpcb.0c10883) (abstract)
Seipin accumulates and traps diacylglycerols and triglycerides in its ring-like structure, V Zoni and R Khaddaj and I Lukmantara and W Shinoda and HY Yang and R Schneiter and S Vanni, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2017205118 (2021). (DOI: 10.1073/pnas.2017205118) (abstract)
Nonequilibrium dynamics and action at a distance in transcriptionally driven DNA supercoiling, YAG Fosado and D Michieletto and CA Brackley and D Marenduzzo, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e1905215118 (2021). (DOI: 10.1073/pnas.1905215118) (abstract)
Effects of pH on inhibitor-doped hybrid protective sol-gel coatings on the copper electrode surface, J Balaji and TH Oh and MG Sethuraman, JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS, 119, 259-268 (2021). (DOI: 10.1016/j.jtice.2021.02.006) (abstract)
Polymer-Water Interaction Enabled Intelligent Moisture Regulation in Hydrogels, YX Liu and XW Liu and B Duan and ZH Yu and T Cheng and LY Yu and L Liu and K Liu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 2587-2592 (2021). (DOI: 10.1021/acs.jpclett.1c00034) (abstract)
Stacking fault and transformation-induced plasticity in nanocrystalline high-entropy alloys, JW Xiao and N Wu and O Ojo and C Deng, JOURNAL OF MATERIALS RESEARCH, 36, 2705-2714 (2021). (DOI: 10.1557/s43578-021-00140-6) (abstract)
On the Mechanical Properties of Popgraphene-Based Nanotubes: a Reactive Molecular Dynamics Study, WHS Brandao and AL Aguiar and LA Ribeiro and DS Galvao and JM De Sousa, CHEMPHYSCHEM, 22, 701-707 (2021). (DOI: 10.1002/cphc.202000840) (abstract)
Molecular dynamics simulation of sub/supercritical evaporation with n-butanol/n-heptane blended fuel, MR Wei and SW Yang and H Sun and Y Wang and GL Guo, FUEL, 294, 120556 (2021). (DOI: 10.1016/j.fuel.2021.120556) (abstract)
Relative relevance of mobility and driving force on edge dislocation climb by the vacancy mechanism, E Martinez and A Alankar and A Caro and T Jourdan, COMPUTATIONAL MATERIALS SCIENCE, 193, 110378 (2021). (DOI: 10.1016/j.commatsci.2021.110378) (abstract)
Not only in silico drug discovery: Molecular modeling towards in silico drug delivery formulations, T Casalini, JOURNAL OF CONTROLLED RELEASE, 332, 390-417 (2021). (DOI: 10.1016/j.jconrel.2021.03.005) (abstract)
Coordinated grain boundary deformation governed nanograin annihilation in shear cycling, YB Chen and QS Huang and Q Zhu and KX Song and YJ Zhou and HF Zhou and JW Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 86, 180-191 (2021). (DOI: 10.1016/j.jmst.2021.01.032) (abstract)
Molecular dynamics simulation of nanoindentation in Al and Fe: On the influence of system characteristics, HT Luu and SL Dang and TV Hoang and N Gunkelmann, APPLIED SURFACE SCIENCE, 551, 149221 (2021). (DOI: 10.1016/j.apsusc.2021.149221) (abstract)
Molecular deformation response of portlandite under compressive loading, PK Sarkar and N Mitra, CONSTRUCTION AND BUILDING MATERIALS, 274, 122020 (2021). (DOI: 10.1016/j.conbuildmat.2020.122020) (abstract)
Predicting orientation-dependent plastic susceptibility from static structure in amorphous solids via deep learning, Z Fan and E Ma, NATURE COMMUNICATIONS, 12, 1506 (2021). (DOI: 10.1038/s41467-021-21806-z) (abstract)
Effective Enhancement of a Carbon Nanothread on the Mechanical Properties of the Polyethylene Nanocomposite, CK Li and Y Zhou and HF Zhan and JS Bai and YT Gu, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 5781-5792 (2021). (DOI: 10.1021/acs.jpcc.0c10583) (abstract)
Fatigue and its effect on the mechanical and thermal transport properties of polycrystalline graphene, S Zhang and J Zhang, JOURNAL OF MATERIALS SCIENCE, 56, 10367-10381 (2021). (DOI: 10.1007/s10853-021-05953-8) (abstract)
Facile Fabrication of Subnanopores in Graphene under Ion Irradiation: Molecular Dynamics Simulations, SH Su and JM Xue, ACS APPLIED MATERIALS & INTERFACES, 13, 12366-12374 (2021). (DOI: 10.1021/acsami.0c22288) (abstract)
Cure Behavior Changes and Compression of Carbon Nanotubes in Aerospace Grade Bismaleimide-Carbon Nanotube Sheet Nanocomposites, MH Kirmani and G Sachdeva and R Pandey and GM Odegard and R Liang and S Kumar, ACS APPLIED NANO MATERIALS, 4, 2476-2485 (2021). (DOI: 10.1021/acsanm.0c03013) (abstract)
Cooperative roles of stacking fault energies on dislocation nucleation at bimetal interface through tunable potentials, BN Yao and ZR Liu and D Legut and XF Kong and TC Germann and HJ Zhang and RF Zhang, COMPUTATIONAL MATERIALS SCIENCE, 193, 110416 (2021). (DOI: 10.1016/j.commatsci.2021.110416) (abstract)
Superlubricity in bilayer isomeric tellurene and graphene/tellurene van der Waals heterostructures, GL Ru and WH Qi and YR Wei and KW Tang and TW Xue, TRIBOLOGY INTERNATIONAL, 159, 106974 (2021). (DOI: 10.1016/j.triboint.2021.106974) (abstract)
The race between relaxation and nucleation in supercooled liquid and glassy BaS-A molecular dynamics study, JP Rino and SCC Prado and ED Zanotto, COMPUTATIONAL MATERIALS SCIENCE, 192, 110417 (2021). (DOI: 10.1016/j.commatsci.2021.110417) (abstract)
Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorption, TE Li and A Nitzan and JE Subotnik, JOURNAL OF CHEMICAL PHYSICS, 154, 094124 (2021). (DOI: 10.1063/5.0037623) (abstract)
Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors, JX Huang and LF Zhang and H Wang and JB Zhao and J Cheng and E Weinan, JOURNAL OF CHEMICAL PHYSICS, 154, 094703 (2021). (DOI: 10.1063/5.0041849) (abstract)
The importance of specifically adsorbed ions for electrokinetic phenomena: Bridging the gap between experiments and MD simulations, MF Dopke and R Hartkamp, JOURNAL OF CHEMICAL PHYSICS, 154, 094701 (2021). (DOI: 10.1063/5.0038161) (abstract)
Aqueous films on pore surfaces mediate adsorption and transport of gases through crowded nanopores, A Phan and A Striolo, JOURNAL OF CHEMICAL PHYSICS, 154, 094706 (2021). (DOI: 10.1063/5.0039973) (abstract)
How is CO2 absorbed into a deep eutectic solvent?, V Alizadeh and L Esser and B Kirchner, JOURNAL OF CHEMICAL PHYSICS, 154, 094503 (2021). (DOI: 10.1063/5.0038093) (abstract)
Breaking atomic-level ordering via biaxial strain in functional oxides: A DFT study, K Rawat and DD Fong and DS Aidhy, JOURNAL OF APPLIED PHYSICS, 129, 095301 (2021). (DOI: 10.1063/5.0039420) (abstract)
Anisotropic mass transport using ionic liquid crystalline electrolytes to suppress lithium dendrite growth, D Gopalakrishnan and S Alkatie and A Cannon and S Rajendran and NK Thangavel and N Bhagirath and EM Ryan and LMR Arava, SUSTAINABLE ENERGY & FUELS, 5, 1488-1497 (2021). (DOI: 10.1039/d0se01547d) (abstract)
Self-diffusion scalings in dense granular flows, R Artoni and M Larcher and JT Jenkins and P Richard, SOFT MATTER, 17, 2596-2602 (2021). (DOI: 10.1039/d0sm01846e) (abstract)
Sliding dynamics of multi-rings on a semiflexible polymer in polyncatenanes, K Li and YX Wang and FC Guo and LL He and LX Zhang, SOFT MATTER, 17, 2557-2567 (2021). (DOI: 10.1039/d0sm02084b) (abstract)
Low lattice thermal conductivity of a 5-8-peanut-shaped carbon nanotube, J Sun and YY Chen and Q Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 5460-5466 (2021). (DOI: 10.1039/d0cp06390h) (abstract)
Solute-adsorption enhanced heterogeneous nucleation: the effect of Cu adsorption on alpha-Al nucleation at the sapphire substrate, SD Ma and ZH Dong and NF Zong and T Jing and HB Dong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 5270-5282 (2021). (DOI: 10.1039/d0cp06000c) (abstract)
Characterization of the mechanical properties of van der Waals heterostructures of stanene adsorbed on graphene, hexagonal boron- nitride and silicon carbide, MH Rahman and EH Chowdhury and DA Redwan and S Mitra and S Hong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 5244-5253 (2021). (DOI: 10.1039/d0cp06426b) (abstract)
Deterministic synthesis of Cu9S5 flakes assisted by single-layer graphene arrays, A Portone and L Bellucci and D Convertino and F Mezzadri and G Piccinini and MA Giambra and V Miseikis and F Rossi and C Coletti and F Fabbri, NANOSCALE ADVANCES, 3, 1352-1361 (2021). (DOI: 10.1039/d0na00997k) (abstract)
N-terminal acetylation modestly enhances phase separation and reduces aggregation of the low-complexity domain of RNA-binding protein fused in sarcoma, AS Bock and AC Murthy and WS Tang and N Jovic and F Shewmaker and J Mittal and NL Fawzi, PROTEIN SCIENCE, 30, 1337-1349 (2021). (DOI: 10.1002/pro.4029) (abstract)
Atomistic simulations of high-temperature creep in nanotwinned TiAl alloys, YP Zeng and XY Li, EXTREME MECHANICS LETTERS, 44, 101253 (2021). (DOI: 10.1016/j.eml.2021.101253) (abstract)
Molecular dynamics simulations of scratching characteristics in vibration-assisted nano-scratch of single-crystal silicon, Y Chen and ZW Hu and JF Jin and L Li and YQ Yu and Q Peng and XP Xu, APPLIED SURFACE SCIENCE, 551, 149451 (2021). (DOI: 10.1016/j.apsusc.2021.149451) (abstract)
Scaling behavior of stiffness and strength of hierarchical network nanomaterials, S Shi and Y Li and BN Ngo-Dinh and J Markmann and J Weissmuller, SCIENCE, 371, 1026-+ (2021). (DOI: 10.1126/science.abd9391) (abstract)
Atomistic study on the anomalous temperature-dependent dynamic tensile strength of ice under shock loading, YY Chen and KL Xiao and JZ Yue and QY Yin and XQ Wu and CG Huang, PHILOSOPHICAL MAGAZINE, 101, 1289-1304 (2021). (DOI: 10.1080/14786435.2021.1895443) (abstract)
Comparative investigation of shear-band evolution using discrete and continuum-based particle methods, YC Su and T Sewell and Z Chen, ACTA GEOTECHNICA, 16, 2337-2354 (2021). (DOI: 10.1007/s11440-021-01150-8) (abstract)
Molecular dynamics study of the penetration resistance of multilayer polymer/ceramic nanocomposites under supersonic projectile impacts, MAN Dewapriya and RE Miller, EXTREME MECHANICS LETTERS, 44, 101238 (2021). (DOI: 10.1016/j.eml.2021.101238) (abstract)
Molecular dynamics simulation of cubic InxGa(1-x)N layers growth by molecular beam epitaxy, C Camas and JE Conde and MA Vidal and H Vilchis, COMPUTATIONAL MATERIALS SCIENCE, 193, 110387 (2021). (DOI: 10.1016/j.commatsci.2021.110387) (abstract)
Entrance resistance of water transport into carbon nanotubes: Insights from molecular dynamics simulations, JS Song and L Liu and QB Li and C Liu and FH Song, JOURNAL OF MOLECULAR LIQUIDS, 331, 115739 (2021). (DOI: 10.1016/j.molliq.2021.115739) (abstract)
Interaction of dislocations and shear bands in cutting of an amorphous- crystalline bilayer: An atomistic study, VH Vardanyan and KE Avila and S Kuchemann and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 192, 110379 (2021). (DOI: 10.1016/j.commatsci.2021.110379) (abstract)
Nanoscale friction and adhesion mechanisms in articular cartilage top layer hydrated interfaces: Insights from atomistic simulations, A Chatterjee and DK Dubey and SK Sinha, APPLIED SURFACE SCIENCE, 550, 149216 (2021). (DOI: 10.1016/j.apsusc.2021.149216) (abstract)
Periodic boundary conditions for arbitrary deformations in molecular dynamics simulations, PL Barclay and DZ Zhang, JOURNAL OF COMPUTATIONAL PHYSICS, 435, 110238 (2021). (DOI: 10.1016/j.jcp.2021.110238) (abstract)
Gelation of waxy crude oil system with ethylene-vinyl acetate on solid surface: A molecular dynamics study, QB Li and XX Deng and Y Liu and QL Cheng and C Liu, JOURNAL OF MOLECULAR LIQUIDS, 331, 115816 (2021). (DOI: 10.1016/j.molliq.2021.115816) (abstract)
Comparison of anisotropic crack tip behavior in hcp titanium by two- dimensional and three-dimensional atomistic simulations, L Chang and T Kitamura and CY Zhou and XH He, THEORETICAL AND APPLIED FRACTURE MECHANICS, 113, 102938 (2021). (DOI: 10.1016/j.tafmec.2021.102938) (abstract)
Explorer.py: Mapping the energy landscapes of complex materials, CJ Wilkinson and JC Mauro, SOFTWAREX, 14, 100683 (2021). (DOI: 10.1016/j.softx.2021.100683) (abstract)
The thermoelectric performance of new structure SnSe studied by quotient graph and deep learning potential, D Guo and C Li and K Li and B Shao and D Chen and Y Ma and J Sun and X Cao and W Zeng and X Chang, MATERIALS TODAY ENERGY, 20, 100665 (2021). (DOI: 10.1016/j.mtener.2021.100665) (abstract)
Response of an amorphous/crystalline interface to nanoindentation: an atomistic study, KE Avila and VH Vardanyan and S Kuchemann and HM Urbassek, APPLIED SURFACE SCIENCE, 551, 149285 (2021). (DOI: 10.1016/j.apsusc.2021.149285) (abstract)
The molecular dynamics study of aluminum nanoparticles effect on the atomic behavior of argon atoms inside zigzag nanochannel, RAR Bantan and NH Abu-Hamdeh and OK Nusier and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 331, 115714 (2021). (DOI: 10.1016/j.molliq.2021.115714) (abstract)
Modeling the nanoindentation response of silicate glasses by peridynamic simulations, YZ Cao and M Kazembeyki and LW Tang and NMA Krishnan and MM Smedskjaer and CG Hoover and M Bauchy, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 3531-3544 (2021). (DOI: 10.1111/jace.17720) (abstract)
Fluorocarbon-Functionalized Superhydrophobic Metal-Organic Framework: Enhanced CO2 Uptake via Photoinduced Postsynthetic Modification, A Hazra and S Bonakala and SA Adalikwu and S Balasubramanian and TK Maji, INORGANIC CHEMISTRY, 60, 3823-3833 (2021). (DOI: 10.1021/acs.inorgchem.0c03575) (abstract)
Molecular dynamics simulations of solvent evaporation-induced repolymerization of covalent adaptable networks, YG Sun and H Yang and YF Guo, COMPUTATIONAL MATERIALS SCIENCE, 192, 110412 (2021). (DOI: 10.1016/j.commatsci.2021.110412) (abstract)
The Impact of Interlayer Rotation on Thermal Transport Across Graphene/Hexagonal Boron Nitride van der Waals Heterostructure, WJ Ren and YL Ouyang and PF Jiang and CQ Yu and J He and J Chen, NANO LETTERS, 21, 2634-2641 (2021). (DOI: 10.1021/acs.nanolett.1c00294) (abstract)
Defect dynamics in gamma-U, Mo, and their alloys, MM Jin and YP Gao and C Jiang and J Gan, JOURNAL OF NUCLEAR MATERIALS, 549, 152893 (2021). (DOI: 10.1016/j.jnucmat.2021.152893) (abstract)
Design ductile and work-hardenable composites with all brittle constituents, YM Zhang and HJ Zhao and BH Deng and S Basu and LP Huang and YF Shi, ACTA MATERIALIA, 208, 116770 (2021). (DOI: 10.1016/j.actamat.2021.116770) (abstract)
Improvingwater desalination via inhomogeneous distribution of BMIMBF4 in 2D carbon nanotube networks: Nonequilibrium molecular dynamics simulation, GP Lei and DK Chen and XQ Zhang and HT Liu, JOURNAL OF MOLECULAR LIQUIDS, 331, 115813 (2021). (DOI: 10.1016/j.molliq.2021.115813) (abstract)
Molecular dynamics simulation of displacement cascades in cubic silicon carbide, Q Ran and Y Zhou and Y Zou and J Wang and ZA Duan and ZP Sun and BQ Fu and SX Gao, NUCLEAR MATERIALS AND ENERGY, 27, 100957 (2021). (DOI: 10.1016/j.nme.2021.100957) (abstract)
Elevated-temperature high-strength h-BN-doped Al2014 and Al7075 composites: Experimental and theoretical insights, S Corthay and KL Firestein and DG Kvashnin and MK Kutzhanov and AT Matveev and AM Kovalskii and DV Leybo and DV Golberg and DV Shtansky, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 809, 140969 (2021). (DOI: 10.1016/j.msea.2021.140969) (abstract)
Metastable-solid phase diagrams derived from polymorphic solidification kinetics, B Sadigh and L Zepeda-Ruiz and JL Belof, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2017809118 (2021). (DOI: 10.1073/pnas.2017809118) (abstract)
Nanoscale Phononic Analog of the Ranque-Hilsch Vortex Tube, LM Sandonas and AR Mendez and R Gutierrez and G Cuniberti and V Mujica, PHYSICAL REVIEW APPLIED, 15, 034008 (2021). (DOI: 10.1103/PhysRevApplied.15.034008) (abstract)
Mechanics of cellulose nanopaper using a scalable coarse-grained modeling scheme, U Ray and ZQ Pang and T Li, CELLULOSE, 28, 3359-3372 (2021). (DOI: 10.1007/s10570-021-03740-x) (abstract)
How Small Is Too Small for the Capillarity Theory?, AB Almeida and SV Buldyrev and AM Alencar and N Giovambattista, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 5335-5348 (2021). (DOI: 10.1021/acs.jpcc.0c11140) (abstract)
Quantifying Impact of Intrinsic Flexibility on Molecular Adsorption in Zeolites, ASS Daou and JM Findley and HJ Fang and SE Boulfelfel and PI Ravikovitch and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 5296-5305 (2021). (DOI: 10.1021/acs.jpcc.0c09952) (abstract)
Switching between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction between 7-Hydroxyquinoline and Formate, MA Codescu and M Weiss and M Brehm and O Kornilov and D Sebastiani and ETJ Nibbering, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 1845-1859 (2021). (DOI: 10.1021/acs.jpca.0c10191) (abstract)
Molecular origin of viscoelasticity in mineralized collagen fibrils, M Milazzo and A David and GS Jung and S Danti and MJ Buehler, BIOMATERIALS SCIENCE, 9, 3390-3400 (2021). (DOI: 10.1039/d0bm02003f) (abstract)
Length of mucin-like domains enhances cell-Ebola virus adhesion by increasing binding probability, XY Cui and N Lapinski and XH Zhang and A Jagota, BIOPHYSICAL JOURNAL, 120, 781-790 (2021). (DOI: 10.1016/j.bpj.2021.01.025) (abstract)
Generalized stacking fault energies and Peierls stresses in refractory body-centered cubic metals from machine learning-based interatomic potentials, XW Wang and SZ Xu and WR Jian and XG Li and YQ Su and IJ Beyerlein, COMPUTATIONAL MATERIALS SCIENCE, 192, 110364 (2021). (DOI: 10.1016/j.commatsci.2021.110364) (abstract)
Salt Activity Coefficient and Chain Statistics in Poly(ethylene oxide)Based Electrolytes, C Fang and WS Loo and R Wang, MACROMOLECULES, 54, 2873-2881 (2021). (DOI: 10.1021/acs.macromol.0c01850) (abstract)
Molecular dynamics simulations of radiation cascade evolution near cellular dislocation structures in additively manufactured stainless steels, R Collette and J King, JOURNAL OF NUCLEAR MATERIALS, 549, 152872 (2021). (DOI: 10.1016/j.jnucmat.2021.152872) (abstract)
A parameter to represent a local deformation mode and a fracture criterion based on the parameter in ordinary-state based peridynamics, T Kumagai, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 217, 40-47 (2021). (DOI: 10.1016/j.ijsolstr.2021.01.025) (abstract)
Yttrium Oxide (Y2O3) Nanoparticle Crystallization in Gas-Phase Synthesis: A Molecular Dynamics Study, CY Liu and YY Zhang and SQ Li, ENERGY & FUELS, 35, 5281-5290 (2021). (DOI: 10.1021/acs.energyfuels.0c04090) (abstract)
Strain-Induced Growth of Twisted Bilayers during the Coalescence of Monolayer MoS2 Crystals, YL Yu and GS Jung and CZ Liu and YC Lin and CM Rouleau and M Yoon and G Eres and G Duscher and K Xiao and S Irle and AA Puretzky and DB Geohegan, ACS NANO, 15, 4504-4517 (2021). (DOI: 10.1021/acsnano.0c08516) (abstract)
Modeling the Propagation of Salmonella within Bulk Almond Using Discrete Element Method Particle Simulation Technique, QJ Suehr and BP Marks and ET Ryser and S Jeong, JOURNAL OF FOOD ENGINEERING, 293, 110363 (2021). (DOI: 10.1016/j.jfoodeng.2020.110363) (abstract)
Influences of grain size, alloy composition, and temperature on mechanical characteristics of Si100-xGex alloys during indentation process, VT Pham and TH Fang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 123, 105568 (2021). (DOI: 10.1016/j.mssp.2020.105568) (abstract)
Multichain adsorption at fluid interfaces: Amphiphilic homopolymers vs copolymers, AA Glagoleva and VV Vasilevskaya, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 585, 408-419 (2021). (DOI: 10.1016/j.jcis.2020.11.083) (abstract)
Phase transitions of multi-component fuel droplets under sub- and supercritical conditions, YF Gong and GW Xiao and X Ma and KH Luo and SJ Shuai and HM Xu, FUEL, 287, 119516 (2021). (DOI: 10.1016/j.fuel.2020.119516) (abstract)
Molecular dynamics simulation of transversely isotropic elastic properties of carbon nanocones, SS Taheri and MMS Fakhrabadi, PHYSICA SCRIPTA, 96, 035702 (2021). (DOI: 10.1088/1402-4896/abd5ed) (abstract)
An atomistic model for predicting charge distribution in hexagonal boron nitride, YH Song and M Devel and Z Wang, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 127, 114567 (2021). (DOI: 10.1016/j.physe.2020.114567) (abstract)
Enhancement of piezoelectric and flexoelectric response of boron nitride sheet superlattices via interface and defect engineering, SI Kundalwal and VK Choyal and V Choyal and SK Nevhal and N Luhadiya, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 127, 114563 (2021). (DOI: 10.1016/j.physe.2020.114563) (abstract)
Performance optimization of core-shell HMX@(Al@GAP) aluminized explosives, CC Zeng and ZJ Yang and YS Wen and W He and JH Zhang and J Wang and C Huang and FY Gong, CHEMICAL ENGINEERING JOURNAL, 407, 126360 (2021). (DOI: 10.1016/j.cej.2020.126360) (abstract)
Fast and robust algorithm for energy minimization of spin systems applied in an analysis of high temperature spin configurations in terms of skyrmion density, AV Ivanov and VM Uzdin and H Jonsson, COMPUTER PHYSICS COMMUNICATIONS, 260, 107749 (2021). (DOI: 10.1016/j.cpc.2020.107749) (abstract)
A feature-aware SPH for isotropic unstructured mesh generation, Z Ji and L Fu and XY Hu and N Adams, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 375, 113634 (2021). (DOI: 10.1016/j.cma.2020.113634) (abstract)
Molecular Simulations of Electrotunable Lubrication: Viscosity and Wall Slip in Aqueous Electrolytes, C Seidl and JL Hormann and L Pastewka, TRIBOLOGY LETTERS, 69, 22 (2021). (DOI: 10.1007/s11249-020-01395-6) (abstract)
Gelation mechanism and tribological performances of two-component cholesterol-based supramolecular gel lubricant, JY Zhang and LY Bao and QL Yu and ZF Ma and R Dong and CY Zhang and YY Bai and MR Cai and F Zhou and WM Liu, TRIBOLOGY INTERNATIONAL, 155, 106777 (2021). (DOI: 10.1016/j.triboint.2020.106777) (abstract)
Efficacy of the radial pair potential approximation for molecular dynamics simulations of dense plasmas, LJ Stanek and RC Clay and MWC Dharma-wardana and MA Wood and KRC Beckwith and MS Murillo, PHYSICS OF PLASMAS, 28, 032706 (2021). (DOI: 10.1063/5.0040062) (abstract)
A review of contact force models between nanoparticles in agglomerates, aggregates, and films, SC Endres and LC Ciacchi and L Madler, JOURNAL OF AEROSOL SCIENCE, 153, 105719 (2021). (DOI: 10.1016/j.jaerosci.2020.105719) (abstract)
New insights into interface interactions of CNT-reinforced epoxy nanocomposites, K Duan and L Li and F Wang and SH Liu and YJ Hu and XL Wang, COMPOSITES SCIENCE AND TECHNOLOGY, 204, 108638 (2021). (DOI: 10.1016/j.compscitech.2020.108638) (abstract)
Molecular dynamics simulation of nanoindentation on c-plane sapphire, JM Lin and F Jiang and XP Xu and J Lu and ZG Tian and QL Wen and XZ Lu, MECHANICS OF MATERIALS, 154, 103716 (2021). (DOI: 10.1016/j.mechmat.2020.103716) (abstract)
Influence of Particle Size Distribution on the Proportion of Stress- Transmitting Particles and Implications for Measures of Soil State, DY Liu and C O'Sullivan and JAH Carraro, JOURNAL OF GEOTECHNICAL AND GEOENVIRONMENTAL ENGINEERING, 147, 04020182 (2021). (DOI: 10.1061/(ASCE)GT.1943-5606.0002466) (abstract)
Generation and characterization of an improved carbon fiber model by molecular dynamics, LY Shi and M Sessim and MR Tonks and SR Phillpot, CARBON, 173, 232-244 (2021). (DOI: 10.1016/j.carbon.2020.11.011) (abstract)
Study on staged work hardening mechanism of nickel-based single crystal alloy during atomic and close-to-atomic scale cutting, ZP Hao and ZZ Lou and YH Fan, PRECISION ENGINEERING-JOURNAL OF THE INTERNATIONAL SOCIETIES FOR PRECISION ENGINEERING AND NANOTECHNOLOGY, 68, 35-56 (2021). (DOI: 10.1016/j.precisioneng.2020.11.005) (abstract)
Chemical-Affinity Disparity and Exclusivity Drive Atomic Segregation, Short-Range Ordering, and Cluster Formation in High-Entropy Alloys, S Chen and ZH Aitken and S Pattamatta and ZX Wu and ZG Yu and R Banerjee and DJ Srolovitz and PK Liaw and YW Zhang, ACTA MATERIALIA, 206, 116638 (2021). (DOI: 10.1016/j.actamat.2021.116638) (abstract)
Wrinkle development in graphene sheets with patterned nano-protrusions: A molecular dynamics study, J Varillas and O Frank, CARBON, 173, 301-310 (2021). (DOI: 10.1016/j.carbon.2020.11.003) (abstract)
Activity-Induced Collapse and Arrest of Active Polymer Rings, E Locatelli and V Bianco and P Malgaretti, PHYSICAL REVIEW LETTERS, 126, 097801 (2021). (DOI: 10.1103/PhysRevLett.126.097801) (abstract)
Hard, transparent, sp(3)-containing 2D phase formed from few-layer graphene under compression, LGP Martins and DL Silva and JS Smith and AY Lu and C Su and M Hempel and C Occhialini and X Ji and R Pablo and RS Alencar and ACR Souza and AA Pinto and AB de Oliveira and RJC Batista and T Palacios and MSC Mazzoni and MJS Matos and R Comin and J Kong and LG Cancado, CARBON, 173, 744-757 (2021). (DOI: 10.1016/j.carbon.2020.11.038) (abstract)
The mechanical behavior and collapse of graphene-assembled hollow nanospheres under compression, YF Zhao and YS Zhao and F Wu and Y Zhao and YM Wang and C Sui and XD He and C Wang and HF Tan and C Wang, CARBON, 173, 600-608 (2021). (DOI: 10.1016/j.carbon.2020.11.040) (abstract)
Comparison of water nanodroplet properties on different graphite-based substrates, M Goswami and N Kumar and YZ Li and O Rios and DO Akamo and J Hirschey and TJ LaClair and KR Gluesenkamp, AIP ADVANCES, 11, 035009 (2021). (DOI: 10.1063/5.0042414) (abstract)
Compressed cylindrical shell with a rigid core and a gap, HCF Chiang and HH Li and TM Hong, AIP ADVANCES, 11, 035012 (2021). (DOI: 10.1063/5.0030066) (abstract)
A multiscale approach for modeling metal laser welding, K Badawy and J Syarif, AIP ADVANCES, 11, 035308 (2021). (DOI: 10.1063/5.0043764) (abstract)
The change in the wetting regime of a nanodroplet on a substrate with varying wettability: A molecular dynamics investigation, M Foroutan and F Esmaeilian and MT Rad, PHYSICS OF FLUIDS, 33, 032017 (2021). (DOI: 10.1063/5.0040140) (abstract)
Computational property predictions of Ta-Nb-Hf-Zr high-entropy alloys, S Mishra and S Maiti and B Rai, SCIENTIFIC REPORTS, 11, 4815 (2021). (DOI: 10.1038/s41598-021-84260-3) (abstract)
Molecular Dynamics Simulations and Theoretical Model for Engineering Tensile Properties of Single-and Multi-Walled Carbon Nanotubes, K Shirasu and S Kitayama and F Liu and G Yamamoto and T Hashida, NANOMATERIALS, 11, 795 (2021). (DOI: 10.3390/nano11030795) (abstract)
Molecular Understanding of Electrochemical-Mechanical Responses in Carbon-Coated Silicon Nanotubes during Lithiation, C Feng and SY Liu and JJ Li and MY Li and SY Cheng and C Chen and TL Shi and ZR Tang, NANOMATERIALS, 11, 564 (2021). (DOI: 10.3390/nano11030564) (abstract)
Localization model description of the interfacial dynamics of crystalline Cu and Cu64Zr36 metallic glass nanoparticles, G Mahmud and H Zhang and JF Douglas, EUROPEAN PHYSICAL JOURNAL E, 44, 33 (2021). (DOI: 10.1140/epje/s10189-021-00022-z) (abstract)
Effect of Rare Earth Elements on Stability and Sintering Resistance of Tetragonal Zirconia for Advanced Thermal Barrier Coatings, H Yi and JW Che and GY Liang and XY Liu, CRYSTALS, 11, 287 (2021). (DOI: 10.3390/cryst11030287) (abstract)
Impact of Cathodic Electric Double Layer Composition on the Performance of Aprotic Li-O-2 Batteries, VV Isaev and AV Sergeev and TK Zakharchenko and DM Itkis and A Gross and LV Yashina, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 168, 030520 (2021). (DOI: 10.1149/1945-7111/abe6ec) (abstract)
Molecular Modeling and Simulation of Polymer Nanocomposites with Nanorod Fillers, SZ Lu and ZJ Wu and A Jayaraman, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 2435-2449 (2021). (DOI: 10.1021/acs.jpcb.1c00097) (abstract)
Deformation-induced crystalline-to-amorphous phase transformation in a CrMnFeCoNi high-entropy alloy, H Wang and DK Chen and XH An and Y Zhang and SJ Sun and YZ Tian and ZF Zhang and AG Wang and JQ Liu and M Song and SP Ringer and T Zhu and XZ Liao, SCIENCE ADVANCES, 7, eabe3105 (2021). (DOI: 10.1126/sciadv.abe3105) (abstract)
Reconstruction of moire lattices in twisted transition metal dichalcogenide bilayers, I Maity and PK Maiti and HR Krishnamurthy and M Jain, PHYSICAL REVIEW B, 103, L121102 (2021). (DOI: 10.1103/PhysRevB.103.L121102) (abstract)
Fracture Toughness Estimation of Single-Crystal Aluminum at Nanoscale, W Velilla-Diaz and L Ricardo and A Palencia and HR Zambrano, NANOMATERIALS, 11, 680 (2021). (DOI: 10.3390/nano11030680) (abstract)
Thermal transport by electrons and ions in warm dense aluminum: A combined density functional theory and deep potential study, QR Liu and JY Li and MH Chen, MATTER AND RADIATION AT EXTREMES, 6, 026902 (2021). (DOI: 10.1063/5.0030123) (abstract)
Hyperuniformity in cyclically driven glasses, S Mitra and ADS Parmar and P Leishangthem and S Sastry and G Foffi, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2021, 033203 (2021). (DOI: 10.1088/1742-5468/abdeb0) (abstract)
Transient dynamics of soft particle glasses in startup shear flow. Part I: Microstructure and time scales, F Khabaz and BF Di Dio and M Cloitre and RT Bonnecaze, JOURNAL OF RHEOLOGY, 65, 241-255 (2021). (DOI: 10.1122/8.0000165) (abstract)
Wall slip and bulk yielding in soft particle suspensions, GR Jung and SM Fielding, JOURNAL OF RHEOLOGY, 65, 199-212 (2021). (DOI: 10.1122/8.0000171) (abstract)
Molecular Insight into the Deformation of Single Crystal Copper Loaded by High-Speed Shock Wave, CJ Zhang and B Fang and JL Meng and JR Cao and YP Zhao and T Lu, METALS, 11, 446 (2021). (DOI: 10.3390/met11030446) (abstract)
Coupling Molecular Dynamics and Micromechanics for the Assessment of Friction and Damage Accumulation in Diamond-Like Carbon Thin Films under Lubricated Sliding Contacts, TJ Hakala and K Holmberg and A Laukkanen, LUBRICANTS, 9, 30 (2021). (DOI: 10.3390/lubricants9030030) (abstract)
Molecular Dynamics Simulation of Diffusion and O-2 Dissolution in Water Using Four Water Molecular Models, LH Fan and Y Wang and K Jiao, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 168, 034520 (2021). (DOI: 10.1149/1945-7111/abf060) (abstract)
Formation of Interstitial Dislocation Loops by Irradiation in Alpha- Iron under Strain: A Molecular Dynamics Study, MB Salman and ME Kilic and MJ Banisalman, CRYSTALS, 11, 317 (2021). (DOI: 10.3390/cryst11030317) (abstract)
Repeated Laser Shock-Wave Adhesion Test for Metallic Coatings: Adhesion Durability and Its Mechanism Studied by Molecular Dynamics Simulation, K Kanamori and S Toriumi and Y Kimoto and A Yonezu, COATINGS, 11, 291 (2021). (DOI: 10.3390/coatings11030291) (abstract)
Catalyst-Mediated Enhancement of Carbon Nanotube Textiles by Laser Irradiation: Nanoparticle Sweating and Bundle Alignment, TS Gspann and A Kaniyoor and W Tan and PA Kloza and JS Bulmer and J Mizen and G Divitini and J Terrones and D Tune and JD Cook and FR Smail and JA Elliott, CATALYSTS, 11, 368 (2021). (DOI: 10.3390/catal11030368) (abstract)
Locomotion of Self-Excited Vibrating and Rotating Objects in Granular Environments, P Liu and XW Ran and Q Cheng and WH Tang and JY Zhou and R Blumenfeld, APPLIED SCIENCES-BASEL, 11, 2054 (2021). (DOI: 10.3390/app11052054) (abstract)
Dislocation core energies of the 0 degrees perfect, 60 degrees perfect, 30 degrees partial, and 90 degrees partial dislocations in CdTe, HgTe, and ZnTe: A molecular statics and elasticity theory analysis, N Hew and D Spagnoli and L Faraone, MATERIALS TODAY COMMUNICATIONS, 26, 101949 (2021). (DOI: 10.1016/j.mtcomm.2020.101949) (abstract)
Molecular dynamics simulation of strengthening of nanocrystalline Cu alloyed with Zr, CD Wu and HX Li, MATERIALS TODAY COMMUNICATIONS, 26, 101963 (2021). (DOI: 10.1016/j.mtcomm.2020.101963) (abstract)
The effects of CaO and FeO on the structure and properties of aluminosilicate system: A molecular dynamics study, SF Ma and KJ Li and JL Zhang and CH Jiang and ZS Bi and MM Sun and ZM Wang and HT Li, JOURNAL OF MOLECULAR LIQUIDS, 325, 115106 (2021). (DOI: 10.1016/j.molliq.2020.115106) (abstract)
Non-uniform self-folding of impure graphene, M Li and LX Che and FW Li and ZQ Guan and Z Kang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 193, 106158 (2021). (DOI: 10.1016/j.ijmecsci.2020.106158) (abstract)
Size effects of specific heat and elastic modulus on thermoelastic damping of geometrically nonlinear beam, S Dixit and AK Gaonkar, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 193, 106159 (2021). (DOI: 10.1016/j.ijmecsci.2020.106159) (abstract)
Failure of the Asphalt-Aggregate Interface under Tensile Stress: Insight from Molecular Dynamics, Z Du and XY Zhu and F Li and SQ Zhou and ZW Dai, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 33, 04021008 (2021). (DOI: 10.1061/(ASCE)MT.1943-5533.0003601) (abstract)
A Multi-Scale Approach for Phase Field Modeling of Ultra-Hard Ceramic Composites, JD Clayton and M Guziewski and JP Ligda and RB Leavy and J Knap, MATERIALS, 14, 1408 (2021). (DOI: 10.3390/ma14061408) (abstract)
Optical and Transport Properties of Metal-Oil Nanofluids for Thermal Solar Industry: Experimental Characterization, Performance Assessment, and Molecular Dynamics Insights, I Carrillo-Berdugo and P Estelle and E Sani and L Mercatelli and R Grau-Crespo and D Zorrilla and J Navas, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 9, 4194-4205 (2021). (DOI: 10.1021/acssuschemeng.1c00053) (abstract)
Multiscale Smoothed Particle Hydrodynamics Model Development for Simulating Preferential Flow Dynamics in Fractured Porous Media, E Shigorina and F Rudiger and AM Tartakovsky and M Sauter and J Kordilla, WATER RESOURCES RESEARCH, 57, e2020WR027323 (2021). (DOI: 10.1029/2020WR027323) (abstract)
On the Mechanism of Melting in Simple Metals, RA Konchakov and AS Makarov and AS Aronin and NP Kobelev and VA Khonik, JETP LETTERS, 113, 345-351 (2021). (DOI: 10.1134/S0021364021050064) (abstract)
Influence of alignment and microstructure features on the mechanical properties and failure mechanisms of cellulose nanocrystals (CNC) films, M Shishehbor and H Son and M Nuruddin and JP Youngblood and C Davis and PD Zavattieri, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 118, 104399 (2021). (DOI: 10.1016/j.jmbbm.2021.104399) (abstract)
Effect of soft and hard inclusions in tensile deformation and damage mechanism of Aluminum: A molecular dynamics study, A Rajput and SK Paul, JOURNAL OF ALLOYS AND COMPOUNDS, 869, 159213 (2021). (DOI: 10.1016/j.jallcom.2021.159213) (abstract)
Structure and dynamics of water in TiO2 nano slits: The influence of interfacial interactions and pore sizes, MJ Wei and Y Wang, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 31, 67-74 (2021). (DOI: 10.1016/j.cjche.2020.10.028) (abstract)
Natural gas density under extremely high pressure and high temperature: Comparison of molecular dynamics simulation with corresponding state model, LC Jin and YM He and GB Zhou and QH Chang and LL Huang and XR Wu, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 31, 2-9 (2021). (DOI: 10.1016/j.cjche.2020.07.043) (abstract)
Graph prolongation convolutional networks: explicitly multiscale machine learning on graphs with applications to modeling of cytoskeleton, CB Scott and E Mjolsness, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2, 015009 (2021). (DOI: 10.1088/2632-2153/abb6d2) (abstract)
The influence of sorbitol doping on aggregation and electronic properties of PEDOT:PSS: a theoretical study, P Friederich and S Leon and JD Perea and LM Roch and A Aspuru-Guzik, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 2, 01LT01 (2021). (DOI: 10.1088/2632-2153/ab983b) (abstract)
Enhancement of Heavy Oil Recovery with High CO2 Injection Rates in Silica Nanochannel, S Zhang and YY Zhang and XF Sun, LITHOSPHERE, 2021, 3363280 (2021). (DOI: 10.2113/2021/3363280) (abstract)
Density functional theory calculations on the adsorption and degradation characteristics of ronidazole on the TiO2 surface, Y Chen and DH Xu and S Zhang and RL Tan and LC Li and XY Liu, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 121, e26648 (2021). (DOI: 10.1002/qua.26648) (abstract)
Characterizing interface structure between crystalline and ion bombarded silicon by transmission electron microscopy and molecular dynamics simulations, AV Rumyantsev and NI Borgardt and AS Prikhodko and YA Chaplygin, APPLIED SURFACE SCIENCE, 540, 148278 (2021). (DOI: 10.1016/j.apsusc.2020.148278) (abstract)
Traction-separation response of bilayer graphene interfaces: The role of an intercalated single atomic layer of water molecules and hydroxyl groups, B Al-Muhit and F Sanchez, APPLIED SURFACE SCIENCE, 540, 148280 (2021). (DOI: 10.1016/j.apsusc.2020.148280) (abstract)
Fast dynamics in a model metallic glass-forming material, H Zhang and XY Wang and HB Yu and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 154, 084505 (2021). (DOI: 10.1063/5.0039162) (abstract)
Kinematics of slip-induced rotation for uniaxial shock or ramp compression, PG Heighway and JS Wark, JOURNAL OF APPLIED PHYSICS, 129, 085109 (2021). (DOI: 10.1063/5.0038557) (abstract)
Tip-induced flexoelectricity, polar vortices, and magnetic moments in ferroelastic materials, GM Lu and SZ Li and XD Ding and J Sun and EKH Salje, JOURNAL OF APPLIED PHYSICS, 129, 084104 (2021). (DOI: 10.1063/5.0039509) (abstract)
Effect of strain engineering on superlubricity in a double-walled carbon nanotube, JH Li and Y Peng and XQ Tang and Q Xu and LC Bai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 4988-5000 (2021). (DOI: 10.1039/d0cp06052f) (abstract)
Computational assessment of the crystallization tendency of 1-ethyl-3-methylimidazolium ionic liquids, C Cervinka and V Stejfa, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 4951-4962 (2021). (DOI: 10.1039/d0cp06083f) (abstract)
Convergence behaviour of solvation shells in simulated liquids, J Kalayan and RH Henchman, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 4892-4900 (2021). (DOI: 10.1039/d0cp05903j) (abstract)
Role of initial stage nitridation on the mechanical properties of an alpha-Fe(100) nanofilm in NH3, Y Sun and H Wang and ZQ He and BJ Qiao and XF Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 4856-4864 (2021). (DOI: 10.1039/d0cp05747a) (abstract)
Homogeneous nucleation of carbon dioxide in supersonic nozzles II: molecular dynamics simulations and properties of nucleating clusters, R Halonen and V Tikkanen and B Reischl and KK Dingilian and BE Wyslouzil and H Vehkamaki, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 4517-4529 (2021). (DOI: 10.1039/d0cp05653g) (abstract)
Unravelling thermal stress due to thermal expansion mismatch in metal- organic frameworks for methane storage, J Wieme and V Van Speybroeck, JOURNAL OF MATERIALS CHEMISTRY A, 9, 4898-4906 (2021). (DOI: 10.1039/d0ta09462e) (abstract)
Understanding extreme fast charge limitations in carbonate mixtures, A Mallarapu and VS Bharadwaj and S Santhanagopalan, JOURNAL OF MATERIALS CHEMISTRY A, 9, 4858-4869 (2021). (DOI: 10.1039/d0ta10166d) (abstract)
Enhanced Li-ion transport in divalent metal-doped Li2SnO3, YA Zulueta and MT Nguyen, DALTON TRANSACTIONS, 50, 3020-3026 (2021). (DOI: 10.1039/d0dt03860a) (abstract)
Dynamically consistent coarse-grain simulation model of chemically specific polymer melts via friction parameterization, LC Johnson and FR Phelan, JOURNAL OF CHEMICAL PHYSICS, 154, 084114 (2021). (DOI: 10.1063/5.0034910) (abstract)
Constructing many-body dissipative particle dynamics models of fluids from bottom-up coarse-graining, YN Han and J Jin and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 154, 084122 (2021). (DOI: 10.1063/5.0035184) (abstract)
Lorentz forces induced by a static magnetic field have negligible effects on results from classical molecular dynamics simulations of aqueous solutions, T Panczyk and PJ Camp, JOURNAL OF MOLECULAR LIQUIDS, 330, 115701 (2021). (DOI: 10.1016/j.molliq.2021.115701) (abstract)
Thermal decomposition mechanism of nitroglycerin by nano-aluminum hydride (AlH3): ReaxFF-lg molecular dynamics simulation, Y Zhao and FQ Zhao and SY Xu and XH Ju, CHEMICAL PHYSICS LETTERS, 770, 138443 (2021). (DOI: 10.1016/j.cplett.2021.138443) (abstract)
Structure and vibration spectra of strontium and magnesium oxalates at high pressure, IG Batyrev and P Cifligu and KA Pineda and SP Coleman and M Pravica, HIGH PRESSURE RESEARCH, 41, 52-64 (2021). (DOI: 10.1080/08957959.2021.1891229) (abstract)
Void growth via dislocation pileup impingement on grain boundary, V Borovikov and MI Mendelev, MATERIALS LETTERS, 291, 129542 (2021). (DOI: 10.1016/j.matlet.2021.129542) (abstract)
Mechanical and viscoelastic properties of wrinkled graphene reinforced polymer nanocomposites - Effect of interlayer sliding within graphene sheets, YT Wang and ZX Meng, CARBON, 177, 128-137 (2021). (DOI: 10.1016/j.carbon.2021.02.071) (abstract)
Beneficial migration of sulfur element during scrap tire depolymerization with supercritical water: A molecular dynamics and DFT study, S Yan and DH Xia and XJ Liu, SCIENCE OF THE TOTAL ENVIRONMENT, 776, 145835 (2021). (DOI: 10.1016/j.scitotenv.2021.145835) (abstract)
The molecular dynamics study of boron-nitride nanosheet roughness after atomic bombardment process, R Sabetvand and D Toghraie and M Hekmatifar, JOURNAL OF MOLECULAR LIQUIDS, 331, 115733 (2021). (DOI: 10.1016/j.molliq.2021.115733) (abstract)
A minimal model for structure, dynamics, and tension of monolayered cell colonies, D Sarkar and G Gompper and J Elgeti, COMMUNICATIONS PHYSICS, 4, 36 (2021). (DOI: 10.1038/s42005-020-00515-x) (abstract)
Damage and self-healing characteristics of monolayer graphene enhanced Cu under ballistic impact, YC Wu and JL Shao and HF Zhan, MECHANICS OF MATERIALS, 155, 103736 (2021). (DOI: 10.1016/j.mechmat.2020.103736) (abstract)
Elucidation of Molybdenum Trioxide Sulfurization: Mechanistic Insights into Two-Dimensional Molybdenum Disulfide Growth, T Tsafack and SF Bartolucci and JA Maurer, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 1809-1815 (2021). (DOI: 10.1021/acs.jpca.0c06964) (abstract)
The eruption of carbon chains in the oxidation of 2D Tin+1Cn (n=1, 2, 3) MXenes, PR Zheng and XF Zhang and M Yan and YJ Ma and YY Jiang and H Li, APPLIED SURFACE SCIENCE, 550, 149310 (2021). (DOI: 10.1016/j.apsusc.2021.149310) (abstract)
Comparing the effects of polymer binders on Li+ transport near the liquid electrolyte/LiFePO4 interfaces: A molecular dynamics simulation study, HS Liu and KY Chen and CE Fang and CC Chiu, ELECTROCHIMICA ACTA, 375, 137915 (2021). (DOI: 10.1016/j.electacta.2021.137915) (abstract)
A Multiscale Adhesion Model for Deposition Prediction in Laser Enhanced Nanoparticle Deposition Process, JH Song and SH Ahn and Y Wang, ACTA MATERIALIA, 208, 116740 (2021). (DOI: 10.1016/j.actamat.2021.116740) (abstract)
Nanopore Surfaces Control the Shale Gas Adsorption via Roughness and Layer-Accumulated Adsorption Potential: A Molecular Dynamics Study, K Gao and GJ Guo and MM Zhang and ZC Zhang and B Peng, ENERGY & FUELS, 35, 4893-4900 (2021). (DOI: 10.1021/acs.energyfuels.0c04322) (abstract)
Theoretical and Experimental Approach for Understanding the Interactions Among SiO2 Nanoparticles, CaCO3, and Xanthan Gum Components of Water-Based Mud, JV Clavijo and I Moncayo-Riascos and M Husein and SH Lopera and CA Franco and FB Cortes, ENERGY & FUELS, 35, 4803-4814 (2021). (DOI: 10.1021/acs.energyfuels.0c03898) (abstract)
Origins of low lattice thermal conductivity in 2D carbon allotropes, HC Dong and ZB Zhang and ZH Feng and J Kang and DY Wu and Q Wang and JH Li and R Su, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 11, 1982-1990 (2021). (DOI: 10.1016/j.jmrt.2021.02.032) (abstract)
Microstructural investigation of plasma sprayed ceramic coatings focusing on the effect of the splat boundary for SOFC sealing applications using peridynamics, V Guski and W Verestek and D Rapp and S Schmauder, THEORETICAL AND APPLIED FRACTURE MECHANICS, 112, 102926 (2021). (DOI: 10.1016/j.tafmec.2021.102926) (abstract)
Molecular insight into the tight oil movability in nano-pore throat systems, YN Zhang and WY Guo, FUEL, 293, 120428 (2021). (DOI: 10.1016/j.fuel.2021.120428) (abstract)
Thermal Decomposition of Tricresyl Phosphate on Ferrous Surfaces, A Khajeh and FH Bhuiyan and JE Mogonye and RA Pesce-Rodriguez and S Berkebile and A Martini, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 5076-5087 (2021). (DOI: 10.1021/acs.jpcc.0c10789) (abstract)
How accurate for phonon models to predict the thermodynamics properties of crystals, LC Gong and BY Ning and C Ming and TC Weng and XJ Ning, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 085901 (2021). (DOI: 10.1088/1361-648X/abc975) (abstract)
A neural-network based framework of developing cross interaction in alloy embedded-atom method potentials: application to Zr-Nb alloy, B Lin and JC Wang and JJ Li and ZJ Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 084004 (2021). (DOI: 10.1088/1361-648X/abcb69) (abstract)
Charge affinity and solvent effects in numerical simulations of ionic microgels, G Del Monte and F Camerin and A Ninarello and N Gnan and L Rovigatti and E Zaccarelli, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 084001 (2021). (DOI: 10.1088/1361-648X/abc4cb) (abstract)
Effects of spreader geometry on powder spreading process in powder bed additive manufacturing, L Wang and AB Yu and EL Li and HP Shen and ZY Zhou, POWDER TECHNOLOGY, 384, 211-222 (2021). (DOI: 10.1016/j.powtec.2021.02.022) (abstract)
Bottom-up design toward dynamically robust polyurethane elastomers, AJ Hsieh and YCM Wu and WG Hu and JP Mikhail and D Veysset and SE Kooi and KA Nelson and GC Rutledge and TM Swager, POLYMER, 218, 123518 (2021). (DOI: 10.1016/j.polymer.2021.123518) (abstract)
Thermophysical Properties of Two-Component Mixtures of n-Nonylbenzene or 1,3,5-Triisopropylbenzene with n-Hexadecane or n-Dodecane at 0.1 MPa: Experimentally Measured Densities, Viscosities, and Speeds of Sound and Molecular Packing Modeled Using Molecular Dynamics Simulations, DJL Prak and JA Harrison and BH Morrow, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 66, 1442-1456 (2021). (DOI: 10.1021/acs.jced.0c01043) (abstract)
Mechanism of remote vacancy emergence by a supersonic crowdion cluster in a 2D Morse lattice, IA Shepelev and DV Bachurin and EA Korznikova and AM Bayazitov and SV Dmitriev, CHINESE JOURNAL OF PHYSICS, 70, 355-362 (2021). (DOI: 10.1016/j.cjph.2021.01.010) (abstract)
Molecular simulation study of interfacial tension reduction and oil detachment in nanochannels by Surface-modified silica nanoparticles, CC Li and YH Li and H Pu, FUEL, 292, 120318 (2021). (DOI: 10.1016/j.fuel.2021.120318) (abstract)
Recent progress in conjugated microporous polymers for clean energy: Synthesis, modification, computer simulations, and applications, SH Luo and ZT Zeng and H Wang and WP Xiong and B Song and CY Zhou and AB Duan and XF Tan and QY He and GM Zeng and ZF Liu and R Xiao, PROGRESS IN POLYMER SCIENCE, 115, 101374 (2021). (DOI: 10.1016/j.progpolymsci.2021.101374) (abstract)
Enantiomeric Separation of Semiconducting Single-Walled Carbon Nanotubes by Acid Cleavable Chiral Polyfluorene, L Xu and M Valasek and F Hennrich and E Sedghamiz and M Penaloza-Amion and D Haussinger and W Wenzel and MM Kappes and M Mayor, ACS NANO, 15, 4699-4709 (2021). (DOI: 10.1021/acsnano.0c09235) (abstract)
Tailoring adhesion characteristics of poly(L-lactic acid)/graphene nanocomposites by end-grafted polymer chains: An atomic-level study, K Hasheminejad and A Montazeri and H Hasheminejad, EUROPEAN POLYMER JOURNAL, 148, 110351 (2021). (DOI: 10.1016/j.eurpolymj.2021.110351) (abstract)
Raman probing carbon & aqueous electrolytes interfaces and molecular dynamics simulations towards understanding electrochemical properties under polarization conditions in supercapacitors, R Vicentini and LM Da Silva and DV Franco and WG Nunes and J Fiates and G Doubek and LFM Franco and RG Freitas and C Fantini and H Zanin, JOURNAL OF ENERGY CHEMISTRY, 60, 279-292 (2021). (DOI: 10.1016/j.jechem.2021.01.003) (abstract)
Atomistic scale behaviors of crack propagation in nanocrystalline bcc iron, ZF Zhao and FL Chu and YG Wei, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 809, 140948 (2021). (DOI: 10.1016/j.msea.2021.140948) (abstract)
Thermal conductivity of graphene/graphane/graphene heterostructure nanoribbons: Non-equilibrium molecular dynamics simulations, JC Kim and JH Wi and NC Ri and SI Ri, SOLID STATE COMMUNICATIONS, 328, 114249 (2021). (DOI: 10.1016/j.ssc.2021.114249) (abstract)
Generation mechanism of irregular microstructures on the machined surface in single-point diamond turning, YB Chen and J Xiong and GQ Zhang, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 113, 2701-2714 (2021). (DOI: 10.1007/s00170-021-06789-x) (abstract)
Influence of load orientations with respect to twin boundaries on the deformation behaviors of high-entropy alloy nanocrystals, CY Liang and Q Zhang and YC Shao and YQ Bu and JB Liu and XY Li and HT Wang and W Yang, MRS BULLETIN, 46, 205-216 (2021). (DOI: 10.1557/s43577-021-00046-y) (abstract)
Conformation, and Charge Tunneling through Molecules in SAMs, L Belding and SE Root and Y Li and J Park and M Baghbanzadeh and E Rojas and PF Pieters and HJ Yoon and GM Whitesides, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 3481-3493 (2021). (DOI: 10.1021/jacs.0c12571) (abstract)
A stable cathode-solid electrolyte composite for high-voltage, long- cycle-life solid-state sodium-ion batteries, EA Wu and S Banerjee and HM Tang and PM Richardson and JM Doux and J Qi and ZY Zhu and A Grenier and YX Li and EY Zhao and G Deysher and E Sebti and H Nguyen and R Stephens and G Verbist and KW Chapman and RJ Clement and A Banerjee and YS Meng and SP Ong, NATURE COMMUNICATIONS, 12, 1256 (2021). (DOI: 10.1038/s41467-021-21488-7) (abstract)
Automated discovery of a robust interatomic potential for aluminum, JS Smith and B Nebgen and N Mathew and J Chen and N Lubbers and L Burakovsky and S Tretiak and HA Nam and T Germann and S Fensin and K Barros, NATURE COMMUNICATIONS, 12, 1257 (2021). (DOI: 10.1038/s41467-021-21376-0) (abstract)
Molecular Dynamics Simulations of Lubricant Recycling in Porous Polyimide Retainers of Bearing, WB Chen and PZ Zhu and H Liang and WZ Wang, LANGMUIR, 37, 2426-2435 (2021). (DOI: 10.1021/acs.langmuir.0c03468) (abstract)
Nanoconfinement Effects on the Kapitza Resistance at Water-CNT Interfaces, S Alosious and SK Kannam and SP Sathian and BD Todd, LANGMUIR, 37, 2355-2361 (2021). (DOI: 10.1021/acs.langmuir.0c03298) (abstract)
Uncovering the Role of Hole Traps in Promoting Hole Transfer from Multiexcitonic Quantum Dots to Molecular Acceptors, C Yan and D Weinberg and D Jasrasaria and MA Kolaczkowski and ZJ Liu and JP Philbin and AD Balan and Y Liu and AM Schwartzberg and E Rabani and AP Alivisatos, ACS NANO, 15, 2281-2291 (2021). (DOI: 10.1021/acsnano.0c08158) (abstract)
Colloidal Synthesis Path to 2D Crystalline Quantum Dot Superlattices, JC Ondry and JP Philbin and M Lostica and E Rabani and AP Alivisatos, ACS NANO, 15, 2251-2262 (2021). (DOI: 10.1021/acsnano.0c07202) (abstract)
Globular Polyampholytes: Structure and Translocation, NK Lee and Y Jung and A Johner and JF Joanny, MACROMOLECULES, 54, 2394-2411 (2021). (DOI: 10.1021/acs.macromol.0c02413) (abstract)
Accessing a broader range of energy states in metallic glasses by variable-amplitude oscillatory shear, NV Priezjev, JOURNAL OF NON- CRYSTALLINE SOLIDS, 560, 120746 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120746) (abstract)
Research on the dislocation differences of CoCrFeMnNi with different local chemical orders during room temperature tensile test, S Guo and H Chen and M Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 868, 159215 (2021). (DOI: 10.1016/j.jallcom.2021.159215) (abstract)
A reduced mechanism with optimal rate-kinetics parameters for liquid- phase decomposition of bis(triaminoguanidinium) 5,5 '-azotetrazolate (TAGzT): Quantum chemical calculations, thermolysis experiments and kinetic modeling, M Khichar and ST Thynell, THERMOCHIMICA ACTA, 699, 178895 (2021). (DOI: 10.1016/j.tca.2021.178895) (abstract)
Self assembly of model polymers into biological random networks, MHJ Bailey and M Wilson, COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 19, 1253-1262 (2021). (DOI: 10.1016/j.csbj.2021.02.001) (abstract)
Short- and long-range structure correlations with ionic transport near the glass transition for lithium-ion polyacrylonitrile-based electrolytes using DMSO plasticizer, F Pignanelli and M Romero and R Faccio and AW Mombru, JOURNAL OF NON-CRYSTALLINE SOLIDS, 561, 120744 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120744) (abstract)
Tetracycline as an inhibitor to the SARS-CoV-2, TY Zhao and NA Patankar, JOURNAL OF CELLULAR BIOCHEMISTRY, 122, 752-759 (2021). (DOI: 10.1002/jcb.29909) (abstract)
Aging and Failure of a Polymer Chain under Tension, H Charan and A Hansen and HGE Hentschel and I Procaccia, PHYSICAL REVIEW LETTERS, 126, 085501 (2021). (DOI: 10.1103/PhysRevLett.126.085501) (abstract)
Tuning thermal transport in highly cross-linked polymers by bond- induced void engineering, D Mukherji and MK Singh, PHYSICAL REVIEW MATERIALS, 5, 025602 (2021). (DOI: 10.1103/PhysRevMaterials.5.025602) (abstract)
Study on structures, dynamics and mechanical properties of styrene butadiene rubber (SBR)/silica interfaces: A fully atomistic molecular dynamics, MY Zhou and J Liu and GY Hou and HB Yang and LQ Zhang, POLYMER, 218, 123523 (2021). (DOI: 10.1016/j.polymer.2021.123523) (abstract)
Mechanical behavior of ultralight nickel metamaterial, P Rajak and A Nakano and P Vashishta and R Kalia, APPLIED PHYSICS LETTERS, 118, 081902 (2021). (DOI: 10.1063/5.0031806) (abstract)
Surface-Phonon-Induced Rotational Dissipation for Nanoscale Solid-State Gears, HH Lin and A Croy and R Gutierrez and G Cuniberti, PHYSICAL REVIEW APPLIED, 15, 024053 (2021). (DOI: 10.1103/PhysRevApplied.15.024053) (abstract)
Role of Molecular Architecture on Ion Transport in Ethylene oxide-Based Polymer Electrolytes, CT Deng and MA Webb and P Bennington and D Sharon and PF Nealey and SN Patel and JJ de Pablo, MACROMOLECULES, 54, 2266-2276 (2021). (DOI: 10.1021/acs.macromol.0c02424) (abstract)
Predicted Reaction Mechanisms, Product Speciation, Kinetics, and Detonation Properties of the Insensitive Explosive 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105), BW Hamilton and BA Steele and MN Sakano and MP Kroonblawd and IFW Kuo and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 1766-1777 (2021). (DOI: 10.1021/acs.jpca.0c10946) (abstract)
Ion Dissociation Dynamics in an Aqueous Premelting Layer, SP Niblett and DT Limmer, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 2174-2181 (2021). (DOI: 10.1021/acs.jpcb.0c11286) (abstract)
Synergistic strengthening mechanisms of rhenium in nickel-based single crystal superalloys, EL Yue and T Yu and YJ Wang and CY Wang, INTERMETALLICS, 132, 107133 (2021). (DOI: 10.1016/j.intermet.2021.107133) (abstract)
Orientation-dependent plastic deformation mechanisms and competition with stress-induced phase transformation in microscale NiTi, WS Choi and EL Pang and WS Ko and H Jun and HJ Bong and C Kirchlechner and D Raabe and PP Choi, ACTA MATERIALIA, 208, 116731 (2021). (DOI: 10.1016/j.actamat.2021.116731) (abstract)
Study on subsurface damage mechanism of gallium nitride in nano- grinding, CY Zhang and ZG Dong and S Yuan and XG Guo and RK Kang and DM Guo, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 128, 105760 (2021). (DOI: 10.1016/j.mssp.2021.105760) (abstract)
Development of ReaxFF Reactive Force Field for Aqueous Iron-Sulfur Clusters with Applications to Stability and Reactivity in Water, E Moerman and D Furman and DJ Wales, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 1204-1214 (2021). (DOI: 10.1021/acs.jcim.0c01292) (abstract)
An exact inversion method for extracting orientation ordering by small- angle scattering, GR Huang and JM Carrillo and YY Wang and C Do and L Porcar and B Sumpter and WR Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 4120-4132 (2021). (DOI: 10.1039/d0cp05886f) (abstract)
Combining simulations and experiments for the molecular engineering of multifunctional collagen mimetic peptide-based materials, AM Hilderbrand and PA Taylor and F Stanzione and M LaRue and C Guo and A Jayaraman and AM Kloxin, SOFT MATTER, 17, 1985-1998 (2021). (DOI: 10.1039/d0sm01562h) (abstract)
Evolution of shear zones in granular packings under pressure, M Madani and M Maleki and J Torok and MR Shaebani, SOFT MATTER, 17, 1814-1820 (2021). (DOI: 10.1039/d0sm01768j) (abstract)
Photo-induced bond breaking during phase separation kinetics of block copolymer melts: a dissipative particle dynamics study, AK Singh and A Chauhan and S Puri and A Singh, SOFT MATTER, 17, 1802-1813 (2021). (DOI: 10.1039/d0sm01664k) (abstract)
Reactive molecular dynamics simulations of hydration shells surrounding spherical TiO2 nanoparticles: implications for proton-transfer reactions, FA Soria and C Di Valentin, NANOSCALE, 13, 4151-4166 (2021). (DOI: 10.1039/d0nr07503e) (abstract)
Wall friction should be decoupled from fluid viscosity for the prediction of nanoscale flow, RF Zhou and CZ Sun and BF Bai, JOURNAL OF CHEMICAL PHYSICS, 154, 074709 (2021). (DOI: 10.1063/5.0039228) (abstract)
Coarse-grained simulation of PEGylated and tethered protein devices at all experimentally accessible surface residues on beta-lactamase for stability analysis and comparison, AK Smith and M Soltani and JW Wilkerson and BD Timmerman and EL Zhao and BC Bundy and TA Knotts, JOURNAL OF CHEMICAL PHYSICS, 154, 075102 (2021). (DOI: 10.1063/5.0032019) (abstract)
Uncertainty estimation for molecular dynamics and sampling, G Imbalzano and YB Zhuang and V Kapil and K Rossi and EA Engel and F Grasselli and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 154, 074102 (2021). (DOI: 10.1063/5.0036522) (abstract)
Texture evolution in nanocrystalline Ta under shock compression, SC Hu and JW Huang and ZD Feng and YY Zhang and ZY Zhong and Y Cai and SN Luo, JOURNAL OF APPLIED PHYSICS, 129, 075902 (2021). (DOI: 10.1063/5.0033153) (abstract)
Thermal conductivity of ThO2: Effect of point defect disorder, WR Deskins and A Hamed and T Kumagai and CA Dennett and J Peng and M Khafizov and D Hurley and A El-Azab, JOURNAL OF APPLIED PHYSICS, 129, 075102 (2021). (DOI: 10.1063/5.0038117) (abstract)
Mechanism of stacking fault annihilation in 3C-SiC epitaxially grown on Si(001) by molecular dynamics simulations, A Sarikov and A Marzegalli and L Barbisan and M Zimbone and C Bongiorno and M Mauceri and D Crippa and FL Via and L Miglio, CRYSTENGCOMM, 23, 1566-1571 (2021). (DOI: 10.1039/d0ce01613f) (abstract)
Creation of discrete active site domains via mesoporous silica poly(styrene) composite materials for incompatible acid-base cascade reactions, JW Cleveland and DR Kumar and J Cho and SS Jang and CW Jones, CATALYSIS SCIENCE & TECHNOLOGY, 11, 1311-1322 (2021). (DOI: 10.1039/d0cy01988g) (abstract)
n-decane diffusion in carbon nanotubes with vibration, ZL Chen and XH Dong and ZX Chen, JOURNAL OF CHEMICAL PHYSICS, 154, 074505 (2021). (DOI: 10.1063/5.0038869) (abstract)
Effects of interaction strength of associating groups on linear and star polymer dynamics, M Senanayake and D Perahia and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 154, 074903 (2021). (DOI: 10.1063/5.0038097) (abstract)
Effects of linker flexibility on phase behavior and structure of linked colloidal gels, MP Howard and ZM Sherman and AN Sreenivasan and SA Valenzuela and EV Anslyn and DJ Milliron and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 154, 074901 (2021). (DOI: 10.1063/5.0038672) (abstract)
Multiscale simulations of the electronic structure of III-nitride quantum wells with varied indium content: Connecting atomistic and continuum-based models, D Chaudhuri and M O'Donovan and T Streckenbach and O Marquardt and P Farrell and SK Patra and T Koprucki and S Schulz, JOURNAL OF APPLIED PHYSICS, 129, 073104 (2021). (DOI: 10.1063/5.0031514) (abstract)
MD simulation study on defect evolution and doping efficiency of p-type doping of 3C-SiC by Al ion implantation with subsequent annealing, JT Wu and ZW Xu and L Liu and A Hartmaier and M Rommel and K Nordlund and T Wang and R Janisch and JL Zhao, JOURNAL OF MATERIALS CHEMISTRY C, 9 (2021). (DOI: 10.1039/d0tc05374k) (abstract)
Effect of hydrophobically modified PEO polymers (PEO-dodecyl) on oil/water microemulsion properties: in vitro and in silico investigations, M Khatouri and R Ahfir and M Lemaalam and S El Khaoui and A Derouiche and M Filali, RSC ADVANCES, 11, 7059-7069 (2021). (DOI: 10.1039/d0ra09804c) (abstract)
On the structural changes and glass transition temperature relationship during the formation of Re-W metallic glasses, H Haouas and A Khmich and A Samiri and L El Atouani and K Sbiaai and A Hasnaoui, JOURNAL OF NON-CRYSTALLINE SOLIDS, 557, 120571 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120571) (abstract)
Highly efficient water desalination through hourglass shaped carbon nanopores, VP Kurupath and SK Kannam and R Hartkamp and SP Sathian, DESALINATION, 505, 114978 (2021). (DOI: 10.1016/j.desal.2021.114978) (abstract)
Comprehensive study of vacancy frank loop unfaulting: atomistic simulations and predictive model, C Chen and J Zhang and J Song, ACTA MATERIALIA, 208, 116745 (2021). (DOI: 10.1016/j.actamat.2021.116745) (abstract)
Large-scale preparation of thermal anisotropic macroscopic layered metallic materials by a mechanical rolling method, XQ Wang and M An and JH Zou and WG Ma and X Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 171, 121059 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121059) (abstract)
Mechanical properties of 2D blue phosphorus and temperature effect, Y Sun and LY Wang and CY Wang and C Tang, NANOTECHNOLOGY, 32, 085702 (2021). (DOI: 10.1088/1361-6528/abc98f) (abstract)
Mechanical properties of graphene-reinforced aluminium composite with modified substrate surface: a molecular dynamics study, J Liu and YY Zhang and HN Zhang and J Yang, NANOTECHNOLOGY, 32, 085712 (2021). (DOI: 10.1088/1361-6528/abc712) (abstract)
Code interoperability extends the scope of quantum simulations, M Govoni and J Whitmer and J de Pablo and F Gygi and G Galli, NPJ COMPUTATIONAL MATERIALS, 7, 32 (2021). (DOI: 10.1038/s41524-021-00501-z) (abstract)
Exploring the transfer of plasticity across Laves phase interfaces in a dual phase magnesium alloy, J Guenole and M Zubair and S Roy and ZC Xie and M Lipinska-Chwalek and S Sandlobes-Haut and S Korte-Kerzel, MATERIALS & DESIGN, 202, 109572 (2021). (DOI: 10.1016/j.matdes.2021.109572) (abstract)
Influence of Nanoparticles on the Evaporation of a Nanodroplet from Solid Substrates: An Experimental and Molecular Dynamics Investigation, VA Kumar and V Sajith and SP Sathian, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 615, 126227 (2021). (DOI: 10.1016/j.colsurfa.2021.126227) (abstract)
Interfacial Electron Transfer and Ion Solvation in the Solid Electrolyte Interphase, J Kim and BM Savoie and TF Miller, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 4614-4622 (2021). (DOI: 10.1021/acs.jpcc.0c11194) (abstract)
Molecular dynamics simulation of the formation of methane hydrates in the presence of KHIs, LW Cheng and JL Cui and Z Li and B Liu and S Ban and GJ Chen, CHEMICAL ENGINEERING SCIENCE, 236, 116508 (2021). (DOI: 10.1016/j.ces.2021.116508) (abstract)
Atomistic study on helium-to-vacancy ratio of neutron irradiation induced helium bubbles during nucleation and growth in alpha-Fe, JY Shi and LL Li and L Peng and F Gao and JJ Huang, NUCLEAR MATERIALS AND ENERGY, 26, 100940 (2021). (DOI: 10.1016/j.nme.2021.100940) (abstract)
Thermal conductivity of cement paste: Influence of macro-porosity, PK Sarkar and N Mitra, CEMENT AND CONCRETE RESEARCH, 143, 106385 (2021). (DOI: 10.1016/j.cemconres.2021.106385) (abstract)
Role of Group V Atoms during GaAs Nanowire Growth Revealed by Molecular Dynamics Simulations: Implications in the Formation of Sharp Interfaces, DS Oliveira and MA Cotta, ACS APPLIED NANO MATERIALS, 4, 2903-2909 (2021). (DOI: 10.1021/acsanm.1c00057) (abstract)
Three-dimensional atomic scale characterization of {11(2)over-bar2} twin boundaries in titanium, SJ Wang and K Dang and RJ McCabe and L Capolungo and CN Tome, ACTA MATERIALIA, 208, 116707 (2021). (DOI: 10.1016/j.actamat.2021.116707) (abstract)
Strain-sensitive topological evolution of twin interfaces, ASK Mohammed and H Sehitoglu, ACTA MATERIALIA, 208, 116716 (2021). (DOI: 10.1016/j.actamat.2021.116716) (abstract)
Subsurface structural change of silica upon nanoscale physical contact: Chemical plasticity beyond topographic elasticity, HT He and Z Chen and YT Lin and SH Hahn and JX Yu and ACT van Duin and TD Gokus and SV Rotkin and SH Kim, ACTA MATERIALIA, 208, 116694 (2021). (DOI: 10.1016/j.actamat.2021.116694) (abstract)
Effects of Doped N, B, P, and S Atoms on Graphene toward Oxygen Evolution Reactions, A Priyadarsini and BS Mallik, ACS OMEGA, 6, 5368-5378 (2021). (DOI: 10.1021/acsomega.0c05538) (abstract)
The initial reaction mechanism and thermal sensitivity of a fluoropolymer-containing energetic molecular system: the coupling effect of interfacial interactions and free radical reactions, W Qian, CRYSTENGCOMM, 23, 3006-3014 (2021). (DOI: 10.1039/d0ce01681k) (abstract)
Molecular dynamics simulation of the thermal properties of the Cu-water nanofluid on a roughed Platinum surface: Simulation of phase transition in nanofluids, NH Abu-Hamdeh and E Almatrafi and M Hekmatifar and D Toghraie and A Golmohammadzadeh, JOURNAL OF MOLECULAR LIQUIDS, 327, 114832 (2021). (DOI: 10.1016/j.molliq.2020.114832) (abstract)
Does uranyl-TBP complex formation happen at the aqueous-organic interface? Revelation by molecular dynamics simulations, P Sahu and AK Deb and SM Ali and KT Shenoy, JOURNAL OF MOLECULAR LIQUIDS, 330, 115621 (2021). (DOI: 10.1016/j.molliq.2021.115621) (abstract)
High-Throughput Computations of Cross-Plane Thermal Conductivity in Multilayer Stanene, Y Hong and D Han and B Hou and XY Wang and JC Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 171, 121073 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121073) (abstract)
Atomic mechanism of the distribution and diffusion of lithium in a cracked Si anode, CY Wang and C Zhang and QL Xue and CL Li and JQ Miao and PF Ren and LJ Yang and ZL Yang, SCRIPTA MATERIALIA, 197, 113807 (2021). (DOI: 10.1016/j.scriptamat.2021.113807) (abstract)
Nanoindentation into FeCoNiCrCu high-entropy alloy: an atomistic study, AR Mu and Y Han and XJ Song and YH Dong and YC Hong and GS Zhang and R Hua, MATERIALS SCIENCE AND TECHNOLOGY, 37, 202-209 (2021). (DOI: 10.1080/02670836.2021.1885095) (abstract)
Loading Direction-Dependent Mechanical Properties of Columnar Polycrystal: A Molecular Dynamics Study, H Zhu and J Chen and HQ Chen and L Fang and K Sun, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 30, 1970-1980 (2021). (DOI: 10.1007/s11665-021-05480-2) (abstract)
Insight Into the Strengthening Mechanism of the Al-Induced Cross-Linked Calcium Aluminosilicate Hydrate Gel: A Molecular Dynamics Study, GZ Zhang and Y Li and J Yang and QJ Ding and DS Sun, FRONTIERS IN MATERIALS, 7, 611568 (2021). (DOI: 10.3389/fmats.2020.611568) (abstract)
Carbon fiber synthesis from pitch: Insights from ReaxFF based molecular dynamics simulations, CY Jian and JJ Adams and JC Grossman and N Ferralis, CARBON, 176, 569-579 (2021). (DOI: 10.1016/j.carbon.2021.01.151) (abstract)
The initial wet oxidation process on Fe -Cr alloy surface: Insights from ReaxFF molecular dynamic simulations, XL Jiang and YJ Hu and L Ling and XL Wang, APPLIED SURFACE SCIENCE, 548, 149159 (2021). (DOI: 10.1016/j.apsusc.2021.149159) (abstract)
Molecular Mechanisms of Superelasticity and Ferroelasticity in Organic Semiconductor Crystals, H Sun and SK Park and Y Diao and EP Kvam and K Zhao, CHEMISTRY OF MATERIALS, 33, 1883-1892 (2021). (DOI: 10.1021/acs.chemmater.1c00080) (abstract)
Gas Adsorption Enhancement in Partially Amorphized Metal- Organic Frameworks, SA Mohamed and J Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 4509-4518 (2021). (DOI: 10.1021/acs.jpcc.0c10106) (abstract)
Impact induced metallurgical and mechanical interlocking in metals, CD Reddy and ZQ Zhang and S Msolli and J Guo and N Sridhar, COMPUTATIONAL MATERIALS SCIENCE, 192, 110363 (2021). (DOI: 10.1016/j.commatsci.2021.110363) (abstract)
A theoretical insight into the fracture behavior of the edge-cracked polycrystalline BC3 nanosheets, A Dadrasi and S Fooladpanjeh and A Albooyeh and A Salmankhani and AH Mashhadzadeh and MR Saeb, COMPUTATIONAL MATERIALS SCIENCE, 192, 110345 (2021). (DOI: 10.1016/j.commatsci.2021.110345) (abstract)
Creation and evolution of roughness on silica under unlubricated wear, S Pham-Ba and JF Molinari, WEAR, 472, 203648 (2021). (DOI: 10.1016/j.wear.2021.203648) (abstract)
Pressure-induced amorphization of noble gas clathrate hydrates, PHBB Carvalho and A Mace and O Andersson and CA Tulk and J Molaison and AP Lyubartsev and IM Nangoi and AA Leitao and U Haussermann, PHYSICAL REVIEW B, 103, 064205 (2021). (DOI: 10.1103/PhysRevB.103.064205) (abstract)
Frictional Granular Matter: Protocol Dependence of Mechanical Properties, A Lemaitre and C Mondal and I Procaccia and S Roy and YQ Wang and J Zhang, PHYSICAL REVIEW LETTERS, 126, 075501 (2021). (DOI: 10.1103/PhysRevLett.126.075501) (abstract)
Synergistic lubrication effect of Al2O3 and MoS2 nanoparticles confined between iron surfaces: a molecular dynamics study, JQ He and JL Sun and YA Meng and Y Pei and P Wu, JOURNAL OF MATERIALS SCIENCE, 56, 9227-9241 (2021). (DOI: 10.1007/s10853-021-05889-z) (abstract)
Stress correlations in frictional granular media, A Lemaitre and C Mondal and I Procaccia and S Roy, PHYSICAL REVIEW B, 103, 054110 (2021). (DOI: 10.1103/PhysRevB.103.054110) (abstract)
Reentrant liquid condensate phase of proteins is stabilized by hydrophobic and non-ionic interactions, G Krainer and TJ Welsh and JA Joseph and JR Espinosa and S Wittmann and E de Csillery and A Sridhar and Z Toprakcioglu and G Gudiskyte and MA Czekalska and WE Arter and J Guillen-Boixet and TM Franzmann and S Qamar and P St George-Hyslop and AA Hyman and R Collepardo-Guevara and S Alberti and TPJ Knowles, NATURE COMMUNICATIONS, 12, 1085 (2021). (DOI: 10.1038/s41467-021-21181-9) (abstract)
Stability and folding pathways of tetra-nucleosome from six-dimensional free energy surface, XQ Ding and XC Lin and B Zhang, NATURE COMMUNICATIONS, 12, 1091 (2021). (DOI: 10.1038/s41467-021-21377-z) (abstract)
Universal nature of the saddle states of structural excitations in metallic glasses, J Ding and L Li and N Wang and L Tian and M Asta and RO Ritchie and T Egami, MATERIALS TODAY PHYSICS, 17, 100359 (2021). (DOI: 10.1016/j.mtphys.2021.100359) (abstract)
Effects of Gas Adsorption and Surface Conditions on Interfacial Nanobubbles, TH Yen and CH Lin and YL Chen, LANGMUIR, 37, 2759-2770 (2021). (DOI: 10.1021/acs.langmuir.0c03511) (abstract)
Modeling Charge Redistribution at Magnetite Interfaces in Empirical Force Fields, M Konuk and K Sellschopp and GB Vonbun-Feldbauer and RH Meissner, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 4794-4805 (2021). (DOI: 10.1021/acs.jpcc.0c10338) (abstract)
Comparing the Ion-Conducting Polymers with Sulfonate and Ether Moieties as Cathode Binders for High-Power Lithium-Ion Batteries, CH Tsao and TK Yang and KY Chen and CE Fang and M Ueda and FH Richter and J Janek and CC Chiu and PL Kuo, ACS APPLIED MATERIALS & INTERFACES, 13, 9846-9855 (2021). (DOI: 10.1021/acsami.0c20657) (abstract)
Compressive and Tensile Deformations Alter ATP Hydrolysis and Phosphate Release Rates in Actin Filaments, S Mani and HH Katkar and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 1900-1913 (2021). (DOI: 10.1021/acs.jctc.0c01186) (abstract)
CuO-containing oil-based nanofluids for concentrating solar power: An experimental and computational integrated insight, E Torres and I Carrillo-Berdugo and D Zorrilla and J Sanchez-Marquez and J Navas, JOURNAL OF MOLECULAR LIQUIDS, 325, 114643 (2021). (DOI: 10.1016/j.molliq.2020.114643) (abstract)
Investigation of dynamical behavior of 3LPT protein - water molecules interactions in atomic structures using molecular dynamics simulation, M Ibrahim and T Saeed and M Hekmatifar and R Sabetvand and YM Chu and D Toghraie, JOURNAL OF MOLECULAR LIQUIDS, 329, 115615 (2021). (DOI: 10.1016/j.molliq.2021.115615) (abstract)
Impact of pressure on structure and properties of hot-compressed Na2O-Al2O3-SiO2 glass by molecular dynamics simulations, BH Deng and A Tandia and Y Shi, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 2530-2538 (2021). (DOI: 10.1111/jace.17714) (abstract)
Atomic-scale mechanisms of densification in cold-compressed borosilicate glasses, KH Lee and YJ Yang and LF Ding and B Ziebarth and MJ Davis and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 2506-2520 (2021). (DOI: 10.1111/jace.17681) (abstract)
Molecular dynamics insight into the evolution of AlH3 nanoparticles in the thermal decomposition of insensitive energetic materials, Y Zhao and FQ Zhao and SY Xu and XH Ju, JOURNAL OF MATERIALS SCIENCE, 56, 9209-9226 (2021). (DOI: 10.1007/s10853-021-05819-z) (abstract)
Atomic-Level Material Removal Mechanisms of Si(110) Chemical Mechanical Polishing: Insights from ReaxFF Reactive Molecular Dynamics Simulations, M Wang and FL Duan, LANGMUIR, 37, 2161-2169 (2021). (DOI: 10.1021/acs.langmuir.0c03416) (abstract)
Collective Solvation and Transport at Tetrahydrofuran-Silica Interfaces for Separation of Aromatic Compounds: Insight from Molecular Dynamics Simulations, F Liang and J Ding and SL Liu, LANGMUIR, 37, 2091-2103 (2021). (DOI: 10.1021/acs.langmuir.0c03077) (abstract)
Hydrogen enhanced cracking via dynamic formation of grain boundary inside aluminium crystal, DG Xie and L Wan and ZW Shan, CORROSION SCIENCE, 183, 109307 (2021). (DOI: 10.1016/j.corsci.2021.109307) (abstract)
Fracture Behavior Transition in (001) Cracked Metal Nanoplates Induced by the Surface Effect, H Kim and DT Ho and SY Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 4277-4283 (2021). (DOI: 10.1021/acs.jpcc.0c11302) (abstract)
The Role of Speed in Atomic Scale Wear, S Raghuraman and P Boonpuek and KH King and ZJ Ye and JR Felts, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 4139-4145 (2021). (DOI: 10.1021/acs.jpcc.0c09191) (abstract)
Ultrahigh coulombic efficiency electrolyte enables Li||SPAN batteries with superior cycling performance, H Liu and J Holoubek and H Zhou and A Chen and N Chang and Z Wu and S Yu and Q Yan and X Xing and Y Li and TA Pascal and P Liu, MATERIALS TODAY, 42, 17-28 (2021). (DOI: 10.1016/j.mattod.2020.09.035) (abstract)
Atomistic analyses of HCP-FCC transformation and reorientation of Ti in Al-Ti multilayers, SK Maurya and JF Nie and A Alankar, COMPUTATIONAL MATERIALS SCIENCE, 192, 110329 (2021). (DOI: 10.1016/j.commatsci.2021.110329) (abstract)
Chemical fluctuation enabling strength-plasticity synergy in metastable single-phase high entropy alloy film with gigapascal yield strength, JY Zhang and QF He and J Li and Y Yang, INTERNATIONAL JOURNAL OF PLASTICITY, 139, 102951 (2021). (DOI: 10.1016/j.ijplas.2021.102951) (abstract)
High-throughput computing for screening the potential alloying elements of a 7xxx aluminum alloy for increasing the alloy resistance to stress corrosion cracking, YC Ji and CF Dong and L Chen and K Xiao and XG Li, CORROSION SCIENCE, 183, 109304 (2021). (DOI: 10.1016/j.corsci.2021.109304) (abstract)
Molecular Dynamics Studies in Nanojoining: Self-Propagating Reaction in Ni/Al Nanocomposites, O Politano and AS Rogachev and F Baras, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 30, 3160-3166 (2021). (DOI: 10.1007/s11665-021-05520-x) (abstract)
Experimental and molecular dynamics studies of phase transformations during cryogenic thermal cycling in complex TiNi-based crystalline/amorphous alloys, J Jiang and WS Ko and SH Joo and DX Wei and T Wada and H Kato and DV Louzguine-Luzgin, JOURNAL OF ALLOYS AND COMPOUNDS, 854, 155379 (2021). (DOI: 10.1016/j.jallcom.2020.155379) (abstract)
Adsorption of Evans blue and Congo red on carbon nanotubes and its influence on the fracture parameters of defective and functionalized carbon nanotubes studied using computational methods, A Jagusiak and J Goclon and T Panczyk, APPLIED SURFACE SCIENCE, 539, 148236 (2021). (DOI: 10.1016/j.apsusc.2020.148236) (abstract)
Heat transfer in strained twin graphene: A non-equilibrium molecular dynamics simulation, F Rezaee and F Yousefi and F Khoeini, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 564, 125542 (2021). (DOI: 10.1016/j.physa.2020.125542) (abstract)
Effects of surface texturing on nanotribological properties and subsurface damage of monocrystalline GaN subjected to scratching investigated using molecular dynamics simulation, J Guo and JJ Chen and YZ Lin and ZM Liu and YQ Wang, APPLIED SURFACE SCIENCE, 539, 148277 (2021). (DOI: 10.1016/j.apsusc.2020.148277) (abstract)
Mechanisms of molecular emission from phenylalanine monolayer deposited on free-standing graphene bombarded by C < sub > 60 projectiles, M Golunski and S Hrabar and Z Postawa, APPLIED SURFACE SCIENCE, 539, 148259 (2021). (DOI: 10.1016/j.apsusc.2020.148259) (abstract)
Molecular dynamics simulations of the colloidal interaction between smectite clay nanoparticles in liquid water, XY Shen and IC Bourg, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 584, 610-621 (2021). (DOI: 10.1016/j.jcis.2020.10.029) (abstract)
Effects of minor alloying on the mechanical properties of Al based metallic glasses, V Jambur and C Tangpatjaroen and J Xi and J Tarnsangpradit and M Gao and H Sheng and JH Perepezko and I Szlufarska, JOURNAL OF ALLOYS AND COMPOUNDS, 854, 157266 (2021). (DOI: 10.1016/j.jallcom.2020.157266) (abstract)
CO2-regulated octane flow in calcite nanopores from molecular perspectives, W Zhang and QH Feng and S Wang and XD Xing and ZH Jin, FUEL, 286, 119299 (2021). (DOI: 10.1016/j.fuel.2020.119299) (abstract)
Molecular simulation of adsorption and diffusion of CH4 and H2O in flexible metal-organic framework ZIF-8, ZY Wang and YX Zhang and SJ Chen and Y Fu and XJ Li and JL Pei, FUEL, 286, 119342 (2021). (DOI: 10.1016/j.fuel.2020.119342) (abstract)
Solid-state facilitated transport membrane for CO/N-2 separation based on PHMEP-co-PAA comb-like copolymer: Experimental and molecular simulation study, NU Kim and JH Kim and BR Park and KC Kim and JH Kim, JOURNAL OF MEMBRANE SCIENCE, 620, 118939 (2021). (DOI: 10.1016/j.memsci.2020.118939) (abstract)
Employing molecular dynamics to shed light on the microstructural origins of the Taylor-Quinney coefficient, R Kositski and D Mordehai, ACTA MATERIALIA, 205, 116511 (2021). (DOI: 10.1016/j.actamat.2020.116511) (abstract)
Spectrum of embrittling potencies and relation to properties of symmetric-tilt grain boundaries, D Aksoy and R Dingreville and DE Spearot, ACTA MATERIALIA, 205, 116527 (2021). (DOI: 10.1016/j.actamat.2020.116527) (abstract)
The new insight into the lithium migration mechanism of LiFePO4 by atomic simulation method, KS Dai and FP Gu and QY Wang and M Shui, IONICS, 27, 1477-1490 (2021). (DOI: 10.1007/s11581-021-03940-2) (abstract)
Role of phonon softening induced by anisotropic fluctuations in the enhanced mobility at free glassy surfaces, YQ Zhai and P Luo and Y Zhang, PHYSICAL REVIEW B, 103, 085424 (2021). (DOI: 10.1103/PhysRevB.103.085424) (abstract)
Extraction of PFOA from dilute wastewater using ionic liquids that are dissolved in N-octanol, KH Zhang and D Kujawski and C Spurrell and D Wang and JC Yan and JC Crittenden, JOURNAL OF HAZARDOUS MATERIALS, 404, 124091 (2021). (DOI: 10.1016/j.jhazmat.2020.124091) (abstract)
Research on the nucleation and growth of high-entropy alloy, M Wang and S Guo and X Lin and WD Huang, MATERIALS LETTERS, 285, 129206 (2021). (DOI: 10.1016/j.matlet.2020.129206) (abstract)
Artificial intelligence for accelerating time integrations inmultiscale modeling, CN Han and P Zhang and D Bluestein and GJ Cong and YF Deng, JOURNAL OF COMPUTATIONAL PHYSICS, 427, 110053 (2021). (DOI: 10.1016/j.jcp.2020.110053) (abstract)
Coarse-Grained Simulation of Mechanical Properties of Single Microtubules With Micrometer Length, JY Zha and YW Zhang and KL Xia and F Grater and F Xia, FRONTIERS IN MOLECULAR BIOSCIENCES, 7, 632122 (2021). (DOI: 10.3389/fmolb.2020.632122) (abstract)
Hardening Ni3Al via complex stacking faults and twinning boundary, ZW Zhang and Q Fu and J Wang and P Xiao and FJ Ke and CS Lu, COMPUTATIONAL MATERIALS SCIENCE, 188, 110201 (2021). (DOI: 10.1016/j.commatsci.2020.110201) (abstract)
Nanofriction behaviors between silicon-doped diamond-like carbon films under different testing conditions, ZY Yin and YF Yu and H Chen and JH Li and LC Bai, COMPUTATIONAL MATERIALS SCIENCE, 188, 110182 (2021). (DOI: 10.1016/j.commatsci.2020.110182) (abstract)
Characterization of metakaolinite micro-mechanical behaviors using MD simulation, W Yang and XY Liu and RP Chen and X Kang and A Lushnikova, COMPUTATIONAL MATERIALS SCIENCE, 188, 110249 (2021). (DOI: 10.1016/j.commatsci.2020.110249) (abstract)
Shock responses of nanoporous copper with helium doping by molecular dynamics simulations, XX Wang and AM He and Y Yang and P Wang and JG Wang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110190 (2021). (DOI: 10.1016/j.commatsci.2020.110190) (abstract)
Size-selective, rapid dynamics of large, hetero-epitaxial islands on fcc (001) surfaces, OU Uche and HG Le and LB Brunner, COMPUTATIONAL MATERIALS SCIENCE, 188, 110225 (2021). (DOI: 10.1016/j.commatsci.2020.110225) (abstract)
Machine learning potentials for tobermorite minerals, K Kobayashi and H Nakamura and A Yamaguchi and M Itakura and M Machida and M Okumura, COMPUTATIONAL MATERIALS SCIENCE, 188, 110173 (2021). (DOI: 10.1016/j.commatsci.2020.110173) (abstract)
Nano mechanical property analysis of single crystal copper using Berkovich nano indenter and molecular dynamic simulation, JK Huang and YL Liu and XQ Yu and YQ Huang and GY Liu and ZL Huang and D Fan, COMPUTATIONAL MATERIALS SCIENCE, 188, 110237 (2021). (DOI: 10.1016/j.commatsci.2020.110237) (abstract)
Investigation of the mechanical properties and fracture mechanisms of graphene/WSe2 vertical heterostructure: A molecular dynamics study, EH Chowdhury and MH Rahman and S Fatema and MM Islam, COMPUTATIONAL MATERIALS SCIENCE, 188, 110231 (2021). (DOI: 10.1016/j.commatsci.2020.110231) (abstract)
Copper-graphene composites; developing the MEAM potential and investigating their mechanical properties, A Agrawal and R Mirzaeifar, COMPUTATIONAL MATERIALS SCIENCE, 188, 110204 (2021). (DOI: 10.1016/j.commatsci.2020.110204) (abstract)
A systematic study of interatomic potentials for mechanical behaviours of Ti-Al alloys, QX Pei and MH Jhon and SS Quek and ZX Wu, COMPUTATIONAL MATERIALS SCIENCE, 188, 110239 (2021). (DOI: 10.1016/j.commatsci.2020.110239) (abstract)
Dislocation-induced Y segregation at basal-prismatic interfaces in Mg, ZF Huang and V Turlo and X Wang and F Chen and Q Shen and LM Zhang and IJ Beyerlein and TJ Rupert, COMPUTATIONAL MATERIALS SCIENCE, 188, 110241 (2021). (DOI: 10.1016/j.commatsci.2020.110241) (abstract)
The deformation mechanism in cold-welded gold nanowires due to dislocation emission, Y Cui and Y Toku and Y Kimura and Y Ju, COMPUTATIONAL MATERIALS SCIENCE, 188, 110214 (2021). (DOI: 10.1016/j.commatsci.2020.110214) (abstract)
Understanding the mechanical and viscoelastic properties of graphene reinforced polycarbonate nanocomposites using coarse-grained molecular dynamics simulations, J Yang and D Custer and CC Chiang and ZX Meng and XH Yao, COMPUTATIONAL MATERIALS SCIENCE, 191, 110339 (2021). (DOI: 10.1016/j.commatsci.2021.110339) (abstract)
Determination of CH4, C2H6 and CO2 adsorption in shale kerogens coupling sorption-induced swelling, XR Yu and J Li and ZX Chen and KL Wu and LY Zhang and S Yang and G Hui and M Yang, CHEMICAL ENGINEERING JOURNAL, 410, 127690 (2021). (DOI: 10.1016/j.cej.2020.127690) (abstract)
Bridging scales in disordered porous media by mapping molecular dynamics onto intermittent Brownian motion, C Bousige and P Levitz and B Coasne, NATURE COMMUNICATIONS, 12, 1043 (2021). (DOI: 10.1038/s41467-021-21252-x) (abstract)
Self-diffusion of Fe and Pt in L1(0)-Ordered FePt: Molecular Dynamics simulation, SI Konorev and R Kozubski and M Albrecht and IA Vladymyrskyi, COMPUTATIONAL MATERIALS SCIENCE, 192, 110337 (2021). (DOI: 10.1016/j.commatsci.2021.110337) (abstract)
Molecular dynamics study the structure, bonding, dynamic and mechanical properties of calcium silicate hydrate with ultra-confined water: Effects of nanopore size, J Sun and W Zhang and JG Zhang and DS Hou, CONSTRUCTION AND BUILDING MATERIALS, 280, 122477 (2021). (DOI: 10.1016/j.conbuildmat.2021.122477) (abstract)
Toward revealing full atomic picture of nanoindentation deformation mechanisms in Li2O-2SiO(2) glass-ceramics, BH Deng and J Luo and JT Harris and CM Smith and TM Wilkinson, ACTA MATERIALIA, 208, 116715 (2021). (DOI: 10.1016/j.actamat.2021.116715) (abstract)
DEM analysis on the stress wave response of spherical particle assemblies under triaxial compression, Y Li and M Otsubo and R Kuwano, COMPUTERS AND GEOTECHNICS, 133, 104043 (2021). (DOI: 10.1016/j.compgeo.2021.104043) (abstract)
Structural property-induced different phonon-twin-boundary scattering in diamond, HC Dong and SC Yu and ZH Feng and B Wen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3874-3882 (2021). (DOI: 10.1039/d0cp06466a) (abstract)
Thermal conductivity of benzothieno-benzothiophene derivatives at the nanoscale, MN Gueye and A Vercouter and R Jouclas and D Guerin and V Lemaur and G Schweicher and S Lenfant and A Antidormi and Y Geerts and C Melis and JM Cornil and D Vuillaume, NANOSCALE, 13, 3800-3807 (2021). (DOI: 10.1039/d0nr08619c) (abstract)
The role of grain boundary character in solute segregation and thermal stability of nanocrystalline Pt-Au, CM Barr and SM Foiles and M Alkayyali and Y Mahmood and PM Price and DP Adams and BL Boyce and F Abdeljawad and K Hattar, NANOSCALE, 13, 3552-3563 (2021). (DOI: 10.1039/d0nr07180c) (abstract)
On the role of hydrogen-bond exchanges in the spectral diffusion of water, ZA Piskulich and D Laage and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 154, 064501 (2021). (DOI: 10.1063/5.0041270) (abstract)
Reactivity of Ni-Al nanocomposites prepared by mechanical activation: A molecular dynamics study, A Fourmont and O Politano and S Le Gallet and C Desgranges and F Baras, JOURNAL OF APPLIED PHYSICS, 129, 065301 (2021). (DOI: 10.1063/5.0037397) (abstract)
Manipulation of solute partitioning mechanisms for nanocrystalline stability, XY Zhou and A Gupta and GJ Tucker and GB Thompson, ACTA MATERIALIA, 208, 116662 (2021). (DOI: 10.1016/j.actamat.2021.116662) (abstract)
Atomistic molecular dynamic simulations of the thermal transport across h-BN/cellulose nanocrystal interface, MY Li and JH Liu and WJ Yu and Y Zhang and HM Zhou, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 171, 121043 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.121043) (abstract)
Grain boundary migration and deformation mechanism influenced by heterogeneous precipitate, FS Tan and F Li and QH Fang and J Li and H Feng, JOURNAL OF MATERIALS SCIENCE, 56, 9458-9469 (2021). (DOI: 10.1007/s10853-021-05843-z) (abstract)
On the yielding and densification of nanoporous Au nanopillars in molecular dynamics simulations, S Mathesan and D Mordehai, COMPUTATIONAL MATERIALS SCIENCE, 191, 110307 (2021). (DOI: 10.1016/j.commatsci.2021.110307) (abstract)
Effects of coating layers on the thermal transport in carbon nanotubes- based van der Waals heterostructures, PH Ying and J Zhang and Y Du and Z Zhong, CARBON, 176, 446-457 (2021). (DOI: 10.1016/j.carbon.2021.01.146) (abstract)
Effect of chain-penetration on ring shape for mixtures of rings and linear polymers, K Hagita and T Murashima, POLYMER, 218, 123493 (2021). (DOI: 10.1016/j.polymer.2021.123493) (abstract)
Molecular Dynamics Simulations of Ion-Containing Polymers Using Generic Coarse-Grained Models, KH Shen and MD Fan and LM Hall, MACROMOLECULES, 54, 2031-2052 (2021). (DOI: 10.1021/acs.macromol.0c02557) (abstract)
An analogous ellipse equation for describing the coupling relationship of friction and adhesion between a probe tip and graphene, AP Hua and ZH Li and ZY Zhang and HR Wu and N Wei and JH Zhao, MECHANICS OF MATERIALS, 156, 103791 (2021). (DOI: 10.1016/j.mechmat.2021.103791) (abstract)
Atomistic simulation of chemical short-range order in HfNbTaZr high entropy alloy based on a newly-developed interatomic potential, XS Huang and LH Liu and XB Duan and WB Liao and JJ Huang and HB Sun and CY Yu, MATERIALS & DESIGN, 202, 109560 (2021). (DOI: 10.1016/j.matdes.2021.109560) (abstract)
Island formation and the heterogeneous nucleation of aluminum, MR O'Masta and EC Clough and JH Martin, COMPUTATIONAL MATERIALS SCIENCE, 192, 110317 (2021). (DOI: 10.1016/j.commatsci.2021.110317) (abstract)
Mechanical properties of colloidal calcium-silicate-hydrate gel with different gel-pore ionic solutions: A mesoscale study, YL Yaphary and F Sanchez and D Lau and CS Poon, MICROPOROUS AND MESOPOROUS MATERIALS, 316, 110944 (2021). (DOI: 10.1016/j.micromeso.2021.110944) (abstract)
Phase transformation and its effect on the piezopotential in a bent zinc oxide nanowire, J Zhang, NANOTECHNOLOGY, 32, 075404 (2021). (DOI: 10.1088/1361-6528/abc49f) (abstract)
Predicting glass transition of amorphous polymers by application of cheminformatics and molecular dynamics simulations, A Karuth and A Alesadi and WJ Xia and B Rasulev, POLYMER, 218, 123495 (2021). (DOI: 10.1016/j.polymer.2021.123495) (abstract)
Molecular dynamics simulation of thermal and phonon transport characteristics of nanocomposite phase change material, CY Zhao and YB Tao and YS Yu, JOURNAL OF MOLECULAR LIQUIDS, 329, 115448 (2021). (DOI: 10.1016/j.molliq.2021.115448) (abstract)
Quantitative prediction of the fracture toughness of amorphous carbon from atomic-scale simulations, SM Khosrownejad and JR Kermode and L Pastewka, PHYSICAL REVIEW MATERIALS, 5, 023602 (2021). (DOI: 10.1103/PhysRevMaterials.5.023602) (abstract)
Pressure effects on shear deformation of borosilicate glasses, KH Lee and YJ Yang and LF Ding and B Ziebarth and MJ Davis and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 3073-3086 (2021). (DOI: 10.1111/jace.17678) (abstract)
Roughness and Scaling Properties of Oxide Glass Surfaces at the Nanoscale, Z Zhang and S Ispas and W Kob, PHYSICAL REVIEW LETTERS, 126, 066101 (2021). (DOI: 10.1103/PhysRevLett.126.066101) (abstract)
Higher-Order Band Topology in Twisted Moire Superlattice, B Liu and LD Xian and HM Mu and G Zhao and Z Liu and A Rubio and ZF Wang, PHYSICAL REVIEW LETTERS, 126, 066401 (2021). (DOI: 10.1103/PhysRevLett.126.066401) (abstract)
Strengthening effect of graphene-edge dislocation interaction in graphene reinforced copper matrix composites, JD Zhu and X Liu and XH Zhou and QS Yang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110179 (2021). (DOI: 10.1016/j.commatsci.2020.110179) (abstract)
Effects of substrate bias voltage on structure and internal stress of amorphous carbon films on gamma-Fe substrate: Molecular dynamics simulation, SL Zhang and YF Zhou and W Shao and TS Hu and LX Rao and ZJ Shi and XL Xing and QX Yang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110206 (2021). (DOI: 10.1016/j.commatsci.2020.110206) (abstract)
Pseudoelasticity in twinned alpha-Fe nanowires under bending, Y Yang and SZ Li and XD Ding and J Sun, COMPUTATIONAL MATERIALS SCIENCE, 188, 110128 (2021). (DOI: 10.1016/j.commatsci.2020.110128) (abstract)
Second-nearest-neighbor modified embedded-atom method interatomic potential for V-M (M = Cu, Mo, Ti) binary systems, J Wang and BJ Lee, COMPUTATIONAL MATERIALS SCIENCE, 188, 110177 (2021). (DOI: 10.1016/j.commatsci.2020.110177) (abstract)
ClasSOMfier: A neural network for cluster analysis and detection of lattice defects, JF Troncoso, COMPUTATIONAL MATERIALS SCIENCE, 188, 110167 (2021). (DOI: 10.1016/j.commatsci.2020.110167) (abstract)
Effects of temperature and grain size on the mechanical properties of polycrystalline quartz, ZY Ma and RP Gamage and CP Zhang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110138 (2021). (DOI: 10.1016/j.commatsci.2020.110138) (abstract)
Effects of magnesium dopants on grain boundary migration in aluminum- magnesium alloys, A Kazemi and SF Yang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110130 (2021). (DOI: 10.1016/j.commatsci.2020.110130) (abstract)
Classification of atomic environments via the Gromov-Wasserstein distance, S Kawano and JK Mason, COMPUTATIONAL MATERIALS SCIENCE, 188, 110144 (2021). (DOI: 10.1016/j.commatsci.2020.110144) (abstract)
Extraction of material properties through multi-fidelity deep learning from molecular dynamics simulation, M Islam and MSH Thakur and S Mojumder and MN Hasan, COMPUTATIONAL MATERIALS SCIENCE, 188, 110187 (2021). (DOI: 10.1016/j.commatsci.2020.110187) (abstract)
Microstructural evolution in ZrCu metallic glass under neutron irradiation, YF Dong and MF Li and B Malomo and L Yang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110183 (2021). (DOI: 10.1016/j.commatsci.2020.110183) (abstract)
A molecular dynamics analysis of the effect of surface passivation on the adhesion, deformation behavior and structure stability of amorphous carbon ultrathin films, SX Wang and K Komvopoulos, MATERIALS LETTERS, 289, 129435 (2021). (DOI: 10.1016/j.matlet.2021.129435) (abstract)
Spatiotemporal mapping of mesoscopic liquid dynamics, ZQ Shen and JH Ma and JMY Carrillo and WR Chen and BG Sumpter and YY Wang, PHYSICAL REVIEW E, 103, 022609 (2021). (DOI: 10.1103/PhysRevE.103.022609) (abstract)
Mechanistic pathway of water adsorption to impact on the nonlinear elasticity of single-crystalline ZnO NWs, RJ Wang and CY Wang and YT Feng and C Tang, COMPUTATIONAL MATERIALS SCIENCE, 188, 110155 (2021). (DOI: 10.1016/j.commatsci.2020.110155) (abstract)
On the significance of model design in atomistic calculations of the Peierls stress in Nb, WR Jian and SZ Xu and IJ Beyerlein, COMPUTATIONAL MATERIALS SCIENCE, 188, 110150 (2021). (DOI: 10.1016/j.commatsci.2020.110150) (abstract)
Cu nanoprecipitate morphologies and interfacial energy densities in bcc Fe from density functional theory (DFT), AM Garrett and CP Race, COMPUTATIONAL MATERIALS SCIENCE, 188, 110149 (2021). (DOI: 10.1016/j.commatsci.2020.110149) (abstract)
Correlation between surface topological defects and fracture mechanism of gamma-graphyne-like boron nitride nanosheets, B Bagheri and MZ Dehaghani and Z Karami and A Salmankhani and Y Rostamiyan and P Zarrintaj and AH Mashhadzadeh and MR Saeb, COMPUTATIONAL MATERIALS SCIENCE, 188, 110152 (2021). (DOI: 10.1016/j.commatsci.2020.110152) (abstract)
Phase Transitions of Oppositely Charged Colloidal Particles Driven by Alternating Current Electric Field, B Li and YL Wang and G Shi and YY Gao and XH Shi and CE Woodward and J Forsman, ACS NANO, 15, 2363-2373 (2021). (DOI: 10.1021/acsnano.0c04095) (abstract)
Establishment of the Potential of Zero Charge of Metals in Aqueous Solutions: Different Faces of Water Revealed by Ab Initio Molecular Dynamics Simulations, P Li and J Huang and YC Hu and SL Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 3972-3979 (2021). (DOI: 10.1021/acs.jpcc.0c11089) (abstract)
First-Principles Computational and Experimental Investigation of Molten-Salt Electrolytes: Implications for Li-O-2 Battery, B Radhakrishnan and JB Haskins and KB Knudsen and BD McCloskey and JW Lawson, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 3698-3705 (2021). (DOI: 10.1021/acs.jpcc.0c09755) (abstract)
Dynamic Equilibrium Model for Surface Nanobubbles in Electrochemistry, YQ Ma and ZJ Guo and QJ Chen and XR Zhang, LANGMUIR, 37, 2771-2779 (2021). (DOI: 10.1021/acs.langmuir.0c03537) (abstract)
A predictive model for self-, Maxwell-Stefan, and Fick diffusion coefficients of binary supercritical water mixtures, X Zhao and TF Luo and H Jin, JOURNAL OF MOLECULAR LIQUIDS, 324, 114735 (2021). (DOI: 10.1016/j.molliq.2020.114735) (abstract)
Thermal conductivity prediction and structure-property relationship of CaO-SiO2-Al2O3 ternary system: A combination of molecular dynamics simulations and machine learning, Z Wang and SH Huang and GH Wen and Q Liu and P Tang, JOURNAL OF MOLECULAR LIQUIDS, 324, 114697 (2021). (DOI: 10.1016/j.molliq.2020.114697) (abstract)
Solvation of potential stable cations and anions originating from the Martian regolith in select ionic liquids, S Nouranian and A Asiaee and F Rahmani and S Jiang and AM Lopez and MR Fiske and JE Edmunson and ET Fox and WF Kaukler and H Alkhateb, JOURNAL OF MOLECULAR LIQUIDS, 324, 114691 (2021). (DOI: 10.1016/j.molliq.2020.114691) (abstract)
Molecular dynamics simulation concerning nanofluid boiling phenomenon affected by the external electric field: Effects of number of nanoparticles through Pt, Fe, and Au microchannels, KG Dehkordi and A Karimipour and M Afrand and D Toghraie and AHM Isfahani, JOURNAL OF MOLECULAR LIQUIDS, 324, 114775 (2021). (DOI: 10.1016/j.molliq.2020.114775) (abstract)
Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations, G Alonso and P Gamallo and C Rincon and R Sayos, JOURNAL OF MOLECULAR LIQUIDS, 324, 114661 (2021). (DOI: 10.1016/j.molliq.2020.114661) (abstract)
Modification and Validation of the DREIDING Force Field for Molecular Liquid Simulations (DREIDING-UT), K Sasaki and T Yamashita, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 1172-1179 (2021). (DOI: 10.1021/acs.jcim.0c01169) (abstract)
Interfacial Atomistic Mechanisms of Lithium Metal Stripping and Plating in Solid-State Batteries, MH Yang and YS Liu and AM Nolan and YF Mo, ADVANCED MATERIALS, 33, 2008081 (2021). (DOI: 10.1002/adma.202008081) (abstract)
Deciphering the interactions between single arm dislocation sources and coherent twin boundary in nickel bi-crystal, V Samaee and M Dupraz and T Pardoen and H Van Swygenhoven and D Schryvers and H Idrissi, NATURE COMMUNICATIONS, 12, 962 (2021). (DOI: 10.1038/s41467-021-21296-z) (abstract)
Selective CO2 Electrochemical Reduction Enabled by a Tricomponent Copolymer Modifier on a Copper Surface, JC Wang and T Cheng and AQ Fenwick and TN Baroud and A Rosas-Hernandez and JH Ko and Q Gan and WA Goddard and RH Grubbs, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 2857-2865 (2021). (DOI: 10.1021/jacs.0c12478) (abstract)
Granular particle-shape heterogeneous mixtures discharging through a silo, AVK Reddy and S Kumar and KA Reddy, JOURNAL OF FLUID MECHANICS, 912, A22 (2021). (DOI: 10.1017/jfm.2020.1071) (abstract)
Particle clustering dynamics in dense-phase particle-fluid slurries, BD Yamashiro and I Tomac, COMPUTERS AND GEOTECHNICS, 132, 104038 (2021). (DOI: 10.1016/j.compgeo.2021.104038) (abstract)
Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model, J Ford and S Seritan and XL Zhu and MN Sakano and MM Islam and A Strachan and TJ Martinez, JOURNAL OF PHYSICAL CHEMISTRY A, 125, 1447-1460 (2021). (DOI: 10.1021/acs.jpca.0c09168) (abstract)
Unveiling the role of hydrogen on the creep behaviors of nanograined alpha-Fe via molecular dynamics simulations, XY Zhou and JH Zhu and HH Wu and XS Yang and SZ Wang and XP Mao, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 9613-9629 (2021). (DOI: 10.1016/j.ijhydene.2020.12.115) (abstract)
Bulk Grain-Boundary Materials from Nanocrystals, Y Nagaoka and M Suda and I Yoon and N Chen and HJ Yang and YZ Liu and BA Anzures and SW Parman and ZW Wang and M Grunwald and HM Yamamoto and O Chen, CHEM, 7, 509-525 (2021). (DOI: 10.1016/j.chempr.2020.12.026) (abstract)
Bond order redefinition needed to reduce inherent noise in molecular dynamics simulations, I Syuhada and NUJ Hauwali and A Rosikhin and E Sustini and FA Noor and T Winata, SCIENTIFIC REPORTS, 11, 3674 (2021). (DOI: 10.1038/s41598-020-80217-0) (abstract)
Fick diffusion coefficients via molecular dynamics: An alternative approach in the Fourier domain, TJP dos Santos and FW Tavares and CRA Abreu, JOURNAL OF MOLECULAR LIQUIDS, 329, 115460 (2021). (DOI: 10.1016/j.molliq.2021.115460) (abstract)
DL_POLY - A performance overview analysing, understanding and exploiting available HPC technology, MF Guest and AM Elena and ABG Chalk, MOLECULAR SIMULATION, 47, 194-227 (2021). (DOI: 10.1080/08927022.2019.1603380) (abstract)
Domain decomposition of the two-temperature model in DL_POLY_4, MA Seaton and IT Todorov and SL Daraszewicz and GS Khara and DM Duffy, MOLECULAR SIMULATION, 47, 180-187 (2021). (DOI: 10.1080/08927022.2018.1511902) (abstract)
Glassy dynamics of a binary Voronoi fluid: a mode-coupling analysis, C Ruscher and S Ciarella and C Luo and LMC Janssen and J Farago and J Baschnagel, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 064001 (2021). (DOI: 10.1088/1361-648X/abc4cc) (abstract)
Evolution dynamics of voids in single crystal copper under triaxial loading condition, S Rawat and S Chaturvedi, PHILOSOPHICAL MAGAZINE, 101, 1119-1143 (2021). (DOI: 10.1080/14786435.2021.1884303) (abstract)
Mechanical properties of MoS2 nanotubes under tension: a molecular dynamics study, S Mejia-Rosales and SA Sandoval-Salazar and A Soria- Sanchez and LY Cantu-Sanchez, MOLECULAR SIMULATION, 47, 471-479 (2021). (DOI: 10.1080/08927022.2021.1880577) (abstract)
Chemical Potential Differences in the Macroscopic Limit from Fluctuations in Small Systems, V Braten and O Wilhelmsen and SK Schnell, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 840-855 (2021). (DOI: 10.1021/acs.jcim.0c01367) (abstract)
Stress-dependence of dislocation dissociation, nucleation and annihilation in elastically anisotropic Cu, TW He and YZ Ji and YM Qi and LQ Chen and ML Feng, INTERNATIONAL JOURNAL OF PLASTICITY, 138, 102927 (2021). (DOI: 10.1016/j.ijplas.2021.102927) (abstract)
Molecular dynamics study of alloying process of Cu-Au nanoparticles with different heating rates, HC Zuo and SQ Cao and QZ Yin, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 35, 2150060 (2021). (DOI: 10.1142/S0217979221500600) (abstract)
Molecular Insight into the Adsorption Thermodynamics and Interfacial Behavior of GOs at the Liquid-Liquid Interface, SY Gu and ZJ Xu and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1924-1935 (2021). (DOI: 10.1021/acs.jpcb.0c10118) (abstract)
Effect of symmetrical (001) tilt grain boundaries on the indentation induced plastic deformations of diamond, GC He and C Xu and CM Liu and HP Liu, MATERIALS & DESIGN, 202, 109549 (2021). (DOI: 10.1016/j.matdes.2021.109549) (abstract)
Synergistic impeding of phonon transport through resonances and screw dislocations, HY Wang and YJ Cheng and M Nomura and S Volz and D Donadio and XH Zhang and SY Xiong, PHYSICAL REVIEW B, 103, 085414 (2021). (DOI: 10.1103/PhysRevB.103.085414) (abstract)
The impact of Fe dosage on the ettringite formation during high ferrite cement hydration, DW Wan and WQ Zhang and Y Tao and ZH Wan and FZ Wang and SG Hu and YJ He, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 3652-3664 (2021). (DOI: 10.1111/jace.17640) (abstract)
Membrane fouling by lysozyme: Effect of local interaction, YQ Ma and AL Zydney and JW Chew, AICHE JOURNAL, 67, e17212 (2021). (DOI: 10.1002/aic.17212) (abstract)
Lattice-based J integral for a steadily moving dislocation, H Kim and S Kim and SY Kim, INTERNATIONAL JOURNAL OF PLASTICITY, 138, 102949 (2021). (DOI: 10.1016/j.ijplas.2021.102949) (abstract)
IsRNA1: De Novo Prediction and Blind Screening of RNA 3D Structures, D Zhang and J Li and SJ Chen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 1842-1857 (2021). (DOI: 10.1021/acs.jctc.0c01148) (abstract)
Molecular Dynamics Simulation of the n-Octacosane-Water Mixture Confined in Graphene Mesopores: Comparison of Atomistic and Coarse- Grained Calculations and the Effect of Catalyst Nanoparticle, KD Papavasileiou and LD Peristeras and A Bick and IG Economou, ENERGY & FUELS, 35, 4313-4332 (2021). (DOI: 10.1021/acs.energyfuels.0c04151) (abstract)
Evaluating the Ability of Selected Force Fields to Simulate Hydrocarbons as a Function of Temperature and Pressure Using Molecular Dynamics, BH Morrow and JA Harrison, ENERGY & FUELS, 35, 3742-3752 (2021). (DOI: 10.1021/acs.energyfuels.0c03363) (abstract)
The effects of stress, temperature and facet structure on growth of {10(1)over-bar2} twins in Mg: A molecular dynamics and phase field study, MY Gong and J Graham and V Taupin and L Capolungo, ACTA MATERIALIA, 208, 116603 (2021). (DOI: 10.1016/j.actamat.2020.116603) (abstract)
Multiscale modeling framework to predict the effective stiffness of a crystalline-matrix nanocomposite, S Lee and J Jung and Y Kim and Y Kim and S Ryu, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 161, 103457 (2021). (DOI: 10.1016/j.ijengsci.2021.103457) (abstract)
The Role of Intermolecular Interactions on the Performance of Organic Thermally Activated Delayed Fluorescence (TADF) Materials, E Cho and MK Hong and V Coropceanu and JL Bredas, ADVANCED OPTICAL MATERIALS, 9, 2002135 (2021). (DOI: 10.1002/adom.202002135) (abstract)
Molecular Dynamics Simulations of the Effects of a Nanoparticle Surface Adsorption Layer on the Thermal Conductivity of a Cu-Ar Nanofluid, L Zhang and LC Tian and AL Zhang and YY Jing and PP Qu, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 42, 44 (2021). (DOI: 10.1007/s10765-021-02794-0) (abstract)
Volume heterogeneity in liquid Cu near the dynamical crossover temperature T-a, MH Sun and XW Yao, JOURNAL OF NON-CRYSTALLINE SOLIDS, 556, 120559 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120559) (abstract)
Accelerated rejuvenation in metallic glasses subjected to elastostatic compression along alternating directions, NV Priezjev, JOURNAL OF NON- CRYSTALLINE SOLIDS, 556, 120562 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120562) (abstract)
A concurrent high strength and ductility of 3D gyroidal nanoporous metallic glasses, JJ Li and XD Hu and YH Zhang and CY Tian and GM Hu and S Liu and R Xia, JOURNAL OF NON-CRYSTALLINE SOLIDS, 556, 120567 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120567) (abstract)
Patchy particle model of hydrated amorphous silica, S Kerisit and T Mahadevan and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 556, 120555 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120555) (abstract)
Evolution of high-pressure metastable phase Si-XIII during silicon nanoindentation: A molecular dynamics study, L Zhang and JW Yan, COMPUTATIONAL MATERIALS SCIENCE, 191, 110344 (2021). (DOI: 10.1016/j.commatsci.2021.110344) (abstract)
Engineered defects to modulate the phonon thermal conductivity of Silicene: A nonequilibrium molecular dynamics study, MH Rahman and EH Chowdhury and MRB Shahadat and MM Islam, COMPUTATIONAL MATERIALS SCIENCE, 191, 110338 (2021). (DOI: 10.1016/j.commatsci.2021.110338) (abstract)
Designing Nanoparticles as Glues for Hydrogels: Insights from a Microscopic Model, N Molinari and GW Jung and S Angioletti-Uberti, MACROMOLECULES, 54, 1992-2000 (2021). (DOI: 10.1021/acs.macromol.0c02353) (abstract)
Bottlebrushes and Combs with Bimodal Distribution of the Side Chains: Diagram of States and Scattering Function, H Starvaggi and Y Tian and HY Liang and AV Dobrynin, MACROMOLECULES, 54, 1818-1828 (2021). (DOI: 10.1021/acs.macromol.0c02610) (abstract)
Atomistic insights into resistance to oxidation of Si (111) grafted different organic chains, SD Yuan and H Zhang and SL Yuan, COMPUTATIONAL MATERIALS SCIENCE, 191, 110336 (2021). (DOI: 10.1016/j.commatsci.2021.110336) (abstract)
A molecular dynamics study on the buckling behavior of x-graphyne based single- and multi-walled nanotubes, S Ajori and SH Boroushak and R Hassani and R Ansari, COMPUTATIONAL MATERIALS SCIENCE, 191, 110333 (2021). (DOI: 10.1016/j.commatsci.2021.110333) (abstract)
On the desalination performance of multi-layer graphene membranes; A molecular dynamics study, MA Abdol and S Sadeghzadeh and M Jalaly and MM Khatibi, COMPUTATIONAL MATERIALS SCIENCE, 191, 110335 (2021). (DOI: 10.1016/j.commatsci.2021.110335) (abstract)
Molecular dynamics modeling of mechanical and tribological properties of additively manufactured AlCoCrFe high entropy alloy coating on aluminum substrate, XH Yang and J Zhang and S Sagar and T Dube and BG Kim and YG Jung and DD Koo and A Jones and J Zhang, MATERIALS CHEMISTRY AND PHYSICS, 263, 124341 (2021). (DOI: 10.1016/j.matchemphys.2021.124341) (abstract)
Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents, K Goloviznina and Z Gong and MFC Gomes and AAH Padua, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 1606-1617 (2021). (DOI: 10.1021/acs.jctc.0c01002) (abstract)
Modeling glassy SiC nanoribbon by rapidly cooling from the liquid: An affirmation of appropriate potentials, DTN Tranh and VV Hoang and TTT Hanh, PHYSICA B-CONDENSED MATTER, 608, 412746 (2021). (DOI: 10.1016/j.physb.2020.412746) (abstract)
Fracture behavior dependent on crack-tip shapes in nanoscale crack- defect monolayer boron nitride sheets, WT Su and CH Zhu and AP Hua and SC Li and JH Zhao, INTERNATIONAL JOURNAL OF SMART AND NANO MATERIALS, 12, 36-48 (2021). (DOI: 10.1080/19475411.2021.1885081) (abstract)
The role of entropy in wetting of polymer brushes, LIS Mensink and S de Beer and JH Snoeijer, SOFT MATTER, 17, 1368-1375 (2021). (DOI: 10.1039/d0sm00156b) (abstract)
A structural approach to vibrational properties ranging from crystals to disordered systems, X Tan and Y Guo and D Huang and L Zhang, SOFT MATTER, 17, 1330-1336 (2021). (DOI: 10.1039/d0sm01989e) (abstract)
Long-lived electrets and lack of ferroelectricity in methylammonium lead bromide CH3NH3PbBr3 ferroelastic single crystals, AG Lehmann and F Congiu and D Marongiu and A Mura and A Filippetti and A Mattoni and M Saba and G Pegna and V Sarritzu and F Quochi and G Bongiovanni, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23 (2021). (DOI: 10.1039/d0cp05918h) (abstract)
Mechanical creep instability of nanocrystalline methane hydrates, PQ Cao and JL Sheng and JY Wu and FL Ning, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3615-3626 (2021). (DOI: 10.1039/d0cp05896c) (abstract)
Towards realistic simulations of polymer networks: tuning vulcanisation and mechanical properties, A David and U Tartaglino and G Raos, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3496-3510 (2021). (DOI: 10.1039/d0cp05124a) (abstract)
Speed-dependent adaptive partitioning in QM/MM MD simulations of displacement damage in solid-state systems, ZH Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3417-3428 (2021). (DOI: 10.1039/d0cp05149g) (abstract)
Molecular insights into MXene destructing the cell membrane as a "nano thermal blade", DX Wu and RX Zhao and Y Chen and Y Wang and JB Li and YB Fan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3341-3350 (2021). (DOI: 10.1039/d0cp05928e) (abstract)
Character angle effects on dissociated dislocation core energy in aluminum, XW Zhou and ME Foster, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3290-3299 (2021). (DOI: 10.1039/d0cp05333c) (abstract)
An interaction potential for zinc selenide: A molecular dynamics study, SC Costa-Prado and JP Rino, JOURNAL OF APPLIED PHYSICS, 129, 055104 (2021). (DOI: 10.1063/5.0033224) (abstract)
Varying Diffusion Kinetics Along Random Grain Boundaries in a Model Austenitic Stainless Steel, D Farkas, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 52, 1117-1126 (2021). (DOI: 10.1007/s11661-021-06151-6) (abstract)
Contributions of Molecular Dynamics Simulations to Elastohydrodynamic Lubrication, JP Ewen and HA Spikes and D Dini, TRIBOLOGY LETTERS, 69, 24 (2021). (DOI: 10.1007/s11249-021-01399-w) (abstract)
Origin of different thermal cycling effects in Fe80P20 and Ni60Nb40 metallic glasses, Y Tang and HF Zhou and XD Wang and QP Cao and DX Zhang and JZ Jiang, MATERIALS TODAY PHYSICS, 17, 100349 (2021). (DOI: 10.1016/j.mtphys.2021.100349) (abstract)
Precise measurement of activation parameters for individual dislocation nucleation during in situ TEM tensile testing of single crystal nickel, XQ Li and AM Minor, SCRIPTA MATERIALIA, 197, 113764 (2021). (DOI: 10.1016/j.scriptamat.2021.113764) (abstract)
Complex temperature dependence of coherent and incoherent lattice thermal transport in superlattices, P Chakraborty and IA Chiu and TF Ma and Y Wang, NANOTECHNOLOGY, 32, 065401 (2021). (DOI: 10.1088/1361-6528/abc2ef) (abstract)
The effect of loading strain rates on deformation behavior of Cu/Fe composite, ZJ Lin and WW Pang and K Xin and XT Feng and FX Yin, PHYSICS LETTERS A, 388, 127070 (2021). (DOI: 10.1016/j.physleta.2020.127070) (abstract)
Exploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse- grained molecular simulations coupled with metadynamics, XD Yang and W Chen and Y Ren and LY Chu, MOLECULAR SIMULATION, 47, 480-489 (2021). (DOI: 10.1080/08927022.2021.1881086) (abstract)
Size Effects of Brittle Particles in Aerosol Deposition-Molecular Dynamics Simulation, B Daneshian and F Gaertner and H Assadi and D Hoeche and W Weber and T Klassen, JOURNAL OF THERMAL SPRAY TECHNOLOGY, 30, 503-522 (2021). (DOI: 10.1007/s11666-020-01149-9) (abstract)
Clarifying the definition of 'transonic' screw dislocations, DN Blaschke and J Chen and S Fensin and BA Szajewski, PHILOSOPHICAL MAGAZINE, 101, 997-1018 (2021). (DOI: 10.1080/14786435.2021.1876269) (abstract)
Interactions between twin boundary and point defects in magnesium at low temperature, J Tang and XB Tian and WT Jiang and QY Wang and DA Wei and X Zhang and HD Fan, JOURNAL OF MATERIALS RESEARCH, 36, 2639-2650 (2021). (DOI: 10.1557/s43578-021-00120-w) (abstract)
Molecular dynamics study on the origin of fuzz structure on tungsten surface, JL Wang and DP Liu and ZC Guo and BL He and WQ Dang, JOURNAL OF NUCLEAR MATERIALS, 547, 152835 (2021). (DOI: 10.1016/j.jnucmat.2021.152835) (abstract)
The MolSSI Driver Interface Project: A framework for standardized, on- the-fly interoperability between computational molecular sciences codes, TA Barnes and E Marin-Rimoldi and S Ellis and TD Crawford, COMPUTER PHYSICS COMMUNICATIONS, 261, 107688 (2021). (DOI: 10.1016/j.cpc.2020.107688) (abstract)
Polymer interfaces with carbon nanostructures: First principles density functional theory and molecular dynamics study of polyetheretherketone adsorption on graphene and nanotubes, G Toraman and E Sert and H Gulasik and D Toffoli and H Ustunel and E Gurses, COMPUTATIONAL MATERIALS SCIENCE, 191, 110320 (2021). (DOI: 10.1016/j.commatsci.2021.110320) (abstract)
The effect of dimensional parameters of multi-asperity surfaces on friction at the nanoscale, RR Santhapuram and C Phelan and M Zou and AK Nair, COMPUTATIONAL MATERIALS SCIENCE, 191, 110276 (2021). (DOI: 10.1016/j.commatsci.2021.110276) (abstract)
Patterned nickel interlayers for enhanced silver wetting, spreading and adhesion on ceramic substrates, GZ Hu and Q Zhou and A Bhatlawande and J Park and R Termuhlen and YX Ma and TR Bieler and HC Yu and Y Qi and T Hogan and JD Nicholas, SCRIPTA MATERIALIA, 196, 113767 (2021). (DOI: 10.1016/j.scriptamat.2021.113767) (abstract)
Scale-Dependent Friction-Coverage Relations and Nonlocal Dissipation in Surfactant Monolayers, HY Gao and JP Ewen and R Hartkamp and MH Muser and D Dini, LANGMUIR, 37, 2406-2418 (2021). (DOI: 10.1021/acs.langmuir.0c03403) (abstract)
Large-Scale Screening of Interface Parameters in the WC/W System Using Classical Force Field and First-Principles Calculations, E Edin and A Blomqvist and W Luo and R Ahuja, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 3631-3639 (2021). (DOI: 10.1021/acs.jpcc.0c11485) (abstract)
Molecular Dynamics Study of the Aggregation Behavior of Polycyclic Aromatic Hydrocarbon Molecules in n-Heptane-Toluene Mixtures: Assessing the Heteroatom Content Effect, L Ramirez and I Moncayo-Riascos and FB Cortes and CA Franco and R Ribadeneira, ENERGY & FUELS, 35, 3119-3129 (2021). (DOI: 10.1021/acs.energyfuels.0c04153) (abstract)
Computational design of shape memory polymer nanocomposites, YR Sliozberg and M Kroger and TC Henry and S Datta and BD Lawrence and AJ Hall and A Chattopadhyay, POLYMER, 217, 123476 (2021). (DOI: 10.1016/j.polymer.2021.123476) (abstract)
Effects of amphoteric oxide (Al2O3 and B2O3) on the structure and properties of SiO2-CaO melts by molecular dynamics simulation, ZS Bi and KJ Li and CH Jiang and JL Zhang and SF Ma, JOURNAL OF NON- CRYSTALLINE SOLIDS, 559, 120687 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120687) (abstract)
Buckling of thermalized elastic sheets, A Morshedifard and M Ruiz- Garcia and MJA Qomi and A Kosmrlj, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 149, 104296 (2021). (DOI: 10.1016/j.jmps.2021.104296) (abstract)
Identifying key parameters for predicting materials with low defect generation efficiency by machine learning, DY Ni and W Wu and YG Guo and S Gong and Q Wang, COMPUTATIONAL MATERIALS SCIENCE, 191, 110306 (2021). (DOI: 10.1016/j.commatsci.2021.110306) (abstract)
Longitudinal crossover and the dynamics of uniform electron ellipsoids focused by a linear chirp, X Xiang and PM Duxbury and B Zerbe, PHYSICAL REVIEW E, 103, 023202 (2021). (DOI: 10.1103/PhysRevE.103.023202) (abstract)
A modified many-body dissipative particle dynamics model for mesoscopic fluid simulation: methodology, calibration, and application for hydrocarbon and water, Q Rao and YD Xia and JY Li and J McConnell and J Sutherland and Z Li, MOLECULAR SIMULATION, 47, 363-375 (2021). (DOI: 10.1080/08927022.2021.1876233) (abstract)
Constant twist rate response of symmetric and asymmetric sigma 5 aluminium tilt grain boundaries: molecular dynamics study of deformation processes, BSK Gargeya and PN Babu and S Pal, JOURNAL OF MATERIALS SCIENCE, 56, 8544-8562 (2021). (DOI: 10.1007/s10853-021-05826-0) (abstract)
Hierarchical fivefold symmetry in CuZr metallic glasses, MH Sun and CY Han and WY Yang and YK Lan, JOURNAL OF NON-CRYSTALLINE SOLIDS, 555, 120548 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120548) (abstract)
Deformation anisotropy of nano-scratching on C-plane of sapphire: A molecular dynamics study and experiment, JM Lin and F Jiang and QL Wen and YQ Wu and J Lu and ZG Tian and NC Wang, APPLIED SURFACE SCIENCE, 546, 149091 (2021). (DOI: 10.1016/j.apsusc.2021.149091) (abstract)
Structural and chemical disorder enhance point defect diffusion and atomic transport in Ni3Al-based gamma ' phase, SJ Zhao and Y Osetsky, ACTA MATERIALIA, 207, 116704 (2021). (DOI: 10.1016/j.actamat.2021.116704) (abstract)
Abnormal dynamic behavior and structural origin of Cu-Ag eutectic melt, BQ Wu and LT Kong and JF Li, ACTA MATERIALIA, 207, 116705 (2021). (DOI: 10.1016/j.actamat.2021.116705) (abstract)
Hydrogen Bonding and Its Effect on the Orientational Dynamics of Water Molecules inside Polyelectrolyte Brush-Induced Soft and Active Nanoconfinement, HS Sachar and BS Chava and TH Pial and S Das, MACROMOLECULES, 54, 2011-2021 (2021). (DOI: 10.1021/acs.macromol.0c02813) (abstract)
Interplay of Structure and Dynamics in Lithium/Ionic Liquid Electrolytes: Experiment and Molecular Simulation, P Judeinstein and M Zeghal and D Constantin and C Iojoiu and B Coasne, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1618-1631 (2021). (DOI: 10.1021/acs.jpcb.0c09597) (abstract)
Atomistic understanding of creep and relaxation mechanisms of Cu64Zr36 metallic glass at different temperatures and stress levels, WP Wu and D Sopu and X Yuan and O Adjaoud and KK Song and J Eckert, JOURNAL OF NON- CRYSTALLINE SOLIDS, 559, 120676 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120676) (abstract)
Large-scale generation and characterization of amorphous boron nitride and its mechanical properties in atomistic simulations, Y Liu and YC Pan and DQ Yin and SF Song and LY Lin and XL Qi and MX Zhang and JY Yao, JOURNAL OF NON-CRYSTALLINE SOLIDS, 558, 120664 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120664) (abstract)
Modeling short-chain branched polyethylenes in dilute solution under variable solvent quality conditions: Basic configurational properties, WG Zhang and F Vargas-Lara and SV Orski and KL Beers and JF Douglas, POLYMER, 217, 123429 (2021). (DOI: 10.1016/j.polymer.2021.123429) (abstract)
Interfacial modeling of flattened CNT composites with cyanate ester and PEEK polymers, WA Pisani and MS Radue and SU Patil and GM Odegard, COMPOSITES PART B-ENGINEERING, 211, 108672 (2021). (DOI: 10.1016/j.compositesb.2021.108672) (abstract)
From elastic excitations to macroscopic plasticity in metallic glasses, D Sopu and X Yuan and F Moitzi and F Spieckermann and X Bian and J Eckert, APPLIED MATERIALS TODAY, 22, 100958 (2021). (DOI: 10.1016/j.apmt.2021.100958) (abstract)
Fundamental effects of copper on dislocation loops and mechanical property of tungsten under irradiation, W Wei and CY Wu and JL Fan and HR Gong, JOURNAL OF NUCLEAR MATERIALS, 548, 152838 (2021). (DOI: 10.1016/j.jnucmat.2021.152838) (abstract)
Molecular Simulations on Tuning the Interlayer Spacing of Graphene Nanoslits for C4H6/C4H10 Separation, YX Xu and ZF Hu and ZB Liu and HJ Zhu and YS Yan and JB Xu and C Yang, ACS APPLIED NANO MATERIALS, 4, 1994-2001 (2021). (DOI: 10.1021/acsanm.0c03336) (abstract)
Hydrogen assisted crack initiation in metals under monotonic loading: A new experimental approach, A Arora and R Kumar and H Singh and DK Mahajan, THEORETICAL AND APPLIED FRACTURE MECHANICS, 112, 102917 (2021). (DOI: 10.1016/j.tafmec.2021.102917) (abstract)
Tensile mechanical performance of Al/Ni dissimilar metals bonded by self-propagating exothermic reaction based on molecular dynamics simulation, JC Li and Y Wang and XT Huang and C Zhang and JQ Ren and XF Lu and FL Tang and HT Xue, MATERIALS TODAY COMMUNICATIONS, 26, 102079 (2021). (DOI: 10.1016/j.mtcomm.2021.102079) (abstract)
Machine learning for condensed matter physics, E Bedolla and LC Padierna and R Castaneda-Priego, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 053001 (2021). (DOI: 10.1088/1361-648X/abb895) (abstract)
Amine/epoxy stoichiometric ratio dependence of crosslinked structure and ductility in amine-cured epoxy thermosetting resins, N Odagiri and K Shirasu and Y Kawagoe and G Kikugawa and Y Oya and N Kishimoto and FS Ohuchi and T Okabe, JOURNAL OF APPLIED POLYMER SCIENCE, 138, e50542 (2021). (DOI: 10.1002/app.50542) (abstract)
Open-source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework, PT Cummings and C McCabe and CR Iacovella and A Ledeczi and E Jankowski and A Jayaraman and JC Palmer and EJ Maginn and SC Glotzer and JA Anderson and JI Siepmann and J Potoff and RA Matsumoto and JB Gilmer and RS DeFever and R Singh and B Crawford, AICHE JOURNAL, 67, e17206 (2021). (DOI: 10.1002/aic.17206) (abstract)
Bimodal Polymer End-Linked Nanoparticle Network Design Strategy to Manipulate the Structure-Mechanics Relation, RS Chen and ZY Zhang and HX Wan and J Liu and LQ Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1680-1691 (2021). (DOI: 10.1021/acs.jpcb.0c09455) (abstract)
Abnormal Dielectric Constant of Nanoconfined Water between Graphene Layers in the Presence of Salt, H Jalali and E Lotfi and B Radha and M Neek-Amal, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1604-1610 (2021). (DOI: 10.1021/acs.jpcb.0c09156) (abstract)
Topological origin of phase separation in hydrated gels, C Zhao and W Zhou and Q Zhou and Z Wang and G Sant and LJ Guo and M Bauchy, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 590, 199-209 (2021). (DOI: 10.1016/j.jcis.2021.01.068) (abstract)
Atomistic Mechanism Underlying Nucleation in Al-Cu Alloys with Different Compositions and Cooling Rates, Q Zhang and JJ Li and S Tang and ZJ Wang and JC Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 3480-3494 (2021). (DOI: 10.1021/acs.jpcc.0c07483) (abstract)
Effect of incidence and size of graphite particle on the formation of graphene on Ni surfaces, AV Pham and TH Fang and V Nguyen and TH Chen, VACUUM, 187, 110092 (2021). (DOI: 10.1016/j.vacuum.2021.110092) (abstract)
Ion irradiation induced surface composition modulation in equiatomic binary alloys, BH Kim and SP Kim and J Kang and YC Chung and KS Kim and KR Lee, APPLIED SURFACE SCIENCE, 540, 148103 (2021). (DOI: 10.1016/j.apsusc.2020.148103) (abstract)
Atomistic insight into dehydrogenation and oxidation of aluminum hydride nanoparticles (AHNPs) in reaction with gaseous oxides at high temperature, L Song and SY Xu and FQ Zhao and XH Ju, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 8091-8103 (2021). (DOI: 10.1016/j.ijhydene.2020.12.002) (abstract)
Nano-pumping of fullerene and water molecules via a carbon nanotube in vacuum and aqueous environments, M Shahryari and A Nazari-Golshan and SS Nourazar, EUROPEAN PHYSICAL JOURNAL PLUS, 136, 163 (2021). (DOI: 10.1140/epjp/s13360-021-01137-0) (abstract)
Chain-End Modification: A Starting Point for Controlling Polymer Crystal Nucleation, KW Hall and S Percec and W Shinoda and ML Klein, MACROMOLECULES, 54, 1599-1610 (2021). (DOI: 10.1021/acs.macromol.0c02398) (abstract)
Enhanced mechanical properties of double-walled carbon nanotubes reinforced silica aerogels: An all-atom simulation study, SP Patil, SCRIPTA MATERIALIA, 196, 113757 (2021). (DOI: 10.1016/j.scriptamat.2021.113757) (abstract)
Interfacial bonding of CuZr metallic glass via oxide: A molecular dynamics study, M Zhang and HJ Cai and JC Zhang and QM Li and Y Wang and T Huang and JC Liu and XY Wang, CORROSION SCIENCE, 182, 109275 (2021). (DOI: 10.1016/j.corsci.2021.109275) (abstract)
The burnup raising feasibility by studying the effects of Th and U contents on the thermophysical and mechanical properties of Th1-xUxO2 solid solutions, A Rezaie and I Peivaste and G Alahyarizadeh and A Minuchehr and M Aghaie, PROGRESS IN NUCLEAR ENERGY, 134, 103644 (2021). (DOI: 10.1016/j.pnucene.2021.103644) (abstract)
Dissipation and adhesion in collisions between amorphous FeO nanoparticles, BD Doan and AR Dove and PK Schelling, JOURNAL OF AEROSOL SCIENCE, 155, 105742 (2021). (DOI: 10.1016/j.jaerosci.2020.105742) (abstract)
Associating GB characteristics with its sink efficiency in absorbing Frank loops in Cu, J Chen and K Dang and HT Vo and P Hosemann and SJ Fensin, SCRIPTA MATERIALIA, 192, 61-66 (2021). (DOI: 10.1016/j.scriptamat.2020.10.006) (abstract)
Simplified force field for molecular dynamics simulations of amorphous SiO2 for solar applications, A Anagnostopoulos and A Alexiadis and YL Ding, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 160, 106647 (2021). (DOI: 10.1016/j.ijthermalsci.2020.106647) (abstract)
Tribological properties of V2O5 studied via reactive molecular dynamics simulations, I Ponomarev and T Polcar and P Nicolini, TRIBOLOGY INTERNATIONAL, 154, 106750 (2021). (DOI: 10.1016/j.triboint.2020.106750) (abstract)
Evaluation of thermal conductivity of organic phase-change materials from equilibrium and non-equilibrium computer simulations: Paraffin as a test case, VM Nazarychev and AD Glova and IV Volgin and SV Larin and AV Lyulin and SV Lyulin and AA Gurtovenko, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 165, 120639 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2020.120639) (abstract)
Thermal Transport in Graphene Nanomesh: Unraveling the Role of Brillouin Zone Folding, Phonon Localization and Phonon Confinement, L Cui and GS Wei and Z Li and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 165, 120685 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2020.120685) (abstract)
Simulation study of helium bubble coalescence in tungsten at various temperatures relevant to fusion conditions, J Zhan and T Okita and MY Ye and D Kato and K Suzuki, COMPUTATIONAL MATERIALS SCIENCE, 187, 110076 (2021). (DOI: 10.1016/j.commatsci.2020.110076) (abstract)
Interaction potential function for the deformation analysis of potassium dihydrogen phosphate using molecular dynamics simulation, SY Yang and LC Zhang and HT Xie and WD Liu, COMPUTATIONAL MATERIALS SCIENCE, 187, 110122 (2021). (DOI: 10.1016/j.commatsci.2020.110122) (abstract)
Investigation on the stability and antifouling properties of polyvinylidene fluoride (PVDF)-zwitterion mixed matrix membranes (MMMs) using molecular dynamics simulation (MDS), VT Bui and A Abdelrasoul and DW McMartin, COMPUTATIONAL MATERIALS SCIENCE, 187, 110079 (2021). (DOI: 10.1016/j.commatsci.2020.110079) (abstract)
Molecular dynamics simulations of spontaneous and seeded nucleation and theoretical calculations for zinc selenide, L Separdar and JP Rino and ED Zanotto, COMPUTATIONAL MATERIALS SCIENCE, 187, 110124 (2021). (DOI: 10.1016/j.commatsci.2020.110124) (abstract)
Segregation and embrittlement of gold grain boundaries, D Scheiber, COMPUTATIONAL MATERIALS SCIENCE, 187, 110110 (2021). (DOI: 10.1016/j.commatsci.2020.110110) (abstract)
A DFT accurate machine learning description of molten ZnCl2 and its mixtures: 2. Potential development and properties prediction of ZnCl2-NaCl-KCl ternary salt for CSP, GCQ Pan and J Ding and YF Du and DO Lee and YT Lu, COMPUTATIONAL MATERIALS SCIENCE, 187, 110055 (2021). (DOI: 10.1016/j.commatsci.2020.110055) (abstract)
Atomistic investigation on initiation of stress corrosion cracking of polycrystalline Ni60Cr30Fe10 alloys under high-temperature water by reactive molecular dynamics simulation, XL Liu and SY Kim and SH Lee and B Lee, COMPUTATIONAL MATERIALS SCIENCE, 187, 110087 (2021). (DOI: 10.1016/j.commatsci.2020.110087) (abstract)
Atomistic simulations on orientation dependent martensitic transformation during nanoindentation of NiTi shape-memory alloys, WS Ko and JB Jeon, COMPUTATIONAL MATERIALS SCIENCE, 187, 110127 (2021). (DOI: 10.1016/j.commatsci.2020.110127) (abstract)
Graphene-based nanoscale version of da Vinci's reciprocal structures, AF Fonseca and DS Galvao, COMPUTATIONAL MATERIALS SCIENCE, 187, 110105 (2021). (DOI: 10.1016/j.commatsci.2020.110105) (abstract)
An atomistic investigation on the wear of diamond during atomic force microscope tip-based nanomachining of gallium arsenide, PF Fan and S Goel and XC Luo and YD Yan and YQ Geng and YZ Wang, COMPUTATIONAL MATERIALS SCIENCE, 187, 110115 (2021). (DOI: 10.1016/j.commatsci.2020.110115) (abstract)
Effects of cell defects on the mechanical and thermal properties of carbon honeycombs, Y Du and JL Zhou and PH Ying and J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 187, 110125 (2021). (DOI: 10.1016/j.commatsci.2020.110125) (abstract)
Surface segregation in multicomponent high entropy alloys: Atomistic simulations versus a multilayer analytical model, D Chatain and P Wynblatt, COMPUTATIONAL MATERIALS SCIENCE, 187, 110101 (2021). (DOI: 10.1016/j.commatsci.2020.110101) (abstract)
Twisted bilayer graphene/h-BN under impact of a nano-projectile, X Yang and B Zhang, APPLIED SURFACE SCIENCE, 538, 148030 (2021). (DOI: 10.1016/j.apsusc.2020.148030) (abstract)
Dislocation-graphene interactions in Cu/graphene composites and the effect of boundary conditions: a molecular dynamics study, F Shuang and KE Aifantis, CARBON, 172, 50-70 (2021). (DOI: 10.1016/j.carbon.2020.09.043) (abstract)
Influences of cooling rate on formation of amorphous germanene, NH Giang and VV Hoang, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 126, 114492 (2021). (DOI: 10.1016/j.physe.2020.114492) (abstract)
Underlying Mechanisms of the Electrolyte Structure and Dynamics on the Doped-Anode of Magnesium Batteries Based on the Molecular Dynamics Simulations, Y Liu and HH Yan and XY Cui, JOURNAL OF ELECTROCHEMICAL ENERGY CONVERSION AND STORAGE, 18, 011015 (2021). (DOI: 10.1115/1.4047224) (abstract)
A fully automated approach to calculate the melting temperature of elemental crystals, LF Zhu and J Janssen and S Ishibashi and F Kormann and B Grabowski and J Neugebauer, COMPUTATIONAL MATERIALS SCIENCE, 187, 110065 (2021). (DOI: 10.1016/j.commatsci.2020.110065) (abstract)
Temperature-dependent brittle-ductile transition of alpha-graphyne nanotubes under uniaxial tension, C Zhang and BL Yang and C Wang and JX Liu and WJ Feng and XQ Fang and SH Chen, COMPUTATIONAL MATERIALS SCIENCE, 187, 110083 (2021). (DOI: 10.1016/j.commatsci.2020.110083) (abstract)
Atomistic investigation of functionalized polyethylene-alumina interfacial strength and tensile behaviour, PAT Olsson and E Bergvall, COMPUTATIONAL MATERIALS SCIENCE, 187, 110075 (2021). (DOI: 10.1016/j.commatsci.2020.110075) (abstract)
Studies on the improved electro-chemical performance and the sodium ion migration mechanism of Na0.44MnO2-CNT electrodes for aqueous sodium batteries, FP Gu and TJ Sun and XL Yao and M Shui and J Shu, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 149, 109771 (2021). (DOI: 10.1016/j.jpcs.2020.109771) (abstract)
Promising two-dimensional nanocomposite for the anode of the lithium- ion batteries. Computer simulation, AY Galashev and OR Rakhmanova, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 126, 114446 (2021). (DOI: 10.1016/j.physe.2020.114446) (abstract)
Sintering resistance of La2Ce2O7, La2Zr2O7, and yttria stabilized zirconia ceramics, H Yi and JW Che and ZH Xu and GY Liang and XY Liu, CERAMICS INTERNATIONAL, 47, 4197-4205 (2021). (DOI: 10.1016/j.ceramint.2020.09.298) (abstract)
Study on deformation behaviors of nanopillar textured AlN in nanoindentation using molecular dynamics, PZ Zhu and BZ Li, CERAMICS INTERNATIONAL, 47, 4166-4177 (2021). (DOI: 10.1016/j.ceramint.2020.09.294) (abstract)
Effects of paraffin, fatty acid and long alkyl chain phenol on the solidification of n-hexadecane under harsh subcooling condition: A molecular dynamics simulation study, GCQ da Silva and FG Oliveira and WF de Souza and MCK de Oliveira and PM Esteves and BAC Horta, FUEL, 285, 119029 (2021). (DOI: 10.1016/j.fuel.2020.119029) (abstract)
Short- and medium-range orders in Al90Tb10 glass and their relation to the structures of competing crystalline phases, L Tang and ZJ Yang and TQ Wen and KM Ho and MJ Kramer and CZ Wang, ACTA MATERIALIA, 204, 116513 (2021). (DOI: 10.1016/j.actamat.2020.116513) (abstract)
Ultra-high strength and plasticity mediated by partial dislocations and defect networks: Part II: Layer thickness effect, RZ Su and D Neffati and Q Li and SC Xue and CC Fan and J Cho and YF Zhang and J Li and HY Wang and Y Kulkarni and XH Zhang, ACTA MATERIALIA, 204, 116494 (2021). (DOI: 10.1016/j.actamat.2020.116494) (abstract)
The effects of the van der Waals potential energy on the Young's modulus of a polymer: comparison between molecular dynamics simulation and experiment, IH Sahputra and A Echtermeyer, JOURNAL OF POLYMER RESEARCH, 28, 47 (2021). (DOI: 10.1007/s10965-021-02413-4) (abstract)
Angle-resolved STEM using an iris aperture: Scattering contributions and sources of error for the quantitative analysis in Si, T Grieb and FF Krause and K Muller-Caspary and S Firoozabadi and C Mahr and M Schowalter and A Beyer and O Oppermann and K Volz and A Rosenauer, ULTRAMICROSCOPY, 221, 113175 (2021). (DOI: 10.1016/j.ultramic.2020.113175) (abstract)
86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy, DH Lu and H Wang and MH Chen and L Lin and R Car and WN E and WL Jia and LF Zhang, COMPUTER PHYSICS COMMUNICATIONS, 259, 107624 (2021). (DOI: 10.1016/j.cpc.2020.107624) (abstract)
Valency and Binding Affinity Variations Can Regulate the Multilayered Organization of Protein Condensates with Many Components, I Sanchez- Burgos and JR Espinosa and JA Joseph and R Collepardo-Guevara, BIOMOLECULES, 11, 278 (2021). (DOI: 10.3390/biom11020278) (abstract)
An extended Mori-Tanaka micromechanics model for wavy CNT nanocomposites with interface damage, FY Zhu and C Park and GJ Yun, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 28, 295-307 (2021). (DOI: 10.1080/15376494.2018.1562135) (abstract)
Molecular dynamics simulation of ionic liquid electrospray: Revealing the effects of interaction potential models, JR Zhang and GB Cai and XH Liu and BJ He and WZ Wang, ACTA ASTRONAUTICA, 179, 581-593 (2021). (DOI: 10.1016/j.actaastro.2020.11.018) (abstract)
An error-controlled adaptive time-stepping method for particle advancement in coupled CFD-DEM simulations, H Sitaraman and D Vaidhynathan and R Grout and T Hauser and CM Hrenya and J Musser, POWDER TECHNOLOGY, 379, 203-216 (2021). (DOI: 10.1016/j.powtec.2020.10.051) (abstract)
Evolution of pressurized xenon bubble and response of uranium dioxide matrix: A molecular dynamics study, L Yang and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 544, 152730 (2021). (DOI: 10.1016/j.jnucmat.2020.152730) (abstract)
Segregation and coalescence behavior of helium bubbles in tungsten, JL Wang and DP Liu and WQ Dang and ZC Guo and W Song, JOURNAL OF NUCLEAR MATERIALS, 544, 152732 (2021). (DOI: 10.1016/j.jnucmat.2020.152732) (abstract)
Effects of pressure and velocity on the interface friction behavior of diamond utilizing ReaxFF simulations, S Yuan and XG Guo and Q Mao and J Guo and ACT van Duin and ZJ Jin and RK Kang and DM Guo, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 191, 106096 (2021). (DOI: 10.1016/j.ijmecsci.2020.106096) (abstract)
Reversibility of the structural transition in single crystal iron driven by uniaxial and triaxial strains: Atomistic study, XX Guo and JL Shao and G Lu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 191, 106064 (2021). (DOI: 10.1016/j.ijmecsci.2020.106064) (abstract)
Cs retention and diffusion in C-S-H at different Ca/Si ratio, E Duque- Redondo and K Yamada and H Manzano, CEMENT AND CONCRETE RESEARCH, 140, 106294 (2021). (DOI: 10.1016/j.cemconres.2020.106294) (abstract)
Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations, J Claverie and S Kamali-Bernard and JMM Cordeiro and F Bernard, CEMENT AND CONCRETE RESEARCH, 140, 106269 (2021). (DOI: 10.1016/j.cemconres.2020.106269) (abstract)
Bubble nucleation on grooved surfaces with hybrid wettability: Molecular dynamics study under a transient temperature boundary condition, H Zhao and LP Zhou and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 166, 120752 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2020.120752) (abstract)
Molecular dynamics study of confined water in the periclase-brucite system under conditions of reaction-induced fracturing, MG Guren and HA Sveinsson and A Hafreager and B Jamtveit and A Malthe-Sorenssen and F Renard, GEOCHIMICA ET COSMOCHIMICA ACTA, 294, 13-27 (2021). (DOI: 10.1016/j.gca.2020.11.016) (abstract)
Deep learning-based initial guess for minimum energy path calculations, H Park and S Lee and J Kim, KOREAN JOURNAL OF CHEMICAL ENGINEERING, 38, 406-410 (2021). (DOI: 10.1007/s11814-020-0704-1) (abstract)
Thermal and Transport Properties of Molten Chloride Salts with Polarization Effect on Microstructure, JF Lu and SF Yang and GCQ Pan and J Ding and SL Liu and WL Wang, ENERGIES, 14, 746 (2021). (DOI: 10.3390/en14030746) (abstract)
Understanding defect production in an hcp Zr crystal upon irradiation: An energy landscape perspective, JT Tian, CHINESE PHYSICS B, 30, 026102 (2021). (DOI: 10.1088/1674-1056/abbbe0) (abstract)
Thermal Conductivities of Crosslinked Polyisoprene and Polybutadiene from Molecular Dynamics Simulations, A Vasilev and T Lorenz and C Breitkopf, POLYMERS, 13, 315 (2021). (DOI: 10.3390/polym13030315) (abstract)
Transferability of Molecular Potentials for 2D Molybdenum Disulphide, M Mazdziarz, MATERIALS, 14, 519 (2021). (DOI: 10.3390/ma14030519) (abstract)
Effect of DC electric field on coalescence and breakup behaviors of binary emulsion nanodroplets, QC Chen and K Lu and YJ Zhang and D Qin and HM Xu and C Yang and N He, JOURNAL OF MOLECULAR LIQUIDS, 323, 114939 (2021). (DOI: 10.1016/j.molliq.2020.114939) (abstract)
A DNA Sequence Based Polymer Model for Chromatin Folding, R Zhou and YQ Gao, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 1328 (2021). (DOI: 10.3390/ijms22031328) (abstract)
Nanofracture of stretched hexagonal boron nitride strip with an edge crack, F Pan and H Tian and B Zhang, ENGINEERING FRACTURE MECHANICS, 242, 107485 (2021). (DOI: 10.1016/j.engfracmech.2020.107485) (abstract)
Theoretical Estimate of the Glass Transition Line of Yukawa One- Component Plasmas, FL Castello and P Tolias, MOLECULES, 26, 669 (2021). (DOI: 10.3390/molecules26030669) (abstract)
Ultrahigh transverse rupture strength in tungsten-based nanocomposites with minimal lattice misfit and dual microstructure, D Chakravarty and N Laxman and R Jayasree and RB Mane and S Mathiazhagan and PVV Srinivas and R Das and M Nagini and M Eizadjou and L Venkatesh and N Ravi and DR Mahapatra and R Vijay and SP Ringer and CS Tiwary, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 95, 105454 (2021). (DOI: 10.1016/j.ijrmhm.2020.105454) (abstract)
Controlled generation of luminescent centers in hexagonal boron nitride by irradiation engineering, M Fischer and JM Caridad and A Sajid and S Ghaderzadeh and M Ghorbani-Asl and L Gammelgaard and P Boggild and KS Thygesen and AV Krasheninnikov and S Xiao and M Wubs and N Stenger, SCIENCE ADVANCES, 7, eabe7138 (2021). (DOI: 10.1126/sciadv.abe7138) (abstract)
Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal-organic framework MIL-53(Al) for water- adsorption applications using molecular simulations, A Lamaire and J Wieme and AEJ Hoffman and V Van Speybroeck, FARADAY DISCUSSIONS, 225, 301-323 (2021). (DOI: 10.1039/d0fd00025f) (abstract)
Cooperative and synchronized rotation in motorized porous frameworks: impact on local and global transport properties of confined fluids, JD Evans and S Krause and B Feringa, FARADAY DISCUSSIONS, 225, 286-300 (2021). (DOI: 10.1039/d0fd00016g) (abstract)
OpenAWSEM with Open3SPN2: A fast, flexible, and accessible framework for large-scale coarse-grained biomolecular simulations, W Lu and C Bueno and NP Schafer and J Moller and SK Jin and X Chen and MC Chen and XY Gu and A Davtyan and JJ de Pablo and PG Wolynes, PLOS COMPUTATIONAL BIOLOGY, 17, e1008308 (2021). (DOI: 10.1371/journal.pcbi.1008308) (abstract)
Atomistic modeling of anisotropic mechanical properties of lanthanum zirconate nanocystal, XY Guo and HY Park and YG Jung and J Zhang, MATERIALS CHEMISTRY AND PHYSICS, 259, 124024 (2021). (DOI: 10.1016/j.matchemphys.2020.124024) (abstract)
Role of Surface Effects in the Vibrational Density of States and the Vibrational Entropy in Spin Crossover Nanomaterials: A Molecular Dynamics Investigation, A Fahs and W Nicolazzi and G Molnar and A Bousseksou, MAGNETOCHEMISTRY, 7, 27 (2021). (DOI: 10.3390/magnetochemistry7020027) (abstract)
The Influence of Spectator Cations on Solvent Reorganization Energy Is a Short-Range Effect, KH Myint and WD Ding and AP Willard, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1429-1438 (2021). (DOI: 10.1021/acs.jpcb.0c09895) (abstract)
Thermal Conductivity of B-DNA, V Mahalingam and D Harursampath, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1363-1368 (2021). (DOI: 10.1021/acs.jpcb.0c09288) (abstract)
Porous Characteristics of Three-Dimensional Disordered Graphene Networks, YC Wang and YB Zhu and HA Wu, CRYSTALS, 11, 127 (2021). (DOI: 10.3390/cryst11020127) (abstract)
Variation in Properties of Pre-Nucleation Calcium Carbonate Clusters Induced by Aggregation: A Molecular Dynamics Study, BB Wang and Y Xiao and ZM Xu, CRYSTALS, 11, 102 (2021). (DOI: 10.3390/cryst11020102) (abstract)
Computational Simulations of Nanoconfined Argon Film through Adsorption-Desorption in a Uniform Slit Pore, RG Xu and Q Rao and Y Xiang and MT Bian and YS Leng, COATINGS, 11, 177 (2021). (DOI: 10.3390/coatings11020177) (abstract)
Surface Functionalization Utilizing Mesoporous Silica Nanoparticles for Enhanced Evanescent-Field Mid-Infrared Waveguide Gas Sensing, D Al Husseini and Y Karanth and JC Zhou and D Willhelm and XF Qian and R Gutierrez-Osuna and GL Cote and PT Lin and SA Sukhishvili, COATINGS, 11, 118 (2021). (DOI: 10.3390/coatings11020118) (abstract)
Torsional Characteristics of Carbon Nanotubes: Micropolar Elasticity Models and Molecular Dynamics Simulation, R Izadi and M Tuna and P Trovalusci and E Ghavanloo, NANOMATERIALS, 11, 453 (2021). (DOI: 10.3390/nano11020453) (abstract)
Illustrated formalisms for total scattering data: a guide for new practitioners, PF Peterson and D Olds and MT McDonnell and K Page, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 54, 317-332 (2021). (DOI: 10.1107/S1600576720015630) (abstract)
Increase in Axial Compressibility in a Spinning Van der Waals Gas, Y Liu and H Liu and ZG Fu and WM Zhou, ENTROPY, 23, 137 (2021). (DOI: 10.3390/e23020137) (abstract)
Controlled friction on graphene via substrate deformation induced atomic pinning effect, SL Chen and B Shen and ZW Huang and Z Ji and Q Lin and ZN Zhang, COMPUTATIONAL MATERIALS SCIENCE, 190, 110315 (2021). (DOI: 10.1016/j.commatsci.2021.110315) (abstract)
Effect of the Hybrid Hydrophobic-Hydrophilic Nanostructured Surface on Explosive Boiling, MJ Liao and LQ Duan, COATINGS, 11, 212 (2021). (DOI: 10.3390/coatings11020212) (abstract)
Atomistic insights into friction and wear mechanisms of graphene oxide, J Zhang and X Gao and Q Xu and TB Ma and YZ Hu and JB Luo, APPLIED SURFACE SCIENCE, 546, 149130 (2021). (DOI: 10.1016/j.apsusc.2021.149130) (abstract)
Mechanistic study of oil adsorption onto PVP-coated magnetic nanoparticles: an integrated experimental and molecular dynamics study to inform remediation, LK Boateng and S Mirshahghassemi and HB Wu and JRV Flora and VH Grassian and JR Lead, ENVIRONMENTAL SCIENCE-NANO, 8, 485-492 (2021). (DOI: 10.1039/d0en00907e) (abstract)
Nanoconfined deep eutectic solvent in laminated MXene for efficient CO2 separation, HQ Lin and K Gong and P Hykys and DK Chen and W Ying and Z Sofer and YG Yan and Z Li and XS Peng, CHEMICAL ENGINEERING JOURNAL, 405, 126961 (2021). (DOI: 10.1016/j.cej.2020.126961) (abstract)
The Plastic Deformation Mechanisms of hcp Single Crystals with Different Orientations: Molecular Dynamics Simulations, ZC Ma and XZ Tang and Y Mao and YF Guo, MATERIALS, 14, 733 (2021). (DOI: 10.3390/ma14040733) (abstract)
Effect of interfacial bonding on dislocation strengthening in graphene nanosheet reinforced iron composite: A molecular dynamics study, L Wang and JF Jin and PJ Yang and SJ Li and SA Tang and YP Zong and Q Peng, COMPUTATIONAL MATERIALS SCIENCE, 191, 110309 (2021). (DOI: 10.1016/j.commatsci.2021.110309) (abstract)
Nanoscale mechanical behavior of kaolinite under uniaxial strain conditions, LL Zhang and YY Zheng and PC Wei and QF Diao and ZY Yin, APPLIED CLAY SCIENCE, 201, 105961 (2021). (DOI: 10.1016/j.clay.2020.105961) (abstract)
Defects in Graphene/h-BN Planar Heterostructures: Insights into the Interfacial Thermal Transport Properties, WJ Yao and L Fan, NANOMATERIALS, 11, 500 (2021). (DOI: 10.3390/nano11020500) (abstract)
The Role of Hydrogen on the Behavior of Intergranular Cracks in Bicrystalline alpha-Fe Nanowires, JQ Li and C Lu and L Wang and LQ Pei and A Godbole and G Michal, NANOMATERIALS, 11, 294 (2021). (DOI: 10.3390/nano11020294) (abstract)
The Effect of Edge Mode on Mass Sensing for Strained Graphene Resonators, X Xiao and SC Fan and C Li, MICROMACHINES, 12, 189 (2021). (DOI: 10.3390/mi12020189) (abstract)
Effect of Annealing-Induced Tensions on the Mechanical Failure of Copper/Copper Interface in Wafer-to-Wafer Hybrid Bonding, M Ghaemi and M Jafary-Zadeh, ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 10, 024008 (2021). (DOI: 10.1149/2162-8777/abe590) (abstract)
A Discrete Multi-Physics Model to Simulate Fluid Structure Interaction and Breakage of Capsules Filled with Liquid under Coaxial Load, IN Ruiz-Riancho and A Alexiadis and ZB Zhang and AG Hernandez, PROCESSES, 9, 354 (2021). (DOI: 10.3390/pr9020354) (abstract)
Pre-existing bilayer stresses modulate triglyceride accumulation in the ER versus lipid droplets, V Zoni and R Khaddaj and P Campomanes and AR Thiam and R Schneiter and S Vanni, ELIFE, 10, e62886 (2021). (DOI: 10.7554/eLife.62886) (abstract)
Ultrahigh Ballistic Resistance of Twisted Bilayer Graphene, Q Peng and S Peng and Q Cao, CRYSTALS, 11, 206 (2021). (DOI: 10.3390/cryst11020206) (abstract)
Simulation methods of cotton pyrolysis based on ReaxFF and the in fl uence of volatile removal ratio on volatile evolution and char formation, A Batuer and DZ Chen and XC He and Z Huang, CHEMICAL ENGINEERING JOURNAL, 405, 126633 (2021). (DOI: 10.1016/j.cej.2020.126633) (abstract)
Confinement Effect on Heterogeneous Electron Transfer in Aqueous Solutions inside Conducting Nanotubes, SA Shermukhamedov and RR Nazmutdinov and MD Bronshtein and M Probst, CHEMELECTROCHEM, 8, 563-569 (2021). (DOI: 10.1002/celc.202001569) (abstract)
Thermal vibration of circular single-layered MoS2 predicted by the circular Mindlin plate model, YQ Zhang and LF Wang, AIP ADVANCES, 11, 025328 (2021). (DOI: 10.1063/5.0038066) (abstract)
Numerical study of the phase behavior of rod-like colloidal particles with attractive tips, JT Jack and PC Millett, AIP ADVANCES, 11, 025030 (2021). (DOI: 10.1063/5.0035565) (abstract)
Interface and Interphase in Polymer Nanocomposites with Bare and Core- Shell Gold Nanoparticles, AJ Power and IN Remediakis and V Harmandaris, POLYMERS, 13, 541 (2021). (DOI: 10.3390/polym13040541) (abstract)
Tuning Thermal Conductivity in Si Nanowires with Patterned Structures, GP Zhu and CW Zhao and XW Wang and J Wang, CHINESE PHYSICS LETTERS, 38, 024401 (2021). (DOI: 10.1088/0256-307X/38/2/024401) (abstract)
Formation and Growth of Nuclei of the Stable Crystalline Phase in a Supercooled Yukawa Liquid, VV Reshetnyak and OB Reshetnyak and AV Filippov, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 132, 277-284 (2021). (DOI: 10.1134/S1063776121020047) (abstract)
Metadynamics Study of the Crystallization of Supercooled Lennard-Jones Liquids, VG Baidakov and EO Rozanov and SP Protsenko, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 95, 403-405 (2021). (DOI: 10.1134/S0036024421020059) (abstract)
Microporous Polymers Reinforced with Inherent Conjugation for Organic Solvent Nanofiltration, S Basak, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 95, 380-382 (2021). (DOI: 10.1134/S0036024421020060) (abstract)
Temperature-dependent deformation processes in two-phase TiAl + Ti3Al nano-polycrystalline alloys, PT Li and YQ Yang and V Koval and JX Chen and X Luo and W Zhang and BW Wang and HX Yan, MATERIALS & DESIGN, 199, 109422 (2021). (DOI: 10.1016/j.matdes.2020.109422) (abstract)
Ensemble fluctuations matter for variances of macroscopic variables, G George and L Klochko and AN Semenov and J Baschnagel and JP Wittmer, EUROPEAN PHYSICAL JOURNAL E, 44, 13 (2021). (DOI: 10.1140/epje/s10189-020-00004-7) (abstract)
Multiscale Fracture of Ti-Al-N Coatings under Uniaxial Tension, AR Shugurov and AV Panin and AI Dmitriev and AY Nikonov, PHYSICAL MESOMECHANICS, 24, 185-195 (2021). (DOI: 10.1134/S1029959921020089) (abstract)
Effects of high temperature on the mechanical behavior of calcium silicate hydrate under uniaxial tension and compression, Y Zhang and Q Chen and JW Ju and M Bauchy, INTERNATIONAL JOURNAL OF DAMAGE MECHANICS, 30, 987-1011 (2021). (DOI: 10.1177/1056789521991873) (abstract)
Statistical Characterization of the Yield Stress of Nanoparticles, L Yang and JJ Bian and WK Yuan and GF Wang, ACTA MECHANICA SOLIDA SINICA, 34, 149-156 (2021). (DOI: 10.1007/s10338-020-00212-w) (abstract)
Molecular dynamics investigation on the interfacial shear creep between carbon fiber and epoxy matrix, LH Tam and JQ Jiang and ZC Yu and J Orr and C Wu, APPLIED SURFACE SCIENCE, 537, 148013 (2021). (DOI: 10.1016/j.apsusc.2020.148013) (abstract)
Effects of H-2 pre-etching on BN seed morphology and induced graphene synthesis on Cu substrate: A theoretical study, XC Sun and XY Luo and YL Li and FP Yu and X Zhao and L Yang, APPLIED SURFACE SCIENCE, 537, 148093 (2021). (DOI: 10.1016/j.apsusc.2020.148093) (abstract)
Galvanic oxidation of bimetallic Zn-Fe nanoparticles for oxygen scavenging, A Castro and I Carvalho and L Marques and PJ Ferreira and A Cavaleiro and S Carvalho and VS Calderon, APPLIED SURFACE SCIENCE, 537, 147896 (2021). (DOI: 10.1016/j.apsusc.2020.147896) (abstract)
Self-accommodated defect structures modifying the growth of Laves phase, T Yang and Y Kong and JB Lu and ZJ Zhang and MJ Yang and N Yan and K Li and Y Du, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 62, 203-213 (2021). (DOI: 10.1016/j.jmst.2020.05.042) (abstract)
Deposited Mono-component Cu Metallic Glass: A Molecular Dynamics Study, Y Yu, MATERIALS TODAY COMMUNICATIONS, 26, 102083 (2021). (DOI: 10.1016/j.mtcomm.2021.102083) (abstract)
Outstanding sintering resistance in pyrochlore-type La-2(Zr0.7Ce0.3)(2)O-7 for thermal barrier coatings material, JW Che and XZ Wang and XY Liu and GY Liang and SL Zhang, CERAMICS INTERNATIONAL, 47, 6996-7004 (2021). (DOI: 10.1016/j.ceramint.2020.11.050) (abstract)
Interaction of a dislocation pileup with {332} tilt grain boundary in bcc metals studied by MD simulations, N Kvashin and N Anento and D Terentyev and A Bakaev and A Serra, PHYSICAL REVIEW MATERIALS, 5, 013605 (2021). (DOI: 10.1103/PhysRevMaterials.5.013605) (abstract)
Deep learning of accurate force field of ferroelectric HfO2, J Wu and YZ Zhang and LF Zhang and S Liu, PHYSICAL REVIEW B, 103, 024108 (2021). (DOI: 10.1103/PhysRevB.103.024108) (abstract)
The interaction of proton irradiation with Zr textured microstructure, A Adrych-Brunning and CP Race, JOURNAL OF NUCLEAR MATERIALS, 547, 152808 (2021). (DOI: 10.1016/j.jnucmat.2021.152808) (abstract)
The thermal transport characterization of borophene: A molecular dynamics study, A Noroozi and N Malih and J Davoodi, COMPUTATIONAL MATERIALS SCIENCE, 190, 110302 (2021). (DOI: 10.1016/j.commatsci.2021.110302) (abstract)
Zeolitic imidazolate frameworks as capacitive deionization electrodes for water desalination and Cr(VI) adsorption: A molecular simulation study, TZX Hong and M Dahanayaka and B Liu and AWK Law and K Zhou, APPLIED SURFACE SCIENCE, 546, 149080 (2021). (DOI: 10.1016/j.apsusc.2021.149080) (abstract)
MWCNT-based surfaces with tunable wettability obtained by He+ ion irradiation, AP Evseev and EA Vorobyeva and YV Balakshin and KD Kushkina and AV Stepanov and VS Chernysh and NG Chechenin and AA Shemukhin, SURFACES AND INTERFACES, 23, 100955 (2021). (DOI: 10.1016/j.surfin.2021.100955) (abstract)
Relative Resolution: A Computationally Efficient Implementation in LAMMPS, M Chaimovich and A Chaimovich, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 1045-1059 (2021). (DOI: 10.1021/acs.jctc.0c01003) (abstract)
Understanding the Impedance of CNOs-Graphene hybrid electrode through both experimental and simulated electrochemical impedance spectrum, K Ma and BY Qin and XW Wang, ELECTROCHIMICA ACTA, 371, 137839 (2021). (DOI: 10.1016/j.electacta.2021.137839) (abstract)
Hydrogen abstraction/addition reactions in soot surface growth, QZ Chu and BL Shi and HY Wang and DP Chen and LJ Liao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3071-3086 (2021). (DOI: 10.1039/d0cp06406h) (abstract)
Thermodynamic driving force in the formation of hexagonal-diamond Si and Ge nanowires, E Scalise and A Sarikov and L Barbisan and A Marzegalli and DB Migas and F Montalenti and L Miglio, APPLIED SURFACE SCIENCE, 545, 148948 (2021). (DOI: 10.1016/j.apsusc.2021.148948) (abstract)
Precise Molecular-Level Modification of Nafion with Bismuth Oxide Clusters for High-performance Proton-Exchange Membranes, BL Liu and B Hu and J Du and DM Cheng and HY Zang and X Ge and HQ Tan and YH Wang and XZ Duan and Z Jin and W Zhang and YG Li and ZM Su, ANGEWANDTE CHEMIE- INTERNATIONAL EDITION, 60, 6076-6085 (2021). (DOI: 10.1002/anie.202012079) (abstract)
Melting mechanism of Pt-Pd-Rh-Co high entropy alloy nanoparticle: An insight from molecular dynamics simulation, SP Ju and IJ Lee and HY Chen, JOURNAL OF ALLOYS AND COMPOUNDS, 858, 157681 (2021). (DOI: 10.1016/j.jallcom.2020.157681) (abstract)
Deep learning for characterizing the self-assembly of three-dimensional colloidal systems, J O'Leary and RF Mao and EJ Pretti and JA Paulson and J Mittal and A Mesbah, SOFT MATTER, 17, 989-999 (2021). (DOI: 10.1039/d0sm01853h) (abstract)
Additive-induced ordered structures formed by PC71BM fullerene derivatives, PV Komarov and MD Malyshev and TC Yang and CT Chiang and HL Liao and DV Guseva and VY Rudyak and VA Ivanov and SH Tung, SOFT MATTER, 17, 810-814 (2021). (DOI: 10.1039/d0sm02240c) (abstract)
Effectiveness of coarse graining degree and speedup on the dynamic properties of homopolymer, LJ Liao and CY Meng and CG Huang, JOURNAL OF MOLECULAR MODELING, 27, 55 (2021). (DOI: 10.1007/s00894-020-04661-5) (abstract)
Atomistic insight into the effects of order, disorder and their interface on defect evolution, SJ Zhao and D Chen and G Yeli and JJ Kai, JOURNAL OF ALLOYS AND COMPOUNDS, 859, 157770 (2021). (DOI: 10.1016/j.jallcom.2020.157770) (abstract)
Investigation of triple-coalescence behaviors for comprehensively understanding the structural evolution of coalesced TiAl droplets from an atomic-level view, T Li and JW Li and M Yan and LS Zhang and CR Fu and Y Ruan and H Li, JOURNAL OF ALLOYS AND COMPOUNDS, 859, 157791 (2021). (DOI: 10.1016/j.jallcom.2020.157791) (abstract)
Dislocation cross-slip in precipitation hardened Mg-Nd alloys, ZH Huang and CM Yang and JE Allison and L Qi and A Misra, JOURNAL OF ALLOYS AND COMPOUNDS, 859, 157858 (2021). (DOI: 10.1016/j.jallcom.2020.157858) (abstract)
Simulating the fabrication of aluminium oxide tunnel junctions, MJ Cyster and JS Smith and N Vogt and G Opletal and SP Russo and JH Cole, NPJ QUANTUM INFORMATION, 7, 12 (2021). (DOI: 10.1038/s41534-020-00360-4) (abstract)
Role of Nanoscale Interfacial Proximity in Contact Freezing in Water, S Hussain and A Haji-Akbari, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 2272-2284 (2021). (DOI: 10.1021/jacs.0c10663) (abstract)
Crystallization of the P3Sn4 Phase upon Cooling P2Sn5 Liquid by Molecular Dynamics Simulation Using a Machine Learning Interatomic Potential, C Zhang and Y Sun and HD Wang and F Zhang and TQ Wen and KM Ho and CZ Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 3127-3133 (2021). (DOI: 10.1021/acs.jpcc.0c08873) (abstract)
Locomotion of the C-60-based nanomachines on graphene surfaces, SM Mofidi and HN Pishkenari and MR Ejtehadi and AV Akimov, SCIENTIFIC REPORTS, 11, 2576 (2021). (DOI: 10.1038/s41598-021-82280-7) (abstract)
Dipolar relaxation in thin films of supramolecular stacks of benzenecarboxamides and insights to enhance their ferroelectric characteristics, DB Korlepara and S Balasubramanian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 3152-3159 (2021). (DOI: 10.1039/d0cp05239f) (abstract)
Non-uniqueness of critical solid fraction considering boundary conditions and strain-rate effects, MZ Xu and ZX Zhang and X Huang and KJ Hanley, PARTICUOLOGY, 54, 37-49 (2021). (DOI: 10.1016/j.partic.2020.04.001) (abstract)
A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). I. General theory and model, J Jin and YN Han and AJ Pak and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 154, 044104 (2021). (DOI: 10.1063/5.0026651) (abstract)
A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). II. Temperature transferability and structural properties at low temperature, J Jin and AJ Pak and YN Han and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 154, 044105 (2021). (DOI: 10.1063/5.0026652) (abstract)
Quantitative bridging between full-atomistic and bead-spring models for polybutadiene and poly(butadiene-styrene) copolymers, A Baba and Y Masubuchi, JOURNAL OF CHEMICAL PHYSICS, 154, 044901 (2021). (DOI: 10.1063/5.0036555) (abstract)
Atomic Scale Characterization of Fluxional Cation Behavior on Nanoparticle Surfaces: Probing Oxygen Vacancy Creation/Annihilation at Surface Sites, EL Lawrence and BDA Levin and T Boland and SLY Chang and PA Crozier, ACS NANO, 15, 2624-2634 (2021). (DOI: 10.1021/acsnano.0c07584) (abstract)
Stability and mobility of tungsten clusters on tungsten (110) surface: Ab initio and atomistic simulations, L Yang and D Perez and BD Wirth, SURFACE SCIENCE, 707, 121806 (2021). (DOI: 10.1016/j.susc.2021.121806) (abstract)
High-Throughput 3D Ensemble Characterization of Individual Core-Shell Nanoparticles with X-ray Free Electron Laser Single-Particle Imaging, DH Cho and Z Shen and Y Ihm and DH Wi and C Jung and D Nam and S Kim and SY Park and KS Kim and D Sung and H Lee and JY Shin and J Hwang and SY Lee and SY Lee and SW Han and DY Noh and ND Loh and CY Song, ACS NANO, 15, 4066-4076 (2021). (DOI: 10.1021/acsnano.0c07961) (abstract)
The atomic interactions between Histone and 3LPT protein using an equilibrium molecular dynamics simulation, M Ibrahim and T Saeed and M Hekmatifar and R Sabetvand and YM Chu and D Toghraie and TG Iran, JOURNAL OF MOLECULAR LIQUIDS, 328, 115397 (2021). (DOI: 10.1016/j.molliq.2021.115397) (abstract)
Understanding Structural and Transport Properties of Dissolved Li2S8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations, TY Hu and YL Wang and F Huo and HY He and SJ Zhang, CHEMPHYSCHEM, 22, 419-429 (2021). (DOI: 10.1002/cphc.202000555) (abstract)
Simulation of pandemics in real cities: enhanced and accurate digital laboratories, A Alexiadis and A Albano and A Rahmat and M Yildiz and A Kefal and M Ozbulut and N Bakirci and DA Garzon-Alvarado and CA Duque- Daza and JH Eslava-Schmalbach, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 477, 20200653 (2021). (DOI: 10.1098/rspa.2020.0653) (abstract)
Mode Coarsening or Fracture: Energy Transfer Mechanisms in Dynamic Buckling of Rods, E Villermaux and K Keremidis and N Vandenberghe and MJA Qomi and FJ Ulm, PHYSICAL REVIEW LETTERS, 126, 045501 (2021). (DOI: 10.1103/PhysRevLett.126.045501) (abstract)
Quantification of the Role of Chemical Desorption in Molecular Clouds, A Fredon and AK Radchenko and HM Cuppen, ACCOUNTS OF CHEMICAL RESEARCH, 54, 745-753 (2021). (DOI: 10.1021/acs.accounts.0c00636) (abstract)
Molecular Dynamics Simulations of Self-Healing Topological Copolymers with a Comblike Structure, Y Fang and TK Yue and S Li and ZY Zhang and J Liu and LQ Zhang, MACROMOLECULES, 54, 1095-1105 (2021). (DOI: 10.1021/acs.macromol.0c02056) (abstract)
Low energy atomic traps sluggardize the diffusion in compositionally complex refractory alloys, A Roy and J Munshi and G Balasubramanian, INTERMETALLICS, 131, 107106 (2021). (DOI: 10.1016/j.intermet.2021.107106) (abstract)
Negative Poisson's ratio in graphene Miura origami, FC Meng and SY Chen and WY Zhang and PF Ou and J Zhang and C Chen and J Song, MECHANICS OF MATERIALS, 155, 103774 (2021). (DOI: 10.1016/j.mechmat.2021.103774) (abstract)
Structural Evolution of High-Rank Coals during Coalification and Graphitization: X-ray Diffraction, Raman Spectroscopy, High-Resolution Transmission Electron Microscopy, and Reactive Force Field Molecular Dynamics Simulation Study, S Zhang and BT Song and CX Cao and H Zhang and QF Liu and K Li and BJ Teppen, ENERGY & FUELS, 35, 2087-2097 (2021). (DOI: 10.1021/acs.energyfuels.0c03649) (abstract)
An algorithm for estimating kinetic parameters of atomistic rare events using finite-time temperature programmed molecular dynamics trajectories, S Shivpuje and M Kumawat and A Chatterjee, COMPUTER PHYSICS COMMUNICATIONS, 262, 107828 (2021). (DOI: 10.1016/j.cpc.2021.107828) (abstract)
Extraordinary impact resistance of carbon nanotube film with crosslinks under micro-ballistic impact, KL Xiao and XD Lei and YY Chen and Q An and DM Hu and C Wang and XQ Wu and CG Huang, CARBON, 175, 478-489 (2021). (DOI: 10.1016/j.carbon.2021.01.009) (abstract)
Compound influence of topological defects and heteroatomic inclusions on the mechanical properties of SWCNTs, A Roy and KK Gupta and S Naskar and T Mukhopadhyay and S Dey, MATERIALS TODAY COMMUNICATIONS, 26, 102021 (2021). (DOI: 10.1016/j.mtcomm.2021.102021) (abstract)
EZFF: Python library for multi-objective parameterization and uncertainty quantification of interatomic forcefields for molecular dynamics, A Krishnamoorthy and A Mishra and D Kamal and S Hong and K Nomura and S Tiwari and A Nakano and R Kalia and R Ramprasad and P Vashishta, SOFTWAREX, 13, 100663 (2021). (DOI: 10.1016/j.softx.2021.100663) (abstract)
Crack Mechanism of Al@Al2O3 Nanoparticles in Hot Energetic Materials, K Zhong and LL Niu and G Li and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 2770-2778 (2021). (DOI: 10.1021/acs.jpcc.0c10479) (abstract)
Stability of native point defects in alpha-Al2O3 under aqueous electrochemical conditions, A Sundar and L Qi, JOURNAL OF APPLIED ELECTROCHEMISTRY, 51, 639-651 (2021). (DOI: 10.1007/s10800-020-01526-w) (abstract)
Molecular Insights into the Mechanical Properties of Polymer-Fullerene Bulk Heterojunctions for Organic Photovoltaic Applications, Y Yoshimoto and S Sugiyama and S Shimada and T Kaneko and S Takagi and I Kinefuchi, MACROMOLECULES, 54, 958-969 (2021). (DOI: 10.1021/acs.macromol.0c02278) (abstract)
Interfacial Compatibilization in Ternary Polymer Nanocomposites: Comparing Theory and Experiments, SM Maguire and NM Krook and A Kulshreshtha and CR Bilchak and R Brosnan and AM Pana and P Rannou and M Marechal and K Ohno and A Jayaraman and RJ Composto, MACROMOLECULES, 54, 797-811 (2021). (DOI: 10.1021/acs.macromol.0c02345) (abstract)
Computational Reverse-Engineering Analysis of Scattering Experiments (CREASE) on Amphiphilic Block Polymer Solutions: Cylindrical and Fibrillar Assembly, MG Wessels and A Jayaraman, MACROMOLECULES, 54, 783-796 (2021). (DOI: 10.1021/acs.macromol.0c02265) (abstract)
Coarse-Grained Molecular Dynamics Simulation of Perfluorosulfonic Acid Polymer in Water-Ethanol Mixtures, AT Kuo and S Urata and K Nakabayashi and H Watabe and S Honmura, MACROMOLECULES, 54, 609-620 (2021). (DOI: 10.1021/acs.macromol.0c02364) (abstract)
Probing High-Pressure Structural Evolution in Polyurea with In Situ Energy-Dispersive X-ray Diffraction and Molecular Dynamics Simulations, T Eastmond and J Hu and V Alizadeh and R Hrubiak and J Oswald and A Amirkhizi and P Peralta, MACROMOLECULES, 54, 597-608 (2021). (DOI: 10.1021/acs.macromol.0c02266) (abstract)
Wetting Dynamics on Solvophilic, Soft, Porous, and Responsive Surfaces, SA Etha and PR Desai and HS Sachar and S Das, MACROMOLECULES, 54, 584-596 (2021). (DOI: 10.1021/acs.macromol.0c02234) (abstract)
Sieving RNA 3D Structures with SHAPE and Evaluating Mechanisms Driving Sequence-Dependent Reactivity Bias, T Hurst and SJ Chen, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1156-1166 (2021). (DOI: 10.1021/acs.jpcb.0c11365) (abstract)
RNA Pore Translocation with Static and Periodic Forces: Effect of Secondary and Tertiary Elements on Process Activation and Duration, M Becchi and P Chiarantoni and A Suma and C Micheletti, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1098-1106 (2021). (DOI: 10.1021/acs.jpcb.0c09966) (abstract)
Multiple stable dynamic responses based on interlayer and edge coupling effect in carbon nanotube transmission system, RS Zhao and H Yin and L Wang and Q Yue, COMPUTATIONAL MATERIALS SCIENCE, 190, 110305 (2021). (DOI: 10.1016/j.commatsci.2021.110305) (abstract)
Effect of incident angle on the microstructure proprieties of Cu thin film deposited on Si (001) substrate, H Mes-adi and K Saadouni and M Mazroui, THIN SOLID FILMS, 721, 138553 (2021). (DOI: 10.1016/j.tsf.2021.138553) (abstract)
An Implementation of Replica Exchange with Dynamical Scaling for Efficient Large-Scale Simulations, SW Rick and GJ Schwing and CM Summa, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 61, 810-818 (2021). (DOI: 10.1021/acs.jcim.0c01236) (abstract)
Ion Adsorption at Solid/Water Interfaces: Establishing the Coupled Nature of Ion-Solid and Water-Solid Interactions, RP Misra and D Blankschtein, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 2666-2679 (2021). (DOI: 10.1021/acs.jpcc.0c09855) (abstract)
The effect of surface structure and arrangement on wettability of substrate surface, PY Wang and L He and ZQ Wang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 614, 126165 (2021). (DOI: 10.1016/j.colsurfa.2021.126165) (abstract)
Universal Strength Scaling in Carbon Nanotube Bundles with Frictional Load Transfer, N Gupta and JM Alred and ES Penev and BI Yakobson, ACS NANO, 15, 1342-1350 (2021). (DOI: 10.1021/acsnano.0c08588) (abstract)
Strengthening and Toughening Hierarchical Nanocellulose via Humidity- Mediated Interface, YZ Hou and QF Guan and J Xia and ZC Ling and ZZ He and ZM Han and HB Yang and P Gu and YB Zhu and SH Yu and HA Wu, ACS NANO, 15, 1310-1320 (2021). (DOI: 10.1021/acsnano.0c08574) (abstract)
Unified Description of the Specific Heat of Ionic Bulk Materials Containing Nanoparticles, E Leonardi and A Floris and S Bose and B D'Aguanno, ACS NANO, 15, 563-574 (2021). (DOI: 10.1021/acsnano.0c05892) (abstract)
Revealing twinning from triple lines in nanocrystalline copper via molecular dynamics simulation and experimental observation, SL Liu and J Yin and YH Zhao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 11, 342-350 (2021). (DOI: 10.1016/j.jmrt.2021.01.033) (abstract)
Viscometric flow of dense granular materials under controlled pressure and shear stress, I Srivastava and LE Silbert and GS Grest and JB Lechman, JOURNAL OF FLUID MECHANICS, 907, A18 (2021). (DOI: 10.1017/jfm.2020.811) (abstract)
Resistance to fracture in the glassy solid electrolyte Lipon, S Kalnaus and AS Westover and M Kornbluth and E Herbert and NJ Dudney, JOURNAL OF MATERIALS RESEARCH, 36, 787-796 (2021). (DOI: 10.1557/s43578-020-00098-x) (abstract)
The effects of nanoscale nuclei on cavitation, Z Gao and WX Wu and B Wang, JOURNAL OF FLUID MECHANICS, 911, A20 (2021). (DOI: 10.1017/jfm.2020.1049) (abstract)
Metadynamics simulations of strontium-vacancy diffusion in SrTiO3, HJ Heelweg and RA De Souza, PHYSICAL REVIEW MATERIALS, 5, 013804 (2021). (DOI: 10.1103/PhysRevMaterials.5.013804) (abstract)
Organic Photovoltaics: Understanding the Preaggregation of Polymer Donors in Solution and Its Morphological Impact, TH Wang and JL Bredas, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143, 1822-1835 (2021). (DOI: 10.1021/jacs.0c09542) (abstract)
Moire pattern at graphene/Al (111) interface: Experiment and simulation, S Zhang and DJ He and P Huang and F Wang, MATERIALS & DESIGN, 201, 109509 (2021). (DOI: 10.1016/j.matdes.2021.109509) (abstract)
Molecular simulation of polyether amines intercalation into Na- montmorillonite interlayer as clay-swelling inhibitors, H Mao and Y Huang and JZ Luo and MS Zhang, APPLIED CLAY SCIENCE, 202, 105991 (2021). (DOI: 10.1016/j.clay.2021.105991) (abstract)
Distilling nanoscale heterogeneity of amorphous silicon using tip- enhanced Raman spectroscopy (TERS) via multiresolution manifold learning, G Yang and X Li and YQ Cheng and MC Wang and D Ma and AP Sokolov and SV Kalinin and GM Veith and J Nanda, NATURE COMMUNICATIONS, 12, 578 (2021). (DOI: 10.1038/s41467-020-20691-2) (abstract)
On the lubrication of rough copper surfaces with graphene, JJ Bian and L Nicola, TRIBOLOGY INTERNATIONAL, 156, 106837 (2021). (DOI: 10.1016/j.triboint.2020.106837) (abstract)
A theoretical study for isopiestic equilibrium mixtures of ionic liquid 1+ionic liquid 2+water systems, S Shokri and R Sadeghi and S Ebrahimi, JOURNAL OF MOLECULAR LIQUIDS, 328, 115280 (2021). (DOI: 10.1016/j.molliq.2021.115280) (abstract)
Improving molecular dynamics calculation of diffusivity in liquids with theoretical models, MA Orekhov, JOURNAL OF MOLECULAR LIQUIDS, 322, 114554 (2021). (DOI: 10.1016/j.molliq.2020.114554) (abstract)
Atomic interactions between rock substrate and water-sand mixture with and without graphene nanosheets via molecular dynamics simulation, A Mosavi and M Hekmatifar and D Toghraie and R Sabetvand and A Alizadeh and Z Sadeghi and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 323, 114610 (2021). (DOI: 10.1016/j.molliq.2020.114610) (abstract)
Gas supersaturation and diffusion joint controlled CH4 nanobubble evolution during hydrate dissociation, C Chen and WF Hu and L Yang and JF Zhao and YC Song, JOURNAL OF MOLECULAR LIQUIDS, 323, 114614 (2021). (DOI: 10.1016/j.molliq.2020.114614) (abstract)
Interaction mechanism of an edge dislocation with a void in Fe-Ni-Cr concentrated solid-solution alloy, YK Dou and H Cao and XF He and J Gao and JL Cao and W Yang, JOURNAL OF ALLOYS AND COMPOUNDS, 857, 157556 (2021). (DOI: 10.1016/j.jallcom.2020.157556) (abstract)
Microscopic mechanism of radionuclide Cs retention in Al containing C-S-H nanopores, E Duque-Redondo and K Yamada and JS Dolado and H Manzano, COMPUTATIONAL MATERIALS SCIENCE, 190, 110312 (2021). (DOI: 10.1016/j.commatsci.2021.110312) (abstract)
An atomistically-informed phase-field model for quantifying the effect of hydrogen on the evolution of dislocations in FCC metals, ZQ Zheng and JW Chen and YX Zhu and L Zhao and MS Huang and S Liang and ZH Li, INTERNATIONAL JOURNAL OF PLASTICITY, 138, 102937 (2021). (DOI: 10.1016/j.ijplas.2021.102937) (abstract)
Interatomic forces breaking carbon-carbon bonds, M Tolladay and F Scarpa and NL Allan, CARBON, 175, 420-428 (2021). (DOI: 10.1016/j.carbon.2020.12.088) (abstract)
Fracture mechanics of polycrystalline beryllium oxide nanosheets: A theoretical basis, MZ Dehaghani and A Salmankhani and AH Mashhadzadeh and S Habibzadeh and O Abida and MR Saeb, ENGINEERING FRACTURE MECHANICS, 244, 107552 (2021). (DOI: 10.1016/j.engfracmech.2021.107552) (abstract)
Interaction of high-intensity focused ultrasound with polymers at the atomistic scale, KY Peng and S Shahab and R Mirzaeifar, NANOTECHNOLOGY, 32, 045707 (2021). (DOI: 10.1088/1361-6528/abbfd2) (abstract)
In silico design, building and gas adsorption of nano-porous graphene scaffolds, L Bellucci and F Delfino and V Tozzini, NANOTECHNOLOGY, 32, 045704 (2021). (DOI: 10.1088/1361-6528/abbe57) (abstract)
Novel adjustable monolayer carbon nitride membranes for high- performance saline water desalination, M Mehrdad and A Moosavi, NANOTECHNOLOGY, 32, 045706 (2021). (DOI: 10.1088/1361-6528/abb6a6) (abstract)
Simulated mechanical properties of finite-size graphene nanoribbons, E Aparicio and E Tangarife and F Munoz and RI Gonzalez and FJ Valencia and C Careglio and EM Bringa, NANOTECHNOLOGY, 32, 045709 (2021). (DOI: 10.1088/1361-6528/abc036) (abstract)
A hierarchical, spherical harmonic-based approach to simulate abradable, irregularly shaped particles in DEM, R Capozza and KJ Hanley, POWDER TECHNOLOGY, 378, 528-537 (2021). (DOI: 10.1016/j.powtec.2020.10.015) (abstract)
Influence of hydrogenation on the mechanical properties of Pd nanoparticles, JJ Bian and L Yang and WK Yuan and GF Wang, RSC ADVANCES, 11, 3115-3124 (2021). (DOI: 10.1039/d0ra08974e) (abstract)
dynasor-A Tool for Extracting Dynamical Structure Factors and Current Correlation Functions from Molecular Dynamics Simulations, E Fransson and M Slabanja and P Erhart and G Wahnstrom, ADVANCED THEORY AND SIMULATIONS, 4, 2000240 (2021). (DOI: 10.1002/adts.202000240) (abstract)
The Origin of Activation of Non-basal Slip in Mg-Ce Dilute Alloy: An Atomistic Simulation Study, JK Lee and BJ Lee, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 52, 964-974 (2021). (DOI: 10.1007/s11661-020-06128-x) (abstract)
Phase Separation and Multibody Effects in Three-Dimensional Active Brownian Particles, F Turci and NB Wilding, PHYSICAL REVIEW LETTERS, 126, 038002 (2021). (DOI: 10.1103/PhysRevLett.126.038002) (abstract)
First principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles, R Morad and M Akbari and P Rezaee and A Koochaki and M Maaza and Z Jamshidi, SCIENTIFIC REPORTS, 11, 2131 (2021). (DOI: 10.1038/s41598-021-81617-6) (abstract)
Iterative Cup Overlapping: An Efficient Identification Algorithm for Cage Structures of Amorphous Phase Hydrates, YC Hao and Z Xu and S Du and XF Yang and TJ Ding and BW Wang and JF Xu and J Zhang and HQ Yin, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1282-1292 (2021). (DOI: 10.1021/acs.jpcb.0c08964) (abstract)
A novel method of determining interatomic potential for Al and Al-Li alloys and studying strength of Al-Al3Li interphase using evolutionary algorithms, S Roy and A Dutta and N Chakraborti, COMPUTATIONAL MATERIALS SCIENCE, 190, 110258 (2021). (DOI: 10.1016/j.commatsci.2020.110258) (abstract)
Strain-Induced Spectral Red-Shifting from Nanoscale Frustum Arrays Fabricated over InGaN/GaN Quantum Wells for Light-Emitting Applications, WY Fu and HW Choi, ACS APPLIED NANO MATERIALS, 4, 666-672 (2021). (DOI: 10.1021/acsanm.0c02939) (abstract)
Enhanced Gas Recovery in Kerogen Pyrolytic Pore Network: Molecular Simulations and Theoretical Analysis, HY Xu and H Yu and JC Fan and J Xia and FC Wang and HA Wu, ENERGY & FUELS, 35, 2253-2267 (2021). (DOI: 10.1021/acs.energyfuels.0c04137) (abstract)
Understanding femtosecond laser internal scribing of diamond by atomic simulation: Phase transition, structure and property, JG Zhao and C Zhang and F Liu and GJ Cheng, CARBON, 175, 352-363 (2021). (DOI: 10.1016/j.carbon.2021.01.111) (abstract)
Dynamic fluid states in organic-inorganic nanocomposite: Implications for shale gas recovery and CO2 sequestration, L Huang and W Zhou and H Xu and L Wang and J Zou and QM Zhou, CHEMICAL ENGINEERING JOURNAL, 411, 128423 (2021). (DOI: 10.1016/j.cej.2021.128423) (abstract)
Effects of mass and interaction mismatches on in-plane and cross-plane thermal transport of Si-doped graphene, YK Weng and AY Nobakht and S Shin and KD Kihm and DS Aaron, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 169, 120979 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2021.120979) (abstract)
Three-dimensional atomic structure of supported Au nanoparticles at high temperature, P Liu and EA Irmak and A De Backer and A De Wael and I Lobato and A Beche and S Van Aert and S Bals, NANOSCALE, 13, 1770-1776 (2021). (DOI: 10.1039/d0nr08664a) (abstract)
Testing the isomorph invariance of the bridge functions of Yukawa one- component plasmas, FL Castello and P Tolias and JC Dyre, JOURNAL OF CHEMICAL PHYSICS, 154, 034501 (2021). (DOI: 10.1063/5.0036226) (abstract)
Particle-based Ising model, Q Novinger and A Suma and D Sigg and G Gonnella and V Carnevale, PHYSICAL REVIEW E, 103, 012125 (2021). (DOI: 10.1103/PhysRevE.103.012125) (abstract)
Thermal conductivity of aqueous solutions of reline, ethaline, and glyceline deep eutectic solvents; a molecular dynamics simulation study, AT Celebi and TJH Vlugt and OA Moultos, MOLECULAR PHYSICS, 119, e1876263 (2021). (DOI: 10.1080/00268976.2021.1876263) (abstract)
Parametrization of the Fe-O-water cross-interaction for a more accurate Fe3O4/water interface model and its application to a spherical Fe3O4 nanoparticle of realistic size, P Siani and E Bianchetti and HS Liu and C Di Valentin, JOURNAL OF CHEMICAL PHYSICS, 154, 034702 (2021). (DOI: 10.1063/5.0035678) (abstract)
Thermal rectification in asymmetric two-phase nanowires, P Desmarchelier and A Tanguy and K Termentzidis, PHYSICAL REVIEW B, 103, 014202 (2021). (DOI: 10.1103/PhysRevB.103.014202) (abstract)
Parasitic crystallization of colloidal electrolytes: growing a metastable crystal from the nucleus of a stable phase, I Sanchez-Burgos and A Garaizar and C Vega and E Sanz and JR Espinosa, SOFT MATTER, 17 (2021). (DOI: 10.1039/d0sm01680b) (abstract)
Conformational and topological correlations in non-frustated triblock copolymers with homopolymers, N Buchanan and K Browka and L Ketcham and H Le and P Padmanabhan, SOFT MATTER, 17, 758-768 (2021). (DOI: 10.1039/d0sm01612h) (abstract)
Thermo-osmosis in hydrophilic nanochannels: mechanism and size effect, WQ Chen and M Sedighi and AP Jivkov, NANOSCALE, 13, 1696-1716 (2021). (DOI: 10.1039/d0nr06687g) (abstract)
The roles of density and oxygen concentration on the structure of silica aerogel: Insight from an atomistic study, GL Zhang and XY Shi and SJ Qin and GQ Qin and HY Wu and YF Duan and GT Zhang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 556, 120666 (2021). (DOI: 10.1016/j.jnoncrysol.2021.120666) (abstract)
Mechanical properties and dislocation evolution of Cu-Fe interfaces from molecular dynamics simulation, YJ Shen and ST Mi and L Sun and LY Yang and HR Gong, MATERIALS CHEMISTRY AND PHYSICS, 262, 124270 (2021). (DOI: 10.1016/j.matchemphys.2021.124270) (abstract)
Hydroxyl Influence on Adsorption and Lubrication of an Ultrathin Aqueous Triblock Copolymer Lubricant, TD Ta and AK Tieu and BH Tran, LANGMUIR, 37, 1465-1479 (2021). (DOI: 10.1021/acs.langmuir.0c02987) (abstract)
Size-Sensitive Thermoelectric Properties of Electrolyte-Based Nanofluidic Systems, YK Jin and R Tao and S Luo and ZG Li, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12, 1144-1149 (2021). (DOI: 10.1021/acs.jpclett.0c03558) (abstract)
Dynamics of Human Serum Albumin Corona Formation on Gold Nanorods with Different Surface Ligands In Silico, N Azman and TX Nguyen and JCY Kah, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 1181-1195 (2021). (DOI: 10.1021/acs.jpcb.0c09236) (abstract)
General method to sample systems in the microcanonical ensemble using Monte Carlo simulations, G Palma and A Riveros, EUROPEAN PHYSICAL JOURNAL B, 94, 23 (2021). (DOI: 10.1140/epjb/s10051-020-00022-6) (abstract)
Distribution and Transport of CO2 in Hydrated Hyperbranched Poly(ethylenimine) Membranes: A Molecular Dynamics Simulation Approach, KI Kim and R Lawler and HJ Moon and P Narayanan and MA Sakwa-Novak and CW Jones and SS Jang, ACS OMEGA, 6, 3390-3398 (2021). (DOI: 10.1021/acsomega.0c05923) (abstract)
Theoretical study of Na+ transport in the solid-state electrolyte Na3OBr based on deep potential molecular dynamics, HX Li and XY Zhou and YC Wang and H Jiang, INORGANIC CHEMISTRY FRONTIERS, 8, 425-432 (2021). (DOI: 10.1039/d0qi00921k) (abstract)
Transport of Shale Gas in Microporous/Nanoporous Media: Molecular to Pore-Scale Simulations, H Yu and HY Xu and JC Fan and YB Zhu and FC Wang and HA Wu, ENERGY & FUELS, 35, 911-943 (2021). (DOI: 10.1021/acs.energyfuels.0c03276) (abstract)
Semidefective Graphene/h-BN In-Plane Heterostructures: Enhancing Interface Thermal Conductance by Topological Defects, X Wu and Q Han, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 2748-2760 (2021). (DOI: 10.1021/acs.jpcc.0c10387) (abstract)
Effect of surface decoration on properties and drug release ability of nanogels, F Pinelli and F Pizzetti and A Rossetti and Z Posel and M Masi and A Sacchetti and P Posocco and F Rossi, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 614, 126164 (2021). (DOI: 10.1016/j.colsurfa.2021.126164) (abstract)
Effects of surface modification of Nano-SiO2 imbedded in organic matrix on interfacial accumulation of water molecules: an atomistic simulation study, M Soleymanibrojeni and HW Shi and FC Liu and EH Han, SURFACES AND INTERFACES, 23, 100942 (2021). (DOI: 10.1016/j.surfin.2021.100942) (abstract)
When do short-range atomistic machine-learning models fall short?, S Yue and MC Muniz and MF Calegari Andrade and L Zhang and R Car and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 154, 034111 (2021). (DOI: 10.1063/5.0031215) (abstract)
Morphological aspect of crystal nucleation in wall-confined supercooled metallic film, EM Kirova and VV Pisarev, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 034003 (2021). (DOI: 10.1088/1361-648X/abba6b) (abstract)
Monitoring local order in the liquid-X interface, L Nowack and SA Rice, MOLECULAR PHYSICS, 119, e1875076 (2021). (DOI: 10.1080/00268976.2021.1875076) (abstract)
Quantifying the contributions of energy storage in a thermoset shape memory polymer with high stress recovery: A molecular dynamics study, CD Wick and AJ Peters and GQ Li, POLYMER, 213, 123319 (2021). (DOI: 10.1016/j.polymer.2020.123319) (abstract)
Investigation of the Gibbs-Thomson law under high pressure using all- atom simulation, A Shamloo and D Rodrigue and A Soldera, POLYMER, 213, 123321 (2021). (DOI: 10.1016/j.polymer.2020.123321) (abstract)
Intrinsic chain stiffness in flexible linear polymers under extreme confinement, J Kim and JM Kim and C Baig, POLYMER, 213, 123308 (2021). (DOI: 10.1016/j.polymer.2020.123308) (abstract)
Mode localization and suppressed heat transport in amorphous alloys, NW Lundgren and G Barbalinardo and D Donadio, PHYSICAL REVIEW B, 103, 024204 (2021). (DOI: 10.1103/PhysRevB.103.024204) (abstract)
Investigation on Designing Meltblown Fibers for the Filtering Layer of a Mask by Cross-Scale Simulations, J Shi and YZ Zou and JX Wang and XF Zeng and GW Chu and BC Sun and D Wang and JF Chen, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 60, 1962-1971 (2021). (DOI: 10.1021/acs.iecr.0c06232) (abstract)
Molecular Simulations of the Microstructure Evolution of Solid Electrolyte Interphase during Cyclic Charging/Discharging, PY Yang and CW Pao, ACS APPLIED MATERIALS & INTERFACES, 13, 5017-5027 (2021). (DOI: 10.1021/acsami.0c18783) (abstract)
Effects of Defect and Temperature on the Mechanical Performance of WS2: A Multiscale Analysis, HY Tang and D Hu and Z Cui and HY Ye and GQ Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 2680-2690 (2021). (DOI: 10.1021/acs.jpcc.0c09897) (abstract)
Pathways to controlled 3D deformation of graphene: Manipulating the motion of topological defects, E Annevelink and HT Johnson and E Ertekin, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 25, 100893 (2021). (DOI: 10.1016/j.cossms.2020.100893) (abstract)
The impact of high-velocity sand columns against rigid and deformable structures based on the smoothed particle hydrodynamics method, AM Salehizadeh and AR Shafiei, COMPUTERS & STRUCTURES, 246, 106462 (2021). (DOI: 10.1016/j.compstruc.2020.106462) (abstract)
Molecular dynamics simulations of homogeneous nucleation of liquid phase in highly supersaturated propylene glycol vapors, SN Maximoff and A Salehi and AA Rostami, JOURNAL OF AEROSOL SCIENCE, 154, 105743 (2021). (DOI: 10.1016/j.jaerosci.2020.105743) (abstract)
Rheological behaviour of shear thickening fluid of graphene oxide and SiO2 polyethylene glycol 400-based fluid with molecular dynamic simulation, M Zojaji and A Hydarinasab and SH Hashemabadi and M Mehranpour, MOLECULAR SIMULATION, 47, 317-325 (2021). (DOI: 10.1080/08927022.2021.1872786) (abstract)
Thermal conductivity of porous polycrystalline PbTe, JF Troncoso and P Chudzinski and TN Todorov and P Aguado-Puente and M Gruning and JJ Kohanoff, PHYSICAL REVIEW MATERIALS, 5, 014604 (2021). (DOI: 10.1103/PhysRevMaterials.5.014604) (abstract)
Energy-momentum conserving integration schemes for molecular dynamics, M Schiebl and I Romero, COMPUTATIONAL MECHANICS, 67, 915-935 (2021). (DOI: 10.1007/s00466-020-01971-6) (abstract)
Stone-Wales defects preserve hyperuniformity in amorphous two- dimensional networks, DY Chen and Y Zheng and L Liu and G Zhang and MH Chen and Y Jiao and HL Zhuang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 118, e2016862118 (2021). (DOI: 10.1073/pnas.2016862118) (abstract)
Local structure and distortions of mixed methane-carbon dioxide hydrates, BR Cladek and SM Everett and MT McDonnell and MG Tucker and DJ Keffer and CJ Rawn, COMMUNICATIONS CHEMISTRY, 4, 6 (2021). (DOI: 10.1038/s42004-020-00441-7) (abstract)
Unprecedented combination of strength and ductility in laser welded NiCoCr medium entropy alloy joints, ZY Zhu and SH Yan and H Chen and GQ Gou, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 803, 140501 (2021). (DOI: 10.1016/j.msea.2020.140501) (abstract)
Scalable monolayer-functionalized nanointerface for thermal conductivity enhancement in copper/diamond composite, B Xu and SW Hung and SQ Hu and C Shao and RL Guo and J Choi and T Kodama and FR Chen and J Shiomi, CARBON, 175, 299-306 (2021). (DOI: 10.1016/j.carbon.2021.01.018) (abstract)
Normal and anomalous self-healing mechanism of crystalline calcium silicate hydrates, R Dupuis and J Moon and Y Jeong and R Taylor and SH Kang and H Manzano and A Ayuela and PJM Monteiro and JS Dolado, CEMENT AND CONCRETE RESEARCH, 142, 106356 (2021). (DOI: 10.1016/j.cemconres.2021.106356) (abstract)
The effect of asperity geometry on the wear behaviour in sliding of an elliptical asperity, T Mishra and M de Rooij and DJ Schipper, WEAR, 470, 203615 (2021). (DOI: 10.1016/j.wear.2021.203615) (abstract)
Comparison of the effects of edge functionalized graphene oxide membranes on monovalent cation selectivity, RS Qiu and J Xiao and XD Chen and C Selomulya and XW Zhang and MW Woo, JOURNAL OF MEMBRANE SCIENCE, 620, 118892 (2021). (DOI: 10.1016/j.memsci.2020.118892) (abstract)
Insight of organic molecule dissolution and diffusion in cross-linked polydimethylsiloxane using molecular simulation, A Ahmad and SH Li and ZP Zhao, JOURNAL OF MEMBRANE SCIENCE, 620, 118863 (2021). (DOI: 10.1016/j.memsci.2020.118863) (abstract)
Atomic structure and electrical property of ionic liquids at the MoS2 electrode with varying interlayer spacing, MC Wang and YL Wang and MJ Li and SF Wang and HY He, JOURNAL OF MOLECULAR MODELING, 27, 41 (2021). (DOI: 10.1007/s00894-020-04644-6) (abstract)
Energetics of graphene origami and their "spatial resolution", Y Yang and ZH Zhang and ZL Hu and ES Penev and BI Yakobson, MRS BULLETIN, 46, 481-486 (2021). (DOI: 10.1557/s43577-020-00018-8) (abstract)
Effect of plasticity on nanoscale wear of third-body particles, JQ Hu and FP Yuan and XM Liu and YG Wei, TRIBOLOGY INTERNATIONAL, 155, 106739 (2021). (DOI: 10.1016/j.triboint.2020.106739) (abstract)
Influence of Complexing Additives on the Reversible Deposition/Dissolution of Magnesium in an Ionic Liquid, I Weber and J Ingenmey and J Schnaidt and B Kirchner and RJ Behm, CHEMELECTROCHEM, 8, 390-402 (2021). (DOI: 10.1002/celc.202001488) (abstract)
Atomistic insights on the pressure-induced multi-layer graphene to diamond-like structure transformation, P Geng and PS Branicio, CARBON, 175, 243-253 (2021). (DOI: 10.1016/j.carbon.2021.01.007) (abstract)
Molecular dynamics study of sessile ionic nanodroplet under external electric field, S Chatterjee and A Hens and KC Ghanta and G Biswas, CHEMICAL ENGINEERING SCIENCE, 229, 116143 (2021). (DOI: 10.1016/j.ces.2020.116143) (abstract)
{10(1)over-bar2} twinning in single-crystal titanium under shock loading, S Rawat and N Mitra, PHILOSOPHICAL MAGAZINE, 101, 836-850 (2021). (DOI: 10.1080/14786435.2021.1873449) (abstract)
On the role of the amphiphobic surface properties in droplet wetting behaviors via molecular dynamics simulation, H Dong and Y Zhou and C Zheng and JP Zhou, APPLIED SURFACE SCIENCE, 544, 148916 (2021). (DOI: 10.1016/j.apsusc.2020.148916) (abstract)
Stationary dislocation motion at stresses significantly below the Peierls stress: Example of shuffle screw and 60 degrees dislocations in silicon, H Chen and VI Levitas and LM Xiong and XC Zhang, ACTA MATERIALIA, 206, 116623 (2021). (DOI: 10.1016/j.actamat.2021.116623) (abstract)
Formation of {11(2)over-bar2} contraction twins in titanium through reversible martensitic phase transformation, AH Zahiri and J Ombogo and L Cao, SCRIPTA MATERIALIA, 195, 113694 (2021). (DOI: 10.1016/j.scriptamat.2020.113694) (abstract)
Body-centered-cubic to face-centered-cubic phase transformation of iron under compressive loading along 100 direction, HX Xie and T Ma and T Yu and FX Yin, MATERIALS TODAY COMMUNICATIONS, 26, 101961 (2021). (DOI: 10.1016/j.mtcomm.2020.101961) (abstract)
Stress-driven grain refinement in a microstructurally stable nanocrystalline binary alloy, KA Darling and S Srinivasan and RK Koju and BC Hornbuckle and J Smeltzer and Y Mishin and KN Solanki, SCRIPTA MATERIALIA, 191, 185-190 (2021). (DOI: 10.1016/j.scriptamat.2020.09.041) (abstract)
Frank partial dislocation in Ti2AlC-MAX phase induced by matrix-Cu diffusion, WB Yu and J Guenole and J Ghanbaja and M Vallet and A Guitton, SCRIPTA MATERIALIA, 191, 34-39 (2021). (DOI: 10.1016/j.scriptamat.2020.09.007) (abstract)
Diffusivity of alpha-, beta-, gamma-cyclodextrin and the inclusion complex of beta-cyclodextrin: Ibuprofen in aqueous solutions; A molecular dynamics simulation study, M Erdos and M Frangou and TJH Vlugt and OA Moultos, FLUID PHASE EQUILIBRIA, 528, 112842 (2021). (DOI: 10.1016/j.fluid.2020.112842) (abstract)
Surface modification and structure evolution of aluminum under argon ion bombardment, CN Niu and JY Han and SP Hu and XG Song and WM Long and D Liu and GD Wang, APPLIED SURFACE SCIENCE, 536, 147819 (2021). (DOI: 10.1016/j.apsusc.2020.147819) (abstract)
Tailoring polymer microstructure for the mitigation of the pattern collapse in sub-10 nm EUV lithography: Multiscale simulation study, M Kim and S Park and J Choi and J Moon and M Cho, APPLIED SURFACE SCIENCE, 536, 147514 (2021). (DOI: 10.1016/j.apsusc.2020.147514) (abstract)
Insight from perfectly selective and ultrafast proton transport through anhydrous asymmetrical graphene oxide membranes under Grotthuss mechanism, M Zakertabrizi and E Hosseini and AH Korayem and A Razmjou and AG Fane and V Chen, JOURNAL OF MEMBRANE SCIENCE, 618, 118735 (2021). (DOI: 10.1016/j.memsci.2020.118735) (abstract)
Dislocation structures below a nano-indent of the CoCrNi medium-entropy alloy, IA Alhafez and CJ Ruestes and ST Zhao and AM Minor and HM Urbassek, MATERIALS LETTERS, 283, 128821 (2021). (DOI: 10.1016/j.matlet.2020.128821) (abstract)
Rheological properties and structure of molten FeO-TiO2-B2O3 ilmenite smelting slag, Y Kim and C Nam and S Kim and H Jeon, JOURNAL OF NON- CRYSTALLINE SOLIDS, 552, 120308 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120308) (abstract)
Viscosity of molten MgF2-LiF-MgO system and structure investigation using classical molecular dynamics simulations, Y Kim and J Kang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 552, 120377 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120377) (abstract)
Atomistic investigation of machinability of monocrystalline 3C-SiC in elliptical vibration-assisted diamond cutting, L Zhao and JJ Zhang and JG Zhang and A Hartmaier, CERAMICS INTERNATIONAL, 47, 2358-2366 (2021). (DOI: 10.1016/j.ceramint.2020.09.078) (abstract)
Sintering and deposition of homo- and heteronanoparticles of aluminum and nickel on aluminum (100) substrate, E El Koraychy and M Meddad and M Badawi and M Mazroui, CHEMICAL PHYSICS, 541, 1111037 (2021). (DOI: 10.1016/j.chemphys.2020.111037) (abstract)
Nanoindentation of Amorphous Carbon: a combined experimental and simulation approach, FJ Valencia and J Santiago and RI Gonzalez and R Gonzalez-Arrabal and C Ruestes and MP Diaz and MA Monclus and J Molina- Aldareguia and PD Nunez and F Munoz and M Kiwi and JM Perlado and EM Bringa, ACTA MATERIALIA, 203, 116485 (2021). (DOI: 10.1016/j.actamat.2020.116485) (abstract)
The Mechanical Response of Nanoporous Gold and Silver Foams with Varying Composition and Surface Segregation, N Beets and D Farkas and K Albe, ACTA MATERIALIA, 203, 116445 (2021). (DOI: 10.1016/j.actamat.2020.10.064) (abstract)
Mechanisms of frictional energy dissipation at graphene grain boundaries, X Gao and WG Ouyang and O Hod and M Urbakh, PHYSICAL REVIEW B, 103, 045418 (2021). (DOI: 10.1103/PhysRevB.103.045418) (abstract)
Mechanical reliability of flexible encapsulation of III-V compound thin film solar cells, C Yang and JR Qu and ZY Wu, SOLAR ENERGY, 214, 542-550 (2021). (DOI: 10.1016/j.solener.2020.12.014) (abstract)
Effect of graphene and carbon-nitride nanofillers on the thermal transport properties of polymer nanocomposites: A combined molecular dynamics and finite element study, L Razzaghi and M Khalkhali and A Rajabpour and F Khoeini, PHYSICAL REVIEW E, 103, 013310 (2021). (DOI: 10.1103/PhysRevE.103.013310) (abstract)
Kinetic singularities at transition points from equilibrium to metastable states of the Lennard-Jones particle system, V Negodin and Y Polyachenko and D Fleita and V Pisarev and G Norman, JOURNAL OF MOLECULAR LIQUIDS, 322, 114954 (2021). (DOI: 10.1016/j.molliq.2020.114954) (abstract)
Study the atomistic structure of monatomic vanadium under different cooling rates by molecular dynamics simulation, YQ Jiang, JOURNAL OF MOLECULAR LIQUIDS, 322, 114871 (2021). (DOI: 10.1016/j.molliq.2020.114871) (abstract)
A classical molecular dynamics simulation method for the formation of "dry" gels from boro-aluminosilicate glass structures, M Taron and JM Delaye and S Gin, JOURNAL OF NON-CRYSTALLINE SOLIDS, 553, 120513 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120513) (abstract)
A comparative study of the effectiveness of empirical potentials for molecular dynamics simulations of borosilicate glasses, MI Tuheen and L Deng and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 553, 120413 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120413) (abstract)
Atomistic simulation of deformation behaviors polycrystalline CoCrFeMnNi high-entropy alloy under uniaxial loading, YM Qi and HM Xu and TW He and M Wang and ML Feng, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 95, 105415 (2021). (DOI: 10.1016/j.ijrmhm.2020.105415) (abstract)
Thermal Transport in Molecular Forests, A Bhardwaj and AS Phani and A Nojeh and D Mukherji, ACS NANO, 15, 1826-1832 (2021). (DOI: 10.1021/acsnano.0c09741) (abstract)
Development of patient-specific 3D models from histopathological samples for applications in radiation therapy, JM DeCunha and CM Poole and M Vallieres and J Torres and S Camilleri-Broet and RF Rayes and JD Spicer and SA Enger, PHYSICA MEDICA-EUROPEAN JOURNAL OF MEDICAL PHYSICS, 81, 162-169 (2021). (DOI: 10.1016/j.ejmp.2020.12.009) (abstract)
Crystal-Melt Interface Kinetics and the Capillary Wave Dynamics of the Monolayer Confined Ice-Water Coexistence Lines, Z Liang and X Zhang and ST Lv and HT Liang and Y Yang, ACTA CHIMICA SINICA, 79, 108-118 (2021). (DOI: 10.6023/A20090423) (abstract)
Modified embedded-atom method interatomic potentials for Mg-Al-Ca and Mg-Al-Zn ternary systems, HS Jang and D Seol and BJ Lee, JOURNAL OF MAGNESIUM AND ALLOYS, 9, 317-335 (2021). (DOI: 10.1016/j.jma.2020.09.006) (abstract)
Nanofiber engineering of microporous polyimides through electrospinning: Influence of electrospinning parameters and salt addition, F Topuz and MA Abdulhamid and T Holtzl and G Szekely, MATERIALS & DESIGN, 198, 109280 (2021). (DOI: 10.1016/j.matdes.2020.109280) (abstract)
Understanding the sodium ion transport properties, deintercalation mechanism, and phase evolution of a Na2Mn2Si2O7 cathode by atomistic simulation, YT Xie and KS Dai and QY Wang and FP Gu and M Shui and J Shu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 1750-1758 (2021). (DOI: 10.1039/d0cp06529c) (abstract)
Polymer modelling unveils the roles of heterochromatin and nucleolar organizing regions in shaping 3D genome organization in Arabidopsis thaliana, M Di Stefano and HW Nutzmann and MA Marti-Renom and D Jost, NUCLEIC ACIDS RESEARCH, 49, 1840-1858 (2021). (DOI: 10.1093/nar/gkaa1275) (abstract)
Thermal conductivity of perfect and defective carbon nanotubes functionalized with carbene: a molecular dynamics study, SH Boroushak and S Ajori and R Ansari, MOLECULAR SIMULATION, 47, 354-362 (2021). (DOI: 10.1080/08927022.2021.1873322) (abstract)
Tunable Positive/Negative Young's Modulus in Graphene-Based Metamaterials, F Lin and Y Xiang and HS Shen, ADVANCED THEORY AND SIMULATIONS, 4, 2000130 (2021). (DOI: 10.1002/adts.202000130) (abstract)
Effect of stable stacking fault energy and crystal orientation on fracture behaviour of thin metallic single crystals, R Singh and DK Mahajan, PHILOSOPHICAL MAGAZINE, 101, 929-963 (2021). (DOI: 10.1080/14786435.2021.1873448) (abstract)
Phenomenology of the heating, melting and diffusion processes in Au nanoparticles, DS Bertoldi and EN Millan and AF Guillermet, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 1298-1307 (2021). (DOI: 10.1039/d0cp04442c) (abstract)
A force field for bio-polymers in ionic liquids (BILFF) - part 1: EMImOAc/water mixtures, E Roos and M Brehm, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 1242-1253 (2021). (DOI: 10.1039/d0cp04537c) (abstract)
The role of solute polarity on methanol-silica interfacial solvation: a molecular dynamics study, KZ Ren and YP Wang and SL Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 1092-1102 (2021). (DOI: 10.1039/d0cp04422a) (abstract)
The dependence of the boson peak on the thickness of Cu50Zr50 film metallic glasses, DD Li and H Chen and BY Qu and FB Zhang and RL Zhou and B Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 982-989 (2021). (DOI: 10.1039/d0cp05327a) (abstract)
Wertheim's thermodynamic perturbation theory with double-bond association and its application to colloid-linker mixtures, MP Howard and ZM Sherman and DJ Milliron and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 154, 024905 (2021). (DOI: 10.1063/5.0033413) (abstract)
Atomistic-scale insight into the polyethylene electrical breakdown: An eReaxFF molecular dynamics study, D Akbarian and K Ganeshan and WHH Woodward and J Moore and ACT van Duin, JOURNAL OF CHEMICAL PHYSICS, 154, 024904 (2021). (DOI: 10.1063/5.0033645) (abstract)
Ultrafast water evaporation through graphene membranes with subnanometer pores for desalination, XF Chen and YB Zhu and H Yu and JZ Liu and CD Easton and ZY Wang and YX Hu and ZL Xie and HA Wu and XW Zhang and D Li and HT Wang, JOURNAL OF MEMBRANE SCIENCE, 621, 118934 (2021). (DOI: 10.1016/j.memsci.2020.118934) (abstract)
Quantifying the High-Temperature Separation Behavior of Lamellar Interfaces in gamma-Titanium Aluminide Under Tensile Loading by Molecular Dynamics, H Ganesan and I Scheider and CJ Cyron, FRONTIERS IN MATERIALS, 7, 602567 (2021). (DOI: 10.3389/fmats.2020.602567) (abstract)
Fluorine patterning of graphene: effects of fluorine content and temperature, RD Yamaletdinov and YA Nikiforov and LG Bulusheva and AV Okotrub, NANOSCALE, 13, 1206-1212 (2021). (DOI: 10.1039/d0nr06325h) (abstract)
The hydrogen-bond configuration modulates the energy transfer efficiency in helical protein nanotubes, JL He and L Zhang and L Liu, NANOSCALE, 13, 991-999 (2021). (DOI: 10.1039/d0nr06031c) (abstract)
Examining the Hofmeister Series through Activation Energies: Water Diffusion in Aqueous Alkali-Halide Solutions, AK Borkowski and ZA Piskulich and WH Thompson, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 350-359 (2021). (DOI: 10.1021/acs.jpcb.0c09965) (abstract)
Universal Intrinsic Dynamics and Freezing of Water in Small Nanotubes, J Cobena-Reyes and M Sahimi, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 946-956 (2021). (DOI: 10.1021/acs.jpcc.0c08494) (abstract)
Mechanical Properties of a Single-Layer Diamane under Tension and Bending, YC Wu and JL Shao and ZQ Zheng and HF Zhan, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 915-922 (2021). (DOI: 10.1021/acs.jpcc.0c08172) (abstract)
Structural Phase Transformation in Amorphous Molybdenum Disulfide during Friction, YB Shi and JB Pu and LP Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 836-844 (2021). (DOI: 10.1021/acs.jpcc.0c06315) (abstract)
Searching for New Polymorphs by Epitaxial Growth, J Simbrunner and B Schrode and S Hofer and J Domke and T Fritz and R Forker and R Resel, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 618-626 (2021). (DOI: 10.1021/acs.jpcc.0c10021) (abstract)
Copper Deposition from Chloride-Containing Aqueous Solutions: Catalysis and the Role of the Water Structure, E Colombo and GD Belletti and S Fonseca and LMC Pinto and MF Juarez and R Nazmutdinov and E Santos and W Schmickler and P Quaino, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 1811-1818 (2021). (DOI: 10.1021/acs.jpcc.0c08825) (abstract)
Grain boundary-induced plasticity during thin film buckling, B Bertin and J Durinck and J Grilhe and J Colin, MECHANICS OF MATERIALS, 155, 103761 (2021). (DOI: 10.1016/j.mechmat.2021.103761) (abstract)
Formation of one-dimensional quantum crystals of molecular deuterium inside carbon nanotubes, C Cabrillo and R Fernandez-Perea and FJ Bermejo and L Chico and C Mondelli and MA Gonzalez and E Enciso and AM Benito and WK Maser, CARBON, 175, 141-154 (2021). (DOI: 10.1016/j.carbon.2020.12.067) (abstract)
Complexation of Mo in FLiNaK Molten Salt: Insight from Ab Initio Molecular Dynamics, AD Clark and WL Lee and AR Solano and TB Williams and GS Meyer and GJ Tait and B Battraw and SD Nickerson, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 211-218 (2021). (DOI: 10.1021/acs.jpcb.0c07354) (abstract)
AutoPas in ls1 mardyn: Massively parallel particle simulations with node-level auto-tuning*, S Seckler and F Gratl and M Heinen and J Vrabec and HJ Bungartz and P Neumann, JOURNAL OF COMPUTATIONAL SCIENCE, 50, 101296 (2021). (DOI: 10.1016/j.jocs.2020.101296) (abstract)
Structure of the simple harmonic-repulsive system in liquid and glassy states studied by the triple correlation function, VA Levashov and RE Ryltsev and NM Chtchelkatchev, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 025403 (2021). (DOI: 10.1088/1361-648X/abb516) (abstract)
Consistent evaluation of continuum scale properties of two-dimensional materials: a case study on graphene, SS Gandhi and PK Patra, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 025001 (2021). (DOI: 10.1088/1361-648X/abb9ba) (abstract)
Tunable ductility of a nano-network from few-layered graphene bonded with benzene: a molecular dynamics study, J Shi and JL Zhang and JX Ji and B Song, RSC ADVANCES, 11, 1794-1803 (2021). (DOI: 10.1039/d0ra09094h) (abstract)
Phase diagram of brittle fracture in the semi-grand-canonical ensemble, T Mulla and S Moeini and K Ioannidou and RJM Pellenq and FJ Ulm, PHYSICAL REVIEW E, 103, 013003 (2021). (DOI: 10.1103/PhysRevE.103.013003) (abstract)
Combined coarse-grained molecular dynamics and finite-element study of light-activated deformation of photoresponsive polymers, J Moon and H Chung and M Cho, PHYSICAL REVIEW E, 103, 012703 (2021). (DOI: 10.1103/PhysRevE.103.012703) (abstract)
Enabling simulations of helium bubble nucleation and growth: A strategy for interatomic potentials, XW Zhou and NC Bartelt and RB Sills, PHYSICAL REVIEW B, 103, 014108 (2021). (DOI: 10.1103/PhysRevB.103.014108) (abstract)
Nanoscale Simulations of Wear and Viscoelasticity of a Semi-Crystalline Polymer, R Vacher and AS de Wijn, TRIBOLOGY LETTERS, 69, 15 (2021). (DOI: 10.1007/s11249-020-01369-8) (abstract)
Molecular dynamics studies of the grain-size dependent hydrogen diffusion coefficient of nanograined Fe, XY Zhou and JH Zhu and HH Wu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 5842-5851 (2021). (DOI: 10.1016/j.ijhydene.2020.11.131) (abstract)
Efficient hydrogen storage in defective graphene and its mechanical stability: A combined density functional theory and molecular dynamics simulation study, GK Sunnardianto and G Bokas and A Hussein and C Walters and OA Moultos and P Dey, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 5485-5494 (2021). (DOI: 10.1016/j.ijhydene.2020.11.068) (abstract)
Enhancing the loading and swelling capacity of cellulose crystal through difunctional and multifunctional epoxy crosslinkers and the effects on the elasticity and plasticity: A computational study, AA Adeniyi and J Conradie and R Fukae and M Yoshimura and K Nishinari and OS Lawal, JOURNAL OF MOLECULAR STRUCTURE, 1228, 129436 (2021). (DOI: 10.1016/j.molstruc.2020.129436) (abstract)
Snap-through in Graphene Nanochannels: With Application to Fluidic Control, SP Jiao and MC Liu, ACS APPLIED MATERIALS & INTERFACES, 13, 1158-1168 (2021). (DOI: 10.1021/acsami.0c16468) (abstract)
Investigation on the Voltage Hysteresis of Mn3O4 for Lithium-Ion Battery Applications, YT Lee and CT Kuo and TR Yew, ACS APPLIED MATERIALS & INTERFACES, 13, 570-579 (2021). (DOI: 10.1021/acsami.0c18368) (abstract)
Material removal and surface evolution of single crystal silicon during ion beam polishing, H Xiao and YF Dai and J Duan and Y Tian and J Li, APPLIED SURFACE SCIENCE, 544, 148954 (2021). (DOI: 10.1016/j.apsusc.2021.148954) (abstract)
Computational characterization of thermal and mechanical properties of single and bilayer germanene nanoribbon, MH Rahman and EH Chowdhury and DA Redwan and S Hong, COMPUTATIONAL MATERIALS SCIENCE, 190, 110272 (2021). (DOI: 10.1016/j.commatsci.2020.110272) (abstract)
Swelling pressure of montmorillonite with multiple water layers at elevated temperatures and water pressures: A molecular dynamics study, YF Yang and R Qiao and YF Wang and SY Sun, APPLIED CLAY SCIENCE, 201, 105924 (2021). (DOI: 10.1016/j.clay.2020.105924) (abstract)
Molecular dynamics study of the effect of extended ingrain defects on grain growth kinetics in nanocrystalline copper, VV Dremov and PV Chirkov and AV Karavaev, SCIENTIFIC REPORTS, 11, 934 (2021). (DOI: 10.1038/s41598-020-79861-3) (abstract)
Efficient facilitated transport PETIM dendrimer-PVA-PEG/PTFE composite flat-bed membranes for selective removal of CO2, S Kunalan and K Dey and PK Roy and V Velachi and PK Maiti and K Palanivelu and N Jayaraman, JOURNAL OF MEMBRANE SCIENCE, 622, 119007 (2021). (DOI: 10.1016/j.memsci.2020.119007) (abstract)
Observation of Fundamental Mechanisms in Compression-Induced Phase Transformations Using Ultrafast X-ray Diffraction, MR Armstrong and HB Radousky and RA Austin and E Stavrou and HX Zong and GJ Ackland and S Brown and JC Crowhurst and AE Gleason and E Granados and P Grivickas and N Holtgrewe and HJ Lee and TT Li and S Lobanov and JT McKeown and B Nagler and I Nam and AJ Nelson and V Prakapenka and C Prescher and JD Roehling and NE Teslich and P Walter and AF Goncharov and JL Belof, JOM, 73, 2185-2193 (2021). (DOI: 10.1007/s11837-020-04535-4) (abstract)
Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials, J Nochebuena and S Naseem-Khan and GA Cisneros, WILEY INTERDISCIPLINARY REVIEWS- COMPUTATIONAL MOLECULAR SCIENCE, 11, e1515 (2021). (DOI: 10.1002/wcms.1515) (abstract)
Effects of Monovacancy on Thermal Properties of Bilayer Graphene Nanoribbons by Molecular Dynamics Simulations, M Yang and XL Zhang and H Zhang, JOURNAL OF THERMAL SCIENCE, 30, 1917-1924 (2021). (DOI: 10.1007/s11630-021-1412-9) (abstract)
Crumpling an elastoplastic thin sphere, HCF Chiang and LJ Chiu and HH Li and PY Hsiao and TM Hong, PHYSICAL REVIEW E, 103, 012209 (2021). (DOI: 10.1103/PhysRevE.103.012209) (abstract)
Interaction Models and Molecular Simulation Systems of Steel-Organic Friction Modifier Interfaces, A Pominov and J Muller-Hillebrand and J Trag and D Zahn, TRIBOLOGY LETTERS, 69, 14 (2021). (DOI: 10.1007/s11249-020-01384-9) (abstract)
Lubrication Performance of Hydrogenated Graphene on Diamond-Like Carbon Films Based on Molecular Dynamics Simulation, JH Li and Y Peng and XQ Tang and Q Xu and B Liu and LC Bai, TRIBOLOGY LETTERS, 69, 12 (2021). (DOI: 10.1007/s11249-020-01382-x) (abstract)
Development of an angular-dependent potential for radiation damage study in Fe-Si solutions, BY Zhang and Y Wang and JC Chen and JH Li and WS Lai, JOURNAL OF NUCLEAR MATERIALS, 545, 152643 (2021). (DOI: 10.1016/j.jnucmat.2020.152643) (abstract)
Radiation damage behavior of amorphous SiOC polymer-derived ceramics: the role of in situ formed free carbon, HF Gao and HJ Wang and M Niu and L Su, JOURNAL OF NUCLEAR MATERIALS, 545, 152652 (2021). (DOI: 10.1016/j.jnucmat.2020.152652) (abstract)
Hydration, Ion Distribution, and Ionic Network Formation in Sulfonated Poly(arylene ether sulfones), B Vondrasek and CY Wen and SF Cheng and JS Riffle and JJ Lesko, MACROMOLECULES, 54, 302-315 (2021). (DOI: 10.1021/acs.macromol.0c01855) (abstract)
Polymer-Mediated Adhesion: Nanoscale Surface Morphology and Failure Mechanisms, A Baggioli and M Casalegno and A David and M Pasquini and G Raos, MACROMOLECULES, 54, 195-202 (2021). (DOI: 10.1021/acs.macromol.0c02343) (abstract)
Conformational Properties of End-Grafted Bottlebrush Polymers, P Jungmann and T Kreer and JU Sommer and J Paturej, MACROMOLECULES, 54, 161-169 (2021). (DOI: 10.1021/acs.macromol.0c01586) (abstract)
Influence of Ionomer Loading and Substrate Wettability on the Morphology of Ionomer Thin Films Using Coarse-Grained Solvent Evaporation Simulations, T Mabuchi and SF Huang and T Tokumasu, MACROMOLECULES, 54, 115-125 (2021). (DOI: 10.1021/acs.macromol.0c01303) (abstract)
Mapping the Interfacial Chemistry and Structure of Partially Fluorinated Bottlebrush Polymers and Their Linear Analogues, AU Chowdhury and D Chang and YW Xu and KL Hong and BG Sumpter and JMY Carrillo and B Doughty, LANGMUIR, 37, 211-218 (2021). (DOI: 10.1021/acs.langmuir.0c02786) (abstract)
Effect of Loading on the Adhesion and Frictional Characteristics of Top Layer Articular Cartilage Nanoscale Contact: A Molecular Dynamics Study, A Chatterjee and DK Dubey and SK Sinha, LANGMUIR, 37, 46-62 (2021). (DOI: 10.1021/acs.langmuir.0c02283) (abstract)
A Quantum-Based Approach to Predict Primary Radiation Damage in Polymeric Networks, MP Kroonblawd and N Goldman and A Maiti and JP Lewicki, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17, 463-473 (2021). (DOI: 10.1021/acs.jctc.0c00967) (abstract)
Cu(II)-Glycerol-N-Ethylmorpholine Complex Stability Revealed by X-ray Spectroscopy, G La Penna and F Machetti and O Proux and G Rossi and F Stellato and S Morante, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 1483-1492 (2021). (DOI: 10.1021/acs.jpcc.0c08676) (abstract)
Unraveling the Hydroxide Ion Transportation Mechanism along the Surface of Two-Dimensional Layered Double Hydroxide Nanosheets, L Shi and ZX Ying and A Xu and YH Cheng, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 1240-1248 (2021). (DOI: 10.1021/acs.jpcc.0c09517) (abstract)
A finite-volume method for fluctuating dynamical density functional theory, A Russo and SP Perez and MA Duran-Olivencia and P Yatsyshin and JA Carrillo and S Kalliadasis, JOURNAL OF COMPUTATIONAL PHYSICS, 428, 109796 (2021). (DOI: 10.1016/j.jcp.2020.109796) (abstract)
The influence of CO2 and CH4 mixture on water wettability in organic rich shale nanopore Wei, W Yong and J Derksen and YF Zhou, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 87, 103746 (2021). (DOI: 10.1016/j.jngse.2020.103746) (abstract)
Hybrid diffusive-displacive helium outgassing in Cu/Nb multilayer composites, R Gao and MM Jin and QJ Li and KP So and LF Zhang and XP Wang and QF Fang and C Sun and L Shao and J Li, SCRIPTA MATERIALIA, 194, 113706 (2021). (DOI: 10.1016/j.scriptamat.2020.113706) (abstract)
Nonlinear vibration of a buckled/damaged BNC nanobeam transversally impacted by a high-speed C-60, J Shi and LK Yang and JH Shen and K Cai, SCIENTIFIC REPORTS, 11, 635 (2021). (DOI: 10.1038/s41598-020-80202-7) (abstract)
Heat diffusion-related damping process in a highly precise coarse- grained model for nonlinear motion of SWCNT, H Koh and S Chiashi and J Shiomi and S Maruyama, SCIENTIFIC REPORTS, 11, 563 (2021). (DOI: 10.1038/s41598-020-79200-6) (abstract)
Prediction of Bi2Te3-Sb2Te3 Interfacial Conductance and Superlattice Thermal Conductivity Using Molecular Dynamics Simulations, PR Chowdhury and JJ Shi and TL Feng and XL Ruan, ACS APPLIED MATERIALS & INTERFACES, 13, 4636-4642 (2021). (DOI: 10.1021/acsami.0c17851) (abstract)
Efficient Mechanical Stress Transfer in Multilayer Graphene with a Ladder-like Architecture, AP Sgouros and C Androulidakis and G Tsoukleri and G Kalosakas and N Delikoukos and S Signetti and NM Pugno and J Parthenios and C Galiotis and K Papagelis, ACS APPLIED MATERIALS & INTERFACES, 13, 4473-4484 (2021). (DOI: 10.1021/acsami.0c18774) (abstract)
Machine-Learning-Driven Simulations on Microstructure and Thermophysical Properties of MgCl2-KCl Eutectic, WS Liang and GM Lu and JG Yu, ACS APPLIED MATERIALS & INTERFACES, 13, 4034-4042 (2021). (DOI: 10.1021/acsami.0c20665) (abstract)
Microscopic dynamics of the evacuation phenomena in the context of the Social Force Model, FE Cornes and GA Frank and CO Dorso, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 568, 125744 (2021). (DOI: 10.1016/j.physa.2021.125744) (abstract)
Charge-polarized interfacial superlattices in marginally twisted hexagonal boron nitride, CR Woods and P Ares and H Nevison-Andrews and MJ Holwill and R Fabregas and F Guinea and AK Geim and KS Novoselov and NR Walet and L Fumagalli, NATURE COMMUNICATIONS, 12, 347 (2021). (DOI: 10.1038/s41467-020-20667-2) (abstract)
Selective filling of n-hexane in a tight nanopore, H Qu and A Rayabharam and XJ Wu and P Wang and YF Li and J Fagan and NR Aluru and YH Wang, NATURE COMMUNICATIONS, 12, 310 (2021). (DOI: 10.1038/s41467-020-20587-1) (abstract)
Electronically Driven 1D Cooperative Diffusion in a Simple Cubic Crystal, Y Wang and JJ Wang and A Hermann and C Liu and H Gao and E Tosatti and HT Wang and DY Xing and J Sun, PHYSICAL REVIEW X, 11, 011006 (2021). (DOI: 10.1103/PhysRevX.11.011006) (abstract)
Direct imaging of atomistic grain boundary migration, JK Wei and B Feng and R Ishikawa and T Yokoi and K Matsunaga and N Shibata and Y Ikuhara, NATURE MATERIALS, 20, 951-+ (2021). (DOI: 10.1038/s41563-020-00879-z) (abstract)
Effect of Amine Functionalization of MOF Adsorbents for Enhanced CO2 Capture and Separation: A Molecular Simulation Study, D Bahamon and W Anlu and S Builes and M Khaleel and LF Vega, FRONTIERS IN CHEMISTRY, 8, 574622 (2021). (DOI: 10.3389/fchem.2020.574622) (abstract)
A finite deformation gradient-enhanced damage model for nanoparticle/polymer nanocomposites: An atomistically-informed multiscale approach, B Arash and R Unger and W Exner and R Rolfes, COMPOSITE STRUCTURES, 258, 113211 (2021). (DOI: 10.1016/j.compstruct.2020.113211) (abstract)
Exploration of Sunflower Oil As a Renewable Biomass Source to Develop Scalable and Highly Effective Corrosion Inhibitors in a 15% HCl Medium at High Temperatures, A Farhadian and A Rahimi and N Safaei and A Shaabani and E Sadeh and M Abdouss and A Alavi, ACS APPLIED MATERIALS & INTERFACES, 13, 3119-3138 (2021). (DOI: 10.1021/acsami.0c18887) (abstract)
Toward Confined Carbyne with Tailored Properties, L Shi and R Senga and K Suenaga and H Kataura and T Saito and AP Paz and A Rubio and P Ayala and T Pichler, NANO LETTERS, 21, 1096-1101 (2021). (DOI: 10.1021/acs.nanolett.0c04482) (abstract)
Tensile deformation behavior of twist grain boundaries in CoCrFeMnNi high entropy alloy bicrystals, H Lee and M Shabani and GJ Pataky and F Abdeljawad, SCIENTIFIC REPORTS, 11, 428 (2021). (DOI: 10.1038/s41598-020-77487-z) (abstract)
The effective regulation of nanotwinning on the multichannel thermal transport in hybrid organic?inorganic halide perovskite, YF Gao and WB Ning and XL Zhang and YZ Liu and YG Zhou and DW Tang, NANO ENERGY, 82, 105747 (2021). (DOI: 10.1016/j.nanoen.2021.105747) (abstract)
Molecular dynamics simulations of uniaxial deformation of bimodal polyethylene melts, JH Song and JC Li and ZB Li, POLYMER, 213, 123210 (2021). (DOI: 10.1016/j.polymer.2020.123210) (abstract)
Molecular dynamics study of sintering of Al nanoparticles with/without organic coatings, JP Liu and MJ Wang and PG Liu and RC Sun and YX Yang and GW Zou, COMPUTATIONAL MATERIALS SCIENCE, 190, 110265 (2021). (DOI: 10.1016/j.commatsci.2020.110265) (abstract)
Fatigue-induced dynamic pull-in instability in electrically actuated microbeam resonators, S Zhang and J Zhang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 195, 106261 (2021). (DOI: 10.1016/j.ijmecsci.2020.106261) (abstract)
The effect of irradiation conditions on generation of defects and their clusters, II Novoselov and DI Savin and AV Yanilkin, JOURNAL OF NUCLEAR MATERIALS, 546, 152762 (2021). (DOI: 10.1016/j.jnucmat.2020.152762) (abstract)
CNT-sandwiched copper composites as super thermal conductors for heat management, PJ Wang and Q Cao and HP Wang and S Liu and YP Chen and Q Peng, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 128, 114557 (2021). (DOI: 10.1016/j.physe.2020.114557) (abstract)
Effect of voids on nanocrystalline gold ultrathin film, JL Liu and XF Fan and CZ Gu and YF Shi and DJ Singh and WT Zheng, COMPUTATIONAL MATERIALS SCIENCE, 189, 110255 (2021). (DOI: 10.1016/j.commatsci.2020.110255) (abstract)
An Atomistic Modelling Study of the Properties of Dislocation Loops in Zirconium, R Hulse and CP Race, JOURNAL OF NUCLEAR MATERIALS, 546, 152752 (2021). (DOI: 10.1016/j.jnucmat.2020.152752) (abstract)
Investigation on controlling diamond tool edge and wear by ultrasonic vibration, JS Wang and FZ Fang and XD Zhang and D De Simone, APPLIED ACOUSTICS, 176, 107896 (2021). (DOI: 10.1016/j.apacoust.2020.107896) (abstract)
Humidity effect on peeling of monolayer graphene and hexagonal boron nitride, J Tan and Y Wang and YF Guo, NANOTECHNOLOGY, 32, 025302 (2021). (DOI: 10.1088/1361-6528/abba97) (abstract)
Energy dissipation mechanism of commensurate graphene layers, ZL Huo and Y Chen and ZR Guo and TC Chang, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 64, 635-640 (2021). (DOI: 10.1007/s11431-020-1705-7) (abstract)
Penetration of a supersonic particle at the interface in a binary complex plasma, H Huang and M Schwabe and HM Thomas and AM Lipaev and CR Du, PHYSICAL REVIEW E, 103, 013205 (2021). (DOI: 10.1103/PhysRevE.103.013205) (abstract)
Head-on collision of binary nanodroplets on rough surfaces: Impact velocity dependent spreading dynamics, HR Ren and F Yang and C Li and C Deng, APPLIED SURFACE SCIENCE, 541, 148426 (2021). (DOI: 10.1016/j.apsusc.2020.148426) (abstract)
Effect of oxygen adsorption and oxidation on the strain state of Pd nanocrystals, B Mukherjee and A Flor and P Scardi, APPLIED SURFACE SCIENCE, 541, 148508 (2021). (DOI: 10.1016/j.apsusc.2020.148508) (abstract)
Nanospring from partly hydrogenated graphene ribbon: A molecular dynamics study, K Cai and X Li and J Shi and QH Qin, APPLIED SURFACE SCIENCE, 541, 148507 (2021). (DOI: 10.1016/j.apsusc.2020.148507) (abstract)
Thermal transport across Cu-Metal-Carbon nanotube interfaces enhanced by effective interfacial interaction, X Wang and XL Wang and Z Wang and YL Guo and YP Wang, CHEMICAL PHYSICS, 542, 111019 (2021). (DOI: 10.1016/j.chemphys.2020.111019) (abstract)
Computational study of elastic, structural stability and dynamics properties of penta-graphene membrane, JM De Sousa and AL Aguiar and EC Girao and AF Fonseca and AG Souza and DS Galvao, CHEMICAL PHYSICS, 542, 111052 (2021). (DOI: 10.1016/j.chemphys.2020.111052) (abstract)
Rate dependence and anisotropy of SiC response to ramp and wave-free quasi-isentropic compression, WH Li and EN Hahn and PS Branicio and XH Yao and XQ Zhang and B Feng and TC Germann, INTERNATIONAL JOURNAL OF PLASTICITY, 138, 102923 (2021). (DOI: 10.1016/j.ijplas.2020.102923) (abstract)
Nucleation pathways in barium silicate glasses, ME McKenzie and BH Deng and DC Van Hoesen and XS Xia and DE Baker and A Rezikyan and RE Youngman and KF Kelton, SCIENTIFIC REPORTS, 11, 69 (2021). (DOI: 10.1038/s41598-020-79749-2) (abstract)
Molecular dynamics study of dislocation-twin boundary interaction in titanium subjected to scratching, AI Dmitriev and AY Nikonov and AR Shugurov and AV Panin, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 800, 140327 (2021). (DOI: 10.1016/j.msea.2020.140327) (abstract)
Origins of structural and electronic transitions in disordered silicon, VL Deringer and N Bernstein and G Csanyi and C Ben Mahmoud and M Ceriotti and M Wilson and DA Drabold and SR Elliott, NATURE, 589, 59-+ (2021). (DOI: 10.1038/s41586-020-03072-z) (abstract)
Tunable mechanical behavior of graphene nanoribbon-metal composites fabricated through an electrocharge-assisted process, CM Shumeyko and XX Ge and CJ Klingshirn and L Salamanca-Riba and DP Cole, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 800 (2021). (abstract)
How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of heterogeneous ice nucleation, S Hussain and A Haji-Akbari, JOURNAL OF CHEMICAL PHYSICS, 154, 014108 (2021). (DOI: 10.1063/5.0026355) (abstract)
Crowding-induced interactions of ring polymers, G Chauhan and ML Simpson and SM Abel, SOFT MATTER, 17 (2021). (DOI: 10.1039/d0sm01847c) (abstract)
The squeeze strengthening effect on the rheological and microstructured behaviors of magnetorheological fluids: a molecular dynamics study, P Pei and YB Peng, SOFT MATTER, 17, 184-200 (2021). (DOI: 10.1039/d0sm01149e) (abstract)
High-performing composite membrane based on dopamine-functionalized graphene oxide incorporated two-dimensional MXene nanosheets for water purification, GY Zeng and QQ Lin and K Wei and YC Liu and SZ Zheng and YQ Zhan and SJ He and T Patra and YH Chiao, JOURNAL OF MATERIALS SCIENCE, 56, 6814-6829 (2021). (DOI: 10.1007/s10853-020-05746-5) (abstract)
Impact of chosen force fields and applied load on thin film lubrication, TD Ta and HD Ta and KA Tieu and BH Tran, FRICTION, 9, 1259-1274 (2021). (DOI: 10.1007/s40544-020-0464-2) (abstract)
Machine Learning Approach to Design High Entropy Alloys with Heterogeneous Grain Structures, L Li and BB Xie and QH Fang and J Li, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 52, 439-448 (2021). (DOI: 10.1007/s11661-020-06099-z) (abstract)
Continuum and molecular dynamics simulations of pore collapse in shocked beta-tetramethylene tetranitramine (beta-HMX) single crystals, CA Duarte and CY Li and BW Hamilton and A Strachan and M Koslowski, JOURNAL OF APPLIED PHYSICS, 129, 015904 (2021). (DOI: 10.1063/5.0025050) (abstract)
The buckling behavior of single-layer MoS2 sheets on silica substrates, Y Li and PJ Chen and H Liu and J Peng and N Luo, JOURNAL OF APPLIED PHYSICS, 129, 014302 (2021). (DOI: 10.1063/5.0030528) (abstract)
Hydration breaking and chemical ordering in a levitated NaCl solution droplet beyond the metastable zone width limit: evidence for the early stage of two-step nucleation, H Hwang and YC Cho and S Lee and YH Lee and S Kim and Y Kim and W Jo and P Duchstein and D Zahn and GW Lee, CHEMICAL SCIENCE, 12 (2021). (DOI: 10.1039/d0sc04817h) (abstract)
Transformation-induced plasticity in omega titanium, AH Zahiri and J Ombogo and TF Ma and P Chakraborty and L Cao, JOURNAL OF APPLIED PHYSICS, 129, 015105 (2021). (DOI: 10.1063/5.0035465) (abstract)
An embedded atom model for Ga-Pd systems: From intermetallic crystals to liquid alloys, T Wonglakhon and S Maisel and A Gorling and D Zahn, JOURNAL OF CHEMICAL PHYSICS, 154, 014109 (2021). (DOI: 10.1063/5.0031185) (abstract)
The effect of an electric field on ion separation and water desalination using molecular dynamics simulations, S Rikhtehgaran and LT Wille, JOURNAL OF MOLECULAR MODELING, 27, 21 (2021). (DOI: 10.1007/s00894-020-04642-8) (abstract)
Structure and flow properties of coal ash slag using ring statistics and molecular dynamics simulation: Role of CaO/Na2O in SiO2-Al2O3-CaO- Na2O, LF Gao and XC Liu and J Bai and LX Kong and ZQ Bai and W Li, CHEMICAL ENGINEERING SCIENCE, 231, 116285 (2021). (DOI: 10.1016/j.ces.2020.116285) (abstract)
How the oil recovery in deep oil reservoirs is affected by injected gas types: A molecular dynamics simulation study, TM Fang and SJ Li and YN Zhang and YL Su and YG Yan and J Zhang, CHEMICAL ENGINEERING SCIENCE, 231, 116286 (2021). (DOI: 10.1016/j.ces.2020.116286) (abstract)
Atomistic simulation of energetic displacement cascades near an Ni- graphene interface, H Huang and B Cai and H Li and XT Yuan and YN Jin, JOURNAL OF SUPERCRITICAL FLUIDS, 170, 105162 (2021). (DOI: 10.1016/j.supflu.2021.105162) (abstract)
Shockwave response of graphene aerogels: An all-atom simulation study, SP Patil and A Kulkarni and B Markert, COMPUTATIONAL MATERIALS SCIENCE, 189, 110252 (2021). (DOI: 10.1016/j.commatsci.2020.110252) (abstract)
Insight of molecular simulation to better assess deformation and failure of clay-rich rocks in compression and extension, LP Zhu and WQ Shen and JF Shao and MC He, INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES, 138, 104589 (2021). (DOI: 10.1016/j.ijrmms.2020.104589) (abstract)
Microscopic and Macroscopic Characterization of Grain Boundary Energy and Strength in Silicon Carbide via Machine-Learning Techniques, M Guziewski and DMD Zapiain and R Dingreville and SP Coleman, ACS APPLIED MATERIALS & INTERFACES, 13, 3311-3324 (2021). (DOI: 10.1021/acsami.0c15980) (abstract)
Polycrystalline Few-Layer Graphene as a Durable Anticorrosion Film for Copper, ZJ Zhao and TY Hou and NN Wu and SP Jiao and K Zhou and J Yin and JW Suk and X Cui and MF Zhang and SP Li and Y Qu and WG Xie and XB Li and CX Zhao and Y Fu and RD Hong and SS Guo and DQ Lin and WW Cai and WJ Mai and ZT Luo and YT Tian and Y Lai and YY Liu and L Colombo and YF Hao, NANO LETTERS, 21, 1161-1168 (2021). (DOI: 10.1021/acs.nanolett.0c04724) (abstract)
Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field, V Ponce and DE Galvez- Aranda and JM Seminario, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 597-606 (2021). (DOI: 10.1039/d0cp02851g) (abstract)
Cation interstitial diffusion in lead telluride and cadmium telluride studied by means of neural network potential based molecular dynamics simulations, M Minkowski and K Hummer and C Dellago, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 015901 (2021). (DOI: 10.1088/1361-648X/abb740) (abstract)
Pulling a folded polymer through a nanopore, B Ghosh and J Sarabadani and S Chaudhury and T Ala-Nissila, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 015101 (2021). (DOI: 10.1088/1361-648X/abb687) (abstract)
Interfacial molecular layering enhances specific heat of nanofluids: Evidence from molecular dynamics, I Carrillo-Berdugo and R Grau-Crespo and D Zorrilla and J Navas, JOURNAL OF MOLECULAR LIQUIDS, 325, 115217 (2021). (DOI: 10.1016/j.molliq.2020.115217) (abstract)
Domain Aggregation and Associated Pore Growth in Lipid Membranes, Y Liu and GJ Zou and HJ Gao, ACS NANO, 15, 604-613 (2021). (DOI: 10.1021/acsnano.0c06057) (abstract)
Precipitate strengthening in nanocrystalline Ti/Ta composites, J Li and SH Xu and FS Tan and Y Liu and QH Fang, PHILOSOPHICAL MAGAZINE LETTERS, 101, 115-122 (2021). (DOI: 10.1080/09500839.2020.1866220) (abstract)
Temperature and radiation effects on brittle versus ductile fracture behavior in miscible phase boundaries: insight from atomistic simulations, R Dingreville and EY Chen and C Deo, INTERNATIONAL JOURNAL OF FRACTURE, 228, 1-13 (2021). (DOI: 10.1007/s10704-020-00502-x) (abstract)
Effect of surface coupling agents on the mechanical behaviour of polypropylene/silica composites: a molecular dynamics study, QX Pei and V Sorkin and P Liu and YC Zhong and W Thitsartarn and CB He and YW Zhang, JOURNAL OF POLYMER RESEARCH, 28, 29 (2021). (DOI: 10.1007/s10965-020-02371-3) (abstract)
Simple and Broadly Applicable Definition of Shear Transformation Zones, D Richard and G Kapteijns and JA Giannini and ML Manning and E Lerner, PHYSICAL REVIEW LETTERS, 126, 015501 (2021). (DOI: 10.1103/PhysRevLett.126.015501) (abstract)
Using Diffuse Scattering to Observe X-Ray-Driven Nonthermal Melting, NJ Hartley and J Grenzer and L Huang and Y Inubushi and N Kamimura and K Katagiri and R Kodama and A Kon and W Lu and M Makita and T Matsuoka and S Nakajima and N Ozaki and T Pikuz and AV Rode and D Sagae and AK Schuster and K Tono and K Voigt and J Vorberger and T Yabuuchi and EE McBride and D Kraus, PHYSICAL REVIEW LETTERS, 126, 015703 (2021). (DOI: 10.1103/PhysRevLett.126.015703) (abstract)
Artificial Intelligence and QM/MM with a Polarizable Reactive Force Field for Next-Generation Electrocatalysts, S Naserifar and YL Chen and S Kwon and H Xiao and WA Goddard, MATTER, 4 (2021). (DOI: 10.1016/j.matt.2020.11.010) (abstract)
Humidity-Dependent Thermal Boundary Conductance Controls Heat Transport of Super-Insulating Nanofibrillar Foams, V Apostolopoulou-Kalkavoura and SQ Hu and N Lavoine and M Garg and M Linares and P Munier and I Zozoulenko and J Shiomi and L Bergstrom, MATTER, 4 (2021). (DOI: 10.1016/j.matt.2020.11.007) (abstract)
MXE: A package for simulating long-term diffusive mass transport phenomena in nanoscale systems, JP Mendez and M Ponga, COMPUTER PHYSICS COMMUNICATIONS, 260, 107315 (2021). (DOI: 10.1016/j.cpc.2020.107315) (abstract)
Molecular dynamics simulation and experimental investigation of tribological behavior of nanodiamonds in aqueous suspensions, R Mirzaamiri and S Akbarzadeh and S Ziaei-Rad and DG Shin and DE Kim, TRIBOLOGY INTERNATIONAL, 156, 106838 (2021). (DOI: 10.1016/j.triboint.2020.106838) (abstract)
Temperature dependent mechanical properties of graphene based carbon honeycombs under tension and compression, JB Hu and JX Zhou and AB Zhang and LJ Yi and J Wang, PHYSICS LETTERS A, 391, 127130 (2021). (DOI: 10.1016/j.physleta.2020.127130) (abstract)
Does Expanding or Contracting MgO Lattice Really Help with Corrosion Resistance of Mg Surface: Insights from Molecular Dynamics Simulations, C Zhang and X Li and S Wang and JS Wang and SJ Zhu and SK Guan, ACS OMEGA, 6, 1099-1107 (2021). (DOI: 10.1021/acsomega.0c03755) (abstract)
Structural and transport properties of TiO2-SiO2-mgO-CaO system through molecular dynamics simulations, HL Fan and RX Wang and HM Duan and DF Chen and ZF Xu, JOURNAL OF MOLECULAR LIQUIDS, 325, 115226 (2021). (DOI: 10.1016/j.molliq.2020.115226) (abstract)
From first to second order nonequilibrium phase transition in crystal- amorphous interface: Effects of spatial and kinetic constraints, YY Zhu and H Wang and LK Wu and M Li, JOURNAL OF ALLOYS AND COMPOUNDS, 850, 156841 (2021). (DOI: 10.1016/j.jallcom.2020.156841) (abstract)
Achieving pronounced beta-relaxations and improved plasticity in CuZr metallic glass, S Li and P Huang and F Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 850, 156774 (2021). (DOI: 10.1016/j.jallcom.2020.156774) (abstract)
Continuous water-water hydrogen bonding network across the rim of carbon nanotubes facilitating water transport for desalination, YQ Hou and M Wang and XY Chen and X Hou, NANO RESEARCH, 14, 2171-2178 (2021). (DOI: 10.1007/s12274-020-3173-2) (abstract)
The critical model size for simulating the structure-dynamics correlation in bulk metallic glasses, SJ Sun and PF Guan, SCIENCE CHINA-MATERIALS, 64, 1545-1555 (2021). (DOI: 10.1007/s40843-020-1537-y) (abstract)
Lipid-Composition-Mediated Forces Can Stabilize Tubular Assemblies of I-BAR Proteins, Z Jarin and AJ Pak and P Bassereau and GA Voth, BIOPHYSICAL JOURNAL, 120, 46-54 (2021). (DOI: 10.1016/j.bpj.2020.11.019) (abstract)
Calculations of uniaxial tensile strength of Al-Cu-Ni based metallic glasses using molecular dynamics simulations, A Shahzad and M Kashif and T Munir and MUN Martib and A Perveen and MG He and S Bashir, PHYSICA B-CONDENSED MATTER, 602, 412566 (2021). (DOI: 10.1016/j.physb.2020.412566) (abstract)
Does Thermal Percolation Exist in Graphene-Reinforced Polymer Composites? A Molecular Dynamics Answer, SH Chen and Q Liu and L Gorbatikh and D Seveno, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 1018-1028 (2021). (DOI: 10.1021/acs.jpcc.0c09249) (abstract)
Water-Mediated Attractive Interaction between Negatively Charged GO Nanosheets at the Air-Water Interface, YW Miao and K Chen and X Zhang and ZJ Xu and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 845-853 (2021). (DOI: 10.1021/acs.jpcc.0c07429) (abstract)
Rigidity theory of glass: Determining the onset temperature of topological constraints by molecular dynamics, YS Hu and ZG Liu and K Yang and NMA Krishnan and MM Smedskjaer and G Sant and M Bauchy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 554, 120614 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120614) (abstract)
Predicting the temperature dependence of self-diffusion behavior in Ni- Cr alloys via molecular dynamics, P Simonnin and DK Schreiber and KM Rosso, MATERIALS TODAY COMMUNICATIONS, 26, 101982 (2021). (DOI: 10.1016/j.mtcomm.2020.101982) (abstract)
Promoter-proximal CTCF binding promotes distal enhancer-dependent gene activation, N Kubo and H Ishii and X Xiong and S Bianco and F Meitinger and R Hu and JD Hocker and M Conte and D Gorkin and M Yu and B Li and JR Dixon and M Hu and M Nicodemi and HM Zhao and B Ren, NATURE STRUCTURAL & MOLECULAR BIOLOGY, 28, 152-+ (2021). (DOI: 10.1038/s41594-020-00539-5) (abstract)
Liquid Transport Through Nanoscale Porous Media with Strong Wettability, J Zhang and HQ Song and WY Zhu and JL Wang, TRANSPORT IN POROUS MEDIA, 140, 697-711 (2021). (DOI: 10.1007/s11242-020-01519-5) (abstract)
Molecular Dynamics Simulations of the pH-Dependent Adsorption of Doxorubicin on Carbon Quantum Dots, P Wolski, MOLECULAR PHARMACEUTICS, 18, 257-266 (2021). (DOI: 10.1021/acs.molpharmaceut.0c00895) (abstract)
Connecting molecular simulations and laboratory experiments for the study of time-resolved cation-exchange process in the interlayer of swelling clay minerals, E Tertre and B Dazas and A Asaad and E Ferrage and B Gregoire and F Hubert and A Delville and F Delay, APPLIED CLAY SCIENCE, 200, 105913 (2021). (DOI: 10.1016/j.clay.2020.105913) (abstract)
Molecular dynamics-based multiscale nonlinear vibrations of PMMA/CNT composite plates, JF Wang and JP Yang and LH Tam and W Zhang, MECHANICAL SYSTEMS AND SIGNAL PROCESSING, 153, 107530 (2021). (DOI: 10.1016/j.ymssp.2020.107530) (abstract)
Molecular insight into flow resistance of choline chloride/urea confined in ionic model nanoslits, YM Zhang and YJ You and QW Gao and C Zhang and SS Wang and Y Qin and YD Zhu and XH Lu, FLUID PHASE EQUILIBRIA, 533, 112934 (2021). (DOI: 10.1016/j.fluid.2020.112934) (abstract)
Understanding the Nanoconfinement Effect on the Ethanol-to-Propene Mechanism Catalyzed by Acidic ZSM-5 and FAU Zeolites, JB Yin and XX Guo and YX Sun and S Han and QG Li, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 310-334 (2021). (DOI: 10.1021/acs.jpcc.0c07614) (abstract)
Uncovering a Universal Molecular Mechanism of Salt Ion Adsorption at Solid/Water Interfaces, RP Misra and D Blankschtein, LANGMUIR, 37, 722-733 (2021). (DOI: 10.1021/acs.langmuir.0c02829) (abstract)
Grain boundary-mediated plasticity accommodating the cracking process in nanograined gold: In situ observations and simulations, XS Yang and SQ Yuan and H Fu and YJ Wang, SCRIPTA MATERIALIA, 194, 113693 (2021). (DOI: 10.1016/j.scriptamat.2020.113693) (abstract)
Self-strengthening biphasic nanoparticle assemblies with intrinsic catch bonds, KC Dansuk and S Keten, NATURE COMMUNICATIONS, 12, 85 (2021). (DOI: 10.1038/s41467-020-20344-4) (abstract)
Inter-granular fracture behaviour in bicrystalline boron nitride nanosheets using atomistic and continuum mechanics-based approaches, BB Sharma and A Parashar, JOURNAL OF MATERIALS SCIENCE, 56, 6235-6250 (2021). (DOI: 10.1007/s10853-020-05697-x) (abstract)
Theoretical and Experimental Design of Heavy Metal-Mopping Magnetic Nanoparticles, E Roma and P Corsi and M Willinger and NS Leitner and R Zirbs and E Reimhult and B Capone and T Gasperi, ACS APPLIED MATERIALS & INTERFACES, 13, 1386-1397 (2021). (DOI: 10.1021/acsami.0c17759) (abstract)
Atomic-scale friction along various scan paths starting at different points, PC Wei and P Gao and JL Yang and W Pu, MICROSYSTEM TECHNOLOGIES-MICRO-AND NANOSYSTEMS-INFORMATION STORAGE AND PROCESSING SYSTEMS, 27, 3421-3428 (2021). (DOI: 10.1007/s00542-020-05117-9) (abstract)
Structural Characteristics of CaO-SiO2-Al2O3-FeO Slag with Various FeO Contents Based on Molecular Dynamics Simulations, SF Ma and KJ Li and JL Zhang and CH Jiang and MM Sun and HT Li and ZM Wang and ZS Bi, JOM, 73, 1637-1645 (2021). (DOI: 10.1007/s11837-020-04511-y) (abstract)
A theoretical investigation into the cooperativity effect on the TNT melting point under external electric field, FD Ren and WJ Shi and DL Cao and YX Li and LL Liu and L Gao, JOURNAL OF MOLECULAR MODELING, 27, 4 (2021). (DOI: 10.1007/s00894-020-04624-w) (abstract)
Sub-to-supercritical properties and inhomogeneity of JP-10 using molecular dynamics simulation, YT Wang and SY Gong and L Li and GZ Liu, FUEL, 288, 119696 (2021). (DOI: 10.1016/j.fuel.2020.119696) (abstract)
Molecular insight of flow property for gas-water mixture (CO2/CH4-H2O) in shale organic matrix, L Zhang and QB Li and C Liu and Y Liu and SY Cai and SK Wang and QL Cheng, FUEL, 288, 119720 (2021). (DOI: 10.1016/j.fuel.2020.119720) (abstract)
Effects of applied mechanical strain on vacancy clustering in FCC Ni, SS Huang and HH Wen and Q Guo and B Wang and K Lai, JOURNAL OF NUCLEAR MATERIALS, 544, 152659 (2021). (DOI: 10.1016/j.jnucmat.2020.152659) (abstract)
Shear-coupled grain boundary migration in bicrystal Ni with metallic dopant segregation, J Li and XH Yang and P Wang, JOURNAL OF MATERIALS RESEARCH, 36, 775-783 (2021). (DOI: 10.1557/s43578-020-00030-3) (abstract)
Neutron diffraction discriminates between models for the nanoarchitecture of graphene sheets in glassy carbon, TB Shiell and DG McCulloch and JE Bradby and B Haberl and DR McKenzie, JOURNAL OF NON- CRYSTALLINE SOLIDS, 554, 120610 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120610) (abstract)
Electrochemical scissoring of disordered silicon-carbon composites for high-performance lithium storage, J Ryu and T Bok and SH Joo and S Yoo and G Song and SH Kim and S Choi and HY Jeong and MG Kim and SJ Kang and C Wang and SK Kwak and S Park, ENERGY STORAGE MATERIALS, 36, 139-146 (2021). (DOI: 10.1016/j.ensm.2020.12.023) (abstract)
Effects of hydrogen clusters on interface facilitated plasticity at semi-coherent bimetal interfaces, CJ Wang and ZR Liu and BN Yao and XF Kong and D Legut and RF Zhang and Y Deng, SCRIPTA MATERIALIA, 190, 63-68 (2021). (DOI: 10.1016/j.scriptamat.2020.08.031) (abstract)
Reduced thermal conductivity of supported and encased monolayer and bilayer MoS2, AJ Gabourie and SV Suryavanshi and AB Farimani and E Pop, 2D MATERIALS, 8, 011001 (2021). (DOI: 10.1088/2053-1583/aba4ed) (abstract)
Modelling dislocation-graphene interactions in a BCC Fe matrix by molecular dynamics simulations and gradient plasticity theory, F Shuang and KE Aifantis, APPLIED SURFACE SCIENCE, 535, 147602 (2021). (DOI: 10.1016/j.apsusc.2020.147602) (abstract)
Atomistic simulation of martensitic transformations induced by deformation of alpha-Fe single crystal during the mode-I fracture, Z Wang and XM Shi and XS Yang and WQ He and SQ Shi and XQ Ma, JOURNAL OF MATERIALS SCIENCE, 56, 2275-2295 (2021). (DOI: 10.1007/s10853-020-05401-z) (abstract)
Self-passivated nanoporous phosphorene as a membrane for water desalination, Y Pathania and Gaganpreet, DESALINATION, 497, 114777 (2021). (DOI: 10.1016/j.desal.2020.114777) (abstract)
Effect of abrasive size on nano abrasive machining for wurtzite GaN single crystal via molecular dynamics study, YQ Wang and J Guo, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 121, 105439 (2021). (DOI: 10.1016/j.mssp.2020.105439) (abstract)
Molecular dynamics study of the thermosensitive properties of poly (N-vinyl caprolactam) in water, M Camara and JF Xu and TJ Ding and WD Zhou and JS Sun and HL Liao and J Zhang, FLUID PHASE EQUILIBRIA, 527, 112831 (2021). (DOI: 10.1016/j.fluid.2020.112831) (abstract)
Investigation of vibration-assisted nano-grinding of gallium nitride via molecular dynamics, YH Huang and MC Wang and YX Xu and FL Zhu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 121, 105372 (2021). (DOI: 10.1016/j.mssp.2020.105372) (abstract)
Rendezvous algorithms for large-scale modeling and simulation, SJ Plimpton and C Knight, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 147, 184-195 (2021). (DOI: 10.1016/j.jpdc.2020.09.001) (abstract)
Nanostructural characteristics-mediated plastic behavior of Cu/Ag polycrystalline multilayered materials, Q Li and JY Zhang and J Sun and HY Tang and YG Zheng and HF Ye, PHYSICA SCRIPTA, 96, 015701 (2021). (DOI: 10.1088/1402-4896/abc382) (abstract)
Effects of B2O3 on the structure and properties of blast furnace slag by molecular dynamics simulation, ZS Bi and KJ Li and CH Jiang and JL Zhang and SF Ma and MM Sun and ZM Wang and HT Li, JOURNAL OF NON- CRYSTALLINE SOLIDS, 551, 120412 (2021). (DOI: 10.1016/j.jnoncrysol.2020.120412) (abstract)
Molecular dynamics for cooling rate dependence of solidification of aluminum nitride, K Liang and F Dong and G Wu and S Liu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 121, 105340 (2021). (DOI: 10.1016/j.mssp.2020.105340) (abstract)
Nanoscale thermal properties of carbon nanotubes/epoxy composites by atomistic simulations, SM Nejad and R Srivastava and FM Bellussi and HC Thielemann and P Asinari and M Fasano, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 159, 106588 (2021). (DOI: 10.1016/j.ijthermalsci.2020.106588) (abstract)
Molecular dynamics study of the effect of moisture and porosity on thermal conductivity of tobermorite 14 angstrom, SN Hong and CJ Yu and KC Ri and JM Han and BH Ri, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 159, 106537 (2021). (DOI: 10.1016/j.ijthermalsci.2020.106537) (abstract)
The role of non-equilibrium grain boundary in micro-deformation and failure mechanisms of Bicrystal structural tungsten, P Li and LS Wang and SL Yan and M Meng and YF Zhou and KM Xue, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 94, 105376 (2021). (DOI: 10.1016/j.ijrmhm.2020.105376) (abstract)
Frictional behaviors of diamond-like carbon films under water lubrication: A molecular dynamics study, H Chen and GG Zhang and ZB Lu and LC Bai, TRIBOLOGY INTERNATIONAL, 153, 106609 (2021). (DOI: 10.1016/j.triboint.2020.106609) (abstract)
Defects and grain boundary effects in MoS2: A molecular dynamics study, Z Islam and A Haque, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 148, 109669 (2021). (DOI: 10.1016/j.jpcs.2020.109669) (abstract)
Thermophysical properties of magnesium arsenide with atomistic simulation methods, SD Gunay, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 148, 109614 (2021). (DOI: 10.1016/j.jpcs.2020.109614) (abstract)
Molecular dynamics simulation on the cyclic deformation of magnesium single crystals, ZY Xing and HD Fan and J Tang and B Wang and GZ Kang, COMPUTATIONAL MATERIALS SCIENCE, 186, 110003 (2021). (DOI: 10.1016/j.commatsci.2020.110003) (abstract)
Molecular characterization of carbon dioxide, methane, and water adsorption in micropore space of kerogen matrix, L Chong and S Sanguinito and AL Goodman and EM Myshakin, FUEL, 283, 119254 (2021). (DOI: 10.1016/j.fuel.2020.119254) (abstract)
Formation of metal vacancy arrays in coalesced WS2 monolayer films, DR Hickey and DE Yilmaz and M Chubarov and S Bachu and TH Choudhury and LX Miao and CH Qian and JM Redwing and ACT van Duin and N Alem, 2D MATERIALS, 8, 011003 (2021). (DOI: 10.1088/2053-1583/abc905) (abstract)
A molecular dynamics study on the tensile characteristics of various metallic glass nanocomposites reinforced by Weyl semimetals three- dimensional graphene network, H Parsapour and S Ajori and R Ansari, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 85, 104104 (2021). (DOI: 10.1016/j.euromechsol.2020.104104) (abstract)
Sputtering of the beryllium tungsten alloy Be2W by deuterium atoms: molecular dynamics simulations using machine learned forces, L Chen and A Kaiser and M Probst and S Shermukhamedov, NUCLEAR FUSION, 61, 016031 (2021). (DOI: 10.1088/1741-4326/abc9f4) (abstract)
Molecular insights into shock responses of amorphous polyethylene, LJ Liao and XTY Wang and CG Huang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 29, 015008 (2021). (DOI: 10.1088/1361-651X/abcd89) (abstract)
Welding deformations of welded joints between 1D Ag nanowire connectors and 3D substrates: a molecular dynamics study, SY Luan and Q Zhao and CQ Gui and SJ Zhou, JAPANESE JOURNAL OF APPLIED PHYSICS, 60, 015004 (2021). (abstract)
Simultaneous improvement of plasticity and strength of metallic glasses by tailoring residual stress: Role of stress gradient on shear banding, L Zhao and DX Han and S Guan and XZ Lu and KC Chan and G Wang, MATERIALS & DESIGN, 197, 109246 (2021). (DOI: 10.1016/j.matdes.2020.109246) (abstract)
Thermal transport in amorphous graphene with varying structural quality, A Antidormi and L Colombo and S Roche, 2D MATERIALS, 8, 015028 (2021). (DOI: 10.1088/2053-1583/abc7f8) (abstract)
Ultimate impedance of coherent heat conduction in van der Waals graphene-MoS2 heterostructures, S Hu and S Ju and C Shao and J Guo and B Xu and M Ohnishi and J Shiomi, MATERIALS TODAY PHYSICS, 16, 100324 (2021). (DOI: 10.1016/j.mtphys.2020.100324) (abstract)
Radiation driven diffusion in gamma U-Mo, B Beeler and MWD Cooper and ZG Mei and D Schwen and YF Zhang, JOURNAL OF NUCLEAR MATERIALS, 543, 152568 (2021). (DOI: 10.1016/j.jnucmat.2020.152568) (abstract)
Review of peridynamic modelling of material failure and damage due to impact, M Isiet and I Miskovic and S Miskovic, INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 147, 103740 (2021). (DOI: 10.1016/j.ijimpeng.2020.103740) (abstract)
Numerical study of H-2, CH4, CO, O-2 and CO2 diffusion in water near the critical point with molecular dynamics simulation, X Zhao and H Jin and YN Chen and ZW Ge, COMPUTERS & MATHEMATICS WITH APPLICATIONS, 81, 759-771 (2021). (DOI: 10.1016/j.camwa.2019.11.012) (abstract)
Sensitivity of pore collapse heating to the melting temperature and shear viscosity of HMX, MP Kroonblawd and RA Austin, MECHANICS OF MATERIALS, 152, 103644 (2021). (DOI: 10.1016/j.mechmat.2020.103644) (abstract)
Effect of Cr Concentration on 1/2 < 111 > to < 100 > Dislocation Loop Transformation in Fe-Cr alloys, YX Zhang and ZQ Xiao and XM Bai, JOURNAL OF NUCLEAR MATERIALS, 543, 152592 (2021). (DOI: 10.1016/j.jnucmat.2020.152592) (abstract)
Theoretical and computational investigation on the radiation-induced point defects in cementite: Picosecond timescale, SM Zamzamian and SA Feghhi and M Samadfam, JOURNAL OF NUCLEAR MATERIALS, 543, 152582 (2021). (DOI: 10.1016/j.jnucmat.2020.152582) (abstract)
Interaction and thermal stability of carboxymethyl cellulose on alpha- Fe2O3(001) surface: ReaxFF molecular dynamics simulations study, B Saha and AS Patra and AK Mukherjee and I Paul, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 102, 107787 (2021). (DOI: 10.1016/j.jmgm.2020.107787) (abstract)
Tuning the Nonlinear Mechanical Anisotropy of Layered Crystals via Interlayer Twist, EL Gao and XZ Jia and LQ Shui and Z Liu, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 88, 011007 (2021). (DOI: 10.1115/1.4048647) (abstract)
Thermal coupling-decoupling mechanism of heat transfer across van der Waals interfaces in n-eicosane, Y Zeng and JJ Dong and JM Khodadadi, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 164, 120603 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2020.120603) (abstract)
Non-equilibrium molecular dynamics and continuum modelling of transient freezing of atomistic solids, F Font and W Micou and F Bresme, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 164, 120601 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2020.120601) (abstract)
Molecular dynamics simulations of energy accommodation between gases and polymers for ultra-low thermal conductivity insulation, TL Feng and A Rai and D Hun and SS Shrestha, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 164, 120459 (2021). (DOI: 10.1016/j.ijheatmasstransfer.2020.120459) (abstract)
Quantitative analysis of structure evolution of Zr-Cu amorphous alloys caused by cooling rates based on atomic bond proportion, W Zhao and JL Cheng and G Li, COMPUTATIONAL MATERIALS SCIENCE, 186, 110011 (2021). (DOI: 10.1016/j.commatsci.2020.110011) (abstract)
Effects of pre-strain on the nanoindentation behaviors of metallic glass studied by molecular dynamics simulations, D Zhao and B Zhu and SB Wang and YH Niu and LX Xu and HW Zhao, COMPUTATIONAL MATERIALS SCIENCE, 186, 110073 (2021). (DOI: 10.1016/j.commatsci.2020.110073) (abstract)
Physically inspired atom-centered symmetry functions for the construction of high dimensional neural network potential energy surfaces, KY Zhang and LC Yin and G Liu, COMPUTATIONAL MATERIALS SCIENCE, 186, 110071 (2021). (DOI: 10.1016/j.commatsci.2020.110071) (abstract)
Molecular dynamics simulation of the combination effect of the tip inclination and scratching direction on nanomachining of single crystal silicon, YD Yan and ZH Li and JS Jia and JQ Wang and YQ Geng, COMPUTATIONAL MATERIALS SCIENCE, 186, 110014 (2021). (DOI: 10.1016/j.commatsci.2020.110014) (abstract)
Probing fundamental deformation mechanisms and trends during decohesion across random high angle grain boundaries, JP Tavenner and CR Weinberger and SP Coleman and GJ Tucker, COMPUTATIONAL MATERIALS SCIENCE, 186, 110063 (2021). (DOI: 10.1016/j.commatsci.2020.110063) (abstract)
An MD study of the polymer-polymer adhesion via connector chains: some aspects of the competition between bulk dissipation in the interphase and pull-out of interface-connecting molecules, M Solar, COMPUTATIONAL MATERIALS SCIENCE, 186, 110048 (2021). (DOI: 10.1016/j.commatsci.2020.110048) (abstract)
Ligament size dependency of strain hardening and ductility in nanoporous gold, MH Saffarini and GZ Voyiadjis and CJ Ruestes and M Yaghoobi, COMPUTATIONAL MATERIALS SCIENCE, 186, 109920 (2021). (DOI: 10.1016/j.commatsci.2020.109920) (abstract)
From atomic-scale to mesoscale: A characterization of geopolymer composites using molecular dynamics and peridynamics simulations, MR Sadat and K Muralidharan and GN Frantziskonis and LY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 186, 110038 (2021). (DOI: 10.1016/j.commatsci.2020.110038) (abstract)
Molecular dynamics studies on formation of stacking fault tetrahedra in FCC metals, AK Panda and R Divakar and A Singh and R Thirumurugesan and P Parameswaran, COMPUTATIONAL MATERIALS SCIENCE, 186, 110017 (2021). (DOI: 10.1016/j.commatsci.2020.110017) (abstract)
Mechanical properties and thickness-determined fracture mode of hexagonal boron nitride nanosheets under nanoindentation simulations, Y Liu and YC Pan and DQ Yin and SF Song and LY Lin and MX Zhang and XL Qi and JY Yao, COMPUTATIONAL MATERIALS SCIENCE, 186, 110047 (2021). (DOI: 10.1016/j.commatsci.2020.110047) (abstract)
Behaviors of carbon atoms induced by friction in mechanical polishing of diamond, HZ Liu and WJ Zong and X Cheng, COMPUTATIONAL MATERIALS SCIENCE, 186, 110069 (2021). (DOI: 10.1016/j.commatsci.2020.110069) (abstract)
Nanoindentation of bio-inspired graphene/nickel nanocomposites: A molecular dynamics simulation, YL Huang and ZY Yang and ZX Lu, COMPUTATIONAL MATERIALS SCIENCE, 186, 109969 (2021). (DOI: 10.1016/j.commatsci.2020.109969) (abstract)
Molecular dynamics simulation analysis of helium cluster growth conditions under tungsten surfaces, AY Hamid and JZ Sun and HY Zhang and T Stirner, COMPUTATIONAL MATERIALS SCIENCE, 186, 109994 (2021). (DOI: 10.1016/j.commatsci.2020.109994) (abstract)
Molecular dynamics simulation of mechanical properties of intercalated GO/C-S-H nanocomposites, D Fan and ST Yang and M Saafi, COMPUTATIONAL MATERIALS SCIENCE, 186, 110012 (2021). (DOI: 10.1016/j.commatsci.2020.110012) (abstract)
A novel approach to generate glass-ceramics samples for molecular dynamics simulations, BH Deng and JT Harris, COMPUTATIONAL MATERIALS SCIENCE, 186, 110008 (2021). (DOI: 10.1016/j.commatsci.2020.110008) (abstract)
Tensile behavior of nanoporous polyethylene reinforced with carbon- based nanostructures, U Degirmenci and AS Erturk and MB Yurtalan and M Kirca, COMPUTATIONAL MATERIALS SCIENCE, 186, 109971 (2021). (DOI: 10.1016/j.commatsci.2020.109971) (abstract)
Simulation of main chain liquid crystalline polymers using a Gay- Berne/Lennard-Jones hybrid model, E Cuierrier and S Ebrahimi and O Couture and A Soldera, COMPUTATIONAL MATERIALS SCIENCE, 186, 110041 (2021). (DOI: 10.1016/j.commatsci.2020.110041) (abstract)
Local slip resistances in equal-molar MoNbTi multi-principal element alloy, SZ Xu and YQ Su and WR Jian and IJ Beyerlein, ACTA MATERIALIA, 202, 68-79 (2021). (DOI: 10.1016/j.actamat.2020.10.042) (abstract)
Dissecting functional degradation in NiTi shape memory alloys containing amorphous regions via atomistic simulations, WS Ko and WS Choi and GL Xu and PP Choi and Y Ikeda and B Grabowski, ACTA MATERIALIA, 202, 331-349 (2021). (DOI: 10.1016/j.actamat.2020.10.070) (abstract)
Contribution of oxygen functional groups in graphene to the mechanical and interfacial behaviour of nanocomposites: Molecular dynamics and micromechanics study, S Yang and H Shin and M Cho, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 189, 105972 (2021). (DOI: 10.1016/j.ijmecsci.2020.105972) (abstract)
Nanotwin-induced strengthening in silicon: A molecular dynamics study, H Nobarani and N Zhang and MA Zaeem, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 189, 105990 (2021). (DOI: 10.1016/j.ijmecsci.2020.105990) (abstract)
High- and low-entropy layers in solids behind shock and ramp compression waves, KV Khishchenko and AE Mayer, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 189, 105971 (2021). (DOI: 10.1016/j.ijmecsci.2020.105971) (abstract)
ADP potential for the Au-Rh system and its application in element segregation of nanoparticles, G Wang and YS Xu and P Qian and YJ Su, COMPUTATIONAL MATERIALS SCIENCE, 186, 110002 (2021). (DOI: 10.1016/j.commatsci.2020.110002) (abstract)
Molecular dynamics simulations on the scattering of heavy gases on the composite surfaces, S Yousefi-Nasab and J Safdari and J Karimi-Sabet and MH Mallah, VACUUM, 183, 109864 (2021). (DOI: 10.1016/j.vacuum.2020.109864) (abstract)
First-principles investigation of electrons' thermal excitations in UN, UAl2 and ThN, B Szpunar and JI Ranasinghe and L Malakkal and JA Szpunar, SOLID STATE COMMUNICATIONS, 323, 114131 (2021). (DOI: 10.1016/j.ssc.2020.114131) (abstract)
How fluorine minimizes density fluctuations of silica glass: Molecular dynamics study with machine-learning assisted force-matching potential, S Urata and N Nakamura and K Aiba and T Tada and H Hosono, MATERIALS & DESIGN, 197, 109210 (2021). (DOI: 10.1016/j.matdes.2020.109210) (abstract)
Crystal binding effects on neutron scattering and criticality in U-Mo fuels, AA Saltos and NJ Peters and KD Hammond, JOURNAL OF NUCLEAR MATERIALS, 543 (2021). (abstract)
Collision cascade effects near an edge dislocation dipole in alpha-Fe: Induced dislocation mobility and enhanced defect clustering, S Heredia- Avalos and CD Denton and JC Moreno-Marin and E Martinez and MJ Caturla, JOURNAL OF NUCLEAR MATERIALS, 543, 152459 (2021). (DOI: 10.1016/j.jnucmat.2020.152459) (abstract)
Molecular dynamics simulations of nanodroplet evaporation of refrigerants, XH Wu and Z Yang and YY Duan, INTERNATIONAL JOURNAL OF REFRIGERATION, 121, 243-252 (2021). (DOI: 10.1016/j.ijrefrig.2020.10.014) (abstract)
Anomalously enhanced thermal performance of carbon-nanotubes coated micro heat pipes, ECJ Ng and TC Kueh and X Wang and AK Soh and YM Hung, ENERGY, 214, 118909 (2021). (DOI: 10.1016/j.energy.2020.118909) (abstract)
Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles, S Fukuhara and KM Bal and EC Neyts and Y Shibuta, CARBON, 171, 806-813 (2021). (DOI: 10.1016/j.carbon.2020.09.059) (abstract)
A multiscale cohesive law for carbon fiber networks, W Schill and LJ Abbott and JB Haskins, CARBON, 171, 376-384 (2021). (DOI: 10.1016/j.carbon.2020.09.007) (abstract)
Piezoelectric response and failure behavior of cement paste under external loading, M Laanaiya and A Zaoui, CEMENT AND CONCRETE RESEARCH, 139, 106257 (2021). (DOI: 10.1016/j.cemconres.2020.106257) (abstract)
Pressure-induced phase transition of isoreticular MOFs: Mechanical instability due to ligand buckling, PH Ying and J Zhang and Z Zhong, MICROPOROUS AND MESOPOROUS MATERIALS, 312, 110765 (2021). (DOI: 10.1016/j.micromeso.2020.110765) (abstract)
Local Plastic Properties near Grain Boundary in Magnesium by Nanoindentation, K Sudo and D Matsunaka and H Somekawa, JOURNAL OF THE JAPAN INSTITUTE OF METALS AND MATERIALS, 85, 1-6 (2021). (DOI: 10.2320/jinstmet.JD202001) (abstract)
Characterisation of pyrolysis kinetics and detailed gas species formations of engineering polymers via reactive molecular dynamics (ReaxFF), TBY Chen and ACY Yuen and B Lin and L Liu and ALP Lo and QN Chan and J Zhang and SCP Cheung and GH Yeoh, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 153, 104931 (2021). (DOI: 10.1016/j.jaap.2020.104931) (abstract)
Wetting behavior of metakaolinite on the basal surfaces - Molecular dynamics study, RP Chen and XY Liu and W Yang and Z Xia and X Kang and A Lushnikova, COMPUTERS AND GEOTECHNICS, 129, 103863 (2021). (DOI: 10.1016/j.compgeo.2020.103863) (abstract)
Interfacial adhesion mechanism between organic polymer coating and hydrating cement paste, NK Ilango and P Gujar and AK Nagesh and A Alex and P Ghosh, CEMENT & CONCRETE COMPOSITES, 115, 103856 (2021). (DOI: 10.1016/j.cemconcomp.2020.103856) (abstract)
Nonequilibrium Molecular Dynamics Simulations of Coal Ash, S Yu and RZ Chu and X Li and GG Wu and XL Meng, ENERGIES, 14, 11 (2021). (DOI: 10.3390/en14010011) (abstract)
Molecular Simulation and Statistical Learning Methods toward Predicting Drug-Polymer Amorphous Solid Dispersion Miscibility, Stability, and Formulation Design, DM Walden and Y Bundey and A Jagarapu and V Antontsev and K Chakravarty and J Varshney, MOLECULES, 26, 182 (2021). (DOI: 10.3390/molecules26010182) (abstract)
TiCl4 Dissolved in Ionic Liquid Mixtures from Ab Initio Molecular Dynamics Simulations, L Esser and R Macchieraldo and R Elfgen and M Sieland and BM Smarsly and B Kirchner, MOLECULES, 26, 79 (2021). (DOI: 10.3390/molecules26010079) (abstract)
Effect of Temperature on the Deformation Behavior of Copper Nickel Alloys under Sliding, SJ Eder and PG Grutzmacher and MR Ripoll and D Dini and C Gachot, MATERIALS, 14, 60 (2021). (DOI: 10.3390/ma14010060) (abstract)
Molecular dynamics investigation on the composition separation of binary organic mixture in a double-walled T-shaped carbon nanotube separator, XH Nie and L Zhao and Y Zhu and X Chen and S Deng, JOURNAL OF MOLECULAR LIQUIDS, 321, 114498 (2021). (DOI: 10.1016/j.molliq.2020.114498) (abstract)
Dispersion relation of square lattice waves in a two-dimensional binary complex plasma, ZC Fu and A Zampetaki and H Huang and CR Du, PHYSICS OF PLASMAS, 28, 014502 (2021). (DOI: 10.1063/5.0026106) (abstract)
Capsid opening enables genome release of iflaviruses, K Skubnik and L Sukenik and D Buchta and T Fuzik and M Prochazkova and J Moravcova and L Smerdova and A Pridal and R Vacha and P Plevka, SCIENCE ADVANCES, 7, eabd7130 (2021). (DOI: 10.1126/sciadv.abd7130) (abstract)
A molecular dynamics simulation on self-healing behavior based on disulfide bond exchange reactions, XR Zheng and H Yang and YG Sun and YQ Zhang and YF Guo, POLYMER, 212, 123111 (2021). (DOI: 10.1016/j.polymer.2020.123111) (abstract)
Molecular dynamics study of the shock response of polyurea, M Manav and M Ortiz, POLYMER, 212, 123109 (2021). (DOI: 10.1016/j.polymer.2020.123109) (abstract)
POOL BOILING ON DEFECTIVE GRAPHENE-COATED SURFACES: A MOLECULAR DYNAMICS STUDY, J Min and ZX Guo, JOURNAL OF ENHANCED HEAT TRANSFER, 28, 85-99 (2021). (DOI: 10.1615/JEnhHeatTransf.2020037002) (abstract)
Nanothermodynamic Description and Molecular Simulation of a Single- Phase Fluid in a Slit Pore, O Galteland and D Bedeaux and S Kjelstrup, NANOMATERIALS, 11, 165 (2021). (DOI: 10.3390/nano11010165) (abstract)
Investigation of Coalescence-Induced Droplet Jumping on Mixed- Wettability Superhydrophobic Surfaces, MJ Liao and LQ Duan, PROCESSES, 9, 142 (2021). (DOI: 10.3390/pr9010142) (abstract)
Interaction of Migrating Twin Boundaries with Obstacles in Magnesium, A Ostapovets and K Kushnir and K Mathis and F Siska, METALS, 11, 154 (2021). (DOI: 10.3390/met11010154) (abstract)
On the Size Effect of Additives in Amorphous Shape Memory Polymers, EM Zirdehi and H Dumlu and G Eggeler and F Varnik, MATERIALS, 14, 327 (2021). (DOI: 10.3390/ma14020327) (abstract)
Rounding Out the Understanding of ACD Toxicity with the Discovery of Cyclic Forms of Actin Oligomers, H Smith and N Pinkerton and DB Heisler and E Kudryashova and AR Hall and KR Karch and A Norris and V Wysocki and M Sotomayor and E Reisler and D Vavylonis and DS Kudryashov, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 22, 718 (2021). (DOI: 10.3390/ijms22020718) (abstract)
Atomistic simulation of the effect of the dissolution and adsorption of hydrogen atoms on the fracture of alpha-Fe single crystal under tensile load, Z Wang and XM Shi and XS Yang and WQ He and SQ Shi and XQ Ma, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 1347-1361 (2021). (DOI: 10.1016/j.ijhydene.2020.09.216) (abstract)
Micromechanics of Void Nucleation and Early Growth at Incoherent Precipitates: Lattice-Trapped and Dislocation-Mediated Delamination Modes, QQ Zhao and BL Boyce and RB Sills, CRYSTALS, 11, 45 (2021). (DOI: 10.3390/cryst11010045) (abstract)
Machine Learning Based Prediction of Nanoscale Ice Adhesion on Rough Surfaces, S Ringdahl and SB Xiao and JY He and ZL Zhang, COATINGS, 11, 33 (2021). (DOI: 10.3390/coatings11010033) (abstract)
Adsorption of Pharmaceuticals onto Smectite Clay Minerals: A Combined Experimental and Theoretical Study, G Corbin and E Vulliet and B Lanson and A Rimola and P Mignon, MINERALS, 11, 62 (2021). (DOI: 10.3390/min11010062) (abstract)
Cooling under Applied Stress Rejuvenates Amorphous Alloys and Enhances Their Ductility, NV Priezjev, METALS, 11, 67 (2021). (DOI: 10.3390/met11010067) (abstract)
Numerical investigation of mechanical properties of aluminum-copper alloys at nanoscale, S Mojumder and MSH Thakur and M Islam and M Mahboob and M Motalab, JOURNAL OF NANOPARTICLE RESEARCH, 23, 3 (2021). (DOI: 10.1007/s11051-020-05137-6) (abstract)
Oxygen Permeation Resistances and Routes in Nanoscale Ionomer Thin Film on Platinum Surface, LH Fan and Y Wang and K Jiao, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 168, 014511 (2021). (DOI: 10.1149/1945-7111/abdd7d) (abstract)
How Does van der Waals Confinement Enhance Phonon Transport?*, XX Yu and DK Ma and CC Deng and X Wan and M An and H Meng and XB Li and XM Huang and N Yang, CHINESE PHYSICS LETTERS, 38, 014401 (2021). (DOI: 10.1088/0256-307X/38/1/014401) (abstract)
Computational and Experimental Approaches to Investigate Lipid Nanoparticles as Drug and Gene Delivery Systems, C Chan and S Du and YZ Dong and XL Cheng, CURRENT TOPICS IN MEDICINAL CHEMISTRY, 21, 92-114 (2021). (DOI: 10.2174/1568026620666201126162945) (abstract)
Arbitrary flow boundary conditions in smoothed dissipative particle dynamics: A generalized virtual rheometer, N Moreno and M Ellero, PHYSICS OF FLUIDS, 33, 012006 (2021). (DOI: 10.1063/5.0035936) (abstract)
Dynamic Crossover in Metallic Glass Nanoparticles*, S Zhang and WH Wang and PF Guan, CHINESE PHYSICS LETTERS, 38, 016802 (2021). (DOI: 10.1088/0256-307X/38/1/016802) (abstract)
Extending the resolution limits of nanoshape imprint lithography using molecular dynamics of polymer crosslinking, A Cherala and PN Pandya and KM Liechti and SV Sreenivasan, MICROSYSTEMS & NANOENGINEERING, 7, 13 (2021). (DOI: 10.1038/s41378-020-00225-y) (abstract)
Towards Efficient Short-Range Pair Interaction on Sunway Many-Core Architecture, JS Chen and H An and WT Han and Z Lin and X Liu, JOURNAL OF COMPUTER SCIENCE AND TECHNOLOGY, 36, 123-139 (2021). (DOI: 10.1007/s11390-020-9826-z) (abstract)
Coalescence of Al droplet impacting on a melt surface, M Yan and T Li and PR Zheng and F Chen and YY Jiang and H Li, RESULTS IN PHYSICS, 20, 103733 (2021). (DOI: 10.1016/j.rinp.2020.103733) (abstract)
Effects of Nb concentration and temperature on generalized stacking fault energy of Zr-Nb alloys by molecular dynamics simulations, HL Wang and RJ Pan and AT Tang and J She and XX Mi and L Wu and J Tan, MATERIALS RESEARCH EXPRESS, 8, 016540 (2021). (DOI: 10.1088/2053-1591/abde13) (abstract)
Effect of Chloride and Sulfate in the Immobilization of Cs-137 in C-S-H Gel, E Duque-Redondo and K Yamada and H Manzano, JOURNAL OF ADVANCED CONCRETE TECHNOLOGY, 19, 95-105 (2021). (DOI: 10.3151/jact.19.95) (abstract)
MONTE CARLO CALCULATION OF THERMODYNAMIC AND STRUCTURAL CHARACTERISTICS OF LIQUID HYDROCARBONS, AV Teplukhin, JOURNAL OF STRUCTURAL CHEMISTRY, 62, 70-82 (2021). (DOI: 10.1134/S002247662101008X) (abstract)
Grain-Boundary Sliding in Ice I-h: Tribology and Rheology at the Nanoscale, ID Ribeiro and M de Koning, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 627-634 (2021). (DOI: 10.1021/acs.jpcc.0c10032) (abstract)
Edge length-dependent interlayer friction of graphene, HW Zhang and YW Li and JF Qu and JN Zhang, RSC ADVANCES, 11, 328-334 (2021). (DOI: 10.1039/d0ra08457c) (abstract)
Molecular dynamics simulation of effect of temperature on Cu nanoparticles agglomeration of nanofluids, JT Wang and ZW Li and YT Jia and BB Wang and ZM Xu, JOURNAL OF NANOPARTICLE RESEARCH, 23, 28 (2021). (DOI: 10.1007/s11051-020-05131-y) (abstract)
Multi-particle molecular dynamics simulation: shell thickness effects on sintering process of Cu-Ag core-shell nanoparticles, SZ Li and Y Liu and FL Sun and HY Fang, JOURNAL OF NANOPARTICLE RESEARCH, 23, 6 (2021). (DOI: 10.1007/s11051-021-05144-1) (abstract)
On the first step in zinc deposition - A case of nonlinear coupling with the solvent, P Quaino and E Colombo and F Juarez and E Santos and G Belletti and A Gross and W Schmickler, ELECTROCHEMISTRY COMMUNICATIONS, 122, 106876 (2021). (DOI: 10.1016/j.elecom.2020.106876) (abstract)
Particle-based simulation of cold spray: Influence of oxide layer on impact process, AA Hemeda and C Zhang and XY Hu and D Fukuda and D Cote and IM Nault and A Nardi and VK Champagne and Y Ma and JW Palko, ADDITIVE MANUFACTURING, 37, 101517 (2021). (DOI: 10.1016/j.addma.2020.101517) (abstract)
On the mechanical properties of atomic and 3D printed zeolite-templated carbon nanotube networks, RS Ambekar and EF Oliveira and B Kushwaha and V Pal and LD Machado and SM Sajadi and RH Baughman and PM Ajayan and AK Roy and DS Galvao and CS Tiwary, ADDITIVE MANUFACTURING, 37, 101628 (2021). (DOI: 10.1016/j.addma.2020.101628) (abstract)
Gaining insights on high-temperature thermal conductivity and structure of oxide melts through experimental and molecular dynamics simulation study, J Yang and Y Kim and I Sohn, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 10, 268-281 (2021). (DOI: 10.1016/j.jmrt.2020.12.028) (abstract)
The role of entrance functionalization in carbon nanotube-based nanofluidic systems: An intrinsic challenge, R Tao and X Gao and DW Lin and YX Chen and YK Jin and XB Chen and SH Yao and PB Huang and J Zhang and ZG Li, PHYSICS OF FLUIDS, 33, 012015 (2021). (DOI: 10.1063/5.0037208) (abstract)
WebNet: A biomateriomic three-dimensional spider web neural net, EL Buehler and I Su and MJ Buehler, EXTREME MECHANICS LETTERS, 42, 101034 (2021). (DOI: 10.1016/j.eml.2020.101034) (abstract)
Adsorption of Cs+ Ion into Di- and Tri-Octahedral Vermiculites as Demonstrated by Classical Molecular Dynamics Simulation, A Takeuchi, MATERIALS TRANSACTIONS, 62, 469-478 (2021). (DOI: 10.2320/matertrans.MT-M2020274) (abstract)
Local Stress Field in Wafer Thinning Simulations with Phase Space Averaging, MC Wang and YH Huang and JM Li and L Xu and FL Zhu, CMC- COMPUTERS MATERIALS & CONTINUA, 68, 743-759 (2021). (DOI: 10.32604/cmc.2021.016372) (abstract)
Cyclic Plasticity of CoCrFeMnNi High-Entropy Alloy (HEA): A Molecular Dynamics Simulation, X Du and XC Lu and SY Shuang and ZW Wang and QL Xiong and GZ Kang and X Zhang, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 13, 2150006 (2021). (DOI: 10.1142/S175882512150006X) (abstract)
Modeling the Effect of External Electric Fields on the Dynamics of a Confined Water Nano-Droplet, M Kargar and A Lohrasebi, JOURNAL OF NANO RESEARCH, 67, 89-96 (2021). (DOI: 10.4028/www.scientific.net/JNanoR.67.89) (abstract)
The Local Rearrangement of Tension Deformation in AlSi Amorphous Alloy: A Molecular Dynamics Study, Y Li and HY Liang and YZ She and YL Wang, MATERIALS TRANSACTIONS, 62, 642-646 (2021). (DOI: 10.2320/matertrans.MT-M2020351) (abstract)
Theoretical Prediction of Grain Boundary Segregation Using Nano- Polycrystalline Grain Boundary Model, K Ito and H Sawada and S Ogata, MATERIALS TRANSACTIONS, 62, 575-581 (2021). (DOI: 10.2320/matertrans.MT-M2020352) (abstract)
Molecular Simulation of Electrode-Solution Interfaces, L Scalfi and M Salanne and B Rotenberg, ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 72, 72, 189-212 (2021). (DOI: 10.1146/annurev- physchem-090519-024042 physchem-090519-024042) (abstract)
Small-scale effects on the piezopotential properties of tapered gallium nitride nanowires: The synergy between surface and flexoelectric effects, J Zhang, NANO ENERGY, 79, 105489 (2021). (DOI: 10.1016/j.nanoen.2020.105489) (abstract)
Investigations into the role of non-bond interaction on gelation mechanism of silk fibroin hydrogel, XW Jiang and L Zheng and HH Wu and J Zhang, MATHEMATICAL BIOSCIENCES AND ENGINEERING, 18, 4071-4083 (2021). (DOI: 10.3934/mbe.2021204) (abstract)
Structural change of damaged polyethylene by beta-decay of substituted tritium using reactive force field, HL Li and S Fujiwara and H Nakamura and T Mizuguchi and A Nakata and T Miyazaki and S Saito, JAPANESE JOURNAL OF APPLIED PHYSICS, 60, SAAB06 (2021). (DOI: 10.35848/1347-4065/abbdc8) (abstract)
alpha-Helical Antimicrobial Peptide Encapsulation and Release from Boron Nitride Nanotubes: A Computational Study, MZ Dehaghani and F Yousefi and B Bagheri and F Seid and AH Mashhadzadeh and N Rabiee and P Zarrintaj and E Mostafavi and MR Saeb and YC Kim, INTERNATIONAL JOURNAL OF NANOMEDICINE, 16, 4277-4288 (2021). (DOI: 10.2147/IJN.S313855) (abstract)
Simulation of Elastic and Fatigue Properties of Epoxy/SiO2 Particle Composites through Molecular Dynamics, GG Zhao and JZ Chen and Y Lv and XY Zhang and L Huang, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 128, 339-357 (2021). (DOI: 10.32604/cmes.2021.015388) (abstract)
NUMERICAL MODELING OF HEAT TRANSFER AND BINDING BEHAVIOR ACROSS THE INTERFACE BETWEEN EPOXY AND GRAPHENE IN THERMAL INTERFACE MATERIALS, Y Wang, HEAT TRANSFER RESEARCH, 52, 1-11 (2021). (abstract)
ACCURATE AND EFFICIENT SPLITTING METHODS FOR DISSIPATIVE PARTICLE DYNAMICS, XC Shang, SIAM JOURNAL ON SCIENTIFIC COMPUTING, 43, A1929-A1949 (2021). (DOI: 10.1137/20M1336230) (abstract)
Segregation of Carbon in alpha-Fe Symmetrical Tilt Grain Boundaries Studied by First-Principles Based Interatomic Potential, TD Pham and TQ Nguyen and T Terai and Y Shibutani and M Sugiyama and K Sato, MATERIALS TRANSACTIONS, 62, 1057-1063 (2021). (DOI: 10.2320/matertrans.MT-M2021054) (abstract)
Predicting lanthanide coordination structures in solution with molecular simulation, DC Cantu, RARE-EARTH ELEMENT BIOCHEMISTRY: CHARACTERIZATION AND APPLICATIONS OF LANTHANIDE-BINDING BIOMOLECULES, 651, 193-233 (2021). (DOI: 10.1016/bs.mie.2021.02.002) (abstract)
Application of Molecular Dynamics Calculations to Elucidation of the Mechanism of Hydrogen-Induced Crack Initiation in Fracture Toughness Tests Using Tempered Martensitic Steels, K Matsubara, TETSU TO HAGANE- JOURNAL OF THE IRON AND STEEL INSTITUTE OF JAPAN, 107, 48-58 (2021). (DOI: 10.2355/tetsutohagane.TETSU-2021-043) (abstract)
Application of Grain Boundary Segregation Prediction Using a Nano- Polycrystalline Grain Boundary Model to Transition Metal Solute Elements: Prediction of Grain Boundary Segregation of Mn and Cr in bcc- Fe Polycrystals, K Ito and Y Tanaka and H Sawada, JOURNAL OF THE JAPAN INSTITUTE OF METALS AND MATERIALS, 85, 421-429 (2021). (DOI: 10.2320/jinstmet.J2021034) (abstract)
VISCOELASTIC MODULI OF HOMOGENEOUS FERROFLUIDS, R Peredo-Ortiz and KM Martinez and M Hernandez-Contreras, ROMANIAN JOURNAL OF PHYSICS, 66, 610 (2021). (abstract)
A NOVEL DESIGN OF PERISTALTIC CARBON NANO PUMP AND AN ANALYSIS OF HELIUM FLOW, MG Gunay and U Kemerli, MATERIALI IN TEHNOLOGIJE, 55, 877-883 (2021). (DOI: 10.17222/mit.2021.246) (abstract)
Modeling the mechanical properties of nanoparticles: a review, J Amodeo and L Pizzagalli, COMPTES RENDUS PHYSIQUE, 22, 35-66 (2021). (DOI: 10.5802/crphys.70) (abstract)
Shear-coupled migration of grain boundaries: the key missing link in the mechanical behavior of small-grained metals?, R Gautier and A Rajabzadeh and M Larranaga and N Combe and F Mompiou and M Legros, COMPTES RENDUS PHYSIQUE, 22, 19-34 (2021). (DOI: 10.5802/crphys.52) (abstract)
The core structure of screw dislocations with 001 Burgers vector inMg(2)SiO(4) olivine, S Mahendran and P Carrez and P Cordier, COMPTES RENDUS PHYSIQUE, 22, 7-18 (2021). (DOI: 10.5802/crphys.27) (abstract)
Stability of a Crystal at Temperatures below the Temperature of the End Point of the Melting Line: Molecular Dynamics Simulation, VG Baidakov and SP Protsenko, HIGH TEMPERATURE, 59, 62-65 (2021). (DOI: 10.1134/S0018151X20060048) (abstract)
From Cyclopentasilane to Thin-Film Transistors, M Gerwig and AS Ali and D Neubert and S Polster and U Bohme and G Franze and M Rosenkranz and A Popov and I Ponomarev and MPM Jank and C Viehweger and E Brendler and L Frey and P Kroll and E Kroke, ADVANCED ELECTRONIC MATERIALS, 7, 2000422 (2021). (DOI: 10.1002/aelm.202000422) (abstract)
Computational Screening of the Physical Properties of Water-in-Salt Electrolytes, T Mendez-Morales and ZJ Li and M Salanne, BATTERIES & SUPERCAPS, 4, 646-652 (2021). (DOI: 10.1002/batt.202000237) (abstract)
Effect of temperature on the evolution dynamics of voids in dynamic fracture of single crystal iron: a molecular dynamics study, S Rawat and S Chaturvedi, PHILOSOPHICAL MAGAZINE, 101, 657-672 (2021). (DOI: 10.1080/14786435.2020.1862429) (abstract)
Tyrosine phosphorylation regulates hnRNPA2 granule protein partitioning and reduces neurodegeneration, VH Ryan and TM Perdikari and MT Naik and CF Saueressig and J Lins and GL Dignon and J Mittal and AC Hart and NL Fawzi, EMBO JOURNAL, 40, e105001 (2021). (DOI: 10.15252/embj.2020105001) (abstract)
Micellization through complexation of oppositely charged diblock copolymers: Effects of composition, polymer architecture, salt of different valency, and thermoresponsive block, C Gioldasis and LN Gergidis and C Vlahos, JOURNAL OF POLYMER SCIENCE, 59, 191-204 (2021). (DOI: 10.1002/pol.20200754) (abstract)
Effect of esterification crosslinking on interfacial heat transfer between graphene and phase change material, L Cao and YJ Liu and D Zhang, COMPOSITE INTERFACES, 28, 1121-1135 (2021). (DOI: 10.1080/09276440.2020.1863179) (abstract)
QMCube (QM(3)): An all-purpose suite for multiscale QM/MM calculations, S Marti, JOURNAL OF COMPUTATIONAL CHEMISTRY, 42, 447-457 (2021). (DOI: 10.1002/jcc.26465) (abstract)
Dissipative particle dynamics simulations of end-cross-linked nanogels, V Lenzi and MMD Ramos and LSA Marques, MOLECULAR SIMULATION, 47, 27-36 (2021). (DOI: 10.1080/08927022.2020.1859111) (abstract)
Crystallisation competition between cubic and hexagonal ice structures: molecular-dynamics insight, MR Ghaani and M Bernardi and NJ English, MOLECULAR SIMULATION, 47, 18-26 (2021). (DOI: 10.1080/08927022.2020.1859110) (abstract)
Accelerating Heterogeneous Multiscale Simulations of Advanced Materials Properties with Graph-Based Clustering, M Vassaux and K Gopalakrishnan and RC Sinclair and RA Richardson and PV Coveney, ADVANCED THEORY AND SIMULATIONS, 4, 2000234 (2021). (DOI: 10.1002/adts.202000234) (abstract)
Molecular-weight and cooling-rate dependence of polymer thermodynamics in molecular dynamics simulation, YC Wang and JF Zhang and MH Chiu and JH Li and CY Jui and TH Yang and WJ Lee, POLYMER JOURNAL, 53, 455-462 (2021). (DOI: 10.1038/s41428-020-00443-1) (abstract)
A theoretical insight into hydrogen clustering at defects in Ni, S He and MN Popov and W Ecker and R Pippan and VI Razumovskiy, PHILOSOPHICAL MAGAZINE LETTERS, 101, 68-78 (2021). (DOI: 10.1080/09500839.2020.1851054) (abstract)
Study on the interfacial thermal resistance between CNTs and Al with a TTM-MD model, LY Ren and QF Chen, MOLECULAR PHYSICS, 119, e1851417 (2021). (DOI: 10.1080/00268976.2020.1851417) (abstract)
Multiscale study of the dynamic friction coefficient due to asperity plowing, JQ Hu and HX Song and S Sandfeld and XM Liu and YG Wei, FRICTION, 9, 822-839 (2021). (DOI: 10.1007/s40544-020-0438-4) (abstract)
Identifying the Bottleneck for Heat Transport in Metal-Organic Frameworks, S Wieser and T Kamencek and JP Durholt and R Schmid and N Bedoya-Martinez and E Zojer, ADVANCED THEORY AND SIMULATIONS, 4, 2000211 (2021). (DOI: 10.1002/adts.202000211) (abstract)
NanoMaterialsCAD: Flexible Software for the Design of Nanostructures, G Nikoulis and P Grammatikopoulos and S Steinhauer and J Kioseoglou, ADVANCED THEORY AND SIMULATIONS, 4, 2000232 (2021). (DOI: 10.1002/adts.202000232) (abstract)
Simulation of Phase-Change-Memory and Thermoelectric Materials using Machine-Learned Interatomic Potentials: Sb2Te3, K Konstantinou and J Mavracic and FC Mocanu and SR Elliott, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 258, 2000416 (2021). (DOI: 10.1002/pssb.202000416) (abstract)
Superhierarchical Inorganic/Organic Nanocomposites Exhibiting Simultaneous Ultrahigh Dielectric Energy Density and High Efficiency, BC Luo and ZH Shen and ZM Cai and EK Tian and Y Yao and BW Li and A Kursumovic and JL MacManus-Driscoll and LT Li and LQ Chen and XH Wang, ADVANCED FUNCTIONAL MATERIALS, 31, 2007994 (2021). (DOI: 10.1002/adfm.202007994) (abstract)
RSM and MD-a roughness predictive model and simulation comparison of monocrystalline optical grade silicon, LN Abdulkadir and K Abou-El- Hossein and PB Odedeyi and MM Liman and AI Jumare, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 112, 437-451 (2021). (DOI: 10.1007/s00170-020-06277-8) (abstract)
Evolution of microstructural deformation mechanisms under equal-channel angular extrusion loading conditions: a molecular dynamics case study of single crystal titanium, S Rawat and N Mitra, PHILOSOPHICAL MAGAZINE, 101, 435-449 (2021). (DOI: 10.1080/14786435.2020.1844331) (abstract)
Cross-section effect on mechanics of nonlocal beams, L Li and RM Lin and YJ Hu, ARCHIVE OF APPLIED MECHANICS, 91, 1541-1556 (2021). (DOI: 10.1007/s00419-020-01839-4) (abstract)
CFD-DEM modelling of biofilm streamer oscillations and their cohesive failure in fluid flow, YQ Xia and PG Jayathilake and BW Li and P Zuliani and JJ Chen, BIOTECHNOLOGY AND BIOENGINEERING, 118, 918-929 (2021). (DOI: 10.1002/bit.27619) (abstract)
Molecular dynamics performance for coronavirus simulation by C, N, O, and S atoms implementation dreiding force field: drug delivery atomic interaction in contact with metallic Fe, Al, and steel, A Karimipour and A Amini and M Nouri and A D'Orazio and R Sabetvand and M Hekmatifar and A Marjani and QV Bach, COMPUTATIONAL PARTICLE MECHANICS, 8, 737-749 (2021). (DOI: 10.1007/s40571-020-00367-w) (abstract)
Atomistic modeling approach to the thermodynamics of sodium silicate glasses, PCM Fossati and TA Mellan and N Kuganathan and WE Lee, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 1331-1344 (2021). (DOI: 10.1111/jace.17549) (abstract)
Structural and transport properties for the superionic conductors AgI and RbAg4I5 through molecular dynamic simulation, EI Vivas and DP Lara and GM Alvaro, IONICS, 27, 781-788 (2021). (DOI: 10.1007/s11581-020-03819-8) (abstract)
Molecular Dynamics Study on the Effects of Metal Cations on Microscale Interfacial Properties of Oil-Water-Surfactant System, LJ Sun and KS Zhang and QY Zhao and YH Gu and CJ Zhou and WX Wang and DW Jing, TRANSPORT IN POROUS MEDIA, 140, 629-642 (2021). (DOI: 10.1007/s11242-020-01501-1) (abstract)
Predicting radiation damage in beryllium, YR Than and RW Grimes, PHILOSOPHICAL MAGAZINE, 101, 306-325 (2021). (DOI: 10.1080/14786435.2020.1834636) (abstract)
Pressure effect on structure and properties of rapidly cooled Mg70Zn30 alloy, LL Zhou and YF Mo and ZA Tian and FZ Li and XL Xie and RS Liu, JOURNAL OF MATERIALS SCIENCE, 56, 4420-4432 (2021). (DOI: 10.1007/s10853-020-05505-6) (abstract)
Stable and metastable structures and their energetics of asymmetric tilt grain boundaries in MgO: a simulated annealing approach, T Yokoi and Y Kondo and K Ikawa and A Nakamura and K Matsunaga, JOURNAL OF MATERIALS SCIENCE, 56, 3183-3196 (2021). (DOI: 10.1007/s10853-020-05488-4) (abstract)
Molecular dynamics simulation-based study of creep-ratcheting behavior of nanocrystalline aluminum, PN Babu and CS Becquart and S Pal, APPLIED NANOSCIENCE, 11, 565-581 (2021). (DOI: 10.1007/s13204-020-01595-5) (abstract)
Molecular dynamics simulations of helium migration, diffusion behavior of helium bubbles, and melting point of single crystal in bulk gamma- Fe, L Wan and SG Ma and RJ Zhang and XZ Cao and SX Jin and XQ Ye and T Gao, INDIAN JOURNAL OF PHYSICS, 95, 2375-2385 (2021). (DOI: 10.1007/s12648-020-01914-0) (abstract)
Structure and Dynamics of Supercooled Liquid Ge2Sb2Te5 from Machine- Learning-Driven Simulations, YX Zhou and HY Zhang and VL Deringer and W Zhang, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 15, 2000403 (2021). (DOI: 10.1002/pssr.202000403) (abstract)
Molecular thermodynamic understanding of transport behavior of CO2 at the ionic liquids-electrode interface, YL Wang and C Qian and F Huo and BH Xu and HY He and SJ Zhang, AICHE JOURNAL, 67, e17060 (2021). (DOI: 10.1002/aic.17060) (abstract)
Karamelo: an open source parallel C plus plus package for the material point method, A de Vaucorbeil and VP Nguyen and C Nguyen-Thanh, COMPUTATIONAL PARTICLE MECHANICS, 8, 767-789 (2021). (DOI: 10.1007/s40571-020-00369-8) (abstract)
Highly CO(2)Selective Metal-Organic Framework Membranes with Favorable Coulombic Effect, DS Chiou and HJ Yu and TH Hung and Q Lyu and CK Chang and JS Lee and LC Lin and DY Kang, ADVANCED FUNCTIONAL MATERIALS, 31, 2006924 (2021). (DOI: 10.1002/adfm.202006924) (abstract)
Molecular Dynamics Simulation of a Superhydrophobic Cellulose Derivative Targeted for Eco-Friendly Packaging Material, SQ Fernandes and CMR Madhuranthakam, MACROMOLECULAR THEORY AND SIMULATIONS, 30, 2000056 (2021). (DOI: 10.1002/mats.202000056) (abstract)
A review of advancements in coarse-grained molecular dynamics simulations, SY Joshi and SA Deshmukh, MOLECULAR SIMULATION, 47, 786-803 (2021). (DOI: 10.1080/08927022.2020.1828583) (abstract)
A new phase transformation route for the formation of metastable beta- Zr, XL An and KY An and H Zhang and XQ Ou and S Ni and M Song, JOURNAL OF MATERIALS SCIENCE, 56, 2672-2683 (2021). (DOI: 10.1007/s10853-020-05387-8) (abstract)
Atomistic insights into metal hardening, LA Zepeda-Ruiz and A Stukowski and T Oppelstrup and N Bertin and NR Barton and R Freitas and VV Bulatov, NATURE MATERIALS, 20, 315-+ (2021). (DOI: 10.1038/s41563-020-00815-1) (abstract)
Stress-Structure Relationship of the Reversible Associating Polymer Network under Start-up Shear Flow, AQ Liu and LJ Liu and WS Xu and XL Xu and JZ Chen and LJ An, CHINESE JOURNAL OF POLYMER SCIENCE, 39, 387-396 (2021). (DOI: 10.1007/s10118-020-2487-6) (abstract)
Residue of Corncob Gasification as Electrode of Supercapacitors: An Experimental and Theoretical Study, DC Martinez-Casillas and I Mascorro-Gutierrez and ML Betancourt-Mendiola and G Palestino and E Quiroga-Gonzalez and JE Pascoe-Sussoni and A Guillen-Lopez and J Muniz and AK Cuentas-Gallegos, WASTE AND BIOMASS VALORIZATION, 12, 4123-4140 (2021). (DOI: 10.1007/s12649-020-01248-2) (abstract)
Combined Molecular Dynamics Simulation and Rouse Model Analysis of Static and Dynamic Properties of Unentangled Polymer Melts with Different Chain Architectures, P Yao and LK Feng and HX Guo, CHINESE JOURNAL OF POLYMER SCIENCE, 39, 512-524 (2021). (DOI: 10.1007/s10118-020-2489-4) (abstract)
Effect of the Nanoparticle Functionalization on the Cavitation and Crazing Process in the Polymer Nanocomposites, YL Luo and TT Li and B Li and XL Chen and ZY Luo and YY Gao and LQ Zhang, CHINESE JOURNAL OF POLYMER SCIENCE, 39, 249-257 (2021). (DOI: 10.1007/s10118-020-2488-5) (abstract)
Structure and vibrations of cerium in silica glass from molecular dynamics simulations, Y Tian and W Han and XD Yuan and DX Hu and WG Zheng and QH Zhu and F Wang, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 208-217 (2021). (DOI: 10.1111/jace.17453) (abstract)
DEM simulations of polydisperse media: efficient contact detection applied to investigate the quasi-static limit, T Shire and KJ Hanley and K Stratford, COMPUTATIONAL PARTICLE MECHANICS, 8, 653-663 (2021). (DOI: 10.1007/s40571-020-00361-2) (abstract)
Atomic and micro-structure features of nanoporous aluminosilicate glasses from reactive molecular dynamics simulations, TS Mahadevan and JC Du, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 229-242 (2021). (DOI: 10.1111/jace.17465) (abstract)
A computational study of water inUiO-66Zr-MOFs: Diffusion, hydrogen bonding network, and confinement effect, SS Wang and GB Zhou and YH Sun and LL Huang, AICHE JOURNAL, 67, e17035 (2021). (DOI: 10.1002/aic.17035) (abstract)
Insight into the combustion mechanism of nitroglycerin/nano-aluminum composite materials, Y Zhao and Z Mei and FQ Zhao and SY Xu and XH Ju, STRUCTURAL CHEMISTRY, 32, 387-394 (2021). (DOI: 10.1007/s11224-020-01640-7) (abstract)
Atomic rheology analysis of the external magnetic field effects on nanofluid in non-ideal microchannel via molecular dynamic method, YZ Zheng and XZ Zhang and M Nouri and A Amini and A Karimipour and M Hekmatifar and R Sabetvand and Q Ngooyen and A Karimipour, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 143, 1655-1663 (2021). (DOI: 10.1007/s10973-020-10191-2) (abstract)
On the advanced integral equation theory description of dense Yukawa one-component plasma liquids, FL Castello and P Tolias, CONTRIBUTIONS TO PLASMA PHYSICS, 61, e202000105 (2021). (DOI: 10.1002/ctpp.202000105) (abstract)
The influences of migration behaviors on annihilation of point defects trapped into grain boundaries in Tungsten, WH He and LF Zhou and X Gao and D Wang and TL Shen and ZG Wang and DY Yang and YH Li and JT Liu and ZY Liu, JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 58, 218-225 (2021). (DOI: 10.1080/00223131.2020.1817809) (abstract)
Movement pattern of an ellipsoidal nanoparticle confined between solid surfaces: Theoretical model and molecular dynamics simulation, JQ Shi and XZ Zhu and K Sun and L Fang, FRICTION, 9, 1098-1109 (2021). (DOI: 10.1007/s40544-020-0402-2) (abstract)
Understanding thermal expansion of pressurized silica glass using topological pruning of ring structures, YJ Yang and H Tokunaga and K Hayashi and M Ono and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 104, 114-127 (2021). (DOI: 10.1111/jace.17430) (abstract)
ILC1 drive intestinal epithelial and matrix remodelling, GM Jowett and MDA Norman and TTL Yu and PR Arevalo and D Hoogland and ST Lust and E Read and E Hamrud and NJ Walters and U Niazi and MWH Chung and D Marciano and OS Omer and T Zabinski and D Danovi and GM Lord and J Hilborn and ND Evans and CA Dreiss and L Bozec and OP Oommen and CD Lorenz and RMP da Silva and JF Neves and E Gentleman, NATURE MATERIALS, 20, 250-+ (2021). (DOI: 10.1038/s41563-020-0783-8) (abstract)
Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far, AT Celebi and SH Jamali and A Bardow and TJH Vlugt and OA Moultos, MOLECULAR SIMULATION, 47, 831-845 (2021). (DOI: 10.1080/08927022.2020.1810685) (abstract)
Progress and challenges in self-healing cementitious materials, CA Fernandez and M Correa and MT Nguyen and KA Rod and GL Dai and L Cosimbescu and R Rousseau and VA Glezakou, JOURNAL OF MATERIALS SCIENCE, 56, 201-230 (2021). (DOI: 10.1007/s10853-020-05164-7) (abstract)
Effect of defect guided out-of-plane deformations on the mechanical properties of graphene, TC Sagar and V Chinthapenta and MF Horstemeyer, FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 29, 83-99 (2021). (DOI: 10.1080/1536383X.2020.1813720) (abstract)
SulfonylPIM-1: A diverse separation membrane with dilation resistance, DM Anstine and NF Mendez and CM Colina, AICHE JOURNAL, 67, e17006 (2021). (DOI: 10.1002/aic.17006) (abstract)
Exploring rotation-translation coupling for a confined asymmetric rotor using molecular dynamics simulations: the case of the water molecule trapped inside a rare gas matrix, C Wespiser and P Ayotte and A Soldera, MOLECULAR SIMULATION, 47, 942-949 (2021). (DOI: 10.1080/08927022.2020.1807019) (abstract)
Study on phase transformation in cutting Ni-base superalloy based on molecular dynamics method, ZP Hao and ZZ Lou and YH Fan, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 235, 2065-2086 (2021). (DOI: 10.1177/0954406220951240) (abstract)
EMD analysis on the impact of temperature, volume fraction and molecular weight on the thermal conductivity of water-based nanofluids, SR Krishnan and VNN Namboothiri, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 146, 1525-1537 (2021). (DOI: 10.1007/s10973-020-10134-x) (abstract)
SAMPL7 TrimerTrip host-guest binding poses and binding affinities from spherical-coordinates-biased simulations, ZX Sun, JOURNAL OF COMPUTER- AIDED MOLECULAR DESIGN, 35, 105-115 (2021). (DOI: 10.1007/s10822-020-00335-9) (abstract)
Lithium and sodium ion binding in nanostructured carbon composites, DG Kizzire and AM Richter and DP Harper and DJ Keffer, MOLECULAR SIMULATION, 47, 878-887 (2021). (DOI: 10.1080/08927022.2020.1800689) (abstract)
Structural modifications of soda-lime silicate glasses using femtosecond pulse-laser irradiation, S Locker and JA Clark and SK Sundaram, INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE, 12, 25-35 (2021). (DOI: 10.1111/ijag.15823) (abstract)
Visualization of the flat electronic band in twisted bilayer graphene near the magic angle twist, MIB Utama and RJ Koch and K Lee and N Leconte and HY Li and SH Zhao and LL Jiang and JY Zhu and K Watanabe and T Taniguchi and PD Ashby and A Weber-Bargioni and A Zettl and C Jozwiak and J Jung and E Rotenberg and A Bostwick and F Wang, NATURE PHYSICS, 17, 184-+ (2021). (DOI: 10.1038/s41567-020-0974-x) (abstract)
Molecular dynamics simulation of grain size effect on friction and wear of nanocrystalline zirconium, KH Zhu and XY Zhang and XL Yuan and G Li and PD Ren, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART J-JOURNAL OF ENGINEERING TRIBOLOGY, 235, 1211-1221 (2021). (DOI: 10.1177/1350650120945079) (abstract)
Melting of alkane nanocrystals: towards a representation of polyethylene, A Shamloo and D Rodrigue and A Soldera, MOLECULAR SIMULATION, 47, 900-904 (2021). (DOI: 10.1080/08927022.2020.1797020) (abstract)
Relationship between contact size and static friction: An approach for rigid crystalline surfaces, H Chen and XL Gao, FRICTION, 9, 502-512 (2021). (DOI: 10.1007/s40544-019-0352-9) (abstract)
Investigating the effect of flow direction on suffusion and its impacts on gap-graded granular soils, H Xiong and ZY Yin and JD Zhao and Y Yang, ACTA GEOTECHNICA, 16, 399-419 (2021). (DOI: 10.1007/s11440-020-01012-9) (abstract)
Atomic-scale simulation of hugoniot relations and energy dissipation of polyurea under high-speed shock, KL Yao and DY Chu and T Li and ZL Liu and BH Guo and J Xu and Z Zhuang, ENGINEERING COMPUTATIONS, 38, 1209-1225 (2021). (DOI: 10.1108/EC-10-2019-0482) (abstract)
Molecular dynamics study of anisotropic behaviours of water droplet on textured surfaces with various energies, WY Ding and D Han and JZ Zhang and QM Ma and XY Li and JC Zhang and XY Wang, MOLECULAR PHYSICS, 119 (2021). (DOI: 10.1080/00268976.2020.1785028) (abstract)
Evidence for protein misfolding in the presence of nanoplastics, O Holloczki, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 121, e26372 (2021). (DOI: 10.1002/qua.26372) (abstract)
Orientation-Dependent Morphology and Evolution of Interfacial Dislocation Networks in Ni-Based Single-Crystal Superalloys: A Molecular Dynamics Simulation, B Chen and WP Wu and MX Chen, ACTA MECHANICA SOLIDA SINICA, 34, 79-90 (2021). (DOI: 10.1007/s10338-020-00172-1) (abstract)
Review of the Frenkel-Ladd technique for computing free energies of crystalline solids, RKR Addula and SK Veesam and SN Punnathanam, MOLECULAR SIMULATION, 47, 824-830 (2021). (DOI: 10.1080/08927022.2020.1775221) (abstract)
Deep convolutional neural network aided optimization for cold spray 3D simulation based on molecular dynamics, ZX Cheng and H Wang and GR Liu, JOURNAL OF INTELLIGENT MANUFACTURING, 32, 1009-1023 (2021). (DOI: 10.1007/s10845-020-01599-6) (abstract)
Which is better? Experimental and simulation analyses of the chemical modification of carbon nanotubes to improve their dispersion in water, I Montes-Zavala and EO Castrejon-Gonzalez and V Rico-Ramirez and E Perez and DA Santamaria-Razo and JA Gonzalez-Calderon, JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY, 42, 1338-1349 (2021). (DOI: 10.1080/01932691.2020.1763179) (abstract)
Molecular dynamics simulation on explosive boiling of thin liquid argon films on cone-shaped Al-Cu-based nanostructures, A Qasemian and M Qanbarian and B Arab, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 145, 269-278 (2021). (DOI: 10.1007/s10973-020-09748-y) (abstract)
A comprehensive analysis of the mechanical properties and fracture analysis of metallic glass nanocomposites reinforced by carbon nanotubes and Cu nanowires: A molecular dynamics study, S Ajori and H Parsapour and R Ansari, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 28, 2531-2550 (2021). (DOI: 10.1080/15376494.2020.1746447) (abstract)
Nonequilibrium versus equilibrium molecular dynamics for calculating the thermal conductivity of nanofluids, M Nejatolahi and AA Golneshan and R Kamali and S Sabbaghi, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 144, 1467-1481 (2021). (DOI: 10.1007/s10973-020-09595-x) (abstract)
Cohesive Zone Modeling of Crack Propagation in FCC Single Crystals via Atomistic Simulations, GH Lee and JH Kim and HG Beom, METALS AND MATERIALS INTERNATIONAL, 27, 584-592 (2021). (DOI: 10.1007/s12540-020-00693-x) (abstract)
Multiscale analysis of friction behavior at fretting interfaces, ZN Zhang and SH Pan and N Yin and B Shen and J Song, FRICTION, 9, 119-131 (2021). (DOI: 10.1007/s40544-019-0341-z) (abstract)
Dislocation Damping and Defect Friction Damping in Magnesium: Molecular Dynamics Study, JY Zhai and XY Song and AY Xu and YG Chen and QK Han, METALS AND MATERIALS INTERNATIONAL, 27, 1458-1468 (2021). (DOI: 10.1007/s12540-019-00566-y) (abstract)
Structural Mechanisms of the Cooling Rate Effect on the Deformation Behaviors in Metallic Glasses, B Zhou and MF Li and F Xiong and L Yang, METALS AND MATERIALS INTERNATIONAL, 27, 1060-1068 (2021). (DOI: 10.1007/s12540-019-00513-x) (abstract)
Cyclic Plastic Deformation Response of Nanocrystalline BCC Iron, A Rajput and SK Paul, METALS AND MATERIALS INTERNATIONAL, 27, 825-837 (2021). (DOI: 10.1007/s12540-019-00475-0) (abstract)
An overview: multiscale simulation in understanding the radiation damage accumulation of reactor materials, DD Chen and XF He and GS Chu and X He and LX Jia and ZS Wang and W Yang and CJ Hu, SIMULATION- TRANSACTIONS OF THE SOCIETY FOR MODELING AND SIMULATION INTERNATIONAL, 97, 659-675 (2021). (DOI: 10.1177/0037549719880940) (abstract)
Mechanical Properties of Soot Particles: The Impact of Crosslinked Polycyclic Aromatic Hydrocarbons, L Pascazio and JW Martin and ML Botero and M Sirignano and A D'Anna and M Kraft, COMBUSTION SCIENCE AND TECHNOLOGY, 193, 643-663 (2021). (DOI: 10.1080/00102202.2019.1668380) (abstract)
Temperature-dependent mechanical properties of defective graphene reinforced polymer nanocomposite, R Sun and LL Li and SY Zhao and C Feng and S Kitipornchai and J Yang, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 28, 1010-1019 (2021). (DOI: 10.1080/15376494.2019.1625987) (abstract)
Unification of Eringen's nonlocal parameter through an optimization- based approach, M Tuna and M Kirca, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 28, 839-848 (2021). (DOI: 10.1080/15376494.2019.1601312) (abstract)
Effects of Commensurability on the Friction and Energy Dissipation in Graphene/Graphene Interface, R Lin and ZY Wei and YF Chen, 2020 IEEE 15TH INTERNATIONAL CONFERENCE ON NANO/MICRO ENGINEERED AND MOLECULAR SYSTEM (IEEE NEMS 2020), 524-528 (2020). (abstract)
Atomic-Device Hybrid Modeling of Relaxation Effect in Analog RRAM for Neuromorphic Computing, F Xu and B Gao and Y Xi and JS Tang and HQ Wu and H Qian, 2020 IEEE INTERNATIONAL ELECTRON DEVICES MEETING (IEDM) (2020). (DOI: 10.1109/IEDM13553.2020.9372114) (abstract)
A Deep Reinforcement Learning Method for Solving Task Mapping Problems with Dynamic Traffic on Parallel Systems, YC Wang and J Chou and IH Chung, PROCEEDINGS OF INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING IN ASIA-PACIFIC REGION (HPC ASIA 2021), 1-10 (2020). (DOI: 10.1145/3432261.3432262) (abstract)
Achieving Computation-Communication Overlap with Overdecomposition on GPU Systems, J Choi and DF Richards and LV Kale, PROCEEDINGS OF 2020 IEEE/ACM FIFTH INTERNATIONAL WORKSHOP ON EXTREME SCALE PROGRAMMING MODELS AND MIDDLEWARE (ESPM2 2020), 1-10 (2020). (DOI: 10.1109/ESPM251964.2020.00006) (abstract)
Quantifying the impact of network congestion on application performance and network metrics, YJ Zhang and T Groves and B Cook and NJ Wright and AK Coskun, 2020 IEEE INTERNATIONAL CONFERENCE ON CLUSTER COMPUTING (CLUSTER 2020), 162-168 (2020). (DOI: 10.1109/CLUSTER49012.2020.00026) (abstract)
Machine learning Minkoswki functionals of neutron star crusts, JA Lopez and JA Munoz and CO Dorso and GA Frank, 27TH INTERNATIONAL NUCLEAR PHYSICS CONFERENCE (INPC2019), 1643, 012054 (2020). (DOI: 10.1088/1742-6596/1643/1/012054) (abstract)
The High-Angle Grain Boundaries of BCC Titanium: Structure, Energy, Width of Special Boundaries. Molecular Dynamics Simulation, MG Urazaliev and ME Stupak and VV Popov, VII INTERNATIONAL YOUNG RESEARCHERS' CONFERENCE - PHYSICS, TECHNOLOGY, INNOVATIONS (PTI-2020), 2313, 030069 (2020). (DOI: 10.1063/5.0032280) (abstract)
Machine Learning Interatomic Potential for Molten TiZrHfNb, IA Balyakin and AA Rempel, VII INTERNATIONAL YOUNG RESEARCHERS' CONFERENCE - PHYSICS, TECHNOLOGY, INNOVATIONS (PTI-2020), 2313, 030037 (2020). (DOI: 10.1063/5.0032302) (abstract)
A COMBINED CLASSICAL MOLECULAR DYNAMICS SIMULATIONS AND AB INITIO CALCULATIONS APPROACH TO STUDY a-SI:H/c-SI INTERFACES, F Buonocore and S Giusepponi and M Celino and PL Garcia-Muller and R Mayo-Garcia, 2020 WINTER SIMULATION CONFERENCE (WSC), 3117-3127 (2020). (DOI: 10.1109/WSC48552.2020.9383917) (abstract)
The confinement effect of BNNT nanofillers on the thermal conductivity of PE from molecular simulation, YY Ren and ZL Zhou and J Zhou and K Wu, PROCEEDINGS OF THE 2020 3RD IEEE INTERNATIONAL CONFERENCE ON DIELECTRICS (ICD 2020), 233-236 (2020). (DOI: 10.1109/ICD46958.2020.9341979) (abstract)
Molecular Dynamics Simulations of Phosphorus Migration in a Grain Boundary of alpha-Iron, K Ebihara and T Suzudo, TMS 2020 149TH ANNUAL MEETING & EXHIBITION SUPPLEMENTAL PROCEEDINGS, 995-1002 (2020). (DOI: 10.1007/978-3-030-36296-6_93) (abstract)
Effect of Ni-Nb Metallic Glass on Moderating the Shock Damage in Crystalline Ni-Amorphous Ni62Nb38 Nanocomposite Structure: A Molecular Dynamics Study, KV Reddy and S Pal, TMS 2020 149TH ANNUAL MEETING & EXHIBITION SUPPLEMENTAL PROCEEDINGS, 909-921 (2020). (DOI: 10.1007/978-3-030-36296-6_85) (abstract)
Multi-scale Modeling of Hydrogen Embrittlement in High-Strength Steels, TM Hatem, TMS 2020 149TH ANNUAL MEETING & EXHIBITION SUPPLEMENTAL PROCEEDINGS, 561-570 (2020). (DOI: 10.1007/978-3-030-36296-6_52) (abstract)
Discrete Integrated Circuit Electronics (DICE), Z Fredin and J Zemanek and C Blackburn and E Strand and A Abdel-Rahman and P Rowles and N Gershenfeld, 2020 IEEE HIGH PERFORMANCE EXTREME COMPUTING CONFERENCE (HPEC) (2020). (abstract)
GVPRoF: A Value Profiler for GPU-Based Clusters, KR Zhou and YM Hao and J Mellor-Crummey and XZ Meng and X Liu, PROCEEDINGS OF SC20: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC20) (2020). (DOI: 10.1109/SC41405.2020.00093) (abstract)
PARCOACH Extension for Static MPI Nonblocking and Persistent Communication Validation, VM Nguyen and E Saillard and J Jaeger and D Barthou and P Carribault, PROCEEDINGS OF CORRECTNESS 2020: FOUTH IEEE/ACM INTERNATIONAL WORKSHOP ON SOFTWARE CORRECTNESS FOR HPC APPLICATIONS, 31-39 (2020). (DOI: 10.1109/Correctness51934.2020.00009) (abstract)
Usability and Performance Improvements in Hatchet, S Brink and I Lumsden and C Scully-Allison and K Williams and O Pearce and T Gamblin and M Taufer and KE Isaacs and A Bhatele, PROCEEDINGS OF 2020 IEEE/ACM INTERNATIONAL WORKSHOP ON HPC USER SUPPORT TOOLS (HUST) AND THE WORKSHOP ON PROGRAMMING AND PERFORMANCE VISUALIZATION TOOLS (PROTOOLS), 49-58 (2020). (DOI: 10.1109/HUSTProtools51951.2020.00013) (abstract)
The Role of Faceting in {10(1)over-bar2} Twin Nucleation, CD Barrett, MAGNESIUM TECHNOLOGY 2020, 129-134 (2020). (DOI: 10.1007/978-3-030-36647-6_21) (abstract)
Insights on Solidification of Mg and Mg-Al Alloys by Large Scale Atomistic Simulations, A Mahata and MA Zaeem, MAGNESIUM TECHNOLOGY 2020, 51-53 (2020). (DOI: 10.1007/978-3-030-36647-6_10) (abstract)
Features of Structural Transformations under Deformation of Nanocrystalline BCC Fe, KP Zolnikov and DS Kryzhevich and AV Korchuganov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY, 2310, 020366 (2020). (DOI: 10.1063/5.0034178) (abstract)
Parallel Computing for the Simulation of Deformation of Hexagonal Close-Packed Crystal (HCP), AM Vlasova, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY, 2310, 020349 (2020). (DOI: 10.1063/5.0034508) (abstract)
Study of Polycrystalline Metal Surface Treatment. Molecular Dynamics Simulation, AY Nikonov and AM Nikonova, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY, 2310, 020226 (2020). (DOI: 10.1063/5.0034151) (abstract)
Molecular Dynamic Study of the Mechanical Properties of TiAlTaN Coating on a Titanium Substrate Subjected to Scratching, AY Nikonov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY, 2310, 020225 (2020). (DOI: 10.1063/5.0034153) (abstract)
Molecular Dynamic Study of Peculiarities of Plastic Deformation of Anisotropic Crystals, AY Nikonov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY, 2310, 020224 (2020). (DOI: 10.1063/5.0034141) (abstract)
Mechanisms of Grain Growth in Nanocrystalline Cu under Tension, DS Kryzhevich and KP Zolnikov and AV Korchuganov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY, 2310, 020170 (2020). (DOI: 10.1063/5.0034202) (abstract)
Activation of Plastic Deformation Mechanisms in Nanocrystalline Iron, AV Korchuganov and DS Kryzhevich and KP Zolnikov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY, 2310, 020157 (2020). (DOI: 10.1063/5.0034219) (abstract)
Molecular Dynamic Study of the Effects of Interface Between alpha-Ti and beta-Ti on the Development of Plastic Deformation during Scratch Testing, AI Dmitriev and AY Nikonov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY, 2310, 020075 (2020). (DOI: 10.1063/5.0034578) (abstract)
DRCCTPROF: A Fine-Grained Call Path Profiler for ARM-Based Clusters, QD Zhao and X Liu and M Chabbi, PROCEEDINGS OF SC20: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC20) (2020). (DOI: 10.1109/SC41405.2020.00034) (abstract)
Pushing the Limit of Molecular Dynamics with Ab Initio Accuracy to 100 Million Atoms with Machine Learning, WL Jia and H Wang and MH Chen and DH Lu and L Lin and R Car and E Weinan and LF Zhang, PROCEEDINGS OF SC20: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC20) (2020). (DOI: 10.1109/SC41405.2020.00009) (abstract)
Rocket: Efficient and Scalable All-Pairs Computations on Heterogeneous Platforms, S Heldens and P Hijma and B Van Werkhoven and J Maassen and H Bal and R Van Nieuwpoort, PROCEEDINGS OF SC20: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC20) (2020). (DOI: 10.1109/SC41405.2020.00105) (abstract)
Cell-List based Molecular Dynamics on Many-Core Processors: A Case Study on Sunway TaihuLight Supercomputer, XH Duan and P Gao and M Zhang and TJ Zhang and HS Meng and YX Li and B Schmidt and HH Fu and L Gan and W Xue and WG Liu and GW Yang, PROCEEDINGS OF SC20: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC20) (2020). (abstract)
An In-Depth Analysis of the Slingshot Interconnect, D De Sensi and S Di Girolamo and KH McMahon and D Roweth and T Hoefler, PROCEEDINGS OF SC20: THE INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC20) (2020). (DOI: 10.1109/SC41405.2020.00039) (abstract)
Warwick Data Store: A Data Structure Abstraction Library, RO Kirk and M Nolten and R Kevis and TR Law and S Maheswaran and SA Wright and S Powell and GR Mudalige and SA Jarvis, PROCEEDINGS OF 2020 IEEE/ACM PERFORMANCE MODELING, BENCHMARKING AND SIMULATION OF HIGH PERFORMANCE COMPUTER SYSTEMS (PMBS 2020), 71-85 (2020). (DOI: 10.1109/PMBS51919.2020.00013) (abstract)
Lightweight Measurement and Analysis of HPC Performance Variability, J Dominguez-Trujillo and K Haskins and SJ Khouzani and C Leap and S Tashakkori and Q Wofford and T Estrada and PG Bridges and PM Widener, PROCEEDINGS OF 2020 IEEE/ACM PERFORMANCE MODELING, BENCHMARKING AND SIMULATION OF HIGH PERFORMANCE COMPUTER SYSTEMS (PMBS 2020), 50-60 (2020). (DOI: 10.1109/PMBS51919.2020.00011) (abstract)
Size-Dependent Melting Behavior of Silver Nanoparticles: A Molecular Dynamics Study, B Natalich and Y Kravchenko and O Maksakova and V Borysiuk, MICROSTRUCTURE AND PROPERTIES OF MICRO- AND NANOSCALE MATERIALS, FILMS, AND COATINGS (NAP 2019), 240, 343-352 (2020). (DOI: 10.1007/978-981-15-1742-6_33) (abstract)
Breathing dynamics of 2-crowdions in platinum, AM Bayazitov and EA Korznikova and IA Shepelev and PV Zakharov and SV Dmitriev, SARATOV FALL MEETING 2019: COMPUTATIONS AND DATA ANALYSIS: FROM NANOSCALE TOOLS TO BRAIN FUNCTIONS, 11459, 114590Z (2020). (DOI: 10.1117/12.2565760) (abstract)
Thermal Conductivity of CsPbBr3 Halide Perovskite: Photoacoustic Measurements and Molecular Dynamics Analysis, A Kanak and P Lishchuk and V Kuryliuk and A Kuzmich and D Lacroix and Y Khalavka and M Isaiev, THERMOPHYSICS 2020: 25TH INTERNATIONAL MEETING, 2305, 020006 (2020). (DOI: 10.1063/5.0033821) (abstract)
Nano-Scale Water Poiseuille Flow: MD Computational Experiment, A Maknickas and G Skarbalius and A Dziugys and E Misiulis, 4TH POLISH CONGRESS OF MECHANICS AND THE 23RD INTERNATIONAL CONFERENCE ON COMPUTER METHODS IN MECHANICS, 2239, 020029 (2020). (DOI: 10.1063/5.0007798) (abstract)
Integrating Machine Learning with HPC-driven Simulations for Enhanced Student Learning, V Jadhao and JCS Kadupitiya, PROCEEDINGS OF EDUHPC 2020: WORKSHOP ON EDUCATION FOR HIGH PERFORMANCE COMPUTING, 25-34 (2020). (DOI: 10.1109/EduHPC51895.2020.00009) (abstract)
Thermal Transport in Carbon Doped Armchair Stanene Nanoribbons: A Molecular Dynamics Study, IA Navid and MAZ Mamun and M Hasan and S Subrina, 2020 IEEE REGION 10 SYMPOSIUM (TENSYMP) - TECHNOLOGY FOR IMPACTFUL SUSTAINABLE DEVELOPMENT, 1848-1851 (2020). (abstract)
Investigation on the Temperature and Size Dependent Mechanical Properties and Failure Behavior of Zinc Blende (ZB) Gallium Nitride (GaN) Semiconducting Nanowire, MH Rahman and S Mitra and M Motalab and T Rakib, 2020 IEEE REGION 10 SYMPOSIUM (TENSYMP) - TECHNOLOGY FOR IMPACTFUL SUSTAINABLE DEVELOPMENT, 22-25 (2020). (abstract)
Running HTC and HPC applications opportunistically across private, academic and public clouds, A Lahiff and S De Witt and M Caballer and G La Rocca and S Pamela and D Coster, 24TH INTERNATIONAL CONFERENCE ON COMPUTING IN HIGH ENERGY AND NUCLEAR PHYSICS (CHEP 2019), 245, 07032 (2020). (DOI: 10.1051/epjconf/202024507032) (abstract)
Advanced imaging and simulations of precipitate interfaces in aluminium alloys and their role in phase transformations, ZZ Zhang and L Bourgeois and Y Zhang and JM Rosalie and N Medhekar, 17TH INTERNATIONAL CONFERENCE ON ALUMINIUM ALLOYS 2020 (ICAA17), 326, 09003 (2020). (DOI: 10.1051/matecconf/202032609003) (abstract)
Detailed investigation of the shearing mechanism of beta '' precipitates in Al-Mg-Si alloys, E Christiansen and CD Marioara and IG Ringdalen and R Bjorge and B Holmedal and OS Hopperstad and R Holmestad, 17TH INTERNATIONAL CONFERENCE ON ALUMINIUM ALLOYS 2020 (ICAA17), 326, 01005 (2020). (DOI: 10.1051/matecconf/202032601005) (abstract)
Biological verification of the long-range effect for silicon light irradiation for planaria, AV Stepanov and DI Tetelbaum and AI Dimitrieva and AV Konstantinova and DS Yumanov and AP Popov and AV Kovalenko, INTERNATIONAL AGROSCIENCE CONFERENCE (AGROSCIENCE-2019), 433, 012009 (2020). (DOI: 10.1088/1755-1315/433/1/012009) (abstract)
SeeSAw: Optimizing Performance of In-Situ Analytics Applications under Power Constraints, I Marincic and V Vishwanath and H Hoffmann, 2020 IEEE 34TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM IPDPS 2020, 789-798 (2020). (DOI: 10.1109/IPDPS47924.2020.00086) (abstract)
Measurements of errors in large-scale computational simulations at runtime, MN Dinh and QM Nguyen, 2020 RIVF INTERNATIONAL CONFERENCE ON COMPUTING & COMMUNICATION TECHNOLOGIES (RIVF 2020), 291-297 (2020). (abstract)
Molecular dynamics simulation of the microscopic interaction in Cu/water nanofluid, L Zhang and LC Tian and AL Zhang and PP Qu and YY Jing and HM Chen, 2020 6TH INTERNATIONAL CONFERENCE ON ENERGY, ENVIRONMENT AND MATERIALS SCIENCE, 585, 012135 (2020). (DOI: 10.1088/1755-1315/585/1/012135) (abstract)
Tracking scientific simulation using online time-series modelling, MN Dinh and CT Vo and D Abramson, 2020 20TH IEEE/ACM INTERNATIONAL SYMPOSIUM ON CLUSTER, CLOUD AND INTERNET COMPUTING (CCGRID 2020), 202-211 (2020). (DOI: 10.1109/CCGrid49817.2020.00-73) (abstract)
Silica glass structure simulations for optical fiber application, Z Varallyay and K Mukasa and B Csengeri and Z Puskas and B Nemeth and P Szelestey, 2020 OPTO-ELECTRONICS AND COMMUNICATIONS CONFERENCE (OECC 2020) (2020). (abstract)
Machine Learning Prediction of Defect Formation Energies in a-SiO2, D Milardovich and M Jech and D Waldhoer and M Waltl and T Grasser, 2020 INTERNATIONAL CONFERENCE ON SIMULATION OF SEMICONDUCTOR PROCESSES AND DEVICES (SISPAD 2020), 339-342 (2020). (abstract)
Reactive Force-Field Molecular Dynamics Study of the Silicon-Germanium Deposition Processes by Plasma Enhanced Chemical Vapor Deposition, N Uene and T Mabuchi and M Zaitsu and S Yasuhara and T Tokumasu, 2020 INTERNATIONAL CONFERENCE ON SIMULATION OF SEMICONDUCTOR PROCESSES AND DEVICES (SISPAD 2020), 105-108 (2020). (abstract)
Molecular Dynamics Modeling of the Radial Heat Transfer from Silicon Nanowires, I Bejenari and A Burenkov and P Pichler and I Deretzis and A La Magna, 2020 INTERNATIONAL CONFERENCE ON SIMULATION OF SEMICONDUCTOR PROCESSES AND DEVICES (SISPAD 2020), 67-70 (2020). (abstract)
Towards Communication Profile, Topology and Node Failure aware Process Placement, I Vardas and M Ploumidis and M Marazakis, 2020 IEEE 32ND INTERNATIONAL SYMPOSIUM ON COMPUTER ARCHITECTURE AND HIGH PERFORMANCE COMPUTING (SBAC-PAD 2020), 241-248 (2020). (DOI: 10.1109/SBAC- PAD49847.2020.00041 PAD49847.2020.00041) (abstract)
Predicting the lifetime of nanoelements: a new trend in micromechanics, K Sergiy and T Andrei and K Eugene and M Yuriy and S Nataliya, 1ST VIRTUAL EUROPEAN CONFERENCE ON FRACTURE - VECF1, 28, 116-123 (2020). (DOI: 10.1016/j.prostr.2020.10.015) (abstract)
Effect of Stone-Thrower-Walls Defect on Mechanical Properties of Bi- layer Graphene - A Molecular Dynamics Study, M Joshi and E Sharma and A Anand and M Thirugnanam and G Rajasekaran, 3RD INTERNATIONAL CONFERENCE ON ADVANCES IN MECHANICAL ENGINEERING (ICAME 2020), PTS 1-6, 912, 032084 (2020). (DOI: 10.1088/1757-899X/912/3/032084) (abstract)
ATOMISTIC INVESTIGATION ON MECHANICAL PROPERTIES OF Sn-Ag-Cu BASED NANOCRYSTALLINE SOLDER MATERIAL, M Motalab and RASI Subad and A Ahmed and P Bose and R Paul and JC Suhling, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION - 2019, VOL 12: ADVANCED MATERIALS: DESIGN, PROCESSING, CHARACTERIZATION, AND APPLICATIONS, V012T10A035 (2020). (abstract)
Versatile Dynamics Simulator: Dedicated Particle Dynamics Software for Construction Materials Science, V Smirnov and E Korolev, INTERNATIONAL SCIENTIFIC CONFERENCE ENERGY MANAGEMENT OF MUNICIPAL FACILITIES AND SUSTAINABLE ENERGY TECHNOLOGIES, EMMFT 2018, VOL 1, 982, 798-808 (2020). (DOI: 10.1007/978-3-030-19756-8_76) (abstract)
Molecular dynamics study of the influence of aggregation and percolation in Al2O3/polyethylene oxide nanofluids on the effective thermal conductivity, B Poliks and B Sammakia, 2020 IEEE 70TH ELECTRONIC COMPONENTS AND TECHNOLOGY CONFERENCE (ECTC 2020), 2033-2039 (2020). (DOI: 10.1109/ECTC32862.2020.00316) (abstract)
Influence of chemical composition of the surface layer on the nucleation of plasticity in CoCrFeMnNi high-entropy alloys, AV Korchuganov and IS Lutsenko and KP Zolnikov, XXXIV INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER, 1556, 012049 (2020). (DOI: 10.1088/1742-6596/1556/1/012049) (abstract)
Shear viscosity of n-pentane from diffusivity based molecular dynamics methods, ND Kondratyuk and MA Orekhov, XXXIV INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER, 1556, 012048 (2020). (DOI: 10.1088/1742-6596/1556/1/012048) (abstract)
Adhesion energy of ethane-graphite interface: Atomistic study, ES Iakovlev and PA Zhilyaev and IS Akhatov, XXXIV INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER, 1556, 012052 (2020). (DOI: 10.1088/1742-6596/1556/1/012052) (abstract)
Interaction of edge dislocation with copper atoms in an aluminum crystal, EV Fomin and VS Krasnikov, XXXIV INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER, 1556, 012050 (2020). (DOI: 10.1088/1742-6596/1556/1/012050) (abstract)
Analyzing and Understanding the Impact of Interconnect Performance on HPC, Big Data, and Deep Learning Applications: A Case Study with InfiniBand EDR and HDR, A Ruhela and SL Xu and KV Manian and H Subramoni and DK Panda, 2020 IEEE 34TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM WORKSHOPS (IPDPSW 2020), 869-878 (2020). (DOI: 10.1109/IPDPSW50202.2020.00147) (abstract)
Kinetic test of a doped silicene-graphite anode element in a computer experiment, AY Galashev and OR Rakhmanova and YP Zaikov, XVIII WORKSHOP ON HIGH ENERGY SPIN PHYSICS, DSPIN-2019, 1435, 012061 (2020). (DOI: 10.1088/1742-6596/1435/1/012061) (abstract)
Quantum Accurate SNAP Carbon Potential for MD Shock Simulations, JT Willman and AS Williams and K Nguyen-Cong and AP Thompson and MA Wood and AB Belonoshko and II Oleynik, SHOCK COMPRESSION OF CONDENSED MATTER - 2019, 2272, 070055 (2020). (DOI: 10.1063/12.0000881) (abstract)
Pore Collapse in Single-Crystal TATB Under Shock Compression, MD Nelms and MP Kroonblawd and RA Austin, SHOCK COMPRESSION OF CONDENSED MATTER - 2019, 2272, 050001 (2020). (DOI: 10.1063/12.0000955) (abstract)
Scale and Rate in CdS Pressure-induced Phase Transition, JMD Lane and AP Thompson and I Srivastava and GS Grest and T Ao and B Stoltzfus and K Austin and H Fan and D Morgan and MD Knudson, SHOCK COMPRESSION OF CONDENSED MATTER - 2019, 2272, 100016 (2020). (DOI: 10.1063/12.0001041) (abstract)
Hydrocarbon and Water Desorption from Iron-Oxide Surfaces using Molecular Dynamics, JP Koski and JMD Lane, SHOCK COMPRESSION OF CONDENSED MATTER - 2019, 2272, 070023 (2020). (DOI: 10.1063/12.0000907) (abstract)
A Reactive Molecular Dynamics Study of Phenol and Phenolic Polymers in Extreme Environments, K Jones and JMD Lane and NW Moore, SHOCK COMPRESSION OF CONDENSED MATTER - 2019, 2272, 070018 (2020). (DOI: 10.1063/12.0001031) (abstract)
Hydrodynamic and Atomistic Studies in Support of High Power Laser Experiments for Metal Ejecta Recollection and Interactions, T Haxhimali and M Echeverria and F Najjar and P Tzeferacos and SJ Ali and HS Park and J Eggert and C Huntington and B Morgan and Y Ping and HG Rinderknecht and AM Saunders, SHOCK COMPRESSION OF CONDENSED MATTER - 2019, 2272, 120006 (2020). (DOI: 10.1063/12.0000824) (abstract)
Mesoscale Simulations of Melt Production in Porous Metals Under Shock Compression, B Demaske and M Hudspeth and A Mandal and B Jensen and R Crum and T Vogler, SHOCK COMPRESSION OF CONDENSED MATTER - 2019, 2272, 070012 (2020). (DOI: 10.1063/12.0001033) (abstract)
Coupling Between Plasticity and Phase Transition in Single Crystal Iron at Ultra-High Strain Rate, N Amadou and T de Resseguier and A Dragon, SHOCK COMPRESSION OF CONDENSED MATTER - 2019, 2272, 070001 (2020). (DOI: 10.1063/12.0001011) (abstract)
Molecular Dynamics Simulations Study on the Grain Size Dependence of Deformation and Failure Behavior of Polycrystalline Cu, P Rohith and G Sainath and BK Choudhary, STRUCTURAL INTEGRITY ASSESSMENT, ICONS 2018, 253-262 (2020). (DOI: 10.1007/978-981-13-8767-8_21) (abstract)
Atomistic investigation of mechanical behavior for CNT reinforced nanocrystalline aluminum under biaxial tensile loading, PN Babu and BSK Gargeya and BC Ray and S Pal, MATERIALS TODAY-PROCEEDINGS, 33, 4942-4950 (2020). (DOI: 10.1016/j.matpr.2020.02.685) (abstract)
Molecular dynamics study of composition dependence of solid-liquid interfacial energy of Fe-Ni binary alloy, K Ueno and Y Shibuta, INTERNATIONAL CONFERENCE ON MODELLING OF CASTING, WELDING AND ADVANCED SOLIDIFICATION PROCESSES (MCWASP XV), 861, 012064 (2020). (DOI: 10.1088/1757-899X/861/1/012064) (abstract)
Molecular dynamics simulation of heterogeneous nucleation from concave cavity at surface of grain refiner, T Fujinaga and Y Shibuta, INTERNATIONAL CONFERENCE ON MODELLING OF CASTING, WELDING AND ADVANCED SOLIDIFICATION PROCESSES (MCWASP XV), 861, 012053 (2020). (DOI: 10.1088/1757-899X/861/1/012053) (abstract)
Extraordinary Phonon Transmission through Hidden Lattice-Wave Nanochannels as Resonance Quantum Phonon Tunneling, YA Kosevich and IA Strelnikov, FIFTH INTERNATIONAL CONFERENCE ON QUANTUM TECHNOLOGIES (ICQT-2019), 2241, 020023 (2020). (DOI: 10.1063/5.0011386) (abstract)
Energy Cohesive Calculation for Some Pure Metals Using the Lennard- Jones Potential in Lammps Molecular Dynamics, RU Mardiyah and A Arkundato and Misto and E Purwandari, SEMINAR NASIONAL FISIKA (SNF) UNESA 2019, 1491, 012020 (2020). (DOI: 10.1088/1742-6596/1491/1/012020) (abstract)
Molecular-dynamics simulated nerve agent-sorbent binding for interpretation of ATR spectra, A Shabaev and Y Kim and CA Roberts and RA McGill and MR Papantonakis and CA Kendziora and R Furstenberg and SG Lambrakos, INFRARED TECHNOLOGY AND APPLICATIONS XLVI, 11407, 1140710 (2020). (DOI: 10.1117/12.2558273) (abstract)
Comparing Realistic Particle Simulation Using Discrete Element Method and Physics Engine, HT He and JX Zheng and ZC Li, MODELING, GEOMATERIALS, AND SITE CHARACTERIZATION (GEO-CONGRESS 2020), 464-472 (2020). (abstract)
Stress Inhomogeneity in Gap-Graded Cohesionless Soils-A Contact Based Perspective, D Liu and C O'Sullivan and JAH Carraro, MODELING, GEOMATERIALS, AND SITE CHARACTERIZATION (GEO-CONGRESS 2020), 341-348 (2020). (abstract)
Strained ultra-thin films of BaO: a molecular dynamics investigation., VB Nascimento and JP Rino and BV Costa, X BRAZILIAN MEETING ON SIMULATIONAL PHYSICS, 1483, 012012 (2020). (DOI: 10.1088/1742-6596/1483/1/012012) (abstract)
Adsorption and Diffusion of Hexane isomers in A Series of Microporous Metal-Organic Frameworks (MOF): A Molecular Simulation Study, VA Solanki and B Borah, 3RD INTERNATIONAL CONFERENCE ON CONDENSED MATTER & APPLIED PHYSICS (ICC-2019), 2220, 130014 (2020). (DOI: 10.1063/5.0001120) (abstract)
Molecular Dynamics Simulation on Dielectric Constant and Thermal Conductivity of Crosslink Epoxy/functionalized graphene Nano- composites, L Shen and L Zou and M Ding and T Zhao and L Zhang and Q Li, ICNME 2019: 2019 THE 7TH INTERNATIONAL CONFERENCE ON NANOMATERIALS AND MATERIALS ENGINEERING, 761, 012009 (2020). (DOI: 10.1088/1757-899X/761/1/012009) (abstract)
Molecular dynamics simulation of dehydration of salt hydrates (MgSO4 center dot 7H(2)O and ZnSO4 center dot 7H(2)O), S Gulati and Z Tabassum and U Schwingenschlogl and E Iype, MATERIALS TODAY-PROCEEDINGS, 28, 1013-1017 (2020). (DOI: 10.1016/j.matpr.2019.12.341) (abstract)
Effect of aspects ratio on Young's modulus of boron nitride nanotubes: A molecular dynamics study, VK Choyal and V Choyal and S Nevhal and A Bergaley and SI Kundalwal, MATERIALS TODAY-PROCEEDINGS, 26, 1-4 (2020). (DOI: 10.1016/j.matpr.2019.05.347) (abstract)
Study of debonding phenomena at interface and its implication on mechanical behaviour of epoxy-CNT nano-composite using molecular dynamics simulation, BSK Gargeya and S Kumar and BC Ray and S Pal, MATERIALS TODAY-PROCEEDINGS, 21, 1111-1115 (2020). (abstract)
FLUID EFFECTS ON MECHANICAL EFFICIENCY OF HYDRAULIC PUMPS: DYNAMOMETER MEASUREMENTS AND MOLECULAR SIMULATIONS, P Panwar and M Len and N Gajghate and P Michael and A Martini, PROCEEDINGS OF THE ASME/BATH SYMPOSIUM ON FLUID POWER AND MOTION CONTROL, 2019, UNSP V001T01A056 (2020). (abstract)
Recorder 2.0: Efficient Parallel I/O Tracing and Analysis, C Wang and JH Sun and M Snir and K Mohror and E Gonsiorowski, 2020 IEEE 34TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM WORKSHOPS (IPDPSW 2020), 1052-1059 (2020). (DOI: 10.1109/IPDPSW50202.2020.00176) (abstract)
Adsorption behavior of thiophene on MoS2 under a microwave electric field via DFT and MD studies, TY Wang and H Shang and Q Zhang, CHEMICAL ENGINEERING SCIENCE, 228, 115950 (2020). (DOI: 10.1016/j.ces.2020.115950) (abstract)
Modeling of Diffusion of Acetone in UiO-66, JJ Wardzala and JP Ruffley and I Goodenough and AM Schmidt and PB Shukla and X Wei and A Bagusetty and M De Souza and P Das and DJ Thompson and CJ Karwacki and CE Wilmer and E Borguet and NL Rosi and JK Johnson, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 28469-28478 (2020). (DOI: 10.1021/acs.jpcc.0c07040) (abstract)
Hierarchical Multiscale Approach for Modeling the Deformation and Failure of Epoxy-Based Polymer Matrix Composites, XW Wu and A Aramoon and JA El-Awady, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 11928-11938 (2020). (DOI: 10.1021/acs.jpcb.0c07137) (abstract)
Influence of initial distance and heating rate on the aggregation of Cu and Au nanoparticles: a MD study, S Tian and XY Dai and MX Li and LX Zhang and J Chen, MODERN PHYSICS LETTERS B, 34, 2150001 (2020). (DOI: 10.1142/S0217984921500019) (abstract)
Molecular dynamics simulations of the alloying process of Cu/Au nanoparticles with different sizes, SQ Cao and HC Zuo and H Xin and LX Zhou, MODERN PHYSICS LETTERS B, 34, 2150005 (2020). (DOI: 10.1142/S0217984921500056) (abstract)
Length effects on tensile behavior of Au-Ag heterostructured nanowires with the load on different ends: A molecular dynamics study, SY Luan and B Tang and Q Zhao and H Wan and ST Yu and CQ Gui and SJ Zhou, PHYSICS LETTERS A, 384, 126929 (2020). (DOI: 10.1016/j.physleta.2020.126929) (abstract)
Ductile Shape-Memory Polymer Composite with Enhanced Shape Recovery Ability, KY Peng and Y Zhao and S Shahab and R Mirzaeifar, ACS APPLIED MATERIALS & INTERFACES, 12, 58295-58300 (2020). (DOI: 10.1021/acsami.0c18413) (abstract)
Application of machine learning potentials to predict grain boundary properties in fcc elemental metals, T Nishiyama and A Seko and I Tanaka, PHYSICAL REVIEW MATERIALS, 4, 123607 (2020). (DOI: 10.1103/PhysRevMaterials.4.123607) (abstract)
Peering into the Formation of Template-Free Hierarchical Flowerlike Nanostructures of SrTiO3, A Thesing and EJ Damiani and LF Loguercio and PG Demingos and AR Muniz and NLV Carreno and S Khan and MJL Santos and AG Brolo and JFL Santos, ACS OMEGA, 5, 33007-33016 (2020). (DOI: 10.1021/acsomega.0c04343) (abstract)
Kinetics of the Conformational Transformation between B- and A-Forms in the Drew-Dickerson Dodecamer, NA Kovaleva and IA Strelnikov and EA Zubova, ACS OMEGA, 5, 32995-33006 (2020). (DOI: 10.1021/acsomega.0c04247) (abstract)
Equivalence between condensation and boiling in a Lennard-Jones fluid, I Sanchez-Burgos and PM de Hijes and P Rosales-Pelaez and C Vega and E Sanz, PHYSICAL REVIEW E, 102, 062609 (2020). (DOI: 10.1103/PhysRevE.102.062609) (abstract)
Water diffusion in carbon nanotubes: Interplay between confinement, surface deformation, and temperature, BHS Mendonca and P Ternes and E Salcedo and AB de Oliveira and MC Barbosa, JOURNAL OF CHEMICAL PHYSICS, 153, 244504 (2020). (DOI: 10.1063/5.0031084) (abstract)
Role of sessile disconnection dipoles in shear-coupled grain boundary migration, M Larranaga and F Mompiou and M Legros and N Combe, PHYSICAL REVIEW MATERIALS, 4, 123606 (2020). (DOI: 10.1103/PhysRevMaterials.4.123606) (abstract)
Ion-specific interactions at calcite-brine interfaces: a nano-scale study of the surface charge development and preferential binding of polar hydrocarbons, MH Badizad and MM Koleini and HC Greenwell and S Ayatollahi and MH Ghazanfari and M Mohammadi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 27999-28011 (2020). (DOI: 10.1039/d0cp04828c) (abstract)
Gruneisen parameters of bead-spring chains: MD simulation and theory, CS Stevenson and JG Curro and JD McCoy, JOURNAL OF CHEMICAL PHYSICS, 153, 244903 (2020). (DOI: 10.1063/5.0035451) (abstract)
Molecular Dynamics Simulations of Photo-Induced Free Radical Polymerization, HC Xie and S Basu and EC DeMeter, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 6314-6327 (2020). (DOI: 10.1021/acs.jcim.0c01156) (abstract)
Thermal Stability of Hollow Porous Gold Nanoparticles: A Molecular Dynamics Study, FJ Valencia and M Ramirez and A Varas and J Rogan and M Kiwi, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 6204-6210 (2020). (DOI: 10.1021/acs.jcim.0c00785) (abstract)
Genetic Parameterization of Interfacial Force Fields Based on Classical Bulk Force Fields and Ab Initio Data: Application to the Methanol-ZnO Interfaces, GV Huerta and G Raabe, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 6033-6043 (2020). (DOI: 10.1021/acs.jcim.0c01093) (abstract)
Temperature and composition dependent screw dislocation mobility in austenitic stainless steels from large-scale molecular dynamics, K Chu and ME Foster and RB Sills and XW Zhou and T Zhu and DL McDowell, NPJ COMPUTATIONAL MATERIALS, 6, 179 (2020). (DOI: 10.1038/s41524-020-00452-x) (abstract)
Mechanical behavior of metallic glasses with pressure-promoted thermal rejuvenation, S Li and JC Zhang and ZD Sha, JOURNAL OF ALLOYS AND COMPOUNDS, 848, 156597 (2020). (DOI: 10.1016/j.jallcom.2020.156597) (abstract)
Reactive Molecular Dynamics Investigation of Toluene Oxidation under Electrostatic Fields: Effect of the Modeling of Local Charge Distribution, E Kritikos and A Giusti, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 10705-10716 (2020). (DOI: 10.1021/acs.jpca.0c08040) (abstract)
Modeling for Structural Engineering and Synthesis of Two-Dimensional WSe2 Using a Newly Developed ReaxFF Reactive Force Field, N Nayir and YX Wang and S Shabnam and DR Hickey and LX Miao and XT Zhang and S Bachu and N Alem and J Redwing and VH Crespi and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 28285-28297 (2020). (DOI: 10.1021/acs.jpcc.0c09155) (abstract)
Tuning the Structural Rigidity of Two-Dimensional Ruddlesden-Popper Perovskites through the Organic Cation, MB Fridriksson and N van der Meer and J de Haas and FC Grozema, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 28201-28209 (2020). (DOI: 10.1021/acs.jpcc.0c08893) (abstract)
Fast Advective Water Flow Through Nanochannels in Clay Interlayers: Implications for Moisture Transport in Soils and Unconventional Oil/Gas Production, TA Ho and YF Wang and CFJ Colon and EN Coker, ACS APPLIED NANO MATERIALS, 3, 11897-11905 (2020). (DOI: 10.1021/acsanm.0c02464) (abstract)
Decoupling Poly(3-alkylthiophenes)' Backbone and Side-Chain Conformation by Selective Deuteration and Neutron Scattering, ZQ Cao and ZF Li and S Zhang and L Galuska and TY Li and C Do and WJ Xia and KL Hong and XD Gu, MACROMOLECULES, 53, 11142-11152 (2020). (DOI: 10.1021/acs.macromol.0c02086) (abstract)
Strained Polymer Thermal Conductivity Enhancement Counteracted by Additional Off-Axis Strain, BF Donovan and RJ Warzoha and T Cosby and A Giri and AA Wilson and AJ Borgdorff and NT Vu and EA Patterson and EP Gorzkowski, MACROMOLECULES, 53, 11089-11097 (2020). (DOI: 10.1021/acs.macromol.0c01243) (abstract)
Friends, Foes, and Favorites: Relative Interactions Determine How Polymer Brushes Absorb Vapors of Binary Solvents, LA Smook and GCR van Eck and S de Beer, MACROMOLECULES, 53, 10898-10906 (2020). (DOI: 10.1021/acs.macromol.0c02228) (abstract)
Nanodroplets of Polymer Solutions on Solid Surfaces: Equilibrium Structures and Solvent Evaporation, VS Kravchenko and II Potemkin, MACROMOLECULES, 53, 10882-10897 (2020). (DOI: 10.1021/acs.macromol.0c02217) (abstract)
High-Temperature Sliding Friction Behavior of Amorphous Carbon Films: Molecular Dynamics Simulation, W Shao and ZJ Shi and LX Rao and SL Zhang and XL Xing and YF Zhou and QX Yang, LANGMUIR, 36, 15319-15330 (2020). (DOI: 10.1021/acs.langmuir.0c02765) (abstract)
Oxygen Transport Routes in Ionomer Film on Polyhedral Platinum Nanoparticles, LH Fan and Y Wang and K Jiao, ACS NANO, 14, 17487-17495 (2020). (DOI: 10.1021/acsnano.0c07856) (abstract)
Stability of Lipid Coatings on Nanoparticle-Decorated Surfaces, P Patel and KP Santo and S Burgess and A Vishnyakov and AV Neimark, ACS NANO, 14, 17273-17284 (2020). (DOI: 10.1021/acsnano.0c07298) (abstract)
Predicted Confinement-Enhanced Stability and Extraordinary Mechanical Properties for Carbon Nanotube Wrapped Chains of Linear Carbon, EL Gao and RS Li and RH Baughman, ACS NANO, 14, 17071-17079 (2020). (DOI: 10.1021/acsnano.0c06602) (abstract)
Sliding Friction of Amorphous Asperities on Crystalline Substrates: Scaling with Contact Radius and Substrate Thickness, JM Monti and MO Robbins, ACS NANO, 14, 16997-17003 (2020). (DOI: 10.1021/acsnano.0c06241) (abstract)
Transport Phenomena in Nano/Molecular Confinements, M Nazari and A Davoodabadi and DZ Huang and TF Luo and H Ghasemi, ACS NANO, 14, 16348-16391 (2020). (DOI: 10.1021/acsnano.0c07372) (abstract)
Effect of Substrate on Structural Phase Transition in a Conducting Polymer during Ion Injection and Water Intake: A View from a Computational Microscope, S Ghosh and I Zozoulenko, ACS APPLIED ELECTRONIC MATERIALS, 2, 4034-4041 (2020). (DOI: 10.1021/acsaelm.0c00833) (abstract)
Hierarchical thermal transport in nanoconfined water, ZX Zhao and RF Zhou and CZ Sun, JOURNAL OF CHEMICAL PHYSICS, 153, 234701 (2020). (DOI: 10.1063/5.0030738) (abstract)
Characterising the diffusion of biological nanoparticles on fluid and cross-linked membranes, VE Debets and LMC Janssen and A Saric, SOFT MATTER, 16, 10628-10639 (2020). (DOI: 10.1039/d0sm00712a) (abstract)
Coarse-grained simulation of the translational and rotational diffusion of globular proteins by dissipative particle dynamics, JC Wei and YW Liu and F Song, JOURNAL OF CHEMICAL PHYSICS, 153, 234902 (2020). (DOI: 10.1063/5.0025620) (abstract)
The microscopic origins of stretched exponential relaxation in two model glass-forming liquids as probed by simulations in the isoconfigurational ensemble, DD Vela and DS Simmons, JOURNAL OF CHEMICAL PHYSICS, 153, 234503 (2020). (DOI: 10.1063/5.0035609) (abstract)
Integration of 3D nanographene into mesoporous germanium, S Sauze and MR Aziziyan and P Brault and G Kolhatkar and A Ruediger and A Korinek and D Machon and R Ares and A Boucherif, NANOSCALE, 12 (2020). (DOI: 10.1039/d0nr04937a) (abstract)
Simulating selective binding of a biological template to a nanoscale architecture: a core concept of a clamp-based binding-pocket-favored N-terminal-domain assembly, LN Li and AM Belcher and DK Loke, NANOSCALE, 12, 24214-24227 (2020). (DOI: 10.1039/d0nr07320b) (abstract)
Unveiling the mechanism of structure-dependent thermal transport behavior in self-folded graphene film: a multiscale study, AR Wei and H Ye and Y Gao and FL Guo, NANOSCALE, 12, 24138-24145 (2020). (DOI: 10.1039/d0nr06877b) (abstract)
Microscopic insight into nanodiamond polymer composites: reinforcement, structural, and interaction properties, MH Wang and KX Zhang and DS Hou and P Wang, NANOSCALE, 12, 24107-24118 (2020). (DOI: 10.1039/d0nr07780a) (abstract)
Gamma-ray irradiation-induced oxidation and disproportionation at the amorphous SiO2/Si interfaces, DC Meng and M Lan and ZH Yang and SL Hu and GH Zhang and CH Liang and HR Zhan and J Liu and M Li and H Zhou and X Zuo and Y Song and SH Wei, JOURNAL OF MATERIALS CHEMISTRY C, 8, 17065-17073 (2020). (DOI: 10.1039/d0tc03942j) (abstract)
Natural arrangement of AgCu bimetallic nanostructures through oleylamine reduction, RM Freire and J Rojas-Nunez and AL Elias-Arriaga and K Fujisawa and L Troncoso and JC Denardin and SE Baltazar, INORGANIC CHEMISTRY FRONTIERS, 7, 4902-4912 (2020). (DOI: 10.1039/d0qi00940g) (abstract)
Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional, JH Xu and CY Zhang and LF Zhang and MH Chen and B Santra and XF Wu, PHYSICAL REVIEW B, 102, 214113 (2020). (DOI: 10.1103/PhysRevB.102.214113) (abstract)
Effects of graft locations on dispersion behavior of polymer-grafted nanorods: A molecular dynamics simulation study, X Li and HL Kang and JX Shen, POLYMER, 211, 123077 (2020). (DOI: 10.1016/j.polymer.2020.123077) (abstract)
Phonon transport in antisite-substituted hexagonal boron nitride nanosheets: A molecular dynamics study, M Zhou and T Liang and BY Wu and JJ Liu and P Zhang, JOURNAL OF APPLIED PHYSICS, 128, 234304 (2020). (DOI: 10.1063/5.0025402) (abstract)
Screening effect of monolayer van der Waals crystals on surface deicing: a molecular simulation study, Y Wang and YF Guo and WL Guo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 27873-27881 (2020). (DOI: 10.1039/d0cp04656f) (abstract)
Specific ion effects control the thermoelastic behavior of nanolayered materials: the case of crystalline alkali-silica reaction products, T Honorio and OMC Tamouya and ZG Shi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 27800-27810 (2020). (DOI: 10.1039/d0cp04955g) (abstract)
Interfacial and bulk properties of concentrated solutions of ammonium nitrate, S Mosallanejad and I Oluwoye and M Altarawneh and J Gore and BZ Dlugogorski, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 27698-27712 (2020). (DOI: 10.1039/d0cp04874g) (abstract)
The effects of contact atom distribution at the interface on the phonon transport, CH Liu and P Lu and ZZ Gu and JK Yang and YF Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 27690-27697 (2020). (DOI: 10.1039/d0cp04784h) (abstract)
Complete equations of state for PETN and its products from atomistic simulations, OV Sergeev and AE Mukhanov and SA Murzov and AV Yanilkin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 27572-27580 (2020). (DOI: 10.1039/d0cp03648j) (abstract)
Effect of carbon content on microstructure, hardness and wear resistance of CoCrFeMnNiCx high-entropy alloys, JK Xiao and H Tan and J Chen and A Martini and C Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 847, 156533 (2020). (DOI: 10.1016/j.jallcom.2020.156533) (abstract)
Comparing the performance of sulfonium and phosphonium ionic liquids as electrolytes for supercapacitors by molecular dynamics simulations, AM Sampaio and GFL Pereira and M Salanne and LJA Siqueira, ELECTROCHIMICA ACTA, 364, 137181 (2020). (DOI: 10.1016/j.electacta.2020.137181) (abstract)
Training machine-learning potentials for crystal structure prediction using disordered structures, C Hong and JM Choi and W Jeong and S Kang and S Ju and K Lee and J Jung and Y Youn and S Han, PHYSICAL REVIEW B, 102, 224104 (2020). (DOI: 10.1103/PhysRevB.102.224104) (abstract)
Ultrasonic treatment of ultrafine-grained titanium, RT Murzaev and DV Bachurin and AA Mukhametgalina and MA Murzinova and AA Nazarov, PHYSICS LETTERS A, 384, 126906 (2020). (DOI: 10.1016/j.physleta.2020.126906) (abstract)
Hierarchical morphologies in co-sputter deposited thin films, M Powers and B Derby and SN Manjunath and A Misra, PHYSICAL REVIEW MATERIALS, 4, 123801 (2020). (DOI: 10.1103/PhysRevMaterials.4.123801) (abstract)
Investigation of Adhesion between Heavy Oil/Bitumen and Reservoir Rock: A Molecular Dynamics Study, B Meghwal and N Rampal and A Malani, ENERGY & FUELS, 34, 16023-16034 (2020). (DOI: 10.1021/acs.energyfuels.0c02921) (abstract)
Impact of Adsorbed Water on the Interaction of Limonene with Hydroxylated SiO2: Implications of pi-Hydrogen Bonding for Surfaces in Humid Environments, ES Frank and HY Fan and M Shrestha and S Riahi and DJ Tobias and VH Grassian, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 10592-10599 (2020). (DOI: 10.1021/acs.jpca.0c08600) (abstract)
High-Pressure Equation of State of 1,3,5-triamino-2,4,6-trinitrobenzene: Insights into the Monoclinic Phase Transition, Hydrogen Bonding, and Anharmonicity, BA Steele and E Stavrou and VB Prakapenka and MP Kroonblawd and IFW Kuo, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 10580-10591 (2020). (DOI: 10.1021/acs.jpca.0c09463) (abstract)
Probing the Effect of Side Alkyl Chain Length on the Structural and Dynamical Micro-heterogeneities in Dicationic Ionic Liquids, M Torkzadeh and M Moosavi, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 11446-11462 (2020). (DOI: 10.1021/acs.jpcb.0c07034) (abstract)
Native-Based Dissipative Particle Dynamics Approach for alpha-Helical Folding, CK Choudhury and O Kuksenok, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 11379-11386 (2020). (DOI: 10.1021/acs.jpcb.0c08603) (abstract)
Amorphous-to-Crystalline Transition during Sintering of Nascent TiO2 Nanoparticles in Gas-Phase Synthesis: A Molecular Dynamics Study, YH Ren and YY Zhang and Q Mao and H Pitsch, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 27763-27771 (2020). (DOI: 10.1021/acs.jpcc.0c07961) (abstract)
Limiting Domain Size of MoS2: Effects of Stoichiometry and Oxygen, RM Chen and AR Konicek and A Jusufi and CE Kliewer and A Jaishankar and A Schilowitz and A Martini, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 27571-27579 (2020). (DOI: 10.1021/acs.jpcc.0c08981) (abstract)
Molecular Dynamics Study on the Effect of Long-Chain Surfactant Adsorption on Interfacial Heat Transfer between a Polymer Liquid and Silica Surface, YT Guo and D Surblys and H Matsubara and Y Kawagoe and T Ohara, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 27558-27570 (2020). (DOI: 10.1021/acs.jpcc.0c08940) (abstract)
Effect of Surface Energy on Shearing of Metal Asperities Contact at the Nanoscale, DY Yu and J Wang and M Ma and YG Meng, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 27436-27441 (2020). (DOI: 10.1021/acs.jpcc.0c06371) (abstract)
Defining and Manipulating B Cell Immunodominance Hierarchies to Elicit Broadly Neutralizing Antibody Responses against Influenza Virus, A Amitai and M Sangesland and RM Barnes and D Rohrer and N Lonberg and D Lingwood and AK Chakraborty, CELL SYSTEMS, 11, 573-+ (2020). (DOI: 10.1016/j.cels.2020.09.005) (abstract)
Mechanical and fracture properties of calcium silicate hydrate and calcium hydroxide composite from reactive molecular dynamics simulations, YZ Liang, CHEMICAL PHYSICS LETTERS, 761, 138117 (2020). (DOI: 10.1016/j.cplett.2020.138117) (abstract)
Effect of particle size on the thermal decomposition of nano epsilon- CL-20 by ReaxFF-lg molecular dynamics simulations, QB Han and WH Zhu, CHEMICAL PHYSICS LETTERS, 761, 138067 (2020). (DOI: 10.1016/j.cplett.2020.138067) (abstract)
Exceptional in-plane and interfacial thermal transport in graphene/2D-SiC van der Waals heterostructures, MS Islam and I Mia and S Ahammed and C Stampfl and J Park, SCIENTIFIC REPORTS, 10, 22050 (2020). (DOI: 10.1038/s41598-020-78472-2) (abstract)
Influence of Missing Linker Defects on the Thermal Conductivity of Metal-Organic Framework HKUST-1, M Islamov and H Babaei and CE Wilmer, ACS APPLIED MATERIALS & INTERFACES, 12, 56172-56177 (2020). (DOI: 10.1021/acsami.0c16127) (abstract)
Effects of Al on the precipitation of B2 Cu-rich particles in Fe-Cu ferritic alloy: Experimental and theoretical study, HY Wang and XY Gao and SM Chen and YM Li and ZW Wu and HP Ren, JOURNAL OF ALLOYS AND COMPOUNDS, 846, 156386 (2020). (DOI: 10.1016/j.jallcom.2020.156386) (abstract)
Quasi-work-hardening at sites of shear band interactions in a Cu50Zr50 metallic glass, DP Wang and AD Wang and YC Hu and BA Sun and CT Liu, MATERIALS LETTERS, 281, 128655 (2020). (DOI: 10.1016/j.matlet.2020.128655) (abstract)
Dynamic evolution of He bubble and its effects on void nucleation- growth and thermomechanical properties in the spallation of aluminum, TT Zhou and AM He and P Wang, JOURNAL OF NUCLEAR MATERIALS, 542, 152496 (2020). (DOI: 10.1016/j.jnucmat.2020.152496) (abstract)
Atomistic simulation of interaction between wedge disclination and self-interstitial atom in bcc tungsten, HX Xie and ZZ Mu and GH Lu and FX Yin, JOURNAL OF NUCLEAR MATERIALS, 542, 152460 (2020). (DOI: 10.1016/j.jnucmat.2020.152460) (abstract)
Atomic-scale mechanisms of He/V ratio effect on helium bubble hardening in iron for neutron irradiated F/M steels, JY Shi and X Liu and L Peng and JJ Huang and HB Sun and JG Li, JOURNAL OF NUCLEAR MATERIALS, 542, 152495 (2020). (DOI: 10.1016/j.jnucmat.2020.152495) (abstract)
Quantifying the impact of an electronic drag force on defect production from high-energy displacement cascades in alpha-zirconium, JF March- Rico and CM McSwain and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 542, 152539 (2020). (DOI: 10.1016/j.jnucmat.2020.152539) (abstract)
Synergistic effects of applied strain and cascade overlap on irradiation damage in BCC iron, K Lai and KM Li and HH Wen and Q Guo and B Wang and Y Zheng, JOURNAL OF NUCLEAR MATERIALS, 542, 152422 (2020). (DOI: 10.1016/j.jnucmat.2020.152422) (abstract)
Effects of minor alloying addition on He bubble formation in the irradiated FeCoNiCr-based high-entropy alloys, D Chen and SJ Zhao and JR Sun and PF Tai and YB Sheng and G Yeli and YL Zhao and SF Liu and WT Lin and W Kai and JJ Kai, JOURNAL OF NUCLEAR MATERIALS, 542, 152458 (2020). (DOI: 10.1016/j.jnucmat.2020.152458) (abstract)
A combined first principles and classical molecular dynamics study of clay-soil organic matters (SOMs) interactions, YC Zhang and XD Liu and C Zhang and XC Lu, GEOCHIMICA ET COSMOCHIMICA ACTA, 291, 110-125 (2020). (DOI: 10.1016/j.gca.2019.12.022) (abstract)
Classical mechanical simulations of layer- and tunnel-structured manganese oxide minerals, AG Newton and KD Kwon, GEOCHIMICA ET COSMOCHIMICA ACTA, 291, 92-109 (2020). (DOI: 10.1016/j.gca.2020.04.034) (abstract)
Multi-scale characterization and simulation of impact welding between immiscible Mg/steel alloys, JH Cheng and XH Hu and X Sun and A Vivek and G Daehn and D Cullen, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 59, 149-163 (2020). (DOI: 10.1016/j.jmst.2020.04.049) (abstract)
On the presence of nanoscale heterogeneity in Al70Ni15Co15 metallic glass under pressure, A Atila and M Kbirou and S Ouaskit and A Hasnaoui, JOURNAL OF NON-CRYSTALLINE SOLIDS, 550, 120381 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120381) (abstract)
Parametric study of the Two-Temperature Model for Molecular Dynamics simulations of collisions cascades in Si and Ge, T Jarrin and A Jay and A Hemeryck and N Richard, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 485, 1-9 (2020). (DOI: 10.1016/j.nimb.2020.09.025) (abstract)
Multiscale investigations into the fracture toughness of SiC/graphene composites: Atomistic simulations and crack-bridging model, YC Wang and YB Zhu and ZZ He and HA Wu, CERAMICS INTERNATIONAL, 46, 29101-29110 (2020). (DOI: 10.1016/j.ceramint.2020.08.082) (abstract)
Effects of minor addition of Al and Ag elements on the atomic structure and mechanical property of ZrCu-based metallic glasses, K Liang and XG Zhang and JW Qiao and SP Pan and SD Feng, JOURNAL OF NON-CRYSTALLINE SOLIDS, 550, 120385 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120385) (abstract)
Applicability of cutting theory to nanocutting of metallic glasses: Atomistic simulation, KE Avila and VH Vardanyan and IA Alhafez and M Zimmermann and B Kirsch and HM Urbassek, JOURNAL OF NON-CRYSTALLINE SOLIDS, 550, 120363 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120363) (abstract)
Predicting the propensity for thermally activated beta events in metallic glasses via interpretable machine learning, Q Wang and J Ding and LF Zhang and E Podryabinkin and A Shapeev and E Ma, NPJ COMPUTATIONAL MATERIALS, 6, 194 (2020). (DOI: 10.1038/s41524-020-00467-4) (abstract)
New accurate molecular dynamics potential function to model the phase transformation of cesium lead triiodide perovskite (CsPbI3), SSI Almishal and O Rashwan, RSC ADVANCES, 10, 44503-44511 (2020). (DOI: 10.1039/d0ra08434d) (abstract)
Effect of the loading amount and arrangement of iodine chains on the interfacial thermal transport of carbon nanotubes: a molecular dynamics study, HY Zou and YH Feng and L Qiu and XX Zhang, RSC ADVANCES, 10, 44196-44204 (2020). (DOI: 10.1039/d0ra06870e) (abstract)
Structural, vibrational, and magnetic properties of self-assembled CoPt nanoalloys embedded in SrTiO3, M Hennes and E Fonda and N Casaretto and J Buchwald and X Weng and G Patriarche and D Demaille and Y Zheng and F Vidal, PHYSICAL REVIEW MATERIALS, 4, 126001 (2020). (DOI: 10.1103/PhysRevMaterials.4.126001) (abstract)
In-depth lithium transportation mechanism and lithium intercalation study of BaLi2Ti6O14 anode material by atomistic simulations, QY Wang and FP Gu and YT Xie and MA Shui and J Shu, JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 879, 114790 (2020). (DOI: 10.1016/j.jelechem.2020.114790) (abstract)
An investigation on the effects of nanoplastic particles on nanoporous graphene membrane desalination, W Toh and EYM Ang and TY Ng and RM Lin and ZS Liu, DESALINATION, 496, 114765 (2020). (DOI: 10.1016/j.desal.2020.114765) (abstract)
Insight into the Self-Insertion of a Protein Inside the Boron Nitride Nanotube, MZ Dehaghani and B Bagheri and A Nasiriasayesh and AH Mashhadzadeh and P Zarrintaj and N Rabiee and M Bagherzadeh and S Habibzadeh and O Abida and MR Saeb and HW Jang and M Shokouhimehr, ACS OMEGA, 5, 32051-32058 (2020). (DOI: 10.1021/acsomega.0c05080) (abstract)
Effect of Confinement on Capillary Phase Transition in Granular Aggregates, S Monfared and TT Zhou and JE Andrade and K Ioannidou and F Radja and FJ Ulm and RJM Pellenq, PHYSICAL REVIEW LETTERS, 125, 255501 (2020). (DOI: 10.1103/PhysRevLett.125.255501) (abstract)
Ionised graphene oxide membranes for seawater desalination, M Dahanayaka and B Liu and N Srikanth and K Zhou, DESALINATION, 496, 114637 (2020). (DOI: 10.1016/j.desal.2020.114637) (abstract)
Bottom-up coarse-grained models for external fields and interfaces, M DeLyser and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 153, 224103 (2020). (DOI: 10.1063/5.0030103) (abstract)
Chiral-filament self-assembly on curved manifolds, S Rode and J Elgeti and G Gompper, SOFT MATTER, 16, 10548-10557 (2020). (DOI: 10.1039/d0sm01339k) (abstract)
Synergistic effect in improving the electrical conductivity in polymer nanocomposites by mixing spherical and rod-shaped fillers, F Qu and W Sun and B Li and FZ Li and YY Gao and XY Zhao and LQ Zhang, SOFT MATTER, 16, 10454-10462 (2020). (DOI: 10.1039/d0sm00993h) (abstract)
Accelerating copolymer inverse design using monte carlo tree search, TK Patra and TD Loeffler and SKRS Sankaranarayanan, NANOSCALE, 12, 23653-23662 (2020). (DOI: 10.1039/d0nr06091g) (abstract)
Calculation of the detonation state of HN3 with quantum accuracy, CH Pham and RK Lindsey and LE Fried and N Goldman, JOURNAL OF CHEMICAL PHYSICS, 153, 224102 (2020). (DOI: 10.1063/5.0029011) (abstract)
Directional control of surface rolling molecules exploiting non-uniform heat-induced substrates, A Nemati and HN Pishkenari and A Meghdari and SS Ge, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 26887-26900 (2020). (DOI: 10.1039/d0cp04960c) (abstract)
Ab initio insights into the stabilization and binding mechanisms of MoS2 nanoflakes supported on graphene, NAMS Caturello and JFRV Silveira and JLF Da Silva, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 26865-26875 (2020). (DOI: 10.1039/d0cp04573j) (abstract)
Molecular simulation and the collaborative computational projects, W Smith and M Guest and I Todorov and P Durham, EUROPEAN PHYSICAL JOURNAL H, 45, 259-343 (2020). (DOI: 10.1140/epjh/e2020-10034-9) (abstract)
Correlated disorder in a model binary glass through a local SU(2) bonding topology, PM Derlet, PHYSICAL REVIEW MATERIALS, 4, 125601 (2020). (DOI: 10.1103/PhysRevMaterials.4.125601) (abstract)
Two-Component Dynamics and the Liquidlike to Gaslike Crossover in Supercritical Water, PH Sun and JB Hastings and D Ishikawa and AQR Baron and G Monaco, PHYSICAL REVIEW LETTERS, 125, 256001 (2020). (DOI: 10.1103/PhysRevLett.125.256001) (abstract)
Tuning band gaps in twisted bilayer MoS2, YP Zhang and Z Zhan and F Guinea and JA Silva-Guillen and SJ Yuan, PHYSICAL REVIEW B, 102, 235418 (2020). (DOI: 10.1103/PhysRevB.102.235418) (abstract)
Thermal conductivity and interfacial thermal resistance in the heterostructure of silicon/amorphous silicon dioxide: the strain and temperature effect, HQ Gu and JH Wang and XY Wei and HR Wang and ZB Li, NANOTECHNOLOGY, 31, 505703 (2020). (DOI: 10.1088/1361-6528/abb504) (abstract)
Out-of-equilibrium Monte Carlo simulations of a classical gas with Bose-Einstein statistics, MD Martinez and M Giuliano and M Hoyuelos, PHYSICAL REVIEW E, 102, 062125 (2020). (DOI: 10.1103/PhysRevE.102.062125) (abstract)
Learning grain boundary segregation energy spectra in polycrystals, M Wagih and PM Larsen and CA Schuh, NATURE COMMUNICATIONS, 11, 6376 (2020). (DOI: 10.1038/s41467-020-20083-6) (abstract)
Abrasive mechanisms and interfacial mechanics of amorphous silicon carbide thin films in chemical-mechanical planarization, VT Nguyen and TH Fang, JOURNAL OF ALLOYS AND COMPOUNDS, 845, 156100 (2020). (DOI: 10.1016/j.jallcom.2020.156100) (abstract)
Modification of lipid membrane compressibility induced by an electric field, KR Prathyusha and I Pagonabarraga and PBS Kumar, PHYSICAL REVIEW E, 102, 062413 (2020). (DOI: 10.1103/PhysRevE.102.062413) (abstract)
Bulk Metallic Glasses' Response to Oscillatory Stress Is Governed by the Topography of the Energy Landscape, LW Tang and G Ma and H Liu and W Zhou and M Bauchy, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 11294-11298 (2020). (DOI: 10.1021/acs.jpcb.0c08794) (abstract)
Derivative Properties Data for Hydrogen-Ethylene Supercritical Mixtures Using a SAFT EoS and a SAFT Force Field, RAC Bartolomeu and JT Lopes and MBM Spera and LFM Franco, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 65, 5735-5742 (2020). (DOI: 10.1021/acs.jced.0c00699) (abstract)
Designing Surface Charge Patterns for Shape Control of Deformable Nanoparticles, NE Brunk and JCS Kadupitiya and V Jadhao, PHYSICAL REVIEW LETTERS, 125, 248001 (2020). (DOI: 10.1103/PhysRevLett.125.248001) (abstract)
Prismatic Slip in Magnesium, M Stricker and WA Curtin, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 27230-27240 (2020). (DOI: 10.1021/acs.jpcc.0c09665) (abstract)
Size and Crystal Orientation-Dependent Thermal Behaviors of ZnO Nanobelts, NN Song and RX Chen and YC Yang and XD Li, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 27222-27229 (2020). (DOI: 10.1021/acs.jpcc.0c09571) (abstract)
Structural Changes in Hairy Nanoparticles-Insights from Molecular Simulations, T Staszewski, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 27118-27129 (2020). (DOI: 10.1021/acs.jpcc.0c07775) (abstract)
Graphene Oxide Membranes for Water Isotope Filtration: Insight at the Nano- and Microscale, P Saidi and LK Beland and MR Daymond, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 26864-26873 (2020). (DOI: 10.1021/acs.jpcc.0c08817) (abstract)
Capillary condensation under atomic-scale confinement, Q Yang and PZ Sun and L Fumagalli and YV Stebunov and SJ Haigh and ZW Zhou and IV Grigorieva and FC Wang and AK Geim, NATURE, 588, 250-+ (2020). (DOI: 10.1038/s41586-020-2978-1) (abstract)
Net Unidirectional Fluid Transport in Locally Heated Nanochannel by Thermo-osmosis, X Wang and MC Liu and DW Jing and A Mohamad and O Prezhdo, NANO LETTERS, 20, 8965-8971 (2020). (DOI: 10.1021/acs.nanolett.0c04331) (abstract)
( )Ionic Conduction through Reaction Products at the Electrolyte- Electrode Interface in All-Solid-State Li+ Batteries, CH Wang and K Aoyagi and M Aykol and T Mueller, ACS APPLIED MATERIALS & INTERFACES, 12, 55510-55519 (2020). (DOI: 10.1021/acsami.0c17285) (abstract)
Atomic Dislocations and Bond Rupture Govern Dissolution Enhancement under Acoustic Stimulation, LW Tang and SQ Dong and R Arnold and EC La Plante and JC Vega-Vila and D Prentice and K Ellison and A Kumar and N Neithalath and D Simonetti and G Sant and M Bauchy, ACS APPLIED MATERIALS & INTERFACES, 12, 55399-55410 (2020). (DOI: 10.1021/acsami.0c16424) (abstract)
Moisture Ingress at the Molecular Scale in Hygrothermal Aging of Fiber- Epoxy Interfaces, F Vukovic and TR Walsh, ACS APPLIED MATERIALS & INTERFACES, 12, 55278-55289 (2020). (DOI: 10.1021/acsami.0c17027) (abstract)
Assembly of Linked Nanocrystal Colloids by Reversible Covalent Bonds, MN Dominguez and MP Howard and JM Maier and SA Valenzuela and ZM Sherman and JF Reuther and LC Reimnitz and J Kang and SH Cho and SL Gibbs and AK Menta and DL Zhuang and A van der Stok and SJ Kline and EV Anslyn and TM Truskett and DJ Milliron, CHEMISTRY OF MATERIALS, 32, 10235-10245 (2020). (DOI: 10.1021/acs.chemmater.0c04151) (abstract)
Coarse-Grained Simulation of the Adsorption of Water on Au(111) Surfaces Using a Modified Stillinger-Weber Potential, G Ripani and A Flachmuller and C Peter and A Palleschi, ACS OMEGA, 5, 31055-31059 (2020). (DOI: 10.1021/acsomega.0c04071) (abstract)
A Thermodynamically Inspired Method for Quantifying Phase Transitions in Polymeric Liquids with Application to Flow-Induced Crystallization of a Polyethylene Melt, MHN Sefiddashti and BJ Edwards and B Khomami, MACROMOLECULES, 53, 10487-10502 (2020). (DOI: 10.1021/acs.macromol.0c02144) (abstract)
Conformational Scaling Relations of Two-Dimensional Macromolecular Graphene Oxide in Solution, P Li and SJ Wang and FX Meng and Y Wang and F Guo and S Rajendran and C Gao and ZP Xu and Z Xu, MACROMOLECULES, 53, 10421-10430 (2020). (DOI: 10.1021/acs.macromol.0c01425) (abstract)
Effects of the Interfacial Modeling Approach on Equilibrium Calculations of Slip Length for Nanoconfined Water in Carbon Slits, LE Paniagua-Guerra and CU Gonzalez-Valle and B Ramos-Alvarado, LANGMUIR, 36, 14772-14781 (2020). (DOI: 10.1021/acs.langmuir.0c02718) (abstract)
Solvent-Mediated Forces between Ellipsoidal Nanoparticles Adsorbed at Liquid-Vapor Interfaces, O Galteland and F Bresme and B Hafskjold, LANGMUIR, 36, 14530-14538 (2020). (DOI: 10.1021/acs.langmuir.0c02243) (abstract)
Simulation of Inelastic Neutron Scattering Spectra Directly from Molecular Dynamics Trajectories, YQ Cheng and AI Kolesnikov and AJ Ramirez-Cuesta, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 7702-7708 (2020). (DOI: 10.1021/acs.jctc.0c00937) (abstract)
Next-Generation Accurate, Transferable, and Polarizable Potentials for Material Simulations, A Hogan and B Space, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 7632-7644 (2020). (DOI: 10.1021/acs.jctc.0c00837) (abstract)
Dividing the Periodic Box into Subdivisions with Their Surroundings to Accelerate Molecular Dynamics Simulation with High Accuracy, C Liu and J Zhao and ZZ Yang and DX Zhao, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 7618-7631 (2020). (DOI: 10.1021/acs.jctc.0c00808) (abstract)
Importance of Equilibration Method and Sampling for Ab Initio Molecular Dynamics Simulations of Solvent-Lithium-Salt Systems in Lithium-Oxygen Batteries, E Crabb and A France-Lanord and G Leverick and R Stephens and Y Shao-Horn and JC Grossman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 7255-7266 (2020). (DOI: 10.1021/acs.jctc.0c00833) (abstract)
Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides, HM Wang and RS DeFever and Y Zhang and F Wu and S Roy and VS Bryantsev and CJ Margulis and EJ Maginn, JOURNAL OF CHEMICAL PHYSICS, 153, 214502 (2020). (DOI: 10.1063/5.0023225) (abstract)
Absolute chemical potentials for complex molecules in fluid phases: A centroid reference for predicting phase equilibria, V Khanna and MF Doherty and B Peters, JOURNAL OF CHEMICAL PHYSICS, 153, 214504 (2020). (DOI: 10.1063/5.0025844) (abstract)
Reaction front propagation in nanocrystalline Ni/Al composites: A molecular dynamics study, O Politano and F Baras, JOURNAL OF APPLIED PHYSICS, 128, 215301 (2020). (DOI: 10.1063/5.0028054) (abstract)
Tunability of multiple ultraflat bands and effect of spin-orbit coupling in twisted bilayer transition metal dichalcogenides, Z Zhan and YP Zhang and PF Lv and HX Zhong and GD Yu and F Guinea and JA Silva- Guillen and SJ Yuan, PHYSICAL REVIEW B, 102, 241106 (2020). (DOI: 10.1103/PhysRevB.102.241106) (abstract)
Structure Activity Relationship Approach toward the Improved Separation of Rare-Earth Elements Using Diglycolamides, D Stamberga and MR Healy and VS Bryantsev and C Albisser and Y Karslyan and B Reinhart and A Paulenova and M Foster and I Popovs and K Lyon and BA Moyer and Santa Jansone-Popova, INORGANIC CHEMISTRY, 59, 17620-17630 (2020). (DOI: 10.1021/acs.inorgchem.0c02861) (abstract)
Elucidating the constitutive relationship of calcium-silicate-hydrate gel using high throughput reactive molecular simulations and machine learning, GA Lyngdoh and HWX Li and M Zaki and NMA Krishnan and S Das, SCIENTIFIC REPORTS, 10, 21336 (2020). (DOI: 10.1038/s41598-020-78368-1) (abstract)
Novel structural motifs: Chiral AgCu nanoalloys with chiral Cu core, M Settem, JOURNAL OF ALLOYS AND COMPOUNDS, 844, 155816 (2020). (DOI: 10.1016/j.jallcom.2020.155816) (abstract)
Theoretical and experimental studies of pyranopyrazoles and their tribological compatibility with a borate ester, Kavita and J Kuntail and DK Verma and B Kumar and AK Singh and N Shukla and I Sinha and RB Rastogi, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 606, 125497 (2020). (DOI: 10.1016/j.colsurfa.2020.125497) (abstract)
Energetic potential of hexogen constructed by machine learning, PJ Wang and JY Fan and Y Su and JJ Zhao, ACTA PHYSICA SINICA, 69, 238702 (2020). (DOI: 10.7498/aps.69.20200690) (abstract)
Polyfuran-based chemical sensors: Identification of promising derivatives via DFT calculations and fully atomistic reactive molecular dynamics, LG Lascane and EF Oliveira and DS Galvao and A Batagin, EUROPEAN POLYMER JOURNAL, 141, 110085 (2020). (DOI: 10.1016/j.eurpolymj.2020.110085) (abstract)
Optoelectronic properties of confined water in angstrom-scale slits, S Shekarforoush and H Jalali and M Yagmurcukardes and MV Milosevic and M Neek-Amal, PHYSICAL REVIEW B, 102, 235406 (2020). (DOI: 10.1103/PhysRevB.102.235406) (abstract)
Viscosity of the magnetized strongly coupled one-component plasma, B Scheiner and SD Baalrud, PHYSICAL REVIEW E, 102, 063202 (2020). (DOI: 10.1103/PhysRevE.102.063202) (abstract)
Thermal conductivity of three-dimensional metallic carbon nanostructures (T6) with boron and nitrogen dopant, S Ajori and SH Boroushak and R Ansari, EUROPEAN PHYSICAL JOURNAL D, 74, 238 (2020). (DOI: 10.1140/epjd/e2020-10287-0) (abstract)
Viscosity and Structure of Water and Ethanol within GO Nanochannels: A Molecular Simulation Study, YK Chen and ZJ Xu and M Zhan and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 10961-10970 (2020). (DOI: 10.1021/acs.jpcb.0c07147) (abstract)
Polycrystalline Ni nanotubes under compression: a molecular dynamics study, J Rojas-Nunez and SE Baltazar and RI Gonzalez and EM Bringa and S Allende and M Kiwi and FJ Valencia, SCIENTIFIC REPORTS, 10, 21096 (2020). (DOI: 10.1038/s41598-020-76276-y) (abstract)
Three-Dimensional Atomic Structure of Grain Boundaries Resolved by Atomic-Resolution Electron Tomography, CY Wang and HC Duan and CJ Chen and P Wu and DQ Qi and HQ Ye and HJ Jin and HLL Xin and K Du, MATTER, 3, 1999-2011 (2020). (DOI: 10.1016/j.matt.2020.09.003) (abstract)
beta -> delta phase transition and initial decomposition of HMX nanoparticle from reactive molecular dynamics simulations, SM Zhu and WH Zhu, JOURNAL OF NANOPARTICLE RESEARCH, 22, 362 (2020). (DOI: 10.1007/s11051-020-05099-9) (abstract)
Kinetics of Crystallization and Orientational Ordering in Dipolar Particle Systems, XQ Xu and BB Laird and JJ Hoyt and M Asta and Y Yang, CRYSTAL GROWTH & DESIGN, 20, 7862-7873 (2020). (DOI: 10.1021/acs.cgd.0c01152) (abstract)
Grain boundary strengthening in ZrB2 by segregation of W: Atomistic simulations with deep learning potential, FZ Dai and B Wen and HM Xiang and YC Zhou, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 40, 5029-5036 (2020). (DOI: 10.1016/j.jeurceramsoc.2020.06.007) (abstract)
Collisions between ice-covered silica grains: An atomistic study, ML Nietiadi and Y Rosandi and HM Urbassek, ICARUS, 352, 113996 (2020). (DOI: 10.1016/j.icarus.2020.113996) (abstract)
Structural and mechanical characterization of sputtered Cu(x)Ni(100-x )thin film using molecular dynamics, AV Pham and TH Fang and AS Tran and TH Chen, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 147, 109663 (2020). (DOI: 10.1016/j.jpcs.2020.109663) (abstract)
Wettability of clay aggregates-A coarse-grained molecular dynamic study, X Kang and HM Sun and W Yang and RP Chen, APPLIED SURFACE SCIENCE, 532, 147423 (2020). (DOI: 10.1016/j.apsusc.2020.147423) (abstract)
Robust mechanical tunability of 2D transition metal carbides via surface termination engineering: Molecular dynamics simulation, YI Jhon and YT Byun and JH Lee and YM Jhon, APPLIED SURFACE SCIENCE, 532, 147380 (2020). (DOI: 10.1016/j.apsusc.2020.147380) (abstract)
Suppression of helium bubble nucleation in beryllium exposed tungsten surfaces, MA Cusentino and MA Wood and AP Thompson, NUCLEAR FUSION, 60, 126018 (2020). (DOI: 10.1088/1741-4326/abb148) (abstract)
Equilibrium concentration of hydrogen at tungsten surface, XS Zhang and K Xu and Y Zhang and YH Li and S Jin and GH Lu, JOURNAL OF NUCLEAR MATERIALS, 541, 152377 (2020). (DOI: 10.1016/j.jnucmat.2020.152377) (abstract)
Helium implantation effects on the tensile response of nano-twinned copper, J Sun and Q Li and HY Tang and HW Zhang and HF Ye and YG Zheng, JOURNAL OF NUCLEAR MATERIALS, 541, 152426 (2020). (DOI: 10.1016/j.jnucmat.2020.152426) (abstract)
A three-dimensional axial fuel relocation framework with discrete element method to support burnup extension, ZH Ma and K Shirvan and YW Wu and GH Su, JOURNAL OF NUCLEAR MATERIALS, 541, 152408 (2020). (DOI: 10.1016/j.jnucmat.2020.152408) (abstract)
A novel displacement cascade driven irradiation creep mechanism in alpha-zirconium: A molecular dynamics study, N Khiara and F Onimus and L Dupuy and W Kassem and JP Crocombette and T Pardoen and JP Raskin and Y Brechet, JOURNAL OF NUCLEAR MATERIALS, 541, 152336 (2020). (DOI: 10.1016/j.jnucmat.2020.152336) (abstract)
Atomic scale analysis of defect clustering and predictions of their concentrations in UO2+x, E Caglak and K Govers and D Lamoen and PE Labeau and M Verwerft, JOURNAL OF NUCLEAR MATERIALS, 541, 152403 (2020). (DOI: 10.1016/j.jnucmat.2020.152403) (abstract)
Free-surface effect on displacement cascades in BCC W: molecular dynamics study, HG Lee and S Yoo and B Lee and K Kang, NUCLEAR FUSION, 60, 126009 (2020). (DOI: 10.1088/1741-4326/abb038) (abstract)
Molecular dynamics investigation of the configuration and shape of helium clusters in tungsten, JL Wang and ZC Guo and WQ Dang and DP Liu, NUCLEAR FUSION, 60, 126015 (2020). (DOI: 10.1088/1741-4326/abb147) (abstract)
Microalloying effect in ternary Al-Sm-X (X = Ag, Au, Cu) metallic glasses studied by ab initio molecular dynamics, J Xi and G Bokas and LE Schultz and M Gao and L Zhao and Y Shen and JH Perepezko and D Morgan and I Szlufarska, COMPUTATIONAL MATERIALS SCIENCE, 185, 109958 (2020). (DOI: 10.1016/j.commatsci.2020.109958) (abstract)
Atomistic investigation of aging and rejuvenation in CuZr metallic glass under cyclic loading, P Wang and XH Yang, COMPUTATIONAL MATERIALS SCIENCE, 185, 109965 (2020). (DOI: 10.1016/j.commatsci.2020.109965) (abstract)
Atomistic mechanisms of twin-twin interactions in Cu nanopillars, G Sainath and S Goyal and A Nagesha, COMPUTATIONAL MATERIALS SCIENCE, 185, 109950 (2020). (DOI: 10.1016/j.commatsci.2020.109950) (abstract)
Interfacial characteristics between flattened CNT stacks and polyimides: A molecular dynamics study, SU Patil and MS Radue and WA Pisani and P Deshpande and H Xu and H Al Mahmud and T Dumitrica and GM Odegard, COMPUTATIONAL MATERIALS SCIENCE, 185, 109970 (2020). (DOI: 10.1016/j.commatsci.2020.109970) (abstract)
A DFT accurate machine learning description of molten ZnCl2 and its mixtures: 1. Potential development and properties prediction of molten ZnCl2, GCQ Pan and P Chen and H Yan and YT Lu, COMPUTATIONAL MATERIALS SCIENCE, 185, 109955 (2020). (DOI: 10.1016/j.commatsci.2020.109955) (abstract)
Molecular dynamics investigation of temperature effect and surface configurations on multiple impacts plastic deformation in a palladium- copper composite metal membrane (CMM): A cold gas dynamic spray (CGDS) process, ST Oyinbo and TC Jen, COMPUTATIONAL MATERIALS SCIENCE, 185, 109968 (2020). (DOI: 10.1016/j.commatsci.2020.109968) (abstract)
On the elastic modulus, and ultimate strength of Ge, Ge-Si nanowires, SKD Nath and NK Peyada and SG Kim, COMPUTATIONAL MATERIALS SCIENCE, 185, 109931 (2020). (DOI: 10.1016/j.commatsci.2020.109931) (abstract)
Size effect on mechanical properties of nanotwinned Mg2Si from molecular dynamics simulation, W Li and XL Zhang and B Duan and B Huang and M Huang and GD Li and PC Zhai, COMPUTATIONAL MATERIALS SCIENCE, 185, 109972 (2020). (DOI: 10.1016/j.commatsci.2020.109972) (abstract)
Second nearest-neighbor modified embedded atom method interatomic potentials for the Na unary and Na-Sn binary systems, YM Kim and WS Ko and BJ Lee, COMPUTATIONAL MATERIALS SCIENCE, 185, 109953 (2020). (DOI: 10.1016/j.commatsci.2020.109953) (abstract)
Interatomic potentials for Pt-C and Pd-C systems and a study of structure-adsorption relationship in large Pt/graphene system, GU Jeong and BJ Lee, COMPUTATIONAL MATERIALS SCIENCE, 185, 109946 (2020). (DOI: 10.1016/j.commatsci.2020.109946) (abstract)
Molecular dynamics study on interface formation and bond strength of impact-welded Mg-steel joints, JH Cheng and XH Hu and X Sun, COMPUTATIONAL MATERIALS SCIENCE, 185, 109988 (2020). (DOI: 10.1016/j.commatsci.2020.109988) (abstract)
Molecular dynamics study of fatigue mechanical properties and microstructural evolution of Ni-based single crystal superalloys under cyclic loading, B Chen and WP Wu and MX Chen and YF Guo, COMPUTATIONAL MATERIALS SCIENCE, 185, 109954 (2020). (DOI: 10.1016/j.commatsci.2020.109954) (abstract)
FoamExplorer: Automated measurement of ligaments and voids for atomistic systems, E Aparicio and EN Millan and CJ Ruestes and EM Bringa, COMPUTATIONAL MATERIALS SCIENCE, 185, 109942 (2020). (DOI: 10.1016/j.commatsci.2020.109942) (abstract)
Implementation of dynamic coupling in hybrid Molecular Dynamics-Lattice Boltzmann approach: Modeling aggregation of amphiphiles, X Yu and M Dutt, COMPUTER PHYSICS COMMUNICATIONS, 257, 107287 (2020). (DOI: 10.1016/j.cpc.2020.107287) (abstract)
Designing ultrahard nanostructured diamond through internal defects and interface engineering at different length scales, Q Zhang and CJ Wang and HJ Zhang and SH Zhang and ZR Liu and D Legut and S Veprek and RF Zhang, CARBON, 170, 394-402 (2020). (DOI: 10.1016/j.carbon.2020.08.036) (abstract)
Atomistic investigation of mechanical properties of metallic glass nanocomposites, XL Zhou and LQ Wang and CQ Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 085004 (2020). (DOI: 10.1088/1361-651X/abbd2c) (abstract)
Enhancing water desalination in graphene-based membranes via an oscillating electric field, V Mortazavi and A Moosavi and A Nouri- Borujerdi, DESALINATION, 495, 114672 (2020). (DOI: 10.1016/j.desal.2020.114672) (abstract)
Atomistic strain and structural analysis of 120 MeV Ni ions irradiated CdSe nanocrystals through molecular dynamics simulation method, D Nath and F Singh and R Das, VACUUM, 182, 109794 (2020). (DOI: 10.1016/j.vacuum.2020.109794) (abstract)
Solute segregation to near-coincidence site lattice grain boundaries in alpha-iron, MA Hendy and MH Hamza and HA Hegazi and TM Hatem, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 085006 (2020). (DOI: 10.1088/1361-651X/ab84c2) (abstract)
Dislocation nucleation from Zr-Nb bimetal interfaces cooperating with the dynamic evolution of interfacial dislocations, B Lin and JJ Li and ZJ Wang and JC Wang, INTERNATIONAL JOURNAL OF PLASTICITY, 135, 102830 (2020). (DOI: 10.1016/j.ijplas.2020.102830) (abstract)
Dynamics of edge dislocation in Cu-Ni solid solution alloys at atomic scale, IA Bryukhanov, INTERNATIONAL JOURNAL OF PLASTICITY, 135, 102834 (2020). (DOI: 10.1016/j.ijplas.2020.102834) (abstract)
Elastic properties of nanocrystalline materials of hexagonal symmetry: The core-shell model and atomistic estimates, K Kowalczyk-Gajewska and M Mazdziarz, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 157, 103393 (2020). (DOI: 10.1016/j.ijengsci.2020.103393) (abstract)
True origin of the size effect in cold-welded metallic nanocrystals, Y Cui and Y Toku and Y Kimura and Y Ju, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 187, 106102 (2020). (DOI: 10.1016/j.ijmecsci.2020.106102) (abstract)
Dynamics of respiratory droplets carrying SARS-CoV-2 virus in closed atmosphere, A Shadloo-Jahromi and O Bavi and MH Heydari and M Kharati- Koopaee and Z Avazzadeh, RESULTS IN PHYSICS, 19, 103482 (2020). (DOI: 10.1016/j.rinp.2020.103482) (abstract)
Ionization behavior of nanoporous polyamide membranes, CL Ritt and JR Werber and MY Wang and ZY Yang and YM Zhao and HJ Kulik and M Elimelech, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 30191-30200 (2020). (DOI: 10.1073/pnas.2008421117) (abstract)
Understanding fracture behavior of epoxy-based polymer using molecular dynamics simulation, CP Liu and WY Ning and LH Tam and ZC Yu, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 101, 107757 (2020). (DOI: 10.1016/j.jmgm.2020.107757) (abstract)
Molecular dynamics study of the effect of alloying elements and imperfections on linear friction welding of Cu and Ni metals, M Khodakarami and A Farzadi and A Ramazani, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 101, 107712 (2020). (DOI: 10.1016/j.jmgm.2020.107712) (abstract)
Aqueous solutions of hydroxyl-functionalized ionic liquids: Molecular dynamics studies, A Chandrakar and BL Bhargava, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 101, 107721 (2020). (DOI: 10.1016/j.jmgm.2020.107721) (abstract)
Molecular dynamics simulation of the material removal in the scratching of 4H-SiC and 6H-SiC substrates, ZG Tian and X Chen and XP Xu, INTERNATIONAL JOURNAL OF EXTREME MANUFACTURING, 2, 045104 (2020). (DOI: 10.1088/2631-7990/abc26c) (abstract)
Molecular-Scale Considerations of Enhanced Oil Recovery in Shale, M Mehana and QJ Kang and H Viswanathan, ENERGIES, 13, 6619 (2020). (DOI: 10.3390/en13246619) (abstract)
Machine-learning-driven discovery of polymers molecular structures with high thermal conductivity, MX Zhu and HG Song and QC Yu and JM Chen and HY Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 162, 120381 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120381) (abstract)
Light-induced latent heat reduction of silver nanofluids: A molecular dynamics simulation, C Zhao and W An and NP Gao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 162, 120343 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120343) (abstract)
Effects of surface temperature and wettability on explosive boiling of nanoscale water film over copper plate, P Bai and LP Zhou and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 162, 120375 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120375) (abstract)
Ion irradiation and modification: The role of coupled electronic and nuclear energy dissipation and subsequent nonequilibrium processes in materials, YW Zhang and WJ Weber, APPLIED PHYSICS REVIEWS, 7, 041307 (2020). (DOI: 10.1063/5.0027462) (abstract)
Role of dodecane on coal particle-bubble interaction in aqueous phase, ZQ Zhang and CS Wu and KF Yan, JOURNAL OF MOLECULAR LIQUIDS, 319, 114175 (2020). (DOI: 10.1016/j.molliq.2020.114175) (abstract)
Spreading behavior of AgCuTi/Cu at elevated temperatures: A molecular dynamics study, Y Yang and YX Liang and J Bi and S He and Y Bai and BS Li, JOURNAL OF MOLECULAR LIQUIDS, 319, 114332 (2020). (DOI: 10.1016/j.molliq.2020.114332) (abstract)
Atomistic simulation of the smectic a mesophase induced by halogen bond, C Wespiser and JW Xu and A Soldera, JOURNAL OF MOLECULAR LIQUIDS, 319, 113731 (2020). (DOI: 10.1016/j.molliq.2020.113731) (abstract)
Molecular dynamics simulation of the wetting characteristics of a nanofluid droplet on rough substrate, Z Wang and L Li and M Yang, JOURNAL OF MOLECULAR LIQUIDS, 319, 114204 (2020). (DOI: 10.1016/j.molliq.2020.114204) (abstract)
The molecular dynamics simulation of thermal manner of Ar/Cu nanofluid flow: The effects of spherical barriers size, A Mosavi and M Hekmatifar and A Alizadeh and D Toghraie and R Sabetvand and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 319, 114183 (2020). (DOI: 10.1016/j.molliq.2020.114183) (abstract)
The effect of foreign particles on liquid film evaporation at the nanoscale: A molecular dynamics simulation, Q Cao and YJ Chen and W Shao and XT Ma and C Zheng and Z Cui and Y Liu and B Yu, JOURNAL OF MOLECULAR LIQUIDS, 319, 114218 (2020). (DOI: 10.1016/j.molliq.2020.114218) (abstract)
Effects of mole fraction and surface wettability on evaporation of Ar/Kr mixtures: A molecular dynamics study, SY Cai and QB Li and WJ Li and L Zhang and XY Liu, JOURNAL OF MOLECULAR LIQUIDS, 319, 114189 (2020). (DOI: 10.1016/j.molliq.2020.114189) (abstract)
On the potential of ionic liquids to recover metals from the Martian regolith: Computational insights into interfacial interactions, A Asiaee and S Nouranian and S Jiang and AM Lopez and MR Fiske and JE Edmunson and ET Fox and WF Kaukler and H Alkhateb, JOURNAL OF MOLECULAR LIQUIDS, 319, 114208 (2020). (DOI: 10.1016/j.molliq.2020.114208) (abstract)
Superior Dynamic Penetration Resistance of Nanoscale Multilayer Polymer/Metal Films, MAN Dewapriya and RE Miller, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 87, 121009 (2020). (DOI: 10.1115/1.4048319) (abstract)
Adhesion and Interface Properties of Polydopamine and Polytetrafluoroethylene Thin Films, M Brownell and AK Nair, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 87, 121002 (2020). (DOI: 10.1115/1.4048098) (abstract)
Effect of Topological Defects on the Elasticity of Near-Ideal Polymer Networks, G Alame and L Brassart, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 87, 121006 (2020). (DOI: 10.1115/1.4048316) (abstract)
Effect of Electrolyte Cations on Organic Electrosynthesis: The Case of Adiponitrile Electrochemical Production, DE Blanco and R Atwi and S Sethuraman and A Lasri and J Morales and NN Rajput and MA Modestino, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 167, 155526 (2020). (DOI: 10.1149/1945-7111/abc766) (abstract)
Coalescence speed of two equal-sized nanobubbles, E Bird and J Zhou and Z Liang, PHYSICS OF FLUIDS, 32, 123304 (2020). (DOI: 10.1063/5.0030406) (abstract)
Interaction between nanoparticles and advancing ice-water interfaces: A molecular dynamics simulation, T Lin and XJ Quan and P Cheng and JJ Li and G Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 163, 120412 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120412) (abstract)
A phononic rectifier based on carbon schwarzite host-guest system, ZW Zhang and YL Ouyang and J Chen and S Volz, CHINESE PHYSICS B, 29, 124402 (2020). (DOI: 10.1088/1674-1056/abbbf9) (abstract)
Deformation nanomechanics and dislocation quantification at the atomic scale in nanocrystalline magnesium, MS Hasan and R Lee and WW Xu, JOURNAL OF MAGNESIUM AND ALLOYS, 8, 1296-1303 (2020). (DOI: 10.1016/j.jma.2020.08.014) (abstract)
{10(1)over-bar2} twinning nucleation in magnesium assisted by alternative sweeping of partial dislocations via an intermediate precursor, Z Zhang and JH Peng and JA Huang and P Guo and Z Liu and SC Song and Y Wang, JOURNAL OF MAGNESIUM AND ALLOYS, 8, 1102-1108 (2020). (DOI: 10.1016/j.jma.2020.06.012) (abstract)
Atomistic study on tensile fracture of densified silica glass and its dependence on strain rate*, ZQ Hu and JL Shao and YF Xie and Y Mei, CHINESE PHYSICS B, 29, 128101 (2020). (DOI: 10.1088/1674-1056/abb3f2) (abstract)
Vortex formation in a strongly coupled dusty plasma flow past an obstacle, Y Bailung and B Chutia and T Deka and A Boruah and SK Sharma and S Kumar and J Chutia and Y Nakamura and H Bailung, PHYSICS OF PLASMAS, 27, 123702 (2020). (DOI: 10.1063/5.0022356) (abstract)
Reduction of interfacial thermal resistance of overlapped graphene by bonding carbon chains*, YW Huang and WT Feng and XX Yu and CC Deng and N Yang, CHINESE PHYSICS B, 29, 126303 (2020). (DOI: 10.1088/1674-1056/abc677) (abstract)
Landslide hazard assessment by smoothed particle hydrodynamics with spatially variable soil properties and statistical rainfall distribution, H Mori and XY Chen and YF Leung and D Shimokawa and MK Lo, CANADIAN GEOTECHNICAL JOURNAL, 57, 1953-1969 (2020). (DOI: 10.1139/cgj-2019-0601) (abstract)
Characterization of irradiation-induced novel voids in alpha-quartz, N Okada and T Ohkubo and I Maruyama and K Murakami and K Suzuki, AIP ADVANCES, 10, 125212 (2020). (DOI: 10.1063/5.0029299) (abstract)
Ionic structure and decay length in highly concentrated confined electrolytes, N Anousheh and FJ Solis and V Jadhao, AIP ADVANCES, 10, 125312 (2020). (DOI: 10.1063/5.0028003) (abstract)
Insight in to the defect model, Li+ diffusion mechanism and doping level dependency of Li+ doping BPO4 by first principles and molecular dynamics method, YT Xie and QY Wang and FP Gu and M Shui and J Shu, SOLID STATE IONICS, 357, 115465 (2020). (DOI: 10.1016/j.ssi.2020.115465) (abstract)
Computational investigation of silicene/nickel anode for lithium-ion battery, AY Galashev, SOLID STATE IONICS, 357, 115463 (2020). (DOI: 10.1016/j.ssi.2020.115463) (abstract)
Ultrahigh-resolution scanning microwave impedance microscopy of moire lattices and superstructures, K Lee and MIB Utama and S Kahn and A Samudralas and N Lecontes and BR Yang and SP Wang and K Watanabe and T Taniguchi and MVP Altoe and GY Zhang and A Weber-Bargioni and M Crommie and PD Ashby and J June and F Wang and A Zettl, SCIENCE ADVANCES, 6, eabd1919 (2020). (DOI: 10.1126/sciadv.abd1919) (abstract)
An atomic-level perspective of shear band formation and interaction in monolithic metallic glasses, D Sopu and F Moitzi and N Mousseau and J Eckert, APPLIED MATERIALS TODAY, 21, 100828 (2020). (DOI: 10.1016/j.apmt.2020.100828) (abstract)
Organic monolayers disrupt plastic flow in metals, T Sugihara and A Udupa and K Viswanathan and JM Davis and S Chandrasekar, SCIENCE ADVANCES, 6, eabc8900 (2020). (DOI: 10.1126/sciadv.abc8900) (abstract)
Femtosecond quantification of void evolution during rapid material failure, J Coakley and A Higginbotham and D McGonegle and J Ilavsky and TD Swinburne and JS Wark and KM Rahman and VA Vorontsov and D Dye and TJ Lane and S Boutet and J Koglin and J Robinson and D Milathianaki, SCIENCE ADVANCES, 6, eabb4434 (2020). (DOI: 10.1126/sciadv.abb4434) (abstract)
Photoluminescence and structural similarity of crystals with oxide- fluoride stacking structure and oxyfluoride glass, K Shinozaki and S Sukenaga and K Ohara, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 128, 1030-1037 (2020). (DOI: 10.2109/jcersj2.20168) (abstract)
Physical origin of glass formation from multicomponent systems, YC Hu and H Tanaka, SCIENCE ADVANCES, 6, eabd2928 (2020). (DOI: 10.1126/sciadv.abd2928) (abstract)
Horizons of modern molecular dynamics simulation in digitalized solid freeform fabrication with advanced materials, S Goel and M Knaggs and G Goel and XW Zhou and HM Upadhyaya and VK Thakur and V Kumar and G Bizarri and A Tiwari and A Murphy and A Stukowski and A Matthews, MATERIALS TODAY CHEMISTRY, 18, 100356 (2020). (DOI: 10.1016/j.mtchem.2020.100356) (abstract)
Wrapping and unwrapping an indicaxanthin molecule: A computational approach, A Grassi and GM Lombardo and F Punzo, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1191, 113028 (2020). (DOI: 10.1016/j.comptc.2020.113028) (abstract)
Architecting neonicotinoid-scavenging nanocomposite hydrogels for environmental remediation, A Alammar and SH Park and I Ibrahim and D Arun and T Holtzl and LF Dumee and HN Lim and G Szekely, APPLIED MATERIALS TODAY, 21, 100878 (2020). (DOI: 10.1016/j.apmt.2020.100878) (abstract)
Atomistic study of grain-boundary segregation and grain-boundary diffusion in Al-Mg alloys, RK Koju and Y Mishin, ACTA MATERIALIA, 201, 596-603 (2020). (DOI: 10.1016/j.actamat.2020.10.029) (abstract)
The influence of alloying in stabilizing a faceted grain boundary structure, JL Priedeman and GB Thompson, ACTA MATERIALIA, 201, 329-340 (2020). (DOI: 10.1016/j.actamat.2020.10.085) (abstract)
Hydrogen clustering in bcc metals: Atomic origin and strong stress anisotropy, J Hou and XS Kong and CS Liu and J Song, ACTA MATERIALIA, 201, 23-35 (2020). (DOI: 10.1016/j.actamat.2020.09.048) (abstract)
Non-local cooperative atomic motions that govern dissipation in amorphous tantala unveiled by dynamical mechanical spectroscopy, F Puosi and F Fidecaro and S Capaccioli and D Pisignano and D Leporini, ACTA MATERIALIA, 201, 1-6 (2020). (DOI: 10.1016/j.actamat.2020.09.054) (abstract)
Nature-inspired design: p- toluenesulfonic acid-assisted hydrothermally engineered wood for solar steam generation, XQ Zhang and LT Yang and B Dang and JB Tao and SJ Li and SL Zhao and W Li and J Li and ZJ Chen and SX Liu, NANO ENERGY, 78, 105322 (2020). (DOI: 10.1016/j.nanoen.2020.105322) (abstract)
Molecular dynamics study of the nanoscale boiling heat transfer process on nanostructured surfaces, HQ Liu and S Ahmad and JT Chen and JY Zhao, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 119, 104963 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104963) (abstract)
A molecular dynamics study of surface wettability effects on heterogeneous bubble nucleation, Y Li and WJ Zhou and YH Zhang and BJ Qi and JJ Wei, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 119, 104991 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104991) (abstract)
Effects of functional groups and anion size on the charging mechanisms in layered electrode materials, K Xu and C Merlet and ZF Lin and H Shao and PL Taberna and L Miao and JJ Jiang and JX Zhu and P Simon, ENERGY STORAGE MATERIALS, 33, 460-469 (2020). (DOI: 10.1016/j.ensm.2020.08.030) (abstract)
Nano-scale simulation of oil-water-nanosilica-rock system: Wettability and rheological properties alteration using charged nanoparticles, JS Yekshaveh and A Jafari and Z Tohidi and RP Salehi, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 195, 107724 (2020). (DOI: 10.1016/j.petrol.2020.107724) (abstract)
Evolution of shear wave velocity during triaxial compression, TT Dutta and M Otsubo and R Kuwano and C O'Sullivan, SOILS AND FOUNDATIONS, 60, 1357-1370 (2020). (DOI: 10.1016/j.sandf.2020.07.008) (abstract)
Interdependent Linear Complexion Structure and Dislocation Mechanics in Fe-Ni, V Turlo and TJ Rupert, CRYSTALS, 10, 1128 (2020). (DOI: 10.3390/cryst10121128) (abstract)
Influence of Diamond-Like Carbon Coating on the Channel Deformation of Injection-Molded Microfluidic Chips during the Demolding Process, YL Wang and BY Jiang and MY Zhou and JC Chen and C Weng, POLYMERS, 12, 2914 (2020). (DOI: 10.3390/polym12122914) (abstract)
Scaling Theory of a Polymer Ejecting from a Cavity into a Semi-Space, PY Hsiao, POLYMERS, 12, 3014 (2020). (DOI: 10.3390/polym12123014) (abstract)
Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence, M Weiss and M Brehm, MOLECULES, 25, 5861 (2020). (DOI: 10.3390/molecules25245861) (abstract)
Thermal kinetic and mechanical behaviors of pressure-assisted Cu nanoparticles sintering: A molecular dynamics study, D Hu and Z Cui and JJ Fan and XJ Fan and GQ Zhang, RESULTS IN PHYSICS, 19, 103486 (2020). (DOI: 10.1016/j.rinp.2020.103486) (abstract)
Understanding the influences of Mg doping on the physical properties of SrMoO3 perovskite, KM Hossain and MZ Hasan and ML Ali, RESULTS IN PHYSICS, 19, 103337 (2020). (DOI: 10.1016/j.rinp.2020.103337) (abstract)
Machine Learning-Assisted High-Throughput Molecular Dynamics Simulation of High-Mechanical Performance Carbon Nanotube Structure, Y Xiang and K Shimoyama and K Shirasu and G Yamamoto, NANOMATERIALS, 10, 2459 (2020). (DOI: 10.3390/nano10122459) (abstract)
Molecular Dynamics Simulations of Ion Drift in Nanochannel Water Flow, F Sofos and T Karakasidis and IE Sarris, NANOMATERIALS, 10, 2373 (2020). (DOI: 10.3390/nano10122373) (abstract)
A Legendre-Fenchel Transform for Molecular Stretching Energies, E Bering and D Bedeaux and S Kjelstrup and A de Wijn and I Latella and JM Rubi, NANOMATERIALS, 10, 2355 (2020). (DOI: 10.3390/nano10122355) (abstract)
Research paper Investigation on void growth and coalescence in single crystal copper under high-strain-rate tensile loading by atomistic simulation, LY Zhao and Y Liu, MECHANICS OF MATERIALS, 151, 103615 (2020). (DOI: 10.1016/j.mechmat.2020.103615) (abstract)
Investigation on void growth and coalescence in single crystal copper under high-strain-rate tensile loading by atomistic simulation, LY Zhao and Y Liu, MECHANICS OF MATERIALS, 151 (2020). (abstract)
Mechanical behavior of tetragonal zirconia nanopillars subjected to uniaxial loading: A molecular dynamics study, JC Zhang and M Zhang and L Deng and JS Jin and P Gong and XY Wang, MECHANICS OF MATERIALS, 151, 103666 (2020). (DOI: 10.1016/j.mechmat.2020.103666) (abstract)
Toughening alpha-Ti by dislocation-induced phase transformation at crack tips, H Zhang and XQ Ou and S Ni and M Song, MECHANICS OF MATERIALS, 151, 103629 (2020). (DOI: 10.1016/j.mechmat.2020.103629) (abstract)
Enhancing mechanism of interfacial metal element on the thermal transport across Cu-graphene interfaces revealed by molecular dynamics simulations, X Wang and XL Wang and Z Wang and YL Guo and YP Wang, MATERIALS TODAY COMMUNICATIONS, 25, 101431 (2020). (DOI: 10.1016/j.mtcomm.2020.101431) (abstract)
Effect of external electric field on hydrogen-related defect in amorphous silica, R Wang and G Li and N Yang and AM He and SQ Duan and WD Chu, MATERIALS TODAY COMMUNICATIONS, 25, 101631 (2020). (DOI: 10.1016/j.mtcomm.2020.101631) (abstract)
Molecular dynamics simulations of brittle to ductile transition in failure mechanism of silicon nitride nanoporous membranes, AK Shargh and GR Madejski and JL McGrath and N Abdolrahim, MATERIALS TODAY COMMUNICATIONS, 25, 101657 (2020). (DOI: 10.1016/j.mtcomm.2020.101657) (abstract)
Molecular dynamics simulation on deformation behavior of DLC films based on gamma-Fe/CrN matrix, W Shao and ZJ Shi and LX Rao and XL Xing and YF Zhou and QX Yang, MATERIALS TODAY COMMUNICATIONS, 25, 101460 (2020). (DOI: 10.1016/j.mtcomm.2020.101460) (abstract)
Surface generation mechanism of monocrystalline materials under arbitrary crystal orientations in nanoscale cutting, H Liu and YB Guo and PY Zhao, MATERIALS TODAY COMMUNICATIONS, 25, 101505 (2020). (DOI: 10.1016/j.mtcomm.2020.101505) (abstract)
Study on micro-crack propagation behavior of single-crystal alpha-Ti under shear stress based on molecular dynamics, JY Li and LG Dong and X Zang and XM Zhang and WH Zhao and F Wang, MATERIALS TODAY COMMUNICATIONS, 25, 101622 (2020). (DOI: 10.1016/j.mtcomm.2020.101622) (abstract)
Effect of decomposition of chemically precipitated Al(OH)(3) on nano silicon carbide experimental and reaxff molecular dynamic study, G Erdogan, MATERIALS TODAY COMMUNICATIONS, 25, 101683 (2020). (DOI: 10.1016/j.mtcomm.2020.101683) (abstract)
The Effects of Grain Boundary Misorientation on the Mechanical Properties and Mechanism of Plastic Deformation of Ni/Ni3Al: A Molecular Dynamics Study, J Ding and SL Zhang and Q Tong and LS Wang and X Huang and K Song and SQ Lu, MATERIALS, 13, 5715 (2020). (DOI: 10.3390/ma13245715) (abstract)
Critical Shear Rate of Polymer-Enhanced Hydraulic Fluids, P Panwar and P Michael and M Devlin and A Martini, LUBRICANTS, 8, 102 (2020). (DOI: 10.3390/lubricants8120102) (abstract)
Nanoscale Stick-Slip Behavior of Na-Montmorillonite Clay, B Abbasi and B Muhunthan and I Salehinia and HM Zbib, JOURNAL OF ENGINEERING MECHANICS, 146, 04020138 (2020). (DOI: 10.1061/(ASCE)EM.1943-7889.0001881) (abstract)
Elastic Coefficients of beta-HMX as Functions of Pressure and Temperature from Molecular Dynamics, A Pereverzev and T Sewell, CRYSTALS, 10, 1123 (2020). (DOI: 10.3390/cryst10121123) (abstract)
Accuracy of Machine Learning Potential for Predictions of Multiple- Target Physical Properties, YL Ouyang and ZW Zhang and CQ Yu and J He and G Yan and J Chen, CHINESE PHYSICS LETTERS, 37, 126301 (2020). (DOI: 10.1088/0256-307X/37/12/126301) (abstract)
Molecular dynamics simulation of cavitation in a Lennard-Jones liquid at negative pressures, VG Baidakov and KR Protsenko, CHEMICAL PHYSICS LETTERS, 760, 138030 (2020). (DOI: 10.1016/j.cplett.2020.138030) (abstract)
Design, Screening, and Testing of Non-Rational Peptide Libraries with Antimicrobial Activity: In Silico and Experimental Approaches, PR Puentes and MC Henao and CE Torres and SC Gomez and LA Gomez and JC Burgos and P Arbelaez and JF Osma and C Munoz-Camargo and LH Reyes and JC Cruz, ANTIBIOTICS-BASEL, 9, 854 (2020). (DOI: 10.3390/antibiotics9120854) (abstract)
Cavitation Mean Expectation Time in a Stretched Lennard-Jones Fluid under Confinement, M Pellegrin and Y Bouret and F Celestini and X Noblin, LANGMUIR, 36, 14181-14188 (2020). (DOI: 10.1021/acs.langmuir.0c01886) (abstract)
First principles molecular dynamics investigation on the water-ion interaction: A case of diluted CsI solution, Y Ding, CHEMICAL PHYSICS LETTERS, 760, 137996 (2020). (DOI: 10.1016/j.cplett.2020.137996) (abstract)
Role of pore geometry in gas separation using nanoporous graphene - A study in contrast between equilibrium and non-equilibrium cases, R Arjun and B Raghavan and T Gupta, CHEMICAL PHYSICS LETTERS, 760, 137971 (2020). (DOI: 10.1016/j.cplett.2020.137971) (abstract)
The Effects of Hydrogen Distribution on the Elastic Properties and Hydrogen-Induced Hardening and Softening of alpha-Fe, Z Wang and XM Shi and XS Yang and ZH Liu and SQ Shi and XQ Ma, APPLIED SCIENCES-BASEL, 10, 8958 (2020). (DOI: 10.3390/app10248958) (abstract)
Unbound Natural Organic Matter Competes with Nanoparticles for Internalization Receptors During Cell Uptake, YT Zhao and S Yan and B Huang and LY Yang and HM Ding and P Wang and AJ Miao, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 54, 15215-15224 (2020). (DOI: 10.1021/acs.est.0c03950) (abstract)
Microstructure and mechanical properties of (TiB plus TiC)/Ti composites fabricated in situ via selective laser melting of Ti and B4C powders, C Han and R Babicheva and JDQ Chua and U Ramamurty and SB Tor and CN Sun and K Zhou, ADDITIVE MANUFACTURING, 36, 101466 (2020). (DOI: 10.1016/j.addma.2020.101466) (abstract)
Influence of Surface Curvature on Silicon Sputtering by Low-Energy Ar Ions, AA Sycheva, TECHNICAL PHYSICS LETTERS, 46, 1184-1187 (2020). (DOI: 10.1134/S1063785020120135) (abstract)
Molecular dynamics simulations of separator-cathode interfacial thermal transport in a Li-ion cell, A Dhakane and V Varshney and J Liu and H Heinz and A Jain, SURFACES AND INTERFACES, 21, 100674 (2020). (DOI: 10.1016/j.surfin.2020.100674) (abstract)
Study on the influence of anisotropy of ZnGeP2 single crystal on its surface cutting quality, ZH Cao and H Yang and SL Sun and YH Liu and M Zhang and XJ Dai, OPTICAL MATERIALS, 110, 110383 (2020). (DOI: 10.1016/j.optmat.2020.110383) (abstract)
Revealing the decomposition behavior of hexanitrostilbene and aluminum nanoparticles composites: A reactive molecular dynamics simulation, Y Zhao and JS Zhao and FQ Zhao and SY Xu and XH Ju, ACTA ASTRONAUTICA, 177, 320-331 (2020). (DOI: 10.1016/j.actaastro.2020.07.042) (abstract)
Study of the Parameters of Laser-Induced Shock Waves for Laser Shock Peening of Silicon, EI Mareev and BV Rumiantsev and FV Potemkin, JETP LETTERS, 112, 739-744 (2020). (DOI: 10.1134/S0021364020230095) (abstract)
Dynamic drags acting on moving defects in discrete dispersive media: From dislocation to low-angle grain boundary, S Kim and K Kang and SY Kim, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 145, 104166 (2020). (DOI: 10.1016/j.jmps.2020.104166) (abstract)
Wetting transition of a nanodrop on switchable hydrophilic-hydrophobic surfaces, JR Choudhuri and P Natha, SURFACES AND INTERFACES, 21, 100628 (2020). (DOI: 10.1016/j.surfin.2020.100628) (abstract)
Frank-Kasper Z16 local structures in Cu-Zr metallic glasses, AKA Lu and K Nishio and T Morishita and K Ohara and Z Lu and A Hirata, PHYSICAL REVIEW B, 102, 184201 (2020). (DOI: 10.1103/PhysRevB.102.184201) (abstract)
Model interatomic potentials for Fe-Ni-Cr-Co-Al high-entropy alloys, D Farkas and A Caro, JOURNAL OF MATERIALS RESEARCH, 35, 3031-3040 (2020). (DOI: 10.1557/jmr.2020.294) (abstract)
Self-healing of asphalt binder with cohesive failure: Insights from molecular dynamics simulation, W Sun and H Wang, CONSTRUCTION AND BUILDING MATERIALS, 262, 120538 (2020). (DOI: 10.1016/j.conbuildmat.2020.120538) (abstract)
Improving recycled asphalt using sustainable hybrid rejuvenators with enhanced intercalation into oxidized asphaltenes nanoaggregates, A Samieadel and AI Rajib and KPR Dandamudi and SG Deng and EH Fini, CONSTRUCTION AND BUILDING MATERIALS, 262, 120090 (2020). (DOI: 10.1016/j.conbuildmat.2020.120090) (abstract)
Fracture toughness of fly ash-based geopolymer gels: Evaluations using nanoindentation experiment and molecular dynamics simulation, GA Lyngdoh and S Nayak and NMA Krishnan and S Das, CONSTRUCTION AND BUILDING MATERIALS, 262, 120797 (2020). (DOI: 10.1016/j.conbuildmat.2020.120797) (abstract)
Molecular Dynamics Simulation Study of N-2/CO2 Displacement Process of Methane Hydrate, WL Song and XL Sun and GG Zhou and WQ Huang and GW Lu and C Wu, CHEMISTRYSELECT, 5, 13936-13950 (2020). (DOI: 10.1002/slct.202003845) (abstract)
The wetting characteristics of molten Ag-Cu-Au on Cu substrates: a molecular dynamics study, Y Yang and YX Liang and J Bi and Y Bai and S He and BS Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 25904-25917 (2020). (DOI: 10.1039/d0cp03337e) (abstract)
Nanopore sensing of single-biomolecules: a new procedure to identify protein sequence motifs from molecular dynamics, A Nicolai and A Rath and P Delarue and P Senet, NANOSCALE, 12, 22743-22753 (2020). (DOI: 10.1039/d0nr05185c) (abstract)
Phonon thermal rectification in hybrid graphene-C3N: a molecular dynamics simulation, O Farzadian and A Razeghiyadaki and C Spitas and KV Kostas, NANOTECHNOLOGY, 31, 485401 (2020). (DOI: 10.1088/1361-6528/abb04b) (abstract)
Crystal Structure Prediction of Binary Alloys via Deep Potential, HD Wang and YZ Zhang and LF Zhang and H Wang, FRONTIERS IN CHEMISTRY, 8, 589795 (2020). (DOI: 10.3389/fchem.2020.589795) (abstract)
A simple kinetic parameter indicating the origin of the relaxations induced by point(-like) defects in metallic crystals and glasses, AS Makarov and RA Konchakov and YP Mitrofanov and MA Kretova and NP Kobelev and VA Khonik, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 495701 (2020). (DOI: 10.1088/1361-648X/abaf93) (abstract)
A review on nonlinear DNA physics, D Chevizovich and D Michieletto and A Mvogo and F Zakiryanov and S Zdravkovic, ROYAL SOCIETY OPEN SCIENCE, 7, 200774 (2020). (DOI: 10.1098/rsos.200774) (abstract)
Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery, A Bunker and T Rog, FRONTIERS IN MOLECULAR BIOSCIENCES, 7, 604770 (2020). (DOI: 10.3389/fmolb.2020.604770) (abstract)
Effects of the Filler Property, Electron-Phonon Coupling on Thermal Conductivity, and Strain Rate on the Mechanical Property of Polyethylene Nanocomposites, B Zhang and YM Liang and W Liu and ZC Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 26001-26011 (2020). (DOI: 10.1021/acs.jpcc.0c07489) (abstract)
DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning, S Tovey and AN Krishnamoorthy and G Sivaraman and JC Guo and C Benmore and A Heuer and C Holm, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 25760-25768 (2020). (DOI: 10.1021/acs.jpcc.0c08870) (abstract)
Hydrogen Bonds Significantly Enhance Out-of-Plane Thermal and Electrical Transport in 2D Graphamid: Implications for Energy Conversion and Storage, H Ma and C Li and ZT Tian, ACS APPLIED NANO MATERIALS, 3, 11090-11097 (2020). (DOI: 10.1021/acsanm.0c02261) (abstract)
Strain-Controlled Dynamic Rotation of Twisted 2D Atomic Layers for Tunable Nanomechanical Systems, S Bagchi and HT Johnson and HB Chew, ACS APPLIED NANO MATERIALS, 3, 10878-10884 (2020). (DOI: 10.1021/acsanm.0c02140) (abstract)
Solid-like Behaviors Govern Evaporative Transport in Adsorbed Water Nanofilms, K Montazeri and MJA Qomi and YJ Won, ACS APPLIED MATERIALS & INTERFACES, 12, 53416-53424 (2020). (DOI: 10.1021/acsami.0c13647) (abstract)
Effects of Ion Size and Dielectric Constant on Ion Transport and Transference Number in Polymer Electrolytes, KH Shen and LM Hall, MACROMOLECULES, 53, 10086-10096 (2020). (DOI: 10.1021/acs.macromol.0c02161) (abstract)
REACTER: A Heuristic Method for Reactive Molecular Dynamics, JR Gissinger and BD Jensen and KE Wise, MACROMOLECULES, 53, 9953-9961 (2020). (DOI: 10.1021/acs.macromol.0c02012) (abstract)
Molecular Simulation of Thermosetting Polymer Hardening: Reactive Events Enabled by Controlled Topology Transfer, RH Meissner and J Konrad and B Boll and B Fiedler and D Zahn, MACROMOLECULES, 53, 9698-9705 (2020). (DOI: 10.1021/acs.macromol.0c02222) (abstract)
Observation of Transient and Asymptotic Driven Structural States of Tungsten Exposed to Radiation, DR Mason and S Das and PM Derlet and SL Dudarev and AJ London and HB Yu and NW Phillips and D Yang and K Mizohata and RQ Xu and F Hofmann, PHYSICAL REVIEW LETTERS, 125, 225503 (2020). (DOI: 10.1103/PhysRevLett.125.225503) (abstract)
Molecular dynamics modeling of the influence forming process parameters on the structure and morphology of a superconducting spin valve, A Vakhrushev and A Fedotov and V Boian and R Morari and A Sidorenko, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 11, 1776-1788 (2020). (DOI: 10.3762/bjnano.11.160) (abstract)
Nanoscale Friction Behavior of Transition-Metal Dichalcogenides: Role of the Chalcogenide, MR Vazirisereshk and K Hasz and MQ Zhao and ATC Johnson and RW Carpick and A Martini, ACS NANO, 14, 16013-16021 (2020). (DOI: 10.1021/acsnano.0c07558) (abstract)
Anomalous Freezing of Low-Dimensional Water Confined in Graphene Nanowrinkles, T Verhagen and J Klimes and B Pacakova and M Kalbac and J Vejpravova, ACS NANO, 14, 15587-15594 (2020). (DOI: 10.1021/acsnano.0c03161) (abstract)
Deep machine learning interatomic potential for liquid silica, IA Balyakin and SV Rempel and RE Ryltsev and AA Rempel, PHYSICAL REVIEW E, 102, 052125 (2020). (DOI: 10.1103/PhysRevE.102.052125) (abstract)
The role of temperature in the rigidity-controlled fracture of elastic networks, J Tauber and AR Kok and J van der Gucht and S Dussi, SOFT MATTER, 16, 9975-9985 (2020). (DOI: 10.1039/d0sm01063d) (abstract)
The charge reduction rate for multiply charged polymer ions via ion-ion recombination at atmospheric pressure, T Tamadate and H Higashi and CJ Hogan and T Seto, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 25215-25226 (2020). (DOI: 10.1039/d0cp03989f) (abstract)
Selective adsorption of monovalent cations in porous electrodes, K Kiyohara and Y Yamamoto and Y Kawai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 25184-25194 (2020). (DOI: 10.1039/d0cp04396f) (abstract)
The Born model can accurately describe electrostatic ion solvation, TT Duignan and XS Zhao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 25126-25135 (2020). (DOI: 10.1039/d0cp04148c) (abstract)
Short range order and network connectivity in amorphous AsTe3: a first principles, machine learning, and XRD study, G Delaizir and A Piarristeguy and A Pradel and O Masson and A Bouzid, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 24895-24906 (2020). (DOI: 10.1039/d0cp03383a) (abstract)
Assessing long-range contributions to the charge asymmetry of ion adsorption at the air-water interface, SJ Cox and DG Thorpe and PR Shaffer and PL Geissler, CHEMICAL SCIENCE, 11, 11791-11800 (2020). (DOI: 10.1039/d0sc01947j) (abstract)
Entropic factors and structural motifs of triblock-terpolymer-based patchy nanoparticles, N Moreno and B Sutisna and E Fried, NANOSCALE, 12, 22059-22069 (2020). (DOI: 10.1039/d0nr06192a) (abstract)
Capturing the nuclear quantum effects in molecular dynamics for lattice thermal conductivity calculations: Using ice as example, RP Luo and K Yu, JOURNAL OF CHEMICAL PHYSICS, 153, 194105 (2020). (DOI: 10.1063/5.0022013) (abstract)
Kinetic energy deposited into a nanodroplet, cluster, or molecule in a sticking collision with background gas, JH Liang and VV Kresin, JOURNAL OF CHEMICAL PHYSICS, 153, 196101 (2020). (DOI: 10.1063/5.0031865) (abstract)
Irradiation-enhanced torsional buckling capacity of carbon nanotube bundles, J Wallace and D Chen and L Shao, JOURNAL OF APPLIED PHYSICS, 128, 195902 (2020). (DOI: 10.1063/5.0013229) (abstract)
Molecular dynamics study of interface thermal resistance in asymmetric nanochannel, T Mei and ZX Chen and L Yang and HM Zhu and RC Miao, ACTA PHYSICA SINICA, 69, 224701 (2020). (DOI: 10.7498/aps.69.20200491) (abstract)
Efficient perturbation-tracking method for directly probing the spectral phonon properties from molecular dynamics simulations, ZX Zheng and Y Li and X Chen and YP Chen, PHYSICAL REVIEW E, 102, 053311 (2020). (DOI: 10.1103/PhysRevE.102.053311) (abstract)
Non-Gaussian distribution of displacements for Lennard-Jones particles in equilibrium, A Pachalieva and AJ Wagner, PHYSICAL REVIEW E, 102, 053310 (2020). (DOI: 10.1103/PhysRevE.102.053310) (abstract)
Development of a general-purpose machine-learning interatomic potential for aluminum by the physically informed neural network method, GPP Pun and V Yamakov and J Hickman and EH Glaessgen and Y Mishin, PHYSICAL REVIEW MATERIALS, 4, 113807 (2020). (DOI: 10.1103/PhysRevMaterials.4.113807) (abstract)
Nano Heat Pump Based on Reverse Thermo-osmosis Effect, J Li and R Long and B Zhang and RG Yang and W Liu and ZC Liu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 9856-9861 (2020). (DOI: 10.1021/acs.jpclett.0c02475) (abstract)
Interface-Controlled Thermal Rectification Phenomenon of Monolayer Graphene/Boron Nitride Heterosheet, SY Zhuang and YD Liu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 9731-9737 (2020). (DOI: 10.1021/acs.jpclett.0c02993) (abstract)
SCC-DFTB Parameters for Fe-C Interactions, C Liu and ER Batista and NF Aguirre and P Yang and MJ Cawkwell and E Jakubikova, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 9674-9682 (2020). (DOI: 10.1021/acs.jpca.0c08202) (abstract)
Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics, O Yonder and G Schmitz and C Hattig and R Schmid and P Debiagi and C Hasse and A Locaspi and T Faravelli, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 9626-9637 (2020). (DOI: 10.1021/acs.jpca.0c07133) (abstract)
Combined light- and heat-induced shape memory behavior of anthracene- based epoxy elastomers, YZ Li and M Goswami and YH Zhang and T Liu and JW Zhang and MR Kessler and LW Wang and O Rios, SCIENTIFIC REPORTS, 10, 20214 (2020). (DOI: 10.1038/s41598-020-77246-0) (abstract)
Interaction of Poly(methyl acrylate) with Carbon Nanotubes as a Function of CNT Diameter, Chirality, and Temperature, A Garley and PJ Arias-Monje and SE Hoff and M Sharp and S Kumar and H Heinz, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 25632-25644 (2020). (DOI: 10.1021/acs.jpcc.0c08626) (abstract)
Internal Forces within the Layered Structure of Na-Montmorillonite Hydrates: Molecular Dynamics Simulation, YC Li and SJ Wei and N Xu and Y He, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 25557-25567 (2020). (DOI: 10.1021/acs.jpcc.0c07597) (abstract)
Molecular Dynamics Simulations of Mineral Surface Wettability by Water Versus CO2: Thin Films, Contact Angles, and Capillary Pressure in a Silica Nanopore, EWH Sun and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 25382-25395 (2020). (DOI: 10.1021/acs.jpcc.0c07948) (abstract)
Caffeine Adsorption on Natural and Synthetic Smectite Clays: Adsorption Mechanism and Effect of Interlayer Cation Valence, H Sakuma and K Tamura and K Hashi and M Kamon, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 25369-25381 (2020). (DOI: 10.1021/acs.jpcc.0c07834) (abstract)
Computational Evaluation of Carriers in Facilitated Transport Membranes for Postcombustion Carbon Capture, XP Deng and CL Zou and Y Han and LC Lin and WSW Ho, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 25322-25330 (2020). (DOI: 10.1021/acs.jpcc.0c07627) (abstract)
Mechanical Properties of CH4-CO2 Heteroclathrate Hydrates, K Xu and L Yang and JJ Liu and ZS Zhang and JY Wu, ENERGY & FUELS, 34, 14368-14378 (2020). (DOI: 10.1021/acs.energyfuels.0c02430) (abstract)
Non-Arrhenius diffusion in bcc titanium: Vacancy-interstitialcy model, G Smirnov, PHYSICAL REVIEW B, 102, 184110 (2020). (DOI: 10.1103/PhysRevB.102.184110) (abstract)
Water-free Localization of Anion at Anode for Small-Concentration Water-in-Salt Electrolytes Confined in Boron-Nitride Nanotube, BS Chava and YB Wang and VS Sivasankar and S Das, CELL REPORTS PHYSICAL SCIENCE, 1, 100246 (2020). (DOI: 10.1016/j.xcrp.2020.100246) (abstract)
Unified Approach to Enhanced Sampling, M Invernizzi and PM Piaggi and M Parrinello, PHYSICAL REVIEW X, 10, 041034 (2020). (DOI: 10.1103/PhysRevX.10.041034) (abstract)
Understanding the effects of intercalated molecules on structural superlubric contacts, Y Cheng and M Ma, PHYSICAL REVIEW MATERIALS, 4, 113606 (2020). (DOI: 10.1103/PhysRevMaterials.4.113606) (abstract)
Spatiotemporal Formation and Growth Kinetics of Polyelectrolyte Complex Micelles with Millisecond Resolution, H Wu and JM Ting and BY Yu and NE Jackson and SQ Meng and JJ de Pablo and MV Tirrell, ACS MACRO LETTERS, 9, 1674-1680 (2020). (DOI: 10.1021/acsmacrolett.0c00543) (abstract)
Modulating Microphase Separation of Lamellae-Forming Diblock Copolymers via Ionic Junctions, W Li and JMY Carrillo and BG Sumpter and R Kumar, ACS MACRO LETTERS, 9, 1667-1673 (2020). (DOI: 10.1021/acsmacrolett.0c00592) (abstract)
Molecular Dynamics Study of Bubble Nucleation on an Ideally Smooth Substrate, YJ Chen and XJ Chen and B Yu and Y Zou and WQ Tao, LANGMUIR, 36, 13725-13734 (2020). (DOI: 10.1021/acs.langmuir.0c02832) (abstract)
Failure and Recovery of Droplet Nucleation and Growth on Damaged Nanostructures: A Molecular Dynamics Study, GH Tang and D Niu and L Guo and JL Xu, LANGMUIR, 36, 13716-13724 (2020). (DOI: 10.1021/acs.langmuir.0c02809) (abstract)
Ion-Specific Adsorption on Bare Gold (Au) Nanoparticles in Aqueous Solutions: Double-Layer Structure and Surface Potentials, ZJ Li and VG Ruiz and M Kanduc and J Dzubiella, LANGMUIR, 36, 13457-13468 (2020). (DOI: 10.1021/acs.langmuir.0c02097) (abstract)
Analysis of Chemical Reaction Process after Pentaerythritol Tetranitrate Hot Spot Ignition, YP Zhang and QK Li and YH He, ACS OMEGA, 5, 28984-28991 (2020). (DOI: 10.1021/acsomega.0c03133) (abstract)
Coalbed methane diffusion and water blocking effects investigated by mesoscale all-atom molecular dynamic simulations, QZ Zhu and L Lin and Z Liu and YX Luo and HM Fan and W Guo and C Zhang and SS Wang and WJ Luo, RSC ADVANCES, 10, 41747-41754 (2020). (DOI: 10.1039/d0ra07967g) (abstract)
Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data, KJ Harmon and K Letchworth-Weaver and AP Gaiduk and F Giberti and F Gygi and MKY Chan and P Fenter and G Galli, PHYSICAL REVIEW MATERIALS, 4, 113805 (2020). (DOI: 10.1103/PhysRevMaterials.4.113805) (abstract)
Molecular dynamics computations of brine-CO2/CH4-shale contact angles: Implications for CO2 sequestration and enhanced gas recovery, XR Yu and J Li and ZX Chen and KL Wu and LY Zhang and G Hui and M Yang, FUEL, 280, 118590 (2020). (DOI: 10.1016/j.fuel.2020.118590) (abstract)
The evolution of configuration and final state of graphene on rough iron surface, X He and QS Bai and RQ Shen and FH Zhang and YB Guo, APPLIED SURFACE SCIENCE, 530, 147084 (2020). (DOI: 10.1016/j.apsusc.2020.147084) (abstract)
Prediction of thermodynamic properties of organic mixtures: Combining molecular simulations with classical thermodynamics, A Ravichandran and H Tun and R Khare and CC Chen, FLUID PHASE EQUILIBRIA, 523, 112759 (2020). (DOI: 10.1016/j.fluid.2020.112759) (abstract)
Monitoring micro-structural evolution during aluminum sintering and understanding the sintering mechanism of aluminum nanoparticles: A molecular dynamics study, J Jiang and PW Chen and WF Sun, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 57, 92-100 (2020). (DOI: 10.1016/j.jmst.2020.03.068) (abstract)
Probing deformation mechanisms of gradient nanostructured CrCoNi medium entropy alloy, J Li and L Li and C Jiang and QH Fang and F Liu and Y Liu and PK Liaw, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 57, 85-91 (2020). (DOI: 10.1016/j.jmst.2020.03.064) (abstract)
A delayed yielding transition in mechanically annealed binary glasses at finite temperature, NV Priezjev, JOURNAL OF NON-CRYSTALLINE SOLIDS, 548, 120324 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120324) (abstract)
Structural and energetic properties of P3HT and PCBM layers on the Ag (111) surface, C Trapalis and E Lidorikis and DG Papageorgiou, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1190, 112997 (2020). (DOI: 10.1016/j.comptc.2020.112997) (abstract)
Mechanical properties of helically twisted carbyne fibers, YS Zhao and QT Luo and JY Wu and C Sui and LY Tong and XD He and C Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 186, 105823 (2020). (DOI: 10.1016/j.ijmecsci.2020.105823) (abstract)
Conformationally tuned antibacterial oligomers target the peptidoglycan of Gram-positive bacteria, AJ Christofferson and A Elbourne and S Cheeseman and Y Shi and M Rolland and D Cozzolino and J Chapman and CF McConville and RJ Crawford and PY Wang and NP Truong and A Anastasaki and VK Truong, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 580, 850-862 (2020). (DOI: 10.1016/j.jcis.2020.07.090) (abstract)
A molecular dynamics investigation into deformation mechanism of nanotwinned Cu/high entropy alloy FeCoCrNi nanolaminates, H Feng and SY Cui and HT Chen and XH Song and QH Fang and J Li and B Liu and F Liu, SURFACE & COATINGS TECHNOLOGY, 401, 126325 (2020). (DOI: 10.1016/j.surfcoat.2020.126325) (abstract)
Molecular simulation of double layer expansion mechanism during low- salinity waterflooding, M Mehana and M Fahes and QJ Kang and H Viswanathan, JOURNAL OF MOLECULAR LIQUIDS, 318, 114079 (2020). (DOI: 10.1016/j.molliq.2020.114079) (abstract)
Interfacial phenomena during Fenton reaction on starch stabilized magnetite nanoparticles: Molecular dynamics and experimental investigations, J Kuntail and S Pal and I Sinha, JOURNAL OF MOLECULAR LIQUIDS, 318, 114037 (2020). (DOI: 10.1016/j.molliq.2020.114037) (abstract)
Prediction of the interaction between HIV viruses and Human Serum Albumin (HSA) molecules using an equilibrium dynamics simulation program for application in bio medical science, A Karimipour and A Karimipour and NA Jolfaei and M Hekmatifar and D Toghraie and R Sabetvand and S Rostami, JOURNAL OF MOLECULAR LIQUIDS, 318, 113989 (2020). (DOI: 10.1016/j.molliq.2020.113989) (abstract)
The study of asphaltene desorption from the iron surface with molecular dynamics method, M Hekmatifar and D Toghraie and A Khosravi and F Saberi and F Soltani and R Sabetvand and AS Goldanlou, JOURNAL OF MOLECULAR LIQUIDS, 318, 114325 (2020). (DOI: 10.1016/j.molliq.2020.114325) (abstract)
Investigation of iron carbide (Fe3C) corrosion in water and acidic solution using ReaxFF molecular dynamics, N Farzi and MH Hydarifard and ME Izadi and H Sabzyan, JOURNAL OF MOLECULAR LIQUIDS, 318, 114006 (2020). (DOI: 10.1016/j.molliq.2020.114006) (abstract)
Investigation of additives nanoparticles and sphere barriers effects on the fluid flow inside a nanochannel impressed by an extrinsic electric field: A molecular dynamics simulation, A Asgari and Q Nguyen and A Karimipour and QV Bach and M Hekmatifar and R Sabetvand, JOURNAL OF MOLECULAR LIQUIDS, 318, 114023 (2020). (DOI: 10.1016/j.molliq.2020.114023) (abstract)
Elastomeric high-kappa composites of low dielectric loss tangent: Experiment and simulation, Y Ko and H Yoon and S Kwon and H Lee and M Park and I Jeon and JA Lim and S Chung and SS Lee and BJ Sung and JH Kim and H Kim, COMPOSITES PART B-ENGINEERING, 201, 108337 (2020). (DOI: 10.1016/j.compositesb.2020.108337) (abstract)
Geometry and molecular arrangement of phosphatidylcholine- montmorillonite bioclays via classical molecular dynamics simulation, P Grancic and D Tunega, APPLIED CLAY SCIENCE, 198, 105815 (2020). (DOI: 10.1016/j.clay.2020.105815) (abstract)
Atomistic simulations to study point defect dynamics in bi-crystalline niobium, D Singh and P Sharma and A Parashar, MATERIALS CHEMISTRY AND PHYSICS, 255, 123628 (2020). (DOI: 10.1016/j.matchemphys.2020.123628) (abstract)
Forced oscillation dynamics of surface nanobubbles, D Dockar and L Gibelli and MK Borg, JOURNAL OF CHEMICAL PHYSICS, 153, 184705 (2020). (DOI: 10.1063/5.0028437) (abstract)
Densification of single-walled carbon nanotube films: Mesoscopic distinct element method simulations and experimental validation, G Drozdov and I Ostanin and H Xu and YZ Wang and T Dumitrica and A Grebenko and AP Tsapenko and Y Gladush and G Ermolaev and VS Volkov and S Eibl and U Rude and AG Nasibulin, JOURNAL OF APPLIED PHYSICS, 128, 184701 (2020). (DOI: 10.1063/5.0025505) (abstract)
Conformation and dynamics of ring polymers under symmetric thin film confinement, TR Zhang and KI Winey and RA Riggleman, JOURNAL OF CHEMICAL PHYSICS, 153, 184905 (2020). (DOI: 10.1063/5.0024729) (abstract)
Magnetic viscoelastic behavior in a colloidal ferrofluid, R Peredo- Ortiz and M Hernandez-Contreras and R Hernandez-Gomez, JOURNAL OF CHEMICAL PHYSICS, 153, 184903 (2020). (DOI: 10.1063/5.0021186) (abstract)
Does the Sastry transition control cavitation in simple liquids?, CM Gish and K Nan and RS Hoy, JOURNAL OF CHEMICAL PHYSICS, 153, 184504 (2020). (DOI: 10.1063/5.0023236) (abstract)
Dynamics of a driven confined polyelectrolyte solution, D Bagchi and MO de la Cruz, JOURNAL OF CHEMICAL PHYSICS, 153, 184904 (2020). (DOI: 10.1063/5.0027049) (abstract)
A molecular dynamics study on the chemical reaction of Ni/Al reactive intermetallics, JR Feng and R Liu and FY Gao and Q Zhou and RJ Yang and HF Wang and PW Chen, JOURNAL OF APPLIED PHYSICS, 128, 185901 (2020). (DOI: 10.1063/5.0023588) (abstract)
Strain effects in core-shell PtCo nanoparticles: a comparison of experimental observations and computational modelling, T Ellaby and A Varambhia and XN Luo and L Briquet and M Sarwar and D Ozkaya and D Thompsett and PD Nellist and CK Skylaris, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 24784-24795 (2020). (DOI: 10.1039/d0cp04318d) (abstract)
Water flow inside various geometric nano-confinement channels, XJ Xu and YY Zhao and JC Wang and N Zhang and CL Wang and JC Zhang and N Wei, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 24633-24639 (2020). (DOI: 10.1039/d0cp04491a) (abstract)
Extension of transferable coarse-grained models to dicationic ionic liquids, M Moosavi and ZO Memar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 24431-24445 (2020). (DOI: 10.1039/d0cp03709e) (abstract)
Nanoscale thin-film flows with thermal fluctuations and slip, YX Zhang and JE Sprittles and DA Lockerby, PHYSICAL REVIEW E, 102, 053105 (2020). (DOI: 10.1103/PhysRevE.102.053105) (abstract)
Embracing the Chaos: Alloying Adds Stochasticity to Twin Embryo Growth, Y Hu and V Turlo and IJ Beyerlein and S Mahajan and EJ Lavernia and JM Schoenung and TJ Rupert, PHYSICAL REVIEW LETTERS, 125, 205503 (2020). (DOI: 10.1103/PhysRevLett.125.205503) (abstract)
Chiral Polyurea from Tartaric Acid Derived and Lysine Backbone: A Synthetic and Computational Study, GC Unay and E Yildirim and A Akdag, CHEMISTRYSELECT, 5, 13358-13369 (2020). (DOI: 10.1002/slct.202003534) (abstract)
Constrained minimal-interface structures in polycrystalline copper with extremely fine grains, XY Li and ZH Jin and X Zhou and K Lu, SCIENCE, 370, 831-+ (2020). (DOI: 10.1126/science.abe1267) (abstract)
Effect of Annealing on Structure and Diffusion in Hydrated Nafion Membranes, AV Lyulin and S Sengupta and A Varughese and P Komarov and A Venkatnathan, ACS APPLIED POLYMER MATERIALS, 2, 5058-5066 (2020). (DOI: 10.1021/acsapm.0c00875) (abstract)
The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design, K Choudhary and KF Garrity and ACE Reid and B DeCost and AJ Biacchi and AHR Walker and Z Trautt and J Hattrick-Simpers and AG Kusne and A Centrone and A Davydov and J Jiang and R Pachter and G Cheon and E Reed and A Agrawal and XF Qian and V Sharma and HL Zhuang and SV Kalinin and BG Sumpter and G Pilania and P Acar and S Mandal and K Haule and D Vanderbilt and K Rabe and F Tavazza, NPJ COMPUTATIONAL MATERIALS, 6, 173 (2020). (DOI: 10.1038/s41524-020-00440-1) (abstract)
Topologically derived dislocation theory for twist and stretch moire superlattices in bilayer graphene, E Annevelink and HT Johnson and E Ertekin, PHYSICAL REVIEW B, 102, 184107 (2020). (DOI: 10.1103/PhysRevB.102.184107) (abstract)
Modified clustering algorithm for molecular simulation, FC de Oliveira and S Khani and JM Maia and FW Tavares, MOLECULAR SIMULATION, 46, 1453-1466 (2020). (DOI: 10.1080/08927022.2020.1839661) (abstract)
Salt Effects on the Structure and Dynamics of Interfacial Water on Calcite Probed by Equilibrium Molecular Dynamics Simulations, A Ali and TTB Le and A Striolo and DR Cole, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 24822-24836 (2020). (DOI: 10.1021/acs.jpcc.0c07621) (abstract)
Characterizing the Tensile Strength of Metastable Grain Boundaries in Silicon Carbide Using Machine Learning, DMD Zapiain and M Guziewski and SP Coleman and R Dingreville, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 24809-24821 (2020). (DOI: 10.1021/acs.jpcc.0c07590) (abstract)
Graphene origami structures with superflexibility and highly tunable auxeticity, DT Ho and SY Kim and U Schwingenschlogl, PHYSICAL REVIEW B, 102, 174106 (2020). (DOI: 10.1103/PhysRevB.102.174106) (abstract)
Symmetry-breaking bifurcations and hysteresis in compressible Taylor- Couette flow of a dense gas: a molecular dynamics study, N Gopan and M Alam, JOURNAL OF FLUID MECHANICS, 902, A18 (2020). (DOI: 10.1017/jfm.2020.534) (abstract)
Preventing cement-based materials failure by embedding Fe2O3 nanoparticles, M Laanaiya and A Zaoui, CONSTRUCTION AND BUILDING MATERIALS, 260, 120466 (2020). (DOI: 10.1016/j.conbuildmat.2020.120466) (abstract)
A combined simulation and experiment study on polyisoprene rubber composites, BG Xie and H Wang and RL Lu and H Wang and R Xia and P Chen and JS Qian, COMPOSITES SCIENCE AND TECHNOLOGY, 200, 108398 (2020). (DOI: 10.1016/j.compscitech.2020.108398) (abstract)
Strategies for simultaneous strengthening and toughening via nanoscopic intracrystalline defects in a biogenic ceramic, ZF Deng and HS Chen and T Yang and Z Jia and JC Weaver and PD Shevchenko and F De Carlo and R Mirzaeifar and L Li, NATURE COMMUNICATIONS, 11, 5678 (2020). (DOI: 10.1038/s41467-020-19416-2) (abstract)
How Does Monomer Structure Affect the Interfacial Dynamics of Supported Ultrathin Polymer Films?, AN Storey and WG Zhang and JF Douglas and FW Starr, MACROMOLECULES, 53, 9654-9664 (2020). (DOI: 10.1021/acs.macromol.0c01413) (abstract)
Onsager Transport Coefficients and Transference Numbers in Polyelectrolyte Solutions and Polymerized Ionic Liquids, KD Fong and J Self and BD McCloskey and KA Persson, MACROMOLECULES, 53, 9503-9512 (2020). (DOI: 10.1021/acs.macromol.0c02001) (abstract)
Degradation of Block Copolymer Films Confined in Elastic Media: Molecular Dynamics Simulations, R Sayko and ZL Wang and HY Liang and ML Becker and AV Dobrynin, MACROMOLECULES, 53, 9460-9469 (2020). (DOI: 10.1021/acs.macromol.0c01795) (abstract)
Design of Polymer Blend Electrolytes through a Machine Learning Approach, BK Wheatle and EF Fuentes and NA Lynd and V Ganesan, MACROMOLECULES, 53, 9449-9459 (2020). (DOI: 10.1021/acs.macromol.0c01547) (abstract)
Energy Renormalization for Coarse-Graining a Biomimetic Copolymer, Poly(catechol-styrene), M Dunbar and S Keten, MACROMOLECULES, 53, 9397-9405 (2020). (DOI: 10.1021/acs.macromol.0c01217) (abstract)
Universality in Spatio-Temporal High-Mobility Domains Across the Glass Transition from Bulk Polymers to Single Chains, L Alzate-Vargas and N Onofrio and A Strachan, MACROMOLECULES, 53, 9375-9385 (2020). (DOI: 10.1021/acs.macromol.0c00853) (abstract)
Optimization of a New Reactive Force Field for Silver-Based Materials, C Dulong and B Madebene and S Monti and J Richardi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 7089-7099 (2020). (DOI: 10.1021/acs.jctc.0c00480) (abstract)
Reduced methane recovery at high pressure due to methane trapping in shale nanopores, CW Neil and M Mehana and RP Hjelm and ME Hawley and EB Watkins and YM Mao and H Viswanathan and QJ Kang and HW Xu, COMMUNICATIONS EARTH & ENVIRONMENT, 1, 49 (2020). (DOI: 10.1038/s43247-020-00047-w) (abstract)
Polymer-Clay Nanocomposite Solid-State Electrolyte with Selective Cation Transport Boosting and Retarded Lithium Dendrite Formation, YM Jeon and S Kim and M Lee and WB Lee and JH Park, ADVANCED ENERGY MATERIALS, 2003114 (2020). (DOI: 10.1002/aenm.202003114) (abstract)
Machine learning potentials for multicomponent systems: The Ti-Al binary system, A Seko, PHYSICAL REVIEW B, 102, 174104 (2020). (DOI: 10.1103/PhysRevB.102.174104) (abstract)
Shuffling mode competition leads to directionally anisotropic mobility of faceted Sigma 11 boundaries in fcc metals, MJ McCarthy and TJ Rupert, PHYSICAL REVIEW MATERIALS, 4, 113402 (2020). (DOI: 10.1103/PhysRevMaterials.4.113402) (abstract)
Chemical bonding in metallic glasses from machine learning and crystal orbital Hamilton population, AR Ferreira, PHYSICAL REVIEW MATERIALS, 4, 113603 (2020). (DOI: 10.1103/PhysRevMaterials.4.113603) (abstract)
Embedded atom method potential for hydrogen on palladium surfaces, RA Ciufo and G Henkelman, JOURNAL OF MOLECULAR MODELING, 26, 336 (2020). (DOI: 10.1007/s00894-020-04588-x) (abstract)
Oxygen depletion in FLASH ultra-high-dose-rate radiotherapy: A molecular dynamics simulation, R Abolfath and D Grosshans and R Mohan, MEDICAL PHYSICS, 47, 6551-6561 (2020). (DOI: 10.1002/mp.14548) (abstract)
Size dependent influence of contact line pinning on wetting of nano- textured/patterned silica surfaces, HG Ozcelik and E Satiroglu and M Barisik, NANOSCALE, 12, 21376-21391 (2020). (DOI: 10.1039/d0nr05392a) (abstract)
Charging-driven coarsening and melting of a colloidal nanoparticle monolayer at an ionic liquid-vacuum interface, CG Bischak and JG Raybin and JW Kruppe and NS Ginsberg, SOFT MATTER, 16, 9578-9589 (2020). (DOI: 10.1039/d0sm01395a) (abstract)
Aging of living polymer networks: a model with patchy particles, S Iubini and M Baiesi and E Orlandini, SOFT MATTER, 16, 9543-9552 (2020). (DOI: 10.1039/d0sm01391a) (abstract)
Temperature gradient-driven motion and assembly of two-dimensional (2D) materials on the liquid surface: a theoretical framework and molecular dynamics simulation, YS Wen and QC Liu and YS Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 24097-24108 (2020). (DOI: 10.1039/d0cp03834b) (abstract)
Dynamics of confined water and its interplay with alkali cations in sodium aluminosilicate hydrate gel: insights from reactive force field molecular dynamics, GA Lyngdoh and R Kumar and NMA Krishnan and S Das, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 23707-23724 (2020). (DOI: 10.1039/d0cp04646a) (abstract)
Molecular dynamics simulation of CO2-switchable surfactant regulated reversible emulsification/demulsification processes of a dodecane-saline system, LH Zhang and XC Lu and XD Liu and Q Li and YX Cheng and QF Hou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 23574-23585 (2020). (DOI: 10.1039/d0cp03904g) (abstract)
Shape control of soft patchy nanoparticles under confinement, IEV Rosales and L Rovigatti and E Bianchi and CN Likos and E Locatelli, NANOSCALE, 12, 21188-21197 (2020). (DOI: 10.1039/d0nr05058j) (abstract)
Enhanced nanoparticle rejection in aligned boron nitride nanotube membranes, S Casanova and S Mistry and S Mazinani and MK Borg and YMJ Chew and D Mattia, NANOSCALE, 12, 21138-21145 (2020). (DOI: 10.1039/d0nr04058d) (abstract)
Computationally efficient approach for the identification of ice- binding surfaces and how they bind ice, PM Naullage and AK Metya and V Molinero, JOURNAL OF CHEMICAL PHYSICS, 153, 174106 (2020). (DOI: 10.1063/5.0021631) (abstract)
Mechanical properties of graphene-CNT van der Waals heterostructures: a molecular dynamics study, V Menon and A Buldum, NANOTECHNOLOGY, 31, 455707 (2020). (DOI: 10.1088/1361-6528/abaa4e) (abstract)
Memory effects in fluctuating dynamic density-functional theory: theory and simulations, A Russo and MA Duran-Olivencia and P Yatsyshin and S Kalliadasis, JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 53, 445007 (2020). (DOI: 10.1088/1751-8121/ab9e8d) (abstract)
Dynamic Observation of Dendritic Quasicrystal Growth upon Laser-Induced Solid-State Transformation, IS Han and JT McKeown and L Tang and CZ Wang and H Parsamehr and ZC Xi and YR Lu and MJ Kramer and AJ Shahani, PHYSICAL REVIEW LETTERS, 125, 195503 (2020). (DOI: 10.1103/PhysRevLett.125.195503) (abstract)
A molecular dynamics study on the mechanical properties of Fe-Ni alloy nanowires and their temperature dependence, JX Chen and PT Li and EE Lin, RSC ADVANCES, 10, 40084-40091 (2020). (DOI: 10.1039/d0ra07831j) (abstract)
Strengthening mechanisms of graphene in copper matrix nanocomposites: A molecular dynamics study, YH Zhang and Q An and JJ Li and BB Lu and WW Wu and R Xia, JOURNAL OF MOLECULAR MODELING, 26, 335 (2020). (DOI: 10.1007/s00894-020-04595-y) (abstract)
Modified single-wall carbon nanotube for reducing fouling in perfluorinated membrane-based reverse electrodialysis, SA Shah and SY Choi and S Cho and M Shahbabaei and R Singh and D Kim, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 30703-30719 (2020). (DOI: 10.1016/j.ijhydene.2020.08.111) (abstract)
Mechanical Properties of Glassy Nanopillars: A Comparative, Computational Study of Size Effects in Nanoglasses and Homogeneous Bulk Glasses, O Adjaoud and K Albe, FRONTIERS IN MATERIALS, 7, 544660 (2020). (DOI: 10.3389/fmats.2020.544660) (abstract)
Computational study of the formation of aluminum-graphene nanocrystallites, AY Galashev and OR Rakhmanova, PHYSICS LETTERS A, 384, 126790 (2020). (DOI: 10.1016/j.physleta.2020.126790) (abstract)
Wettability behavior of nanodroplets on copper surfaces with hierarchical nanostructures, MY Zhang and LJ Ma and Q Wang and P Hao and X Zheng, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 604, 125291 (2020). (DOI: 10.1016/j.colsurfa.2020.125291) (abstract)
Simulating transient heat transfer in graphene at finite Knudsen number via the Boltzmann transport equation and molecular dynamics, JG Christenson and MP Kroonblawd and RA Austin and LE Fried and RJ Phillips, PHYSICAL REVIEW B, 102, 205406 (2020). (DOI: 10.1103/PhysRevB.102.205406) (abstract)
Crystallographic orientation effect on cutting-based single atomic layer removal, WK Xie and FZ Fang, FRONTIERS OF MECHANICAL ENGINEERING, 15, 631-644 (2020). (DOI: 10.1007/s11465-020-0599-x) (abstract)
Structure of disordered TiO2 phases from ab initio based deep neural network simulations, MFC Andrade and A Selloni, PHYSICAL REVIEW MATERIALS, 4, 113803 (2020). (DOI: 10.1103/PhysRevMaterials.4.113803) (abstract)
Vibrational Spectra of the OH Radical in Water: Ab Initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals, C Apostolidou, ADVANCED THEORY AND SIMULATIONS, 3, 2000174 (2020). (DOI: 10.1002/adts.202000174) (abstract)
Bathochromic Shift in the UV-Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations, FC Bononi and ZK Chen and D Rocca and O Andreussi and T Hullar and C Anastasio and D Donadio, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 9288-9298 (2020). (DOI: 10.1021/acs.jpca.0c07038) (abstract)
Unsupervised Learning-Based Multiscale Model of Thermochemistry in 1,3,5-Trinitro-1,3,5-triazinane (RDX), MN Sakano and A Hamed and EM Kober and N Grilli and BW Hamilton and MM Islam and M Koslowski and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 9141-9155 (2020). (DOI: 10.1021/acs.jpca.0c07320) (abstract)
Core-Satellite Gold Nanoparticle Complexes Grown by Inert Gas-Phase Condensation, JL Zhao and A Mayoral and L Martinez and MP Johansson and F Djurabekova and Y Huttel, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 24441-24450 (2020). (DOI: 10.1021/acs.jpcc.0c07346) (abstract)
Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer Simulations, C Andreani and G Romanelli and A Parmentier and R Senesi and AI Kolesnikov and HY Ko and MFC Andrade and R Car, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 9461-9467 (2020). (DOI: 10.1021/acs.jpclett.0c02547) (abstract)
Anomalous versus Normal Room-Temperature Diffusion of Metal Adatoms on Graphene, V Gervilla and M Zarshenas and DG Sangiovanni and K Sarakinos, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 8930-8936 (2020). (DOI: 10.1021/acs.jpclett.0c02375) (abstract)
Tailoring a Three-Phase Microenvironment for High-Performance Oxygen Reduction Reaction in Proton Exchange Membrane Fuel Cells, ZP Zhao and MD Hossain and CC Xu and ZJ Lu and YS Liu and SH Hsieh and I Lee and WP Gao and J Yang and BV Merinov and W Xue and ZY Liu and JX Zhou and ZT Luo and XQ Pan and F Zaera and JH Guo and XF Duan and WA Goddard and Y Huang, MATTER, 3, 1774-1790 (2020). (DOI: 10.1016/j.matt.2020.09.025) (abstract)
Heat current anticorrelation effects leading to thermal conductivity reduction in nanoporous Si, LD Oliveira and SA Hosseini and A Greaney and N Neophytou, PHYSICAL REVIEW B, 102, 205405 (2020). (DOI: 10.1103/PhysRevB.102.205405) (abstract)
Electro-strengthening of the additively manufactured Ti-6Al-4V alloy, D Waryoba and Z Islam and T Reutzel and A Haque, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 798, 140062 (2020). (DOI: 10.1016/j.msea.2020.140062) (abstract)
Effect of hydrogen on vacancy diffusion, SE Restrepo and H Lambert and AT Paxton, PHYSICAL REVIEW MATERIALS, 4, 113601 (2020). (DOI: 10.1103/PhysRevMaterials.4.113601) (abstract)
Statistics of dislocation avalanches in FCC and BCC metals: dislocation mechanisms and mean swept distances across microsample sizes and temperatures, J Alcala and J Ocenasek and J Varillas and JA El-Awady and JM Wheeler and J Michler, SCIENTIFIC REPORTS, 10, 19024 (2020). (DOI: 10.1038/s41598-020-75934-5) (abstract)
Coarse-grained modelling of DNA plectoneme pinning in the presence of base-pair mismatches, PR Desai and S Brahmachari and JF Marko and S Das and KC Neuman, NUCLEIC ACIDS RESEARCH, 48, 10713-10725 (2020). (DOI: 10.1093/nar/gkaa836) (abstract)
High-Index Faceted RuCo Nanoscrews for Water Electrosplitting, T Zhu and J Huang and BL Huang and N Zhang and SH Liu and Q Yao and SC Haw and YC Chang and CW Pao and JM Chen and Q Shao and ZW Hu and YH Ma and XQ Huang, ADVANCED ENERGY MATERIALS, 2002860 (2020). (DOI: 10.1002/aenm.202002860) (abstract)
Expanded scaling relations for locomotion in sloped or cohesive granular beds, Q Zhang and S Townsend and K Kamrin, PHYSICAL REVIEW FLUIDS, 5, 114301 (2020). (DOI: 10.1103/PhysRevFluids.5.114301) (abstract)
Confinement effects on the mechanical heterogeneity of polymer fiber glasses, T Kwon and BJ Sung, PHYSICAL REVIEW E, 102, 052501 (2020). (DOI: 10.1103/PhysRevE.102.052501) (abstract)
Do Internal and External Surfaces of Metal-Organic Frameworks Have the Same Hydrophobicity? Insights from Molecular Simulations, A von Wedelstedt and HY Chen and G Kalies and RQ Snurr, LANGMUIR, 36, 13070-13078 (2020). (DOI: 10.1021/acs.langmuir.0c02527) (abstract)
Data-Driven Polymer Model for Mechanistic Exploration of Diploid Genome Organization, YF Qi and A Reyes and SE Johnstone and MJ Aryee and BE Bernstein and B Zhang, BIOPHYSICAL JOURNAL, 119, 1905-1916 (2020). (DOI: 10.1016/j.bpj.2020.09.009) (abstract)
Modeling Fibrillogenesis of Collagen-Mimetic Molecules, AE Hafner and NG Gyori and CA Bench and LK Davis and A Saric, BIOPHYSICAL JOURNAL, 119, 1791-1799 (2020). (DOI: 10.1016/j.bpj.2020.09.013) (abstract)
Prediction of the relaxation modulus of a fluoroelastomer using molecular dynamics simulation, E Tamir and S Srebnik and A Sidess, CHEMICAL ENGINEERING SCIENCE, 225, 115786 (2020). (DOI: 10.1016/j.ces.2020.115786) (abstract)
Machine learning driven simulated deposition of carbon films: From low- density to diamondlike amorphous carbon, MA Caro and G Csanyi and T Laurila and VL Deringer, PHYSICAL REVIEW B, 102, 174201 (2020). (DOI: 10.1103/PhysRevB.102.174201) (abstract)
Closing the gap between theory and experiment for lithium manganese oxide spinels using a high-dimensional neural network potential, M Eckhoff and F Schonewald and M Risch and CA Volkert and PE Blochl and J Behler, PHYSICAL REVIEW B, 102, 174102 (2020). (DOI: 10.1103/PhysRevB.102.174102) (abstract)
Molecular Dynamics Simulations of Molten Magnesium Chloride Using Machine-Learning-Based Deep Potential, WS Liang and GM Lu and JG Yu, ADVANCED THEORY AND SIMULATIONS, 3, 2000180 (2020). (DOI: 10.1002/adts.202000180) (abstract)
Near-ideal strength and large compressive deformability of a nano-dual- phase glass-crystal alloy in sub-micron, G Wu and LG Sun and LL Zhu and C Liu and Q Wang and Y Bao and J Lu, SCRIPTA MATERIALIA, 188, 290-295 (2020). (DOI: 10.1016/j.scriptamat.2020.07.056) (abstract)
Ferroelasticity in MgSiO3 bridgmanite: Assessing the intrinsic structure and motion of ((1)over-bar10) twin walls with atomic-scale simulations, P Hirel and P Carrez and P Cordier, SCRIPTA MATERIALIA, 188, 102-106 (2020). (DOI: 10.1016/j.scriptamat.2020.07.016) (abstract)
Between supercritical liquids and gases - Reconciling dynamic and thermodynamic state transitions, DT Banuti and M Raju and M Ihme, JOURNAL OF SUPERCRITICAL FLUIDS, 165, 104895 (2020). (DOI: 10.1016/j.supflu.2020.104895) (abstract)
Investigations on 6FDA/BPDA-DAM polymer melt properties and CO2 adsorption using molecular dynamics simulations, PK Roy and K Kumar and FM Thakkar and AD Pathak and KG Ayappa and PK Maiti, JOURNAL OF MEMBRANE SCIENCE, 613, 118377 (2020). (DOI: 10.1016/j.memsci.2020.118377) (abstract)
Water and humic acid transport in graphene-derived membrane: Mechanisms and implications to functional membrane design, LL Qin and JE Tobiason and HO Huang, JOURNAL OF MEMBRANE SCIENCE, 613, 118441 (2020). (DOI: 10.1016/j.memsci.2020.118441) (abstract)
Anharmonicities in the temperature-dependent bending rigidity of BC3 monolayer, MS Mrudul and S Thomas and KM Ajith, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 146, 109574 (2020). (DOI: 10.1016/j.jpcs.2020.109574) (abstract)
Filamentary and interface switching of CMOS-compatible Ta2O5 memristor for non-volatile memory and synaptic devices, JH Ryu and F Hussain and C Mahata and M Ismail and Y Abbas and MH Kim and C Choi and BG Park and S Kim, APPLIED SURFACE SCIENCE, 529, 147167 (2020). (DOI: 10.1016/j.apsusc.2020.147167) (abstract)
Cooling rate dependence of Ni-catalyzed transformation of amorphous carbon into graphene in rapid thermal processing: An experimental and reactive molecular dynamics study, XW Li and HC Li and KR Lee and AY Wang, APPLIED SURFACE SCIENCE, 529, 147042 (2020). (DOI: 10.1016/j.apsusc.2020.147042) (abstract)
OpenFSI: A highly efficient and portable fluid-structure simulation package based on immersed-boundary method, HL Ye and ZQ Shen and WK Xian and T Zhang and S Tang and Y Li, COMPUTER PHYSICS COMMUNICATIONS, 256, 107463 (2020). (DOI: 10.1016/j.cpc.2020.107463) (abstract)
Insights into NinTim clusters adsorption and diffusion on B2-NiTi phase from atomistic simulations, L El Atouani and K Sbiaai and A Hasnaoui, SURFACE SCIENCE, 701, 121655 (2020). (DOI: 10.1016/j.susc.2020.121655) (abstract)
Insights into the mechanisms affecting water/oil interfacial tension as a function of salt types and concentrations, M Alhosani and D Asthagiri and M Puerto and WG Chapman, FLUID PHASE EQUILIBRIA, 522, 112771 (2020). (DOI: 10.1016/j.fluid.2020.112771) (abstract)
Atomic simulation of crystal orientation effect on coating surface generation mechanisms in cold spray, PY Zhao and Q Zhang and YB Guo and H Liu and ZQ Deng, COMPUTATIONAL MATERIALS SCIENCE, 184, 109859 (2020). (DOI: 10.1016/j.commatsci.2020.109859) (abstract)
Grain boundary structure search by using an evolutionary algorithm with effective mutation methods, CM Yang and MF Zhang and L Qi, COMPUTATIONAL MATERIALS SCIENCE, 184, 109812 (2020). (DOI: 10.1016/j.commatsci.2020.109812) (abstract)
The solid-liquid interface free energy of Al: A comparison between molecular dynamics calculations and experimental measurements, R Yan and SD Ma and WZ Sun and T Jing and HB Dong, COMPUTATIONAL MATERIALS SCIENCE, 184, 109910 (2020). (DOI: 10.1016/j.commatsci.2020.109910) (abstract)
{10-12} twin boundaries migration accompanied by void in magnesium, CL Xu and L Yuan and DB Shan and B Guo, COMPUTATIONAL MATERIALS SCIENCE, 184, 109857 (2020). (DOI: 10.1016/j.commatsci.2020.109857) (abstract)
Thermal conductivity of monolayer hexagonal boron nitride: From defective to amorphous, X Wu and Q Han, COMPUTATIONAL MATERIALS SCIENCE, 184, 109938 (2020). (DOI: 10.1016/j.commatsci.2020.109938) (abstract)
Nano-cutting mechanical properties and microstructure evolution mechanism of amorphous/single crystal alloy interface, PC Wang and JG Yu and QX Zhang, COMPUTATIONAL MATERIALS SCIENCE, 184, 109915 (2020). (DOI: 10.1016/j.commatsci.2020.109915) (abstract)
Molecular dynamics simulation and experimental investigation of structural transformation and graphitization in diamond during friction, CC Wang and X Song and XT Shen and FH Sun, COMPUTATIONAL MATERIALS SCIENCE, 184, 109862 (2020). (DOI: 10.1016/j.commatsci.2020.109862) (abstract)
Molecular dynamics simulation study of a polymer droplet transport over an array of spherical nanoparticles, A Thomas and NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 184, 109872 (2020). (DOI: 10.1016/j.commatsci.2020.109872) (abstract)
Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems, S Starikov and I Gordeev and Y Lysogorskiy and L Kolotova and S Makarov, COMPUTATIONAL MATERIALS SCIENCE, 184, 109891 (2020). (DOI: 10.1016/j.commatsci.2020.109891) (abstract)
On the nature of the structural transitions between anti-Mackay stacking, chiral stacking and their thermal stability in AgCu nanoalloys, M Settem and AK Kanjarla, COMPUTATIONAL MATERIALS SCIENCE, 184, 109822 (2020). (DOI: 10.1016/j.commatsci.2020.109822) (abstract)
Atomistic simulation of interfacial properties and damage mechanism in graphene nanoplatelet/epoxy composites, AA Sahraei and AH Mokarizadeh and M Foroutan and D George and D Rodrigue and M Baniassadi, COMPUTATIONAL MATERIALS SCIENCE, 184, 109888 (2020). (DOI: 10.1016/j.commatsci.2020.109888) (abstract)
Influence of rolling temperature on the structural evolution and residual stress generation of nanocrystalline Nickel during nano-rolling process, KV Reddy and S Pal, COMPUTATIONAL MATERIALS SCIENCE, 184, 109935 (2020). (DOI: 10.1016/j.commatsci.2020.109935) (abstract)
Tuning thermal resistance of SiC crystal/amorphous layered nanostructures via changing layer thickness, QF Liu and WS Yu and H Luo and X Ren and SP Shen, COMPUTATIONAL MATERIALS SCIENCE, 184, 109868 (2020). (DOI: 10.1016/j.commatsci.2020.109868) (abstract)
Effect of interatomic potentials on modeling the nanostructure of amorphous carbon by liquid quenching method, QK Liu and LQ Li and YR Jeng and GY Zhang and CJ Shuai and XH Zhu, COMPUTATIONAL MATERIALS SCIENCE, 184, 109939 (2020). (DOI: 10.1016/j.commatsci.2020.109939) (abstract)
Atomistic simulations of the face-centered-cubic-to-hexagonal-close- packed phase transformation in the equiatomic CoCrFeMnNi high entropy alloy under high compression, KT Hsieh and YY Lin and CH Lu and JR Yang and PK Liaw and CL Kuo, COMPUTATIONAL MATERIALS SCIENCE, 184, 109864 (2020). (DOI: 10.1016/j.commatsci.2020.109864) (abstract)
Migration energy barriers and diffusion anisotropy of point defects on tungsten surfaces, JN Hao and S JIn and GH Lu and HX Xu, COMPUTATIONAL MATERIALS SCIENCE, 184, 109893 (2020). (DOI: 10.1016/j.commatsci.2020.109893) (abstract)
Machine learning approach to automated analysis of atomic configuration of molecular dynamics simulation, T Fukuya and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 184, 109880 (2020). (DOI: 10.1016/j.commatsci.2020.109880) (abstract)
Reliability of molecular dynamics interatomic potentials for modeling of titanium in additive manufacturing processes, SA Etesami and M Laradji and E Asadi, COMPUTATIONAL MATERIALS SCIENCE, 184, 109883 (2020). (DOI: 10.1016/j.commatsci.2020.109883) (abstract)
Role of geometric shapes on the load transfer in graphene-PMMA nanocomposites, P Ding and JY Wu and J Zhang and JY Shao and WH Tang and GZ Hou and LY Zhang and XM Chen, COMPUTATIONAL MATERIALS SCIENCE, 184, 109863 (2020). (DOI: 10.1016/j.commatsci.2020.109863) (abstract)
Molecular dynamics study of the mechanical behaviour of ultrathin polymer-metal multilayers under extreme dynamic conditions, MAN Dewapriya and RE Miller, COMPUTATIONAL MATERIALS SCIENCE, 184, 109951 (2020). (DOI: 10.1016/j.commatsci.2020.109951) (abstract)
Shear transformation zones structure characterization in Cu50Zr50 metallic glasses under tensile test, N Amigo and F Urbina and F Valencia, COMPUTATIONAL MATERIALS SCIENCE, 184, 109941 (2020). (DOI: 10.1016/j.commatsci.2020.109941) (abstract)
The role of brine in gas adsorption and dissolution in kerogen nanopores for enhanced gas recovery and CO2 sequestration, J Zhou and ZH Jin and KH Luo, CHEMICAL ENGINEERING JOURNAL, 399, 125704 (2020). (DOI: 10.1016/j.cej.2020.125704) (abstract)
Visualizing oxidation of Cu nanoparticles at atomic resolution during the reverse water-gas shift reaction, M Hu and J He and RJ Guo and WJ Yuan and W Xi and J Luo and Y Ding, CATALYSIS COMMUNICATIONS, 146, 106129 (2020). (DOI: 10.1016/j.catcom.2020.106129) (abstract)
Grain size effect on the mechanical behaviors in nanocrystalline Cu-Ag alloy with grain boundary affect zone segregation, F Zhang and G Li and DS Zhu and JQ Zhou, MATERIALS LETTERS, 278, 128406 (2020). (DOI: 10.1016/j.matlet.2020.128406) (abstract)
Noise filtering in atomistic stress calculations for crystalline materials, M Shi and NC Admal and EB Tadmor, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 144, 104083 (2020). (DOI: 10.1016/j.jmps.2020.104083) (abstract)
Efficient adsorption of endocrine-disrupting pesticides from water with a reusable magnetic covalent organic framework, V Romero and SPS Fernandes and P Kovar and M Psenicka and YV Kolen'ko and LM Salonen and B Espina, MICROPOROUS AND MESOPOROUS MATERIALS, 307, 110523 (2020). (DOI: 10.1016/j.micromeso.2020.110523) (abstract)
Aluminium nanoparticle modelling coupled with molecular dynamic simulation method to compare the effect of annealing rates on diethyl ether coating and oxidation behaviours, RC Sun and PG Liu and H Qi and WC Wang and FW Lv and JP Liu, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 100, 107667 (2020). (DOI: 10.1016/j.jmgm.2020.107667) (abstract)
Theoretical study of collision dynamics of fullerenes on graphenylene and porous graphene membranes, R Brandolt and R Paupitz, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 100, 107664 (2020). (DOI: 10.1016/j.jmgm.2020.107664) (abstract)
In situ formation of rare-earth-doped nanoparticles in a silica matrix from Molecular Dynamics simulations, J Turlier and J Fourmont and X Bidault and W Blanc and S Chaussedent, CERAMICS INTERNATIONAL, 46, 26264-26272 (2020). (DOI: 10.1016/j.ceramint.2020.03.293) (abstract)
Chromium carbide micro-whiskers: Preparation and strengthening effects in extreme conditions with experiments and molecular dynamics simulations, MC Wang and ZJ Feng and CX Zhai and QJ Zhou and T Wei and JC Liu, JOURNAL OF SOLID STATE CHEMISTRY, 291, 121598 (2020). (DOI: 10.1016/j.jssc.2020.121598) (abstract)
Electronic stopping in molecular dynamics simulations of cascades in 3C-SiC, E Zarkadoula and G Samolyuk and YW Zhang and WJ Weber, JOURNAL OF NUCLEAR MATERIALS, 540, 152371 (2020). (DOI: 10.1016/j.jnucmat.2020.152371) (abstract)
A quantitative analysis of an in situ Xe ion implantation experiment on single crystal molybdenum via a molecular dynamics informed kinetic rate theory simulation, D Yun and J Rest and WH Zhang and X Xie and WB Liu and L Gu, JOURNAL OF NUCLEAR MATERIALS, 540, 152409 (2020). (DOI: 10.1016/j.jnucmat.2020.152409) (abstract)
Atomistic modeling of hardening in spinodally-decomposed Fe-Cr binary alloys, T Suzudo and H Takamizawa and Y Nishiyama and A Caro and T Toyama and Y Nagai, JOURNAL OF NUCLEAR MATERIALS, 540, 152306 (2020). (DOI: 10.1016/j.jnucmat.2020.152306) (abstract)
Thermal conductivity variation in uranium dioxide with gadolinia additions, MJ Qin and SC Middleburgh and MWD Cooper and MJD Rushton and M Puide and EY Kuo and RW Grimes and GR Lumpkin, JOURNAL OF NUCLEAR MATERIALS, 540, 152258 (2020). (DOI: 10.1016/j.jnucmat.2020.152258) (abstract)
Ionic and thermal conductivity of pure and doped ceria by molecular dynamics, S Grieshammer and L Momenzadeh and IV Belova and GE Murch, SOLID STATE IONICS, 355, 115424 (2020). (DOI: 10.1016/j.ssi.2020.115424) (abstract)
Nanoindentation of ZrH2 by molecular dynamics simulation, LY Shi and ML Fullarton and SR Phillpot, JOURNAL OF NUCLEAR MATERIALS, 540, 152391 (2020). (DOI: 10.1016/j.jnucmat.2020.152391) (abstract)
Experimentally guided MD simulation to enhance the shape memory behavior of polymer-based nanocomposites: Towards elaborating the underlying mechanism, M Amini and K Hasheminejad and A Montazeri, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 138, 106055 (2020). (DOI: 10.1016/j.compositesa.2020.106055) (abstract)
Edge effect on interlayer shear in multilayer two-dimensional material assemblies, ZZ He and YB Zhu and HA Wu, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 204, 128-137 (2020). (DOI: 10.1016/j.ijsolstr.2020.08.021) (abstract)
Engineered porous borophene with tunable anisotropic properties, S Arabha and AH Akbarzadeh and A Rajabpour, COMPOSITES PART B-ENGINEERING, 200, 108260 (2020). (DOI: 10.1016/j.compositesb.2020.108260) (abstract)
Graphdiyne family-tunable solution to shock resistance, K Xia and HF Zhan and XJ Zhang and ZY Li, MATERIALS RESEARCH EXPRESS, 7, 115602 (2020). (DOI: 10.1088/2053-1591/abc771) (abstract)
Mesomechanics of a three-dimensional spider web, I Su and MJ Buehler, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 144, 104096 (2020). (DOI: 10.1016/j.jmps.2020.104096) (abstract)
Atomistic calculations of the surface energy as a function of composition and temperature in gamma U-Zr to inform fuel performance modeling, B Beeler and A Casagranda and L Aagesen and YF Zhang and S Novascone, JOURNAL OF NUCLEAR MATERIALS, 540, 152271 (2020). (DOI: 10.1016/j.jnucmat.2020.152271) (abstract)
Interface kinetics of rapid solidification of binary alloys by atomistic simulations: Application to Ti-Ni alloys, S Kavousi and BR Novak and J Hoyt and D Moldovan, COMPUTATIONAL MATERIALS SCIENCE, 184, 109854 (2020). (DOI: 10.1016/j.commatsci.2020.109854) (abstract)
Supersonic voidions in 2D Morse lattice, IA Shepelev and SV Dmitriev and AA Kudreyko and MG Velarde and EA Korznikova, CHAOS SOLITONS & FRACTALS, 140, 110217 (2020). (DOI: 10.1016/j.chaos.2020.110217) (abstract)
A deep learning approach for determining the chiral indices of carbon nanotubes from high-resolution transmission electron microscopy images, GD Forster and A Castan and A Loiseau and J Nelayah and D Alloyeau and F Fossard and C Bichara and H Amara, CARBON, 169, 465-474 (2020). (DOI: 10.1016/j.carbon.2020.06.086) (abstract)
Selection and mechanical evaluation of gamma/gamma boundary in gamma- TiAl alloy, JH Zhang and CY Teng and ZC Meng and HS Xu and L Yang and DS Xu and R Yang, INTERMETALLICS, 126, 106946 (2020). (DOI: 10.1016/j.intermet.2020.106946) (abstract)
Structural mechanism of glass forming ability in Zr-based binary alloys, MF Li and CY Song and YF Wang and YS Cho and QS Zeng and JY Kim and BF Malomo and L Yang and DS Kim, INTERMETALLICS, 126, 106911 (2020). (DOI: 10.1016/j.intermet.2020.106911) (abstract)
Morphologies of spherical bidisperse polyelectrolyte brushes in the presence of trivalent counterions, Y Li and QH Hao and SY Xia and DX Yan and HG Tan, CHEMICAL PHYSICS, 539, 110941 (2020). (DOI: 10.1016/j.chemphys.2020.110941) (abstract)
Fullerene rotational dynamics generate disordered configurations that suppress thermal conductivity in superatomic crystals, Q Liang and M Bartnof and YL He and JA Malen and AJH McGaughey, NANOSCALE HORIZONS, 5, 1524-1529 (2020). (DOI: 10.1039/d0nh00358a) (abstract)
Atomic-scale structural evolution and welding deformations of laser welded joints in Ag nanowire connectors on homogeneous substrates, SY Luan and ST Yu and CQ Gui and SJ Zhou, JAPANESE JOURNAL OF APPLIED PHYSICS, 59, 115002 (2020). (DOI: 10.35848/1347-4065/abc02b) (abstract)
Gradient microstructure induced shear band constraint, delocalization, and delayed failure in CuZr nanoglasses, SY Yuan and PS Branicio, INTERNATIONAL JOURNAL OF PLASTICITY, 134, 102845 (2020). (DOI: 10.1016/j.ijplas.2020.102845) (abstract)
Slip of low-angle tilt grain boundary (110) in FCC metals at perpendicular shear, EV Fomin and AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 134, 102843 (2020). (DOI: 10.1016/j.ijplas.2020.102843) (abstract)
Selecting an Appropriate Shear Plate Configuration to Measure Elastic Wave Velocities, M Otsubo and C O'Sullivan and S Ackerley and D Parker, GEOTECHNICAL TESTING JOURNAL, 43, 1519-1540 (2020). (DOI: 10.1520/GTJ20180146) (abstract)
Coarse-grained molecular dynamics simulations study of the conformational properties of single polyelectrolyte diblock copolymers, M Samanta and S Chaudhury, BIOPHYSICAL CHEMISTRY, 266, 106437 (2020). (DOI: 10.1016/j.bpc.2020.106437) (abstract)
Interlayer friction and superlubricity in bilayer graphene and MoS2/MoSe2 van der Waals heterostructures, GL Ru and WH Qi and KW Tang and YR Wei and TW Xue, TRIBOLOGY INTERNATIONAL, 151, 106483 (2020). (DOI: 10.1016/j.triboint.2020.106483) (abstract)
Mechanisms of friction and wear reduction by h-BN nanosheet and spherical W nanoparticle additives to base oil: Experimental study and molecular dynamics simulation, AV Bondarev and A Fraile and T Polcar and DV Shtansky, TRIBOLOGY INTERNATIONAL, 151, 106493 (2020). (DOI: 10.1016/j.triboint.2020.106493) (abstract)
Development and application of interatomic potentials to study the stability and shear strength of Ti/TiN and Cu/TiN interfaces, AM Miraz and N Dhariwal and WJ Meng and BR Ramachandran and CD Wick, MATERIALS & DESIGN, 196, 109123 (2020). (DOI: 10.1016/j.matdes.2020.109123) (abstract)
Pore size effect on selective gas transport in shale nanopores, TA Ho and YF Wang, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 83, 103543 (2020). (DOI: 10.1016/j.jngse.2020.103543) (abstract)
Voltage-gated multilayer graphene nanochannel for K+/Na+ separation: A molecular dynamics study, K Gong and TM Fang and T Wan and YG Yan and W Li and J Zhang, JOURNAL OF MOLECULAR LIQUIDS, 317, 114025 (2020). (DOI: 10.1016/j.molliq.2020.114025) (abstract)
The study of atomic porosity effect on water/Fe nanofluid flow in a microchannel with a molecular dynamics method, A Arjmandfard and D Toghraie and B Mehmandoust and M Hashemian and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 317, 114291 (2020). (DOI: 10.1016/j.molliq.2020.114291) (abstract)
Energy stored in nanoscale water capillary bridges formed between chemically heterogeneous surfaces with circular patches*, BZ Tang and XJ Yu and SV Buldyrev and N Giovambattista and LM Xu, CHINESE PHYSICS B, 29, 114703 (2020). (DOI: 10.1088/1674-1056/abb664) (abstract)
Interfacial Thermal Conductance across Graphene/MoS2 van der Waals Heterostructures, S Wu and JF Wang and HQ Xie and ZX Guo, ENERGIES, 13, 5851 (2020). (DOI: 10.3390/en13215851) (abstract)
Extrapolation of thermal conductivity in non-equilibrium molecular dynamics simulations to bulk scale, K Talaat and MS El-Genk and B Cowen, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 118, 104880 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104880) (abstract)
Study the time evolution of nanofluid flow in a microchannel with various sizes of Fe nanoparticle using molecular dynamics simulation, A Arjmandfard and D Toghraie and B Mehmandoust and M Hashemian and A Karimipour, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 118, 104874 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104874) (abstract)
On the grain size dependence of shock responses in nanocrystalline sic ceramics at high strain rates, WH Li and EN Hahn and XH Yao and TC Germann and B Feng and XQ Zhang, ACTA MATERIALIA, 200, 632-651 (2020). (DOI: 10.1016/j.actamat.2020.09.044) (abstract)
Mechanical degradation due to vacancies produced by grain boundary corrosion of steel, D Yavas and T Phan and LM Xiong and KR Hebert and AF Bastawros, ACTA MATERIALIA, 200, 471-480 (2020). (DOI: 10.1016/j.actamat.2020.08.080) (abstract)
Wear-induced microstructural evolution of nanocrystalline aluminum and the role of zirconium dopants, YQ Shi and I Szlufarska, ACTA MATERIALIA, 200, 432-441 (2020). (DOI: 10.1016/j.actamat.2020.09.005) (abstract)
Influence of step structure on preferred orientation relationships of Ag deposited on Ni(111), D Chatain and S Singh and B Courtois and J Silvent and E Verzeroli and GS Rohrer and M De Graef and P Wynblatt, ACTA MATERIALIA, 200, 287-296 (2020). (DOI: 10.1016/j.actamat.2020.08.082) (abstract)
Heterogeneous solute segregation suppresses strain localization in nanocrystalline Ag-Ni alloys, ZL Pan and F Sansoz, ACTA MATERIALIA, 200, 91-100 (2020). (DOI: 10.1016/j.actamat.2020.08.074) (abstract)
PANNA: Properties from Artificial Neural Network Architectures, R Lot and F Pellegrini and Y Shaidu and E Kucukbenli, COMPUTER PHYSICS COMMUNICATIONS, 256, 107402 (2020). (DOI: 10.1016/j.cpc.2020.107402) (abstract)
LBsoft: A parallel open-source software for simulation of colloidal systems, F Bonaccorso and A Montessori and A Tiribocchi and G Amati and M Bernaschi and M Lauricella and S Succi, COMPUTER PHYSICS COMMUNICATIONS, 256, 107455 (2020). (DOI: 10.1016/j.cpc.2020.107455) (abstract)
FLAME: A library of atomistic modeling environments, M Amsler and S Rostami and H Tahmasbi and ER Khajehpasha and S Faraji and R Rasoulkhani and SA Ghasemi, COMPUTER PHYSICS COMMUNICATIONS, 256, 107415 (2020). (DOI: 10.1016/j.cpc.2020.107415) (abstract)
Solid solution softening in dislocation-starved Mg-Al alloys, MS Nitol and S Adibi and CD Barrett and JW Wilkerson, MECHANICS OF MATERIALS, 150, 103588 (2020). (DOI: 10.1016/j.mechmat.2020.103588) (abstract)
Atomistic investigation of hydrogen induced decohesion of Ni grain boundaries, JQ Li and C Lu and LQ Pei and C Zhang and R Wang, MECHANICS OF MATERIALS, 150, 103586 (2020). (DOI: 10.1016/j.mechmat.2020.103586) (abstract)
Effect of particle surface corrugation on colloidal interactions, T Kamarainen and BL Tardy and SJ Nikkhah and P Batys and M Sammalkorpi and OJ Rojas, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 579, 794-804 (2020). (DOI: 10.1016/j.jcis.2020.06.082) (abstract)
Brittle-fracture simulations of curved cleavage cracks in alpha-iron: A molecular dynamics study, T Suzudo and K Ebihara and T Tsuru, AIP ADVANCES, 10, 115209 (2020). (DOI: 10.1063/5.0026659) (abstract)
Performance of Cu-Ag Thin Films as Diffusion Barrier Layer, PH Sung and TC Chen, COATINGS, 10, 1087 (2020). (DOI: 10.3390/coatings10111087) (abstract)
Interaction Patterns for Staggered Assembly of Fibrils from Semiflexible Chains, A Jongeling and C Svaneborg and R de Vries, SYMMETRY-BASEL, 12, 1926 (2020). (DOI: 10.3390/sym12111926) (abstract)
Phase Behavior of Gradient Copolymer Melts with Different Gradient Strengths Revealed by Mesoscale Simulations, P Beranek and P Posocco and Z Posel, POLYMERS, 12, 2462 (2020). (DOI: 10.3390/polym12112462) (abstract)
Molecular Dynamics Study on the Impact of Cu Clusters at the BCC-Fe Grain Boundary on the Tensile Properties of Crystal, HC Zhang and XF Wang and HR Li and CQ Li and YG Li, METALS, 10, 1533 (2020). (DOI: 10.3390/met10111533) (abstract)
Crystallization of FCC and BCC Liquid Metals Studied by Molecular Dynamics Simulation, DV Louzguine-Luzgin and AI Bazlov, METALS, 10, 1532 (2020). (DOI: 10.3390/met10111532) (abstract)
Molecular Dynamics Simulation of Dislocation Plasticity Mechanism of Nanoscale Ductile Materials in the Cold Gas Dynamic Spray Process, ST Oyinbo and TC Jen, COATINGS, 10, 1079 (2020). (DOI: 10.3390/coatings10111079) (abstract)
Drop Your Thesis! 2018 results: 4.74 seconds of microgravity conditions to enable future cubesat landings on asteroids, F Gautier and E Sitepu and C Le Blay and G Kersey and JP Sanchez, ACTA ASTRONAUTICA, 176, 139-155 (2020). (DOI: 10.1016/j.actaastro.2020.06.003) (abstract)
Effects of Topological Constraints on Penetration Structures of Semi- Flexible Ring Polymers, FC Guo and K Li and JX Wu and LL He and LX Zhang, POLYMERS, 12, 2659 (2020). (DOI: 10.3390/polym12112659) (abstract)
Topological Disentanglement of Linear Polymers under Tension, M Caraglio and B Marcone and F Baldovin and E Orlandini and AL Stella, POLYMERS, 12, 2580 (2020). (DOI: 10.3390/polym12112580) (abstract)
Size-Dependent Mechanical Properties of Amorphous SiO2 Nanowires: A Molecular Dynamics Study, K Sun and J Chen and BJ Wu and LB Wang and L Fang, MATERIALS, 13, 5110 (2020). (DOI: 10.3390/ma13225110) (abstract)
Polymer Conformations, Entanglements and Dynamics in Ionic Nanocomposites: A Molecular Dynamics Study, A Moghimikheirabadi and C Mugemana and M Kroger and AV Karatrantos, POLYMERS, 12, 2591 (2020). (DOI: 10.3390/polym12112591) (abstract)
Development of Coarse-Grained Models for Poly(4-vinylphenol) and Poly(2-vinylpyridine): Polymer Chemistries with Hydrogen Bonding, U Kapoor and A Kulshreshtha and A Jayaraman, POLYMERS, 12, 2764 (2020). (DOI: 10.3390/polym12112764) (abstract)
Optical Diagnostics of Supercritical CO2 and CO2-Ethanol Mixture in the Widom Delta, E Mareev and T Semenov and A Lazarev and N Minaev and A Sviridov and F Potemkin and V Gordienko, MOLECULES, 25, 5424 (2020). (DOI: 10.3390/molecules25225424) (abstract)
Computer-Aided Design of Boron Nitride-Based Membranes with Armchair and Zigzag Nanopores for Efficient Water Desalination, AA Tsukanov and EV Shilko, MATERIALS, 13, 5256 (2020). (DOI: 10.3390/ma13225256) (abstract)
Investigation of Silicon Carbide Oxidation Mechanism Using ReaxFF Molecular Dynamics Simulation, T Park and C Park and J Jung and GJ Yun, JOURNAL OF SPACECRAFT AND ROCKETS, 57, 1328-1334 (2020). (DOI: 10.2514/1.A34669) (abstract)
Modeling Adsorption in Silica Pores via Minkowski Functionals and Molecular Electrostatic Moments, F Simeski and AMP Boelens and M Ihme, ENERGIES, 13, 5976 (2020). (DOI: 10.3390/en13225976) (abstract)
Understanding Nanoparticle Toxicity to Direct a Safe-by-Design Approach in Cancer Nanomedicine, JA Damasco and S Ravi and JD Perez and DE Hagaman and MP Melancon, NANOMATERIALS, 10, 2186 (2020). (DOI: 10.3390/nano10112186) (abstract)
Study and Design of High Strength and Low Heat Generation Polymer Composites by Molecular Dynamics Simulation, RR Zhang and B Wu and P Chen and JS Qian, POLYMER-KOREA, 44, 804-808 (2020). (DOI: 10.7317/pk.2020.44.6.804) (abstract)
Investigation of the Ionic Liquid Graphene Electric Double Layer in Supercapacitors Using Constant Potential Simulations, B Demir and DJ Searles, NANOMATERIALS, 10, 2181 (2020). (DOI: 10.3390/nano10112181) (abstract)
Molecular-replacement phasing using predicted protein structures from AWSEM-Suite, SK Jin and MD Miller and MC Chen and NP Schafer and XC Lin and X Chen and GN Phillips and PG Wolynes, IUCRJ, 7, 1168-1178 (2020). (DOI: 10.1107/S2052252520013494) (abstract)
Leveraging Extraction Testing to Predict Patient Exposure to Polymeric Medical Device Leachables Using Physics-based Models, P Turner and RM Elder and K Nahan and A Talley and S Shah and TV Duncan and EM Sussman and DM Saylor, TOXICOLOGICAL SCIENCES, 178, 201-211 (2020). (DOI: 10.1093/toxsci/kfaa140) (abstract)
Molecular Dynamics Simulation of Ultra-Fast Phase Transition in Water Nanofilms, M Porterfield and DA Borca-Tasciuc, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 142, 112501 (2020). (DOI: 10.1115/1.4047642) (abstract)
In-situ SEM compression of accordion-like multilayer MXenes, YX Li and CJ Wei and SH Huang and CL Wu and VN Mochalin, EXTREME MECHANICS LETTERS, 41, 101054 (2020). (DOI: 10.1016/j.eml.2020.101054) (abstract)
Star topology increases ballistic resistance in thin polymer films, A Giuntoli and NK Hansoge and S Keten, EXTREME MECHANICS LETTERS, 41, 101038 (2020). (DOI: 10.1016/j.eml.2020.101038) (abstract)
On the shuttling across the blood-brain barrier via tubule formation: Mechanism and cargo avidity bias, XH Tian and DM Leite and E Scarpa and S Nyberg and G Fullstone and J Forth and DL Matias and A Apriceno and A Poma and A Duro-Castano and M Vuyyuru and L Harker-Kirschneck and A Saric and ZP Zhang and P Xiang and B Fang and YP Tian and L Luo and L Rizzello and G Battaglia, SCIENCE ADVANCES, 6, eabc4397 (2020). (DOI: 10.1126/sciadv.abc4397) (abstract)
Nonlinear potential field in contact electrification, BJ Kulbago and J Chen, JOURNAL OF ELECTROSTATICS, 108, 103511 (2020). (DOI: 10.1016/j.elstat.2020.103511) (abstract)
Thermomechanical insight into the stability of nanoporous graphene membranes, ML Pereira and LA Ribeiro, FLATCHEM, 24, 100196 (2020). (DOI: 10.1016/j.flatc.2020.100196) (abstract)
Molecular Dynamics Simulation of CO2 Diffusion in a Carbonated Water- Decane System, L Yuan and CZ Zhao and YS Xu and Y Zhang, ENERGIES, 13, 6031 (2020). (DOI: 10.3390/en13226031) (abstract)
Solid-solid phase transition of tungsten induced by high pressure: A molecular dynamics simulation, XZ Deng and L Lang and YF Mo and KJ Dong and ZA Tian and WY Hu, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 30, 2980-2993 (2020). (DOI: 10.1016/S1003-6326(20)65436-X) (abstract)
Machine learning bridges local static structure with multiple properties in metallic glasses, Z Fan and J Ding and E Ma, MATERIALS TODAY, 40, 48-62 (2020). (DOI: 10.1016/j.mattod.2020.05.021) (abstract)
Shale gas transport mechanisms in inorganic and organic pores based on lattice Boltzmann simulation, P Hou and F Gao and J He and J Liu and Y Xue and ZP Zhang, ENERGY REPORTS, 6, 2641-2650 (2020). (DOI: 10.1016/j.egyr.2020.09.021) (abstract)
Effect of oxidation degree on the thermal properties of graphene oxide, JJ Chen and LK Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 9, 13740-13748 (2020). (DOI: 10.1016/j.jmrt.2020.09.092) (abstract)
Effects of grain size and temperature on mechanical properties of nano- polycrystalline Nickel-cobalt alloy, XF Lu and CY Dong and X Guo and JQ Ren and HT Xue and FL Tang and YT Ding, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 9, 13161-13173 (2020). (DOI: 10.1016/j.jmrt.2020.09.060) (abstract)
LARMD: integration of bioinformatic resources to profile ligand-driven protein dynamics with a case on the activation of estrogen receptor, JF Yang and F Wang and YZ Chen and GF Hao and GF Yang, BRIEFINGS IN BIOINFORMATICS, 21, 2206-2218 (2020). (DOI: 10.1093/bib/bbz141) (abstract)
Effect of an Electric Field on a Lithium Ion in a Channel of the Doped Silicene-Graphite System, AE Galashev and OR Rakhmanova and KP Katin and MM Maslov and YP Zaikov, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 14, 1055-1062 (2020). (DOI: 10.1134/S1990793120060044) (abstract)
Experiments and Molecular Simulations to Study the Role of Coadsorption of Oil in Corrosion Inhibitor Films in Improving Corrosion Mitigation, XY Ko and JD Olivo and B Brown and S Nesic and S Sharma, CORROSION, 76 (2020). (DOI: 10.5006/3606) (abstract)
Atomistic Modeling of the Mechanical Properties of Chiral Metallic Nanotubes, IA Bryukhanov and VA Gorodtsov and DS Lisovenko, PHYSICAL MESOMECHANICS, 23, 477-486 (2020). (DOI: 10.1134/S102995992006003X) (abstract)
Elinvar effect in beta-Ti simulated by on-the-fly trained moment tensor potential, AV Shapeev and EV Podryabinkin and K Gubaev and F Tasnadi and IA Abrikosov, NEW JOURNAL OF PHYSICS, 22, 113005 (2020). (DOI: 10.1088/1367-2630/abc392) (abstract)
Effect of crystal orientation on the size effects of nano-scale fcc metals, M Bagheripoor and R Klassen, MATERIALS SCIENCE AND TECHNOLOGY, 36, 1829-1850 (2020). (DOI: 10.1080/02670836.2020.1839193) (abstract)
Load- and Size Effects of the Diamond Friction Coefficient at the Nanoscale, HZ Liu and WJ Zong and X Cheng, TRIBOLOGY LETTERS, 68, 120 (2020). (DOI: 10.1007/s11249-020-01360-3) (abstract)
Transport behavior of pressure-driven electrolyte solution through a surface-charged nanochannel, GX Cao, NANOTECHNOLOGY, 31, 445404 (2020). (DOI: 10.1088/1361-6528/aba8bb) (abstract)
Effects of defects on heat conduction of graphene/hexagonal boron nitride heterointerface, YC Pan and L Li and XM Yuan and J Guo and P Yang, PHYSICS LETTERS A, 384, 126774 (2020). (DOI: 10.1016/j.physleta.2020.126774) (abstract)
Mechanical properties of kirigami phosphorene via molecular dynamics simulation, M Gamil and QH Zeng and YY Zhang, PHYSICS LETTERS A, 384, 126784 (2020). (DOI: 10.1016/j.physleta.2020.126784) (abstract)
Improving interfacial shear strength between graphene sheets by strain- induced wrinkles, SY Zhao and YY Zhang and J Yang and S Kitipornchai, CARBON, 168, 135-143 (2020). (DOI: 10.1016/j.carbon.2020.06.054) (abstract)
2D g-C3N4 monolayer for amino acids sequencing, XF Zhao and PK Panda and D Singh and XY Yang and YK Mishra and R Ahuja, APPLIED SURFACE SCIENCE, 528, 146609 (2020). (DOI: 10.1016/j.apsusc.2020.146609) (abstract)
Numerical and experimental investigation on ductile deformation and subsurface defects of monocrystalline silicon during nano-scratching, B Liu and ZW Xu and C Chen and R Li and X Gao and L Liang, APPLIED SURFACE SCIENCE, 528, 147034 (2020). (DOI: 10.1016/j.apsusc.2020.147034) (abstract)
Effects of grafting oxygen atoms on the tribological properties of graphene: Molecular dynamics simulation and experimental analysis, R Yuan and P Li and L Chen and J Yuan and BH Xu and GQ Sun and EL Ding and JM Chen, APPLIED SURFACE SCIENCE, 528, 147045 (2020). (DOI: 10.1016/j.apsusc.2020.147045) (abstract)
Autonomously revealing hidden local structures in supercooled liquids, E Boattini and S Marin-Aguilar and S Mitra and G Foffi and F Smallenburg and L Filion, NATURE COMMUNICATIONS, 11, 5479 (2020). (DOI: 10.1038/s41467-020-19286-8) (abstract)
Mechanical properties of intrinsic and defective hybrid polyaniline (C3N)-BC3 nanosheets in the armchair and zigzag configurations: a molecular dynamics study, A Mayelifartash and MA Abdol and S Sadeghzadeh, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 126, 905 (2020). (DOI: 10.1007/s00339-020-04088-y) (abstract)
A general-purpose machine-learning force field for bulk and nanostructured phosphorus, VL Deringer and MA Caro and G Csanyi, NATURE COMMUNICATIONS, 11, 5461 (2020). (DOI: 10.1038/s41467-020-19168-z) (abstract)
Ultrafast formation of a transient two-dimensional diamondlike structure in twisted bilayer graphene, D Luo and DD Hui and B Wen and RK Li and J Yang and XZ Shen and AH Reid and S Weathersby and ME Kozina and S Park and Y Ren and TD Loeffler and SKRS Sankaranarayanan and MKY Chan and X Wang and JS Tian and I Arslan and XJ Wang and T Rajh and JG Wen, PHYSICAL REVIEW B, 102, 155431 (2020). (DOI: 10.1103/PhysRevB.102.155431) (abstract)
Effect of bilayer stacking on the atomic and electronic structure of twisted double bilayer graphene, X Liang and ZAH Goodwin and V Vitale and F Corsetti and AA Mostofi and J Lischner, PHYSICAL REVIEW B, 102, 155146 (2020). (DOI: 10.1103/PhysRevB.102.155146) (abstract)
Predicting the Rate of Homogeneous Intermetallic Nucleation within Steep Composition Gradients, P Yi and DH Ruan and TP Weihs and ML Falk, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 23807-23814 (2020). (DOI: 10.1021/acs.jpcc.0c08591) (abstract)
Modeling of Cell-Mediated Self-Assembled Colloidal Scaffolds, CS Dias and CA Custodio and GC Antunes and MMT da Gama and JF Mano and NAM Araujo, ACS APPLIED MATERIALS & INTERFACES, 12, 48321-48328 (2020). (DOI: 10.1021/acsami.0c13457) (abstract)
Understanding the binary interactions of noble metal and semiconductor nanoparticles, HOS Yadav, SOFT MATTER, 16, 9262-9272 (2020). (DOI: 10.1039/d0sm00949k) (abstract)
Structure and dynamics of the molten alkali-chloride salts from an X-ray, simulation, and rate theory perspective, S Roy and F Wu and HM Wang and AS Ivanov and S Sharma and P Halstenberg and SK Gill and AMM Abeykoon and G Kwon and M Topsakal and B Layne and K Sasaki and Y Zhang and SM Mahurin and S Dai and CJ Margulis and EJ Maginn and VS Bryantsev, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22900-22917 (2020). (DOI: 10.1039/d0cp03672b) (abstract)
Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks, J Ruza and WJ Wang and D Schwalbe- Koda and S Axelrod and WH Harris and R Gomez-Bombarelli, JOURNAL OF CHEMICAL PHYSICS, 153, 164501 (2020). (DOI: 10.1063/5.0022431) (abstract)
Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels, M Eckhoff and KN Lausch and PE Blochl and J Behler, JOURNAL OF CHEMICAL PHYSICS, 153, 164107 (2020). (DOI: 10.1063/5.0021452) (abstract)
Heat conduction in polymer chains with controlled end-to-end distance, M Dinpajooh and A Nitzan, JOURNAL OF CHEMICAL PHYSICS, 153, 164903 (2020). (DOI: 10.1063/5.0023085) (abstract)
Non-dilute helium-related defect interactions in the near-surface region of plasma-exposed tungsten, A Weerasinghe and L Hu and KD Hammond and BD Wirth and D Maroudas, JOURNAL OF APPLIED PHYSICS, 128, 165109 (2020). (DOI: 10.1063/5.0023356) (abstract)
Molecular dynamics modeling of lithium ion intercalation induced change in the mechanical properties of LixMn2O4, R Tyagi and S Srinivasan, JOURNAL OF CHEMICAL PHYSICS, 153, 164712 (2020). (DOI: 10.1063/5.0020823) (abstract)
Macroscopic surface charges from microscopic simulations, T Sayer and SJ Cox, JOURNAL OF CHEMICAL PHYSICS, 153, 164709 (2020). (DOI: 10.1063/5.0022596) (abstract)
Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface, P Raiteri and P Kraus and JD Gale, JOURNAL OF CHEMICAL PHYSICS, 153, 164714 (2020). (DOI: 10.1063/5.0027876) (abstract)
Thermostat-induced spurious interfacial resistance in non-equilibrium molecular dynamics simulations of solid-liquid and solid-solid systems, D Ghatage and G Tomar and RK Shukla, JOURNAL OF CHEMICAL PHYSICS, 153, 164110 (2020). (DOI: 10.1063/5.0019665) (abstract)
Turning a Superhydrophilic Surface Weakly Hydrophilic: Topological Wetting States, YR Gao and CQ Zhu and C Zuhlke and D Alexander and JS Francisco and XC Zeng, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 18491-18502 (2020). (DOI: 10.1021/jacs.0c07224) (abstract)
Extracting grain boundary motion in Cu-Al alloy from atomistic simulations, XB Li and HL Sun and YX Pu and CW Mi, JOURNAL OF MATERIALS RESEARCH, 35, 2701-2708 (2020). (DOI: 10.1557/jmr.2020.226) (abstract)
Assembly of Polymer-Grafted Nanoparticles in Polymer Matrices, C Koh and GS Grest and SK Kumar, ACS NANO, 14, 13491-13499 (2020). (DOI: 10.1021/acsnano.0c05495) (abstract)
van der Waals Epitaxy of Soft Twisted Bilayers: Lattice Relaxation and Mass Density Waves, C Jin and BC Olsen and EJ Luber and JM Buriak, ACS NANO, 14, 13441-13450 (2020). (DOI: 10.1021/acsnano.0c05310) (abstract)
Twisted bilayer graphene as a linear nanoactuator, ZS Meng and ZY Wu and J Carrete and Z Wang, PHYSICAL REVIEW B, 102, 155424 (2020). (DOI: 10.1103/PhysRevB.102.155424) (abstract)
Unveiling the atomic-scale origins of high damage tolerance of single- crystal high entropy alloys, J Li and HT Chen and QF He and QH Fang and B Liu and C Jiang and Y Liu and Y Yang and PK Liaw, PHYSICAL REVIEW MATERIALS, 4, 103612 (2020). (DOI: 10.1103/PhysRevMaterials.4.103612) (abstract)
SBA-16-Mediated Nanoparticles Enabling Accelerated Kinetics in Cyclic Methane Conversion to Syngas at Low Temperatures, Y Liu and L Qin and JH Pan and YY Chen and JW Goetze and DK Xu and JA Fan and LS Fan, ACS APPLIED ENERGY MATERIALS, 3, 9833-9840 (2020). (DOI: 10.1021/acsaem.0c01495) (abstract)
The Effects of p-Azidophenylalanine Incorporation on Protein Structure and Stability, JW Wilkerson and AK Smith and KM Wilding and BC Bundy and TA Knotts, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 5117-5125 (2020). (DOI: 10.1021/acs.jcim.0c00725) (abstract)
Self-Learning Molecular Design for High Lithium-Ion Conductive Ionic Liquids using Maze Game, N Kikkawa and S Kajita and K Takechi, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 4904-4911 (2020). (DOI: 10.1021/acs.jcim.0c00692) (abstract)
Ideal and limiting strength of a Lennard-Jones crystal at temperatures lower than the melting line endpoint temperature: molecular dynamics simulation, VG Baidakov and SP Protsenko, MOLECULAR SIMULATION, 46, 1417-1425 (2020). (DOI: 10.1080/08927022.2020.1836371) (abstract)
Molecular Dynamics Simulation of Chiral Carbon Nanothread Bundles for Nanofiber Applications, P Wang and HF Zhan and YT Gu, ACS APPLIED NANO MATERIALS, 3, 10218-10225 (2020). (DOI: 10.1021/acsanm.0c02183) (abstract)
Multiscale analysis of dislocation loops and voids in tungsten, PW Ma and DR Mason and SL Dudarev, PHYSICAL REVIEW MATERIALS, 4, 103609 (2020). (DOI: 10.1103/PhysRevMaterials.4.103609) (abstract)
Mechanics of 2D Materials-Based Cellular Kirigami Structures: A Computational Study, SH Li and N Liu and M Becton and N Winter and RM Pidaparti and XQ Wang, JOM, 72, 4706-4717 (2020). (DOI: 10.1007/s11837-020-04429-5) (abstract)
Effect of Solid-Liquid Interactions on Substrate Wettability and Dynamic Spreading of Nanodroplets: A Molecular Dynamics Study, HB A and ZB Yang and R Hu and YF Chen and L Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 23260-23269 (2020). (DOI: 10.1021/acs.jpcc.0c07919) (abstract)
Synthesis of computer simulation and machine learning for achieving the best material properties of filled rubber, T Kojima and T Washio and S Hara and M Koishi, SCIENTIFIC REPORTS, 10, 18127 (2020). (DOI: 10.1038/s41598-020-75038-0) (abstract)
The journey of a single polymer chain to a nanopore, N Afrasiabian and C Denniston, SOFT MATTER, 16, 9101-9112 (2020). (DOI: 10.1039/d0sm01045f) (abstract)
Thermoelectric and Plasmonic Properties of Metal Nanoparticles Linked by Conductive Molecular Bridges, AS Fedorov and PO Krasnov and MA Visotin and FN Tomilin and SP Polyutov, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 257, 2000249 (2020). (DOI: 10.1002/pssb.202000249) (abstract)
Fast increase of nanofluidic slip in supercooled water: the key role of dynamics, C Herrero and G Tocci and S Merabia and L Joly, NANOSCALE, 12, 20396-20403 (2020). (DOI: 10.1039/d0nr06399a) (abstract)
Membrane poration, wrinkling, and compression: deformations of lipid vesicles induced by amphiphilic Janus nanoparticles, JT Wiemann and ZQ Shen and HL Ye and Y Li and Y Yu, NANOSCALE, 12, 20326-20336 (2020). (DOI: 10.1039/d0nr05355d) (abstract)
Selectivity of nitrate and chloride ions in microporous carbons: the role of anisotropic hydration and applied potentials, F Aydin and MR Ceron and SA Hawks and DI Oyarzun and C Zhan and TA Pham and M Stadermann and PG Campbell, NANOSCALE, 12, 20292-20299 (2020). (DOI: 10.1039/d0nr04496b) (abstract)
Engineered liquid crystal nano droplets: insights from multi-scale simulations, Z Sumer and FA Fernandez and A Striolo, NANOSCALE, 12, 20211-20219 (2020). (DOI: 10.1039/d0nr04989a) (abstract)
Electron localization governed plasticity in nanotwinned metals beyond the Hall-Petch type limit, JW Xiao and N Wu and O Ojo and C Deng, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 797, 140251 (2020). (DOI: 10.1016/j.msea.2020.140251) (abstract)
Intermittent rearrangements accompanying thermal fluctuations distinguish glasses from crystals, H Mizuno and H Tong and A Ikeda and S Mossa, JOURNAL OF CHEMICAL PHYSICS, 153, 154501 (2020). (DOI: 10.1063/5.0021228) (abstract)
Probing the high-pressure viscosity of hydrocarbon mixtures using molecular dynamics simulations, ND Kondratyuk and VV Pisarev and JP Ewen, JOURNAL OF CHEMICAL PHYSICS, 153, 154502 (2020). (DOI: 10.1063/5.0028393) (abstract)
Energy barriers and cooperative motion at the surface of freestanding glassy polystyrene films, D Fujimoto and WA MacFarlane and J Rottler, JOURNAL OF CHEMICAL PHYSICS, 153, 154901 (2020). (DOI: 10.1063/5.0022958) (abstract)
Role of local order in anomalous ion diffusion: Interrogation through tetrahedral entropy of aqueous solvation shells, P Banerjee and B Bagchi, JOURNAL OF CHEMICAL PHYSICS, 153, 154505 (2020). (DOI: 10.1063/5.0022580) (abstract)
Computation of solid-fluid interfacial free energy in molecular systems using thermodynamic integration, RKR Addula and SN Punnathanam, JOURNAL OF CHEMICAL PHYSICS, 153, 154504 (2020). (DOI: 10.1063/5.0028653) (abstract)
Crack kinking in h-BN monolayer predicted by energy dissipation, H Tian and F Pan and B Zhang, JOURNAL OF APPLIED PHYSICS, 128, 154302 (2020). (DOI: 10.1063/5.0020130) (abstract)
Shuttleworth equation: A molecular simulations perspective, N Di Pasquale and RL Davidchack, JOURNAL OF CHEMICAL PHYSICS, 153, 154705 (2020). (DOI: 10.1063/5.0028219) (abstract)
Accessing slow diffusion in solids by employing metadynamics simulation, K Pramanik and S Borah and PP Kumar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22796-22804 (2020). (DOI: 10.1039/d0cp03239e) (abstract)
Thermal transport properties of graphite carbon nitride, JR Song and ZH Xu and LZ Tang and LL Miao and CC Cai and YJ Bai and RG Wang and XD He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22785-22795 (2020). (DOI: 10.1039/d0cp03513k) (abstract)
Hidden porous boron nitride as a high-efficiency membrane for hydrogen purification, SY Lin and ML Xu and ZY Qu and YW Liang and Y Li and WW Cui and JM Shi and QX Zeng and J Hao and YW Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22778-22784 (2020). (DOI: 10.1039/d0cp03785k) (abstract)
Self-assembly of mono- and poly-dispersed nanoparticles on emulsion droplets: antagonistic vs. synergistic effects as a function of particle size, A Khedr and A Striolo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22662-22673 (2020). (DOI: 10.1039/d0cp02588g) (abstract)
Effect of Poly(vinyl butyral) Comonomer Sequence on Adhesion to Amorphous Silica: A Coarse-Grained Molecular Dynamics Study, CC Walker and J Genzer and EE Santiso, ACS APPLIED MATERIALS & INTERFACES, 12, 47879-47890 (2020). (DOI: 10.1021/acsami.0c10747) (abstract)
Synergistic effects of a novel method of preparing graphene/polyvinyl alcohol to modify cementitious material, C Pei and XY Zhou and JH Zhu and MN Su and YC Wang and F Xing, CONSTRUCTION AND BUILDING MATERIALS, 258, 119647 (2020). (DOI: 10.1016/j.conbuildmat.2020.119647) (abstract)
Molecular dynamics and continuum analyses of the electrokinetic zeta potential in nanostructured slit channels, SJ Huang and AM Rahmani and T Singletary and CE Colosqui, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 603, 125100 (2020). (DOI: 10.1016/j.colsurfa.2020.125100) (abstract)
Phase transformation of poly (vinylidene fluoride)/TiO2 nanocomposite film prepared by microwave-assisted solvent evaporation: An experimental and molecular dynamics study, H Hong and SA Song and SS Kim, COMPOSITES SCIENCE AND TECHNOLOGY, 199, 108375 (2020). (DOI: 10.1016/j.compscitech.2020.108375) (abstract)
Scale Effects in Nanoscale Heat Transfer for Fourier's Law in a Dissimilar Molecular Interface, M Masuduzzaman and B Kim, ACS OMEGA, 5, 26527-26536 (2020). (DOI: 10.1021/acsomega.0c03241) (abstract)
A molecular dynamics study on the thermal properties of carbon-based gold nanoparticles, E Gowdini and AA Ahmad and A Mabudi and NL Hadipour and B Kharazian, JOURNAL OF MOLECULAR MODELING, 26, 307 (2020). (DOI: 10.1007/s00894-020-04559-2) (abstract)
All-atom molecular dynamics study of impact fracture of glassy polymers. II: Microscopic origins of stresses in elasticity, yielding, and strain hardening, ZY Tang and K Fujimoto and S Okazaki, POLYMER, 207, 122908 (2020). (DOI: 10.1016/j.polymer.2020.122908) (abstract)
Signatures of a liquid-liquid transition in an ab initio deep neural network model for water, TE Gartner and LF Zhang and PM Piaggi and R Car and AZ Panagiotopoulos and PG Debenedetti, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 26040-26046 (2020). (DOI: 10.1073/pnas.2015440117) (abstract)
The Relationship between Wormlike Micelle Scission Free Energy and Micellar Composition: The Case of Sodium Lauryl Ether Sulfate and Cocamidopropyl Betaine, CR Wand and M Panoukidou and A Del Regno and RL Anderson and P Carbone, LANGMUIR, 36, 12288-12298 (2020). (DOI: 10.1021/acs.langmuir.0c02210) (abstract)
Investigation of alloying process of Cu and Au nanoparticles based on molecular dynamics simulation, HC Zuo and SQ Cao and QZ Yin and JJ Huang, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 34, 2050239 (2020). (DOI: 10.1142/S0217979220502392) (abstract)
Three-Dimensional Mass Spectrometric Imaging of Biological Structures Using a Vacuum-Compatible Microfluidic Device, WX Guo and M Kanski and W Liu and M Golunski and YD Zhou and YN Wang and CX Cheng and YG Du and Z Postawa and WD Wei and ZH Zhu, ANALYTICAL CHEMISTRY, 92, 13785-13793 (2020). (DOI: 10.1021/acs.analchem.0c02204) (abstract)
Simulation and analysis of melting behavior of local atomic structure of refractory metals vanadium, YQ Jiang, ACTA PHYSICA SINICA, 69, 203601 (2020). (DOI: 10.7498/aps.69.20200185) (abstract)
Alternating Shear Orientation During Cyclic Loading Facilitates Yielding in Amorphous Materials, NV Priezjev, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 29, 7328-7335 (2020). (DOI: 10.1007/s11665-020-05138-5) (abstract)
Reduction of dislocation, mean free path, and migration barriers using high entropy alloy: insights from the atomistic study of irradiation damage of CoNiCrFeMn, YG Li and R Li and Q Peng and S Ogata, NANOTECHNOLOGY, 31, 425701 (2020). (DOI: 10.1088/1361-6528/ab9cf5) (abstract)
Non-isothermal flow of an electrolyte in a charged nanochannel, K Prakash and KVS Dheeraj and SK Kannam and SP Sathian, NANOTECHNOLOGY, 31, 425403 (2020). (DOI: 10.1088/1361-6528/ab8fe4) (abstract)
Hidden microscopic life of the moving contact line of a waterlike liquid, JC Fernandez-Toledano and TD Blake and J De Coninck and M Kanduc, PHYSICAL REVIEW FLUIDS, 5, 104004 (2020). (DOI: 10.1103/PhysRevFluids.5.104004) (abstract)
Adiabatic pumping driven by a moving kink in a buckled graphene nanoribbon with implications for a quantum standard for the ampere, D Suszalski and A Rycerz, PHYSICAL REVIEW B, 102, 165408 (2020). (DOI: 10.1103/PhysRevB.102.165408) (abstract)
Composition fluctuations in polydisperse liquids: Glasslike effects well above the glass transition, L Klochko and J Baschnagel and JP Wittmer and O Benzerara and C Ruscher and AN Semenov, PHYSICAL REVIEW E, 102, 042611 (2020). (DOI: 10.1103/PhysRevE.102.042611) (abstract)
Molecular dynamics simulations about isotope fractionation of methane in shale nanopores, WJ Zhang and BJ Shen and YL Chen and TX Wang and W Chen, FUEL, 278, 118378 (2020). (DOI: 10.1016/j.fuel.2020.118378) (abstract)
Molecular dynamics of methane flow behavior through realistic organic nanopores under geologic shale condition: Pore size and kerogen types, Z Sun and XF Li and WY Liu and T Zhang and MX He and H Nasrabadi, CHEMICAL ENGINEERING JOURNAL, 398, 124341 (2020). (DOI: 10.1016/j.cej.2020.124341) (abstract)
An approach of peridynamic modeling associated with molecular dynamics for fracture simulation of particle reinforced metal matrix composites, JM Zhan and XH Yao and F Han, COMPOSITE STRUCTURES, 250, 112613 (2020). (DOI: 10.1016/j.compstruct.2020.112613) (abstract)
Shear-induced diamondization of multilayer graphene structures: A computational study, S Paul and K Momeni and VI Levitas, CARBON, 167, 140-147 (2020). (DOI: 10.1016/j.carbon.2020.05.038) (abstract)
Nanoporous C3N4, C3N5 and C3N6 nanosheets; novel strong semiconductors with low thermal conductivities and appealing optical/electronic properties, B Mortazavi and F Shojaei and M Shahrokhi and M Azizi and T Rabczuk and AV Shapeev and XY Zhuang, CARBON, 167, 40-50 (2020). (DOI: 10.1016/j.carbon.2020.05.105) (abstract)
Self-assembly of nano-scroll/nano-helix from a diamondene nanoribbon with one passivated surface, L Wang and K Cai and J Shi and QH Qin, APPLIED SURFACE SCIENCE, 527, 146848 (2020). (DOI: 10.1016/j.apsusc.2020.146848) (abstract)
Iron silicides formation on Si (100) and (111) surfaces through theoretical modeling of sputtering and annealing, IV Chepkasov and VS Baidyshev and EV Sukhanova and MA Visotin and P Sule and ZI Popov, APPLIED SURFACE SCIENCE, 527, 146736 (2020). (DOI: 10.1016/j.apsusc.2020.146736) (abstract)
Molecular dynamics simulation of bis(2-chloroethyl) sulfide gas separation by metal-organic and porous aromatic frameworks, H Ahady and RA Taheri and MH Baghersad and M Kamali, MICROPOROUS AND MESOPOROUS MATERIALS, 306, 110402 (2020). (DOI: 10.1016/j.micromeso.2020.110402) (abstract)
Molecular dynamics simulations of surface welding in crosslinked networks with thermally reversible linkages, YG Sun and H Yang and WJ Xia and YF Guo, APPLIED SURFACE SCIENCE, 527, 146947 (2020). (DOI: 10.1016/j.apsusc.2020.146947) (abstract)
Strengthening and toughening mechanisms of metallic glass nanocomposites via graphene nanoplatelets, ZC Xie and WR Jian and XC Tang and XQ Zhang and XH Yao, JOURNAL OF NON-CRYSTALLINE SOLIDS, 546, 120284 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120284) (abstract)
Atomistic study on size-dependent mechanical properties of monatomic tantalum metallic glass nanowires, Y Gan and BL Zhang, JOURNAL OF NON- CRYSTALLINE SOLIDS, 546, 120285 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120285) (abstract)
Heterogeneous microstructure of Zr46Cu46Al8 nanoglasses studied by quantifying glass-glass interfaces, SD Feng and L Li and YD Liu and LM Wang and RP Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 546, 120265 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120265) (abstract)
Nanoparticle assembly under block copolymer confinement: The effect of nanoparticle size and confinement strength, A Horechyy and J Paturej and B Nandan and D Jehnichen and M Gobel and U Reuter and JU Sommer and M Stamm, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 578, 441-451 (2020). (DOI: 10.1016/j.jcis.2020.05.115) (abstract)
Carrot-based covalently bonded saccharides as a new 2D material for healing defective calcium-silicate-hydrate in cement: Integrating atomistic computational simulation with experimental studies, Y Chi and B Huang and M Saafi and JQ Ye and C Lambert, COMPOSITES PART B-ENGINEERING, 199, 108235 (2020). (DOI: 10.1016/j.compositesb.2020.108235) (abstract)
Shock response of metal-ceramic nanolayered composites, JM Zhan and XH Yao and XQ Zhang, COMPOSITES PART B-ENGINEERING, 199, 108272 (2020). (DOI: 10.1016/j.compositesb.2020.108272) (abstract)
ConFiG: Contextual Fibre Growth to generate realistic axonal packing for diffusion MRI simulation, R Callaghan and DC Alexander and M Palombo and H Zhang, NEUROIMAGE, 220, 117107 (2020). (DOI: 10.1016/j.neuroimage.2020.117107) (abstract)
Enhanced liquid metal wetting on oxide surfaces via patterned particles, J Park and T Phongpreecha and JD Nicholas and Y Qi, ACTA MATERIALIA, 199, 551-560 (2020). (DOI: 10.1016/j.actamat.2020.08.037) (abstract)
Electrical and thermal transport properties of medium-entropy SiyGeySnx alloys, D Wang and L Liu and M Chen and HL Zhuang, ACTA MATERIALIA, 199, 443-452 (2020). (DOI: 10.1016/j.actamat.2020.08.053) (abstract)
Effects of lattice distortion and chemical short-range order on the mechanisms of deformation in medium entropy alloy CoCrNi, WR Jian and ZC Xie and SZ Xu and YQ Su and XH Yao and IJ Beyerlein, ACTA MATERIALIA, 199, 352-369 (2020). (DOI: 10.1016/j.actamat.2020.08.044) (abstract)
An experimental and modeling investigation of tensile creep resistance of a stable nanocrystalline alloy, C Kale and S Srinivasan and BC Hornbuckle and RK Koju and K Darling and Y Mishin and KN Solanki, ACTA MATERIALIA, 199, 141-154 (2020). (DOI: 10.1016/j.actamat.2020.08.020) (abstract)
Grain boundary segregation beyond the dilute limit: Separating the two contributions of site spectrality and solute interactions, M Wagih and CA Schuh, ACTA MATERIALIA, 199, 63-72 (2020). (DOI: 10.1016/j.actamat.2020.08.022) (abstract)
In situ atomistic observation of grain boundary migration subjected to defect interaction, Q Zhu and SC Zhao and C Deng and XH An and KX Song and SX Mao and JW Wang, ACTA MATERIALIA, 199, 42-52 (2020). (DOI: 10.1016/j.actamat.2020.08.021) (abstract)
Molecular Dynamics Study on Tip-Based Nanomachining: A Review, ZH Li and YD Yan and JQ Wang and YQ Geng, NANOSCALE RESEARCH LETTERS, 15, 201 (2020). (DOI: 10.1186/s11671-020-03419-5) (abstract)
Flow-Induced Formation of Thin PEO Fibers in Water and Their Stability After the Strain Release, S Donets and O Guskova and JU Sommer, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 9224-9229 (2020). (DOI: 10.1021/acs.jpcb.0c05627) (abstract)
Structure-Elasticity Relationship of Potassium Silicate Glasses from Brillouin Light Scattering Spectroscopy and Molecular Dynamics Simulations, E Ghardi and H Jabraoui and M Badawi and A Hasnaoui and S Ouaskit and Y Vaills, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 9216-9223 (2020). (DOI: 10.1021/acs.jpcb.0c05555) (abstract)
On the Network Topology of Cross-Linked Acrylate Photopolymers: A Molecular Dynamics Case Study, JJ Karnes and TH Weisgraber and JS Oakdale and M Mettry and M Shusteff and J Biener, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 9204-9215 (2020). (DOI: 10.1021/acs.jpcb.0c05319) (abstract)
Computation of the Dissociation Temperature of TBAB Semiclathrate in an Aqueous Solution Using Molecular Simulations, SK Veesam and SN Punnathanam, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 9195-9203 (2020). (DOI: 10.1021/acs.jpcb.0c05238) (abstract)
ReaxFF Reactive Molecular Dynamics Simulations of Mechano-Chemical Decomposition of Perfluoropolyether Lubricants in Heat-Assisted Magnetic Recording, XY Chen and K Kawai and HD Zhang and K Fukuzawa and N Koga and S Itoh and N Azuma, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 22496-22505 (2020). (DOI: 10.1021/acs.jpcc.0c06486) (abstract)
Targeted free energy estimation via learned mappings, P Wirnsberger and AJ Ballard and G Papamakarios and S Abercrombie and S Racaniere and A Pritzel and DJ Rezende and C Blundell, JOURNAL OF CHEMICAL PHYSICS, 153, 144112 (2020). (DOI: 10.1063/5.0018903) (abstract)
Molecular mechanism of anion size regulating the nanostructure and charging process at ionic liquid-electrode interfaces, YL Wang and C Qian and F Huo and JY Qin and HY He, JOURNAL OF MATERIALS CHEMISTRY A, 8, 19908-19916 (2020). (DOI: 10.1039/d0ta06643e) (abstract)
A new planar BCN lateral heterostructure with outstanding strength and defect-mediated superior semiconducting to metallic properties, S Thomas and MA Zaeem, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22066-22077 (2020). (DOI: 10.1039/d0cp02973d) (abstract)
Atomic-scale insights into electro-steric substitutional chemistry of cerium oxide, HW Zhang and IE Castelli and S Santucci and S Sanna and N Pryds and V Esposito, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 21900-21908 (2020). (DOI: 10.1039/d0cp03298k) (abstract)
Understanding the Complex Surface Interplay for Extraction: A Molecular Dynamics Study, R Macchieraldo and J Ingenmey and B Kirchner, CHEMISTRY-A EUROPEAN JOURNAL, 26, 14969-14977 (2020). (DOI: 10.1002/chem.202002744) (abstract)
Nanocomposite desalination membranes made of aromatic polyamide with cellulose nanofibers: synthesis, performance, and water diffusion study, R Cruz-Silva and K Izu and J Maeda and S Saito and A Morelos- Gomez and C Aguilar and Y Takizawa and A Yamanaka and S Tejiima and K Fujisawa and K Takeuchi and T Hayashi and T Noguchi and A Isogai and M Endo, NANOSCALE, 12, 19628-19637 (2020). (DOI: 10.1039/d0nr02915g) (abstract)
Size Effects in the Thermal Conductivity of Amorphous Polymers, TL Feng and JX He and A Rai and DN Hun and J Liu and SS Shrestha, PHYSICAL REVIEW APPLIED, 14, 044023 (2020). (DOI: 10.1103/PhysRevApplied.14.044023) (abstract)
Influenza A M2 Inhibitor Binding Understood through Mechanisms of Excess Proton Stabilization and Channel Dynamics, LC Watkins and WF DeGrado and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 17425-17433 (2020). (DOI: 10.1021/jacs.0c06419) (abstract)
Ab initio structure and thermodynamics of the RPBE-D3 water/vapor interface by neural-network molecular dynamics, O Wohlfahrt and C Dellago and M Sega, JOURNAL OF CHEMICAL PHYSICS, 153, 144710 (2020). (DOI: 10.1063/5.0021852) (abstract)
Probing the temperature profile across a liquid-vapor interface upon phase change, A Rokoni and Y Sun, JOURNAL OF CHEMICAL PHYSICS, 153, 144706 (2020). (DOI: 10.1063/5.0024722) (abstract)
Molecular models for creep in oriented polyethylene fibers, TC O'Connor and MO Robbins, JOURNAL OF CHEMICAL PHYSICS, 153, 144904 (2020). (DOI: 10.1063/5.0021286) (abstract)
On the mechanistic origins of maximum strength in nanocrystalline metals, A Gupta and J Gruber and SS Rajaram and GB Thompson and DL McDowell and GJ Tucker, NPJ COMPUTATIONAL MATERIALS, 6, 153 (2020). (DOI: 10.1038/s41524-020-00425-0) (abstract)
Diffusivity and hydrophobic hydration of hydrocarbons in supercritical CO2 and aqueous brine, HS Lee and M Ostadhassan and Z Sun and H Pu and B Liu and RS Varma and HW Jang and M Shokouhimher, RSC ADVANCES, 10, 37938-37946 (2020). (DOI: 10.1039/d0ra06499h) (abstract)
Residual stress distributions in amorphous solids from atomistic simulations, C Ruscher and J Rottler, SOFT MATTER, 16, 8940-8949 (2020). (DOI: 10.1039/d0sm01155j) (abstract)
Double membrane formation in heterogeneous vesicles, D Bolmatov and JMY Carrillo and BG Sumpter and J Katsaras and MO Lavrentovich, SOFT MATTER, 16, 8806-8817 (2020). (DOI: 10.1039/d0sm01167c) (abstract)
Controllable Thermal Conductivity in Twisted Homogeneous Interfaces of Graphene and Hexagonal Boron Nitride, WG Ouyang and HS Qin and M Urbakh and O Hod, NANO LETTERS, 20, 7513-7518 (2020). (DOI: 10.1021/acs.nanolett.0c02983) (abstract)
Mechanism of coarsening and deformation behavior of nanoporous Cu with varying relative density, LJ He and M Hadi and HM Liu and N Abdolrahim, JOURNAL OF MATERIALS RESEARCH, 35, 2620-2628 (2020). (DOI: 10.1557/jmr.2020.68) (abstract)
One-Dimensional Moire Superlattices and Flat Bands in Collapsed Chiral Carbon Nanotubes, O Arroyo-Gascon and R Fernandez-Perea and ES Morell and C Cabrillo and L Chico, NANO LETTERS, 20, 7588-7593 (2020). (DOI: 10.1021/acs.nanolett.0c03091) (abstract)
Spontaneous outflow efficiency of confined liquid in hydrophobic nanopores, Y Gao and MZ Li and Y Zhang and WY Lu and BX Xu, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 25246-25253 (2020). (DOI: 10.1073/pnas.2009310117) (abstract)
Large-Scale Free Energy Calculations on a Computational Metal-Organic Frameworks Database: Toward Synthetic Likelihood Predictions, R Anderson and DA Gomez-Gualdron, CHEMISTRY OF MATERIALS, 32, 8106-8119 (2020). (DOI: 10.1021/acs.chemmater.0c00744) (abstract)
Double-Well Ultra-Coarse-Grained Model to Describe Protein Conformational Transitions, YW Zhang and Z Cao and JZ Zhang and F Xia, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 6678-6689 (2020). (DOI: 10.1021/acs.jctc.0c00551) (abstract)
Stochastic Constrained Extended System Dynamics for Solving Charge Equilibration Models, SC Tan and I Leven and D An and L Lin and T Head- Gordon, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 5991-5998 (2020). (DOI: 10.1021/acs.jctc.0c00514) (abstract)
Sorption Characteristics of Polymer Brushes in Equilibrium with Solvent Vapors, GCR van Eck and LB Veldscholte and JHWH Nijkamp and S de Beer, MACROMOLECULES, 53, 8428-8437 (2020). (DOI: 10.1021/acs.macromol.0c01637) (abstract)
Effect of Flow-Induced Molecular Alignment on Welding and Strength of Polymer Interfaces, MAG Cunha and MO Robbins, MACROMOLECULES, 53, 8417-8427 (2020). (DOI: 10.1021/acs.macromol.0c01508) (abstract)
Viscoelastic Response of Dispersed Entangled Polymer Melts, BL Peters and KM Salerno and T Ge and D Perahia and GS Grest, MACROMOLECULES, 53, 8400-8405 (2020). (DOI: 10.1021/acs.macromol.0c01403) (abstract)
Polymer Conformations and Diffusion through a Monolayer of Confining Nanoparticles, EJ Bailey and RA Riggleman and KI Winey, MACROMOLECULES, 53, 8171-8180 (2020). (DOI: 10.1021/acs.macromol.0c01524) (abstract)
Dynamic phase transitions in freestanding polymer thin films, RJS Ivancic and RA Riggleman, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 25407-25413 (2020). (DOI: 10.1073/pnas.2006703117) (abstract)
A deep neural network interatomic potential for studying thermal conductivity of beta-Ga2O3, RY Li and ZY Liu and A Rohskopf and K Gordiz and A Henry and E Lee and TF Luo, APPLIED PHYSICS LETTERS, 117, 152102 (2020). (DOI: 10.1063/5.0025051) (abstract)
Nucleation of Plasticity in Alpha-Iron Nanowires, KP Zolnikov and DS Kryzhevich and AV Korchuganov, RUSSIAN PHYSICS JOURNAL, 63, 947-953 (2020). (DOI: 10.1007/s11182-020-02122-3) (abstract)
Molecular dynamics simulation of diffusion for Ni-Zr interface, YF Ouyang and JZ Wu and JX Wen and HM Chen and YL Zhou and XM Tao and Y Du, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 34, 2050217 (2020). (DOI: 10.1142/S0217979220502173) (abstract)
Atomic structure evolution and its correlation with the kinetic fragility of liquid tantalum during cooling, DD Wen and YH Deng and YF Su and ZA Tian, MODERN PHYSICS LETTERS B, 34, 2050316 (2020). (DOI: 10.1142/S0217984920503169) (abstract)
From graphene to graphene ribbons: atomically precise cutting via hydrogenation pseudo-crack, CG Qi and WF Peng and JX Zhou and LJ Yi and J Wang and YY Zhang, NANOTECHNOLOGY, 31, 415705 (2020). (DOI: 10.1088/1361-6528/ab9046) (abstract)
Nanoscale Modeling of Surface Phenomena in Aluminum Using Machine Learning Force Fields, J Chapman and R Ramprasad, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 22127-22136 (2020). (DOI: 10.1021/acs.jpcc.0c05512) (abstract)
Multiscale Modeling of Defect Phenomena in Platinum Using Machine Learning of Force Fields, J Chapman and R Ramprasad, JOM, 72, 4346-4358 (2020). (DOI: 10.1007/s11837-020-04385-0) (abstract)
Influence of gas aggregation on water-solid interface: molecular simulation, TH Yen, MOLECULAR SIMULATION, 46, 1373-1382 (2020). (DOI: 10.1080/08927022.2020.1828881) (abstract)
Interfacial plasticity controls material removal rate during adhesive sliding contact, K Zhao and R Aghababaei, PHYSICAL REVIEW MATERIALS, 4, 103605 (2020). (DOI: 10.1103/PhysRevMaterials.4.103605) (abstract)
Machine Learning Potential for Hexagonal Boron Nitride Applied to Thermally and Mechanically Induced Rippling, FL Thiemann and P Rowe and EA Muller and A Michaelides, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 22278-22290 (2020). (DOI: 10.1021/acs.jpcc.0c05831) (abstract)
Modeling Nanoconfinement Effects Using Active Learning, JE Santos and M Mehana and H Wu and M Prodanovic and QJ Kang and N Lubbers and H Viswanathan and MJ Pyrcz, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 22200-22211 (2020). (DOI: 10.1021/acs.jpcc.0c07427) (abstract)
Effect of Melting on Energy Accommodation Coefficients of Aluminum- Noble Gas Systems, J Thoudam and T Mane and D Sundaram, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 22105-22116 (2020). (DOI: 10.1021/acs.jpcc.0c05254) (abstract)
Structural Dynamics of Two-Dimensional Ruddlesden-Popper Perovskites: A Computational Study, MB Fridriksson and S Maheshwari and FC Grozema, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 22096-22104 (2020). (DOI: 10.1021/acs.jpcc.0c05225) (abstract)
From Ionic Surfactants to Nafion through Convolutional Neural Networks, L Dumortier and S Mossa, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 8918-8927 (2020). (DOI: 10.1021/acs.jpcb.0c06172) (abstract)
Entropy Production beyond the Thermodynamic Limit from Single-Molecule Stretching Simulations, E Bering and S Kjelstrup and D Bedeaux and JM Rubi and AS de Wijn, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 8909-8917 (2020). (DOI: 10.1021/acs.jpcb.0c05963) (abstract)
Molecular Origins of the Barriers to Proton Transport in Acidic Aqueous Solutions, PB Calio and CH Li and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 8868-8876 (2020). (DOI: 10.1021/acs.jpcb.0c06223) (abstract)
Charge-carrier transmission across twins in graphene, F Arca and JP Mendez and M Ortiz and MP Ariza, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 425003 (2020). (DOI: 10.1088/1361-648X/aba0d9) (abstract)
The challenge of stochastic Stormer-Verlet thermostats generating correct statistics, J Finkelstein and CH Cheng and G Fiorin and B Seibold and N Gronbech-Jensen, JOURNAL OF CHEMICAL PHYSICS, 153, 134101 (2020). (DOI: 10.1063/5.0018962) (abstract)
Effect of polymer-nanoparticle interaction on strain localization in polymer nanopillars, ET Yang and RJS Ivancic and EY Lin and RA Riggleman, SOFT MATTER, 16, 8639-8646 (2020). (DOI: 10.1039/d0sm00991a) (abstract)
Monte Carlo simulations of patch models with applications to soft matter, SK Gaughran and JM Rickman and J Haaga and JD Gunton, SOFT MATTER, 16, 8628-8638 (2020). (DOI: 10.1039/d0sm01110j) (abstract)
Electronic, optical and thermoelectric properties of boron-doped nitrogenated holey graphene, RM Tromer and A Freitas and IM Felix and B Mortazavi and LD Machado and S Azevedo and LFC Pereira, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 21147-21157 (2020). (DOI: 10.1039/d0cp02869j) (abstract)
Assembly of nanocube super-structures directed by surface and magnetic interactions, I Stankovic and L Lizardi and C Garcia, NANOSCALE, 12, 19390-19403 (2020). (DOI: 10.1039/d0nr03485a) (abstract)
Influence of lattice misfit on the deformation behaviour of alpha(2)/gamma lamellae in TiAl alloys, A Chauniyal and R Janisch, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 796, 140053 (2020). (DOI: 10.1016/j.msea.2020.140053) (abstract)
Beyond the ring flip: A molecular signature of the glass-rubber transition in tetrafunctional epoxy resins, F Vukovic and SR Swan and LQ Reyes and RJ Varley and TR Walsh, POLYMER, 206, 122893 (2020). (DOI: 10.1016/j.polymer.2020.122893) (abstract)
Enhanced self-healing performance of graphene oxide/vitrimer nanocomposites: A molecular dynamics simulations study, C Park and G Kim and JW Jung and B Krishnakumar and S Rana and GJ Yun, POLYMER, 206, 122862 (2020). (DOI: 10.1016/j.polymer.2020.122862) (abstract)
Buckling of two-dimensional plasma crystals with nonreciprocal interactions, AV Zampetaki and H Huang and CR Du and H Lowen and AV Ivlev, PHYSICAL REVIEW E, 102, 043204 (2020). (DOI: 10.1103/PhysRevE.102.043204) (abstract)
Role of interfacial adhesion on minimum wear particle size and roughness evolution, E Milanese and T Brink and R Aghababaei and JF Molinari, PHYSICAL REVIEW E, 102, 043001 (2020). (DOI: 10.1103/PhysRevE.102.043001) (abstract)
Method of information entropy for convergence assessment of molecular dynamics simulations, K Talaat and B Cowen and O Anderoglu, JOURNAL OF APPLIED PHYSICS, 128, 135102 (2020). (DOI: 10.1063/5.0019078) (abstract)
2D Hexagonal Boron Nitride-Coated Cotton Fabric with Self-Extinguishing Property, RS Ambekar and A Deshmukh and MY Suarez-Villagran and R Das and V Pal and S Dey and JH Miller and LD Machado and P Kumbhakar and CS Tiwary, ACS APPLIED MATERIALS & INTERFACES, 12, 45274-45280 (2020). (DOI: 10.1021/acsami.0c12647) (abstract)
Exploring the Stability of Twisted van der Waals Heterostructures, A Silva and VEP Claerbout and T Polcar and D Kramer and P Nicolini, ACS APPLIED MATERIALS & INTERFACES, 12, 45214-45221 (2020). (DOI: 10.1021/acsami.0c13971) (abstract)
Enhanced Thermal Conductivity in a Diamine-Appended Metal-Organic Framework as a Result of Cooperative CO2 Adsorption, H Babaei and JH Lee and MN Dods and CE Wilmer and JR Long, ACS APPLIED MATERIALS & INTERFACES, 12, 44617-44621 (2020). (DOI: 10.1021/acsami.0c10233) (abstract)
Taylor Dispersion in Nanopores during Miscible CO2 Flooding: Molecular Dynamics Study, YS Zhou and LQ Ai and M Chen, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 59, 18203-18210 (2020). (DOI: 10.1021/acs.iecr.0c02669) (abstract)
Systematic Finite-Temperature Reduction of Crystal Energy Landscapes, NF Francia and LS Price and J Nyman and SL Price and M Salvalaglio, CRYSTAL GROWTH & DESIGN, 20, 6847-6862 (2020). (DOI: 10.1021/acs.cgd.0c00918) (abstract)
Effect of Void on Yielding Behaviors in a Bicrystalline Copper, L Yuan and CL Xu and J Xu and DB Shan and B Guo, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 29, 6617-6630 (2020). (DOI: 10.1007/s11665-020-05159-0) (abstract)
Modeling Loop Composition and Ion Concentration Effects in RNA Hairpin Folding Stability, CH Zhao and D Zhang and YW Jiang and SJ Chen, BIOPHYSICAL JOURNAL, 119, 1439-1455 (2020). (DOI: 10.1016/j.bpj.2020.07.042) (abstract)
Thermal conductivity of the cell membrane in the presence of cholesterol and amyloid precursor protein, N Rafieiolhosseini and MR Ejtehadi, PHYSICAL REVIEW E, 102, 042401 (2020). (DOI: 10.1103/PhysRevE.102.042401) (abstract)
Atomic-level mechanism for isothermal crystallization in supercooled liquid tantalum, DD Wen and YH Deng and XY Dai and AR Wu and ZA Tian, ACTA PHYSICA SINICA, 69, 196101 (2020). (DOI: 10.7498/aps.69.20200665) (abstract)
Manipulations on mechanical properties of multilayer folded graphene by annealing temperature: a molecular dynamics simulation study, XX Li and SP Li, ACTA PHYSICA SINICA, 69, 196102 (2020). (DOI: 10.7498/aps.69.20200836) (abstract)
Tunable thermal expansion coefficient of transition-metal dichalcogenide lateral heterostructures, RS Zhang and HY Cao and JW Jiang, NANOTECHNOLOGY, 31, 405709 (2020). (DOI: 10.1088/1361-6528/ab9b48) (abstract)
Effect of carbon doping on electromechanical response of boron nitride nanosheets, SI Kundalwal and VK Choyal and N Luhadiya and V Choyal, NANOTECHNOLOGY, 31, 405710 (2020). (DOI: 10.1088/1361-6528/ab9d43) (abstract)
Atomic Insights into Robust Pt-PdO Interfacial Site-Boosted Hydrogen Generation, WY Chen and WZ Zheng and JB Cao and WZ Fu and G Qian and D Chen and XG Zhou and XZ Duan, ACS CATALYSIS, 10, 11417-11429 (2020). (DOI: 10.1021/acscatal.0c03214) (abstract)
Multiplicity of dislocation pathways in a refractory multiprincipal element alloy, FL Wang and GH Balbus and SZ Xu and YQ Su and J Shin and PF Rottmann and KE Knipling and JC Stinville and LH Mills and ON Senkov and IJ Beyerlein and TM Pollock and DS Gianola, SCIENCE, 370, 95-+ (2020). (DOI: 10.1126/science.aba3722) (abstract)
Vapor-assisted deposition of highly efficient, stable black-phase FAPbI(3) perovskite solar cells, HZ Lu and YH Liu and P Ahlawat and A Mishra and WR Tress and FT Eickemeyer and YG Yang and F Fu and ZW Wang and CE Avalos and BI Carlsen and A Agarwalla and X Zhang and XG Li and YQ Zhan and SM Zakeeruddin and L Emsley and U Rothlisberger and LR Zheng and A Hagfeldt and M Gratzel, SCIENCE, 370, 74-+ (2020). (DOI: 10.1126/science.abb8985) (abstract)
Grain size dependence of hardness in nanocrystalline silicon carbide, CL Pan and LM Zhang and WL Jiang and W Setyawan and L Chen and ZM Li and N Liu and TS Wang, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 40, 4396-4402 (2020). (DOI: 10.1016/j.jeurceramsoc.2020.05.060) (abstract)
Smoothed Dissipative Particle Dynamics package for LAMMPS, M Jalalvand and MA Charsooghi and S Mohammadinejad, COMPUTER PHYSICS COMMUNICATIONS, 255, 107261 (2020). (DOI: 10.1016/j.cpc.2020.107261) (abstract)
Treatment of disorder effects in X-ray absorption spectra beyond the conventional approach, A Kuzmin and J Timoshenko and A Kalinko and I Jonane and A Anspoks, RADIATION PHYSICS AND CHEMISTRY, 175, 108112 (2020). (DOI: 10.1016/j.radphyschem.2018.12.032) (abstract)
The importance of H-2 in the controlled growth of semiconducting single-wall carbon nanotubes, F Zhang and J Sun and YG Zheng and PX Hou and C Liu and M Cheng and X Li and HM Cheng and Z Chen, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 54, 105-111 (2020). (DOI: 10.1016/j.jmst.2020.02.067) (abstract)
Microstructure evolution and deformation mechanism of amorphous/crystalline high-entropy-alloy composites, J Li and HT Chen and H Feng and QH Fang and Y Liu and F Liu and H Wu and PK Liaw, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 54, 14-19 (2020). (DOI: 10.1016/j.jmst.2020.02.070) (abstract)
Associating damage nucleation and distribution with grain boundary characteristics in Ta, J Chen and SJ Fensin, SCRIPTA MATERIALIA, 187, 329-334 (2020). (DOI: 10.1016/j.scriptamat.2020.06.035) (abstract)
Exploiting interior surface functionalization in reverse osmosis desalination membranes to mitigate permeability-selectivity trade-off: Molecular simulations of nanotube-based membranes, Q Lyu and DY Kang and SQ Hu and LC Lin, DESALINATION, 491, 114537 (2020). (DOI: 10.1016/j.desal.2020.114537) (abstract)
Atomic elastic stiffness analysis to predict twinning in Fe single crystal under shear, K Yashiro and S Tsuchiya and K Naito, COMPUTATIONAL MATERIALS SCIENCE, 183, 109804 (2020). (DOI: 10.1016/j.commatsci.2020.109804) (abstract)
Study on nano-cutting of brittle material by molecular dynamics using dynamic modeling, JS Wang and XD Zhang and FZ Fang and FF Xu and RT Chen and ZF Xue, COMPUTATIONAL MATERIALS SCIENCE, 183, 109851 (2020). (DOI: 10.1016/j.commatsci.2020.109851) (abstract)
Molecular scale insight of pore morphology relation with mechanical properties of amorphous silica using ReaxFF, T Vo and B He and M Blum and A Damone and P Newell, COMPUTATIONAL MATERIALS SCIENCE, 183, 109881 (2020). (DOI: 10.1016/j.commatsci.2020.109881) (abstract)
Molecular dynamics simulation of cylindrically converging shock response in single crystal Cu, F Tang and ZY Jian and SF Xiao and XF Li and L Wang and BW Huang and HQ Deng and WY Hu, COMPUTATIONAL MATERIALS SCIENCE, 183, 109845 (2020). (DOI: 10.1016/j.commatsci.2020.109845) (abstract)
Molecular dynamics simulation of size, temperature, heating and cooling rates on structural formation of Ag-Cu-Ni ternary nanoparticles (Ag-34-Cu-33-Ni-33), S Safaltin and S Gurmen, COMPUTATIONAL MATERIALS SCIENCE, 183, 109842 (2020). (DOI: 10.1016/j.commatsci.2020.109842) (abstract)
Interatomic potential for atomistic simulation of self-catalyzed GaAs nanowires growth, DS Oliveira and MA Cotta and JE Padilha, COMPUTATIONAL MATERIALS SCIENCE, 183, 109805 (2020). (DOI: 10.1016/j.commatsci.2020.109805) (abstract)
Mixed-mode fracture toughness testing of a Cu/Ag bimetallic interface via atomistic simulations, GH Lee and HG Beom, COMPUTATIONAL MATERIALS SCIENCE, 183, 109806 (2020). (DOI: 10.1016/j.commatsci.2020.109806) (abstract)
Effect of transverse and longitudinal defects on mechanical properties of graphene-h-BN/copper vertically-stacked heterostructure, L Fan and WJ Yao, COMPUTATIONAL MATERIALS SCIENCE, 183, 109810 (2020). (DOI: 10.1016/j.commatsci.2020.109810) (abstract)
Helium diffusion and bubble evolution in tungsten nanotendrils, MA Cusentino and BD Wirth, COMPUTATIONAL MATERIALS SCIENCE, 183, 109875 (2020). (DOI: 10.1016/j.commatsci.2020.109875) (abstract)
Molecular dynamic investigation of the structure and stress in crystalline and amorphous silicon during lithiation, S Chen and AJ Du and C Yan, COMPUTATIONAL MATERIALS SCIENCE, 183, 109811 (2020). (DOI: 10.1016/j.commatsci.2020.109811) (abstract)
Effects and correction of angular momentum non-conservation in RNEMD for calculating thermal conductivity, HA Yang and BY Cao, COMPUTATIONAL MATERIALS SCIENCE, 183, 109753 (2020). (DOI: 10.1016/j.commatsci.2020.109753) (abstract)
Application of artificial neural networks for rigid lattice kinetic Monte Carlo studies of Cu surface diffusion, J Kimari and V Jansson and S Vigonski and E Baibuz and R Domingos and V Zadin and F Djurabekova, COMPUTATIONAL MATERIALS SCIENCE, 183, 109789 (2020). (DOI: 10.1016/j.commatsci.2020.109789) (abstract)
Effect of hydrophilicity on water transport through sub-nanometer pores, F Xu and MJ Wei and X Zhang and Y Wang, JOURNAL OF MEMBRANE SCIENCE, 611, 118297 (2020). (DOI: 10.1016/j.memsci.2020.118297) (abstract)
Thermal transport characteristics of supported carbon nanotube: Molecular dynamics simulation and theoretical analysis, YF Zhang and AR Fan and M An and WG Ma and X Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 159, 120111 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120111) (abstract)
Atomic-scale insights into interface thermal resistance between epoxy and boron nitride in nanocomposites, XM Yang and X Wang and WC Wang and Y Fu and Q Xie, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 159, 120105 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120105) (abstract)
Intermolecular interactions of nanocrystalline alkali-silica reaction products under sorption, T Honorio and OMC Tamouya and ZG Shi and A Bourdot, CEMENT AND CONCRETE RESEARCH, 136, 106155 (2020). (DOI: 10.1016/j.cemconres.2020.106155) (abstract)
First principles and molecular dynamics study of Li wetting and diffusion on W surfaces, S Xu and XF Fan and CZ Gu and YF Shi and DJ Singh and WT Zheng, JOURNAL OF NUCLEAR MATERIALS, 539, 152345 (2020). (DOI: 10.1016/j.jnucmat.2020.152345) (abstract)
The effect on the mechanical response of Cr and Ni segregation on dislocation lines in bcc Fe, MI Pascuet and G Bonny and G Monnet and L Malerba, JOURNAL OF NUCLEAR MATERIALS, 539, 152319 (2020). (DOI: 10.1016/j.jnucmat.2020.152319) (abstract)
Vacancy and interstitial interactions with crystal/amorphous, metal/covalent interfaces, SS Navale and MJ Demkowicz, JOURNAL OF NUCLEAR MATERIALS, 539, 152329 (2020). (DOI: 10.1016/j.jnucmat.2020.152329) (abstract)
Covalent coupling regulated thermal conductivity of poly(vinyl alcohol)/boron nitride composite film based on silane molecular structure, H Cheng and K Zhao and Y Gong and X Wang and R Wang and FY Wang and R Hu and FK Wang and X Zhang and JY He and XY Tian, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 137, 106026 (2020). (DOI: 10.1016/j.compositesa.2020.106026) (abstract)
Effect of argon gas in oxygen catalytic recombination on a silica surface: A reactive molecular dynamics study, Y Yang and SA Peddakotla and R Kumar and G Park, ACTA ASTRONAUTICA, 175, 531-539 (2020). (DOI: 10.1016/j.actaastro.2020.05.044) (abstract)
On the theory of dislocation and generalized disclination fields and its application to straight and stepped symmetrical tilt boundaries, C Fressengeas and XY Sun, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 143, 104092 (2020). (DOI: 10.1016/j.jmps.2020.104092) (abstract)
Mechanical properties of yttria-stabilized zirconia: A study by ReaxFF molecular dynamics simulations, JL Zhou and J Zhang and Z Zhong, MECHANICS OF MATERIALS, 149, 103542 (2020). (DOI: 10.1016/j.mechmat.2020.103542) (abstract)
Study on subsurface layer of nano-cutting single crystal tungsten in different orientations, XG Guo and YJ Gou and ZG Dong and S Yuan and M Li and WH Du and RK Kang, APPLIED SURFACE SCIENCE, 526, 146608 (2020). (DOI: 10.1016/j.apsusc.2020.146608) (abstract)
The nucleonic thermal conductivity of "pastas" in neutron star matter, CO Dorso and A Strachan and GA Frank, NUCLEAR PHYSICS A, 1002, 122004 (2020). (DOI: 10.1016/j.nuclphysa.2020.122004) (abstract)
Effective pair potential for random fcc CoCrFeMnNi alloys, R Groger and V Vitek and A Dlouhy, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 075006 (2020). (DOI: 10.1088/1361-651X/ab7f8b) (abstract)
Molecular dynamics simulation of the interactions between screw dislocation and stacking fault tetrahedron in Fe-10Ni-20Cr and Ni, XP Chen and XF He and YC Chen and LX Jia and W Yang and WY Hu and F Gao and HQ Deng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 075002 (2020). (DOI: 10.1088/1361-651X/abac50) (abstract)
Molecular dynamics simulation study of the solid polymer electrolyte that PEO grafted POSS, YX Zhu and SK Cao and F Huo, CHEMICAL PHYSICS LETTERS, 756, 137834 (2020). (DOI: 10.1016/j.cplett.2020.137834) (abstract)
On the elastic properties of single-walled phagraphene nanotubes, ML Pereira and JM De Sousa and WHS Brandao and AL Aguiar and RA Bizao and LA Ribeiro and DS Galvao, CHEMICAL PHYSICS LETTERS, 756, 137830 (2020). (DOI: 10.1016/j.cplett.2020.137830) (abstract)
Formation of Moire superstructure of epitaxial graphene on Pt(111): A molecular dynamic simulation investigation, B Sun and WZ Ouyang and JB Gu and CJ Wang and JJ Wang and LW Mi, MATERIALS CHEMISTRY AND PHYSICS, 253, 123126 (2020). (DOI: 10.1016/j.matchemphys.2020.123126) (abstract)
Study of nanoscale deformation mechanisms in bulk hexagonal hydroxyapatite under uniaxial loading using molecular dynamics, AD Snyder and I Salehinia, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 110, 103894 (2020). (DOI: 10.1016/j.jmbbm.2020.103894) (abstract)
Effects of an adsorbent accessible volume on methane adsorption on shale, XR Yu and J Li and ZX Chen and KL Wu and LY Zhang, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 370, 113222 (2020). (DOI: 10.1016/j.cma.2020.113222) (abstract)
The duality between particle methods and artificial neural networks, A Alexiadis and MJH Simmons and K Stamatopoulos and HK Batchelor and I Moulitsas, SCIENTIFIC REPORTS, 10, 16247 (2020). (DOI: 10.1038/s41598-020-73329-0) (abstract)
Targeted sequence design within the coarse-grained polymer genome, MA Webb and NE Jackson and PS Gil and JJ de Pablo, SCIENCE ADVANCES, 6, eabc6216 (2020). (DOI: 10.1126/sciadv.abc6216) (abstract)
Evaluating diffusion and the thermodynamic factor for binary ionic mixtures, D Rosenberger and N Lubbers and TC Germann, PHYSICS OF PLASMAS, 27, 102705 (2020). (DOI: 10.1063/5.0017788) (abstract)
Calorimetric Signature of Deuterated Ice II: Turning an Endotherm to an Exotherm, V Fuentes-Landete and S Rasti and R Schlogl and J Meyer and T Loerting, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 8268-8274 (2020). (DOI: 10.1021/acs.jpclett.0c02368) (abstract)
Modified Lucas-Washburn function of capillary transport in the calcium silicate hydrate gel pore: A coarse-grained molecular dynamics study, DS Hou and W Zhang and M Sun and P Wang and MH Wang and JR Zhang and ZJ Li, CEMENT AND CONCRETE RESEARCH, 136, 106166 (2020). (DOI: 10.1016/j.cemconres.2020.106166) (abstract)
Effects of grain dimensions and edge states on the thermal conductivity of graphene ribbons, JJ Chen and C Yang, DIAMOND AND RELATED MATERIALS, 108, 107919 (2020). (DOI: 10.1016/j.diamond.2020.107919) (abstract)
Interfacial interaction and its influence on the mechanical performances of hydroxyapatite through a polycrystalline model, XT Ma and L Zhang and ML Yang, PHYSICA B-CONDENSED MATTER, 594, 412338 (2020). (DOI: 10.1016/j.physb.2020.412338) (abstract)
How interlayer twist angles affect thermal conduction of double-walled nanotubes: A non-equilibrium molecular dynamics study, XH Nie and L Zhao and S Deng and X Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 160, 120234 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120234) (abstract)
Mechanical and vibrational characteristics of functionally graded Cu-Ni nanowire: A molecular dynamics study, M Islam and MSH Thakur and S Mojumder and A Al Amin and MM Islam, COMPOSITES PART B-ENGINEERING, 198, 108212 (2020). (DOI: 10.1016/j.compositesb.2020.108212) (abstract)
Dissolution and conformational behavior of functionalized cellulose chains in the bulk, aqueous and non-aqueous media: A simulation study, A Koochaki and MR Moghbeli and S Rasouli and MR Gharib-Zahedi, CARBOHYDRATE RESEARCH, 496, 108107 (2020). (DOI: 10.1016/j.carres.2020.108107) (abstract)
Direct atomistic modeling of solute drag by moving grain boundaries, RK Koju and Y Mishin, ACTA MATERIALIA, 198, 111-120 (2020). (DOI: 10.1016/j.actamat.2020.07.052) (abstract)
Giant shape- and size-dependent compressive strength of molybdenum nano- and microparticles, A Sharma and R Kositski and O Kovalenko and D Mordehai and E Rabkin, ACTA MATERIALIA, 198, 72-84 (2020). (DOI: 10.1016/j.actamat.2020.07.054) (abstract)
Density and viscosity of a polyol ester lubricant: Measurement and molecular dynamics simulation, LN Lin and MA Kedzierski, INTERNATIONAL JOURNAL OF REFRIGERATION, 118, 188-201 (2020). (DOI: 10.1016/j.ijrefrig.2020.07.004) (abstract)
Dynamics of growth and collapse of nanopores in copper, FT Latypov and AE Mayer and VS Krasnikov, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 202, 418-433 (2020). (DOI: 10.1016/j.ijsolstr.2020.06.027) (abstract)
Unraveling the dislocation-precipitate interactions in high-entropy alloys, J Li and HT Chen and QH Fang and C Jiang and Y Liu and PK Liaw, INTERNATIONAL JOURNAL OF PLASTICITY, 133, 102819 (2020). (DOI: 10.1016/j.ijplas.2020.102819) (abstract)
Not So Far, Not So Close: A Configurational Study of a Carbon Nanotube Bundle for Better Dielectric Phenomena, M Orhan, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 41, 1086-1098 (2020). (DOI: 10.1002/bkcs.12115) (abstract)
Molecular dynamics studies of thermal conductivity and mechanical properties of single crystalline alpha-quartz, F Molaei and H Siavoshi, SOLID STATE COMMUNICATIONS, 320, 114020 (2020). (DOI: 10.1016/j.ssc.2020.114020) (abstract)
Visualization of microstructural mechanisms in nanocrystalline ferrite during grinding, P Grutzmacher and C Gachot and SJ Eder, MATERIALS & DESIGN, 195, 109053 (2020). (DOI: 10.1016/j.matdes.2020.109053) (abstract)
Modelling and understanding battery materials with machine-learning- driven atomistic simulations, VL Deringer, JOURNAL OF PHYSICS-ENERGY, 2, 041003 (2020). (DOI: 10.1088/2515-7655/abb011) (abstract)
An atomistic perspective on lithiation kinetics and morphological evolution in void-involved silicon/carbon nanohybrid, C Feng and JJ Li and SY Cheng and MY Li and C Chen and GL Liao and TL Shi and ZR Tang, MATERIALS & DESIGN, 195, 109037 (2020). (DOI: 10.1016/j.matdes.2020.109037) (abstract)
Molecular dynamics simulation of the phase transition process in the atomic scale for Ar/Cu nanofluid on the platinum plates, M Hekmatifar and D Toghraie and B Mehmandoust and F Aghadavoudi and SA Eftekhari, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 117, 104798 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104798) (abstract)
Revealing ion transport in supercapacitors with Sub-2 nm two- dimensional graphene channels, Z Bo and JY Yang and HL Qi and JH Yan and KF Cen and ZJ Han, ENERGY STORAGE MATERIALS, 31, 64-71 (2020). (DOI: 10.1016/j.ensm.2020.06.001) (abstract)
Selective laser melting of aluminum nano-powder particles, a molecular dynamics study, S Kurian and R Mirzaeifar, ADDITIVE MANUFACTURING, 35, 101272 (2020). (DOI: 10.1016/j.addma.2020.101272) (abstract)
Out-of-Equilibrium Polymorph Selection in Nanoparticle Freezing, J Amodeo and F Pietrucci and J Lam, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 8060-8066 (2020). (DOI: 10.1021/acs.jpclett.0c02129) (abstract)
Alkamides and Piperamides as Potential Antivirals against the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), JM Gutierrez- Villagomez and T Campos-Garcia and J Molina-Torres and MG Lopez and J Vazquez-Martinez, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 8008-8016 (2020). (DOI: 10.1021/acs.jpclett.0c01685) (abstract)
Interfacial Properties of Water on Hydrogenated and Fluorinated Graphene Surfaces: Parametrization of Nonbonded Interactions, A Taqieddin and M Heiranian and NR Aluru, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 21467-21475 (2020). (DOI: 10.1021/acs.jpcc.0c05951) (abstract)
Nanostructures of Nafion Film at Platinum/Carbon Surface in Catalyst Layer of PEMFC: Molecular Dynamics Simulation Approach, H Kang and SH Kwon and R Lawler and JH Lee and G Doo and HT Kim and SD Yim and SS Jang and SG Lee, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 21386-21395 (2020). (DOI: 10.1021/acs.jpcc.0c03651) (abstract)
Characterization of Aqueous Lower-Polarity Solvation Shells Around Amphiphilic 2,2,6,6-Tetramethylpiperidine-1-oxyl Radicals in Water, J Hunold and J Eisermann and M Brehm and D Hinderberger, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 8601-8609 (2020). (DOI: 10.1021/acs.jpcb.0c04863) (abstract)
Bragg coherent imaging of nanoprecipitates: role of superstructure reflections, M Dupraz and SJ Leake and MI Richard, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 53, 1353-1369 (2020). (DOI: 10.1107/S1600576720011358) (abstract)
Topological origin of strain induced damage of multi-network elastomers by bond breaking, YK Yin and N Bertin and YM Wang and ZN Bao and W Cai, EXTREME MECHANICS LETTERS, 40, 100883 (2020). (DOI: 10.1016/j.eml.2020.100883) (abstract)
Coarse-grained modeling of nanocellulose network towards understanding the mechanical performance, ZF Li and WJ Xia, EXTREME MECHANICS LETTERS, 40, 100942 (2020). (DOI: 10.1016/j.eml.2020.100942) (abstract)
Dimensionality effects in crystal plasticity, from 3D silicon to 2D silicene, E Dontsova and R Ballarini and BI Yakobson, EXTREME MECHANICS LETTERS, 40, 100892 (2020). (DOI: 10.1016/j.eml.2020.100892) (abstract)
Effect of surface topography on anisotropic friction of graphene layers, MD Ding and Y Cong and RY Li and F Xu, EXTREME MECHANICS LETTERS, 40, 100988 (2020). (DOI: 10.1016/j.eml.2020.100988) (abstract)
Monomolecular wire cutting of copper nanocolumns via carbyne, SW Cranford, EXTREME MECHANICS LETTERS, 40, 100922 (2020). (DOI: 10.1016/j.eml.2020.100922) (abstract)
Tailoring nanocomposite interfaces with graphene to achieve high strength and toughness, NN Song and Z Gao and XD Li, SCIENCE ADVANCES, 6, eaba7016 (2020). (DOI: 10.1126/sciadv.aba7016) (abstract)
Machine learning for metallurgy II. A neural-network potential for magnesium, M Stricker and BL Yin and E Mak and WA Curtin, PHYSICAL REVIEW MATERIALS, 4, 103602 (2020). (DOI: 10.1103/PhysRevMaterials.4.103602) (abstract)
Machine learning for metallurgy I. A neural-network potential for Al- Cu, D Marchand and A Jain and A Glensk and WA Curtin, PHYSICAL REVIEW MATERIALS, 4, 103601 (2020). (DOI: 10.1103/PhysRevMaterials.4.103601) (abstract)
Mechanistic basis of oxygen sensitivity in titanium, Y Chong and M Poschmann and RP Zhang and ST Zhao and MS Hooshmand and E Rothchild and DL Olmsted and JWM Jr and DC Chrzan and M Asta and AM Minor, SCIENCE ADVANCES, 6, eabc4060 (2020). (DOI: 10.1126/sciadv.abc4060) (abstract)
Dynamic behavior of droplets on confined porous substrates: A many-body dissipative particle dynamics study, H Chen and QC Nie and HC Fang, PHYSICS OF FLUIDS, 32, 102003 (2020). (DOI: 10.1063/5.0020471) (abstract)
Simulation of electrorheological plasmas with superthermal ion drift, D Kana and C Dietz and MH Thoma, PHYSICS OF PLASMAS, 27, 103703 (2020). (DOI: 10.1063/5.0010021) (abstract)
Improving the fracture property of polymer nanocomposites by employing nanoparticles as cross-linking points, GY Mu and HX Li and W Sun and HY Wu and YL Luo and YY Gao and XY Zhao and LQ Zhang, ENGINEERING FRACTURE MECHANICS, 237, 107229 (2020). (DOI: 10.1016/j.engfracmech.2020.107229) (abstract)
A theoretical and experimental study of castor oil-based inhibitor for corrosion inhibition of mild steel in acidic medium at elevated temperatures, A Farhadian and A Rahimi and N Safaei and A Shaabani and M Abdouss and A Alavi, CORROSION SCIENCE, 175, 108871 (2020). (DOI: 10.1016/j.corsci.2020.108871) (abstract)
Artificial neural network potential for gold clusters*, LZ Cao and PJ Wang and LW Sai and J Fu and XM Duan, CHINESE PHYSICS B, 29, 117304 (2020). (DOI: 10.1088/1674-1056/abc15d) (abstract)
Recovery of Scratch Grooves in Ti-6Al-4V Alloy Caused by Reversible Phase Transformations, AR Shugurov and AV Panin and AI Dmitriev and AY Nikonov, METALS, 10, 1332 (2020). (DOI: 10.3390/met10101332) (abstract)
Investigation of Interface Thermal Resistance between Polymer and Mold Insert in Micro-Injection Molding by Non-Equilibrium Molecular Dynamics, C Weng and JW Li and J Lai and JW Liu and H Wang, POLYMERS, 12, 2409 (2020). (DOI: 10.3390/polym12102409) (abstract)
Predicting Cytotoxicity of Metal Oxide Nanoparticles Using Isalos Analytics Platform, AG Papadiamantis and J Janes and E Voyiatzis and L Sikk and J Burk and P Burk and A Tsoumanis and MK Ha and TH Yoon and E Valsami-Jones and I Lynch and G Melagraki and K Tamm and A Afantitis, NANOMATERIALS, 10, 2017 (2020). (DOI: 10.3390/nano10102017) (abstract)
Expansion of Intrinsically Disordered Proteins Increases the Range of Stability of Liquid-Liquid Phase Separation, A Garaizar and I Sanchez- Burgos and R Collepardo-Guevara and JR Espinosa, MOLECULES, 25, 4705 (2020). (DOI: 10.3390/molecules25204705) (abstract)
Stacking Interactions of Poly Para-Phenylene Vinylene Oligomers with Graphene and Single-Walled Carbon Nanotubes: A Molecular Dynamics Approach, NA Dagadu and S Ajori and YD Bensah and K Kan-Dapaah and SK Armah and B Onwona-Agyeman and A Yaya, MOLECULES, 25, 4812 (2020). (DOI: 10.3390/molecules25204812) (abstract)
The Effect of Strain Rate on the Deformation Processes of NC Gold with Small Grain Size, JL Liu and XF Fan and YF Shi and DJ Singh and WT Zheng, CRYSTALS, 10, 858 (2020). (DOI: 10.3390/cryst10100858) (abstract)
PyOIF: Computational tool for modelling of multi-cell flows in complex geometries, I Jancigova and K Kovalcikova and R Weeber and I Cimrak, PLOS COMPUTATIONAL BIOLOGY, 16, e1008249 (2020). (DOI: 10.1371/journal.pcbi.1008249; 10.1371/journal.pcbi.1008249.r001; 10.1371/journal.pcbi.1008249.r002; 10.1371/journal.pcbi.1008249.r003; 10.1371/journal.pcbi.1008249.r004; 10.1371/journal.pcbi.1008249.r001; 10.1371/journal.pcbi.1008249.r002; 10.1371/journal.pcbi.1008249.r003; 10.1371/journal.pcbi.1008249.r004) (abstract)
A computational study of the mixed-mode crack behavior by molecular dynamics method and the multi - Parameter crack field description of classical fracture mechanics, L Stepanova and S Bronnikov, THEORETICAL AND APPLIED FRACTURE MECHANICS, 109, 102691 (2020). (DOI: 10.1016/j.tafmec.2020.102691) (abstract)
Multi-scale numerical simulation of fracture behavior of nickel- aluminum alloy by coupled molecular dynamics and cohesive finite element method (CFEM), J Ding and HR Zheng and Y Tian and X Huang and K Song and SQ Lu and XG Zeng and WS Ma, THEORETICAL AND APPLIED FRACTURE MECHANICS, 109, 102735 (2020). (DOI: 10.1016/j.tafmec.2020.102735) (abstract)
Wall Slip Behaviour of Polymers Based on Molecular Dynamics at the Micro/Nanoscale and Its Effect on Interface Thermal Resistance, Y Lou and G Wu and YF Feng, POLYMERS, 12, 2182 (2020). (DOI: 10.3390/polym12102182) (abstract)
Molecular dynamics simulations of the diffusion characteristics on the Fe-W interfaces system, J Wei and C Xu and P Li and HQ Deng and SF Xiao and WY Hu, FUSION ENGINEERING AND DESIGN, 159, 111850 (2020). (DOI: 10.1016/j.fusengdes.2020.111850) (abstract)
Local thickness and composition measurements from scanning convergent- beam electron diffraction of a binary non-crystalline material obtained by a pixelated detector, K Nakazawa and K Mitsuishi and K Shibata and S Amma and T Mizoguchi, ULTRAMICROSCOPY, 217, 113077 (2020). (DOI: 10.1016/j.ultramic.2020.113077) (abstract)
Adhesive wear law at the single asperity level, K Zhao and R Aghababaei, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 143, 104069 (2020). (DOI: 10.1016/j.jmps.2020.104069) (abstract)
Surface specificity and mechanistic pathway of de-fluorination of C60F48 on coinage metals, R Palacios-Rivera and DC Malaspina and N Tessler and O Solomeshch and J Faraudo and E Barrena and C Ocal, NANOSCALE ADVANCES, 2, 4529-4538 (2020). (DOI: 10.1039/d0na00513d) (abstract)
Computational approaches for inferring 3D conformations of chromatin from chromosome conformation capture data, D Meluzzi and G Arya, METHODS, 181, 24-34 (2020). (DOI: 10.1016/j.ymeth.2019.08.008) (abstract)
Understanding the role of Nanomorphology on Resistance Evolution in the Hybrid Form-Fuse Process for Conformal Electronics, H Devaraj and HJ Hwang and R Malhotra, JOURNAL OF MANUFACTURING PROCESSES, 58, 1088-1102 (2020). (DOI: 10.1016/j.jmapro.2020.08.066) (abstract)
A Molecular Dynamics Study of Primary Production from Shale Organic Pores, F Perez and D Devegowda, SPE JOURNAL, 25, 2521-2533 (2020). (abstract)
Particle-scale insight into soil arching under trapdoor condition, U Ali and M Otsubo and H Ebizuka and R Kuwano, SOILS AND FOUNDATIONS, 60, 1171-1188 (2020). (DOI: 10.1016/j.sandf.2020.06.011) (abstract)
Surface evolution of Janus Cu-Ag nanoparticles: Influence of atom arrangements and interface structures, MF Liang and ZY Xiong and YM Hu and YL Liu and T Shen and SH Sun and Y Zhu, FUNCTIONAL MATERIALS LETTERS, 13, 2050037 (2020). (DOI: 10.1142/S179360472050037X) (abstract)
Molecular-scale descriptions and experimental characterizations of nitrocellulose soaked in pure liquid ethanol or diethyl ether respectively at room temperature, PG Liu and RC Sun and PH Sui and S Gao and ZC Feng and GW Zou and H Qi, MATERIALS RESEARCH EXPRESS, 7, 105101 (2020). (DOI: 10.1088/2053-1591/abbaf8) (abstract)
Mechanical properties of graphene oxide: The impact of functional groups, M Tavakol and A Montazeri and SH Aboutalebi and R Asgari, APPLIED SURFACE SCIENCE, 525, 146554 (2020). (DOI: 10.1016/j.apsusc.2020.146554) (abstract)
Shear exfoliation synthesis of large-scale graphene-reinforced nano fibers, J Joyner and B Javvaji and PS Owuor and P Raghavan and D Salpekar and T Tsafack and S Bhowmick and R Vajtai and DR Mahapatra and CS Tiwary and PM Ajayan, CARBON, 166, 405-413 (2020). (DOI: 10.1016/j.carbon.2020.05.009) (abstract)
Multivalent Assembly of Flexible Polymer Chains into Supramolecular Nanofibers, CB Cooper and JHO Kang and YK Yin and ZA Yu and HC Wu and S Nikzad and Y Ochiai and HP Yan and W Cai and ZN Bao, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 16814-16824 (2020). (DOI: 10.1021/jacs.0c07651) (abstract)
Synthesis and Characterization of Zinc Phthalocyanine-Cellulose Nanocrystal (CNC) Conjugates: Toward Highly Functional CNCs, KM Alam and P Kumar and S Gusarov and AE Kobryn and AP Kalra and S Zeng and A Goswami and T Thundat and K Shankar, ACS APPLIED MATERIALS & INTERFACES, 12, 43992-44006 (2020). (DOI: 10.1021/acsami.0c07179) (abstract)
Homopolymer self-assembly of poly(propylene sulfone) hydrogels via dynamic noncovalent sulfone-sulfone bonding, FF Du and BF Qiao and TD Nguyen and MP Vincent and S Bobbala and SJ Yi and C Lescott and VP Dravid and M Olvera de la Cruz and EA Scott, NATURE COMMUNICATIONS, 11, 4896 (2020). (DOI: 10.1038/s41467-020-18657-5) (abstract)
Progressive Molecular Rearrangement and Heat Generation of Amorphous Polyethene Under Sliding Friction: Insight from the United-Atom Molecular Dynamics Simulations, YB Qang and WQ Wu and J Lu and BY Jiang and G Ziegmann, LANGMUIR, 36, 11303-11315 (2020). (DOI: 10.1021/acs.langmuir.0c01949) (abstract)
Mechanical Properties and Microstructure of Reinforced Passivation Film: A Reactive Molecular Dynamics Study, LQ Wang and MM Li and ZP Li and XQ Xu and MH Wang and P Wang and XX Hu and Y Zhang and XP Wang, FRONTIERS IN MATERIALS, 7, 523126 (2020). (DOI: 10.3389/fmats.2020.523126) (abstract)
Tracer diffusion in crowded solutions of sticky polymers, TPO Nogueira and HO Frota and F Piazza and JR Bordin, PHYSICAL REVIEW E, 102, 032618 (2020). (DOI: 10.1103/PhysRevE.102.032618) (abstract)
Gaussian approximation potentials for body-centered-cubic transition metals, J Byggmastar and K Nordlund and F Djurabekova, PHYSICAL REVIEW MATERIALS, 4, 093802 (2020). (DOI: 10.1103/PhysRevMaterials.4.093802) (abstract)
Structure and vibrational properties of sodium silicate glass surfaces, Z Zhang and S Ispas and W Kob, JOURNAL OF CHEMICAL PHYSICS, 153, 124503 (2020). (DOI: 10.1063/5.0019514) (abstract)
Translational and rotational dynamics of a self-propelled Janus probe in crowded environments, L Theeyancheri and S Chaki and N Samanta and R Goswami and R Chelakkot and R Chakrabarti, SOFT MATTER, 16, 8482-8491 (2020). (DOI: 10.1039/d0sm00339e) (abstract)
Data-driven coarse-grained modeling of polymers in solution with structural and dynamic properties conserved, S Wang and Z Ma and WX Pan, SOFT MATTER, 16, 8330-8344 (2020). (DOI: 10.1039/d0sm01019g) (abstract)
Can crosslinking improve both CO2 permeability and plasticization resistance in 6FDA-pBAPS/DABA copolyimides?, M Balcik and S Velioglu and SB Tantekin-Ersolmaz and MG Ahunbay, POLYMER, 205, 122789 (2020). (DOI: 10.1016/j.polymer.2020.122789) (abstract)
Invariance of the relation between a relaxation and beta relaxation in metallic glasses to variations of pressure and temperature, B Wang and ZY Zhou and PF Guan and HB Yu and WH Wang and KL Ngai, PHYSICAL REVIEW B, 102, 094205 (2020). (DOI: 10.1103/PhysRev13.102.094205) (abstract)
Molecular dynamics simulation of soot formation during diesel combustion with oxygenated fuel addition, C Chen and X Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 20829-20836 (2020). (DOI: 10.1039/d0cp01917h) (abstract)
Investigating the validity of Schrage relationships for water using molecular dynamics simulations, A Chandra and P Keblinski, JOURNAL OF CHEMICAL PHYSICS, 153, 124505 (2020). (DOI: 10.1063/5.0018726) (abstract)
Fragility and correlated dynamics in supercooled liquids, A Banerjee and DJ Wales, JOURNAL OF CHEMICAL PHYSICS, 153, 124501 (2020). (DOI: 10.1063/5.0015091) (abstract)
Molecular dynamics simulation of soundwave propagation in a simple fluid, Y Asano and H Watanabe and H Noguchi, JOURNAL OF CHEMICAL PHYSICS, 153, 124504 (2020). (DOI: 10.1063/5.0024150) (abstract)
Intrinsic and extrinsic effects on the brittle-to-ductile transition in metallic glasses, X Yuan and D Sopu and F Moitzi and KK Song and J Eckert, JOURNAL OF APPLIED PHYSICS, 128, 125102 (2020). (DOI: 10.1063/5.0020201) (abstract)
Modeling nonlocal electron-phonon coupling in organic crystals using interpolative maps: The spectroscopy of crystalline pentacene and 7,8,15,16-tetraazaterrylene, SE Strong and NJ Hestand, JOURNAL OF CHEMICAL PHYSICS, 153, 124113 (2020). (DOI: 10.1063/5.0021731) (abstract)
Effective mass path integral simulations of quasiparticles in condensed phases, RC Remsing and JE Bates, JOURNAL OF CHEMICAL PHYSICS, 153, 121104 (2020). (DOI: 10.1063/5.0020555) (abstract)
Abnormal orderly transformation in supercooled state of an Al-based alloy, JJ Han and CP Wang and SY Yang and Y Lu and XJ Liu, PHYSICAL REVIEW MATERIALS, 4, 093608 (2020). (DOI: 10.1103/PhysRevMaterials.4.093608) (abstract)
Localization model description of the interfacial dynamics of crystalline Cu and Cu64Zr36 metallic glass films, G Mahmud and H Zhang and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 153, 124508 (2020). (DOI: 10.1063/5.0022937) (abstract)
Compositional and structural origins of radiation damage mitigation in high-entropy alloys, MA Cusentino and MA Wood and R Dingreville, JOURNAL OF APPLIED PHYSICS, 128, 125904 (2020). (DOI: 10.1063/5.0024014) (abstract)
Size-derived reaction mechanism of core-shell aluminum nanoparticle, QZ Chu and BL Shi and LJ Liao and YT Zhou and KH Luo and NF Wang, APPLIED PHYSICS LETTERS, 117, 133902 (2020). (DOI: 10.1063/5.0015367) (abstract)
Should Sea-Ice Modeling Tools Designed for Climate Research Be Used for Short-Term Forecasting?, E Hunke and R Allard and P Blain and E Blockley and D Feltham and T Fichefet and G Garric and R Grumbine and JF Lemieux and T Rasmussen and M Ribergaard and A Roberts and A Schweiger and S Tietsche and B Tremblay and M Vancoppenolle and JL Zhang, CURRENT CLIMATE CHANGE REPORTS, 6, 121-136 (2020). (DOI: 10.1007/s40641-020-00162-y) (abstract)
Transversely isotropic elastic properties of multi-walled boron nitride nanotubes under a thermal environment, V Choyal and SI Kundalwal, NANOTECHNOLOGY, 31, 395707 (2020). (DOI: 10.1088/1361-6528/ab9865) (abstract)
Nickel Impurities in the Solid-Electrolyte Interphase of Lithium-Metal Anodes Revealed by Cryogenic Electron Microscopy, RA Vila and W Huang and Y Cui, CELL REPORTS PHYSICAL SCIENCE, 1, 100188 (2020). (DOI: 10.1016/j.xcrp.2020.100188) (abstract)
Glass-forming ability of elemental zirconium, S Becker and E Devijver and R Molinier and N Jakse, PHYSICAL REVIEW B, 102, 104205 (2020). (DOI: 10.1103/PhysRevB.102.104205) (abstract)
Current vortices and magnetic fields driven by moving polar twin boundaries in ferroelastic materials, GM Lu and SZ Li and XD Ding and J Sun and EKH Salje, NPJ COMPUTATIONAL MATERIALS, 6, 145 (2020). (DOI: 10.1038/s41524-020-00412-5) (abstract)
Twinning and rotational deformation of nanocrystalline NiTi under shock loading, C Lv and XP Zhang and GJ Wang and F Zhao and N Luo and SN Bland and FL Tan and JH Zhao and CL Liu and CW Sun, PHYSICAL REVIEW MATERIALS, 4, 093607 (2020). (DOI: 10.1103/PhysRevMaterials.4.093607) (abstract)
Divergent Transcription of the Nkx2-5 Locus Generates Two Enhancer RNAs with Opposing Functions, I Salamon and S Serio and S Bianco and C Pagiatakis and S Crasto and AM Chiariello and M Conte and P Cattaneo and L Fiorillo and A Felicetta and E di Pasquale and P Kunderfranco and M Nicodemi and R Papait and G Condorelli, ISCIENCE, 23 (2020). (DOI: 10.1016/j.isci.2020.101539) (abstract)
Creep lifetime prediction of 9Cr-1Mo (grade T91) steel via small punch creep tests and hierarchical multiscale analysis, VP Nguyen and FA Ibupoto and L Pham and W Choi and K Shin and BJ Kim and MK Kim and ST Choi, MATERIALS AT HIGH TEMPERATURES, 37, 462-477 (2020). (DOI: 10.1080/09603409.2020.1824852) (abstract)
Intrinsic Dissipation Due to Mode Coupling in Two-Dimensional-Material Resonators Revealed Through a Multiscale Approach, S De and A van der Zande and NR Aluru, PHYSICAL REVIEW APPLIED, 14, 034062 (2020). (DOI: 10.1103/PhysRevApplied.14.034062) (abstract)
Infrared Resonant Vibrationally Induced Restructuring of Amorphous Solid Water, JA Noble and HM Cuppen and S Coussan and B Redlich and S Ioppolo, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 20864-20873 (2020). (DOI: 10.1021/acs.jpcc.0c04463) (abstract)
Physical Properties and Characterization of the Binary Clathrate Hydrate with Methane+1,1,1,3,3-Pentafluoropropane (HFC-245fa) + Water, M Kodera and T Matsueda and RV Belosludov and RK Zhdanov and VR Belosludov and S Takeya and S Alavi and R Ohmura, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 20736-20745 (2020). (DOI: 10.1021/acs.jpcc.0c05565) (abstract)
SEM-Drude Model for the Accurate and Efficient Simulation of MgCl2-KCl Mixtures in the Condensed Phase, S Sharma and MS Emerson and F Wu and HM Wang and EJ Maginn and CJ Margulis, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 7832-7842 (2020). (DOI: 10.1021/acs.jpca.0c06721) (abstract)
Collisions between amorphous carbon nanoparticles: phase transformations, ML Nietiadi and F Valencia and RI Gonzalez and EM Bringa and HM Urbassek, ASTRONOMY & ASTROPHYSICS, 641, A159 (2020). (DOI: 10.1051/0004-6361/202038183) (abstract)
Inverted core-shell potential energy landscape of icosahedral clusters in deeply undercooled metallic liquids and glasses and its effect on the glass forming ability of bcc and fcc metals, DH Xu and ZM Wang and TY Chang and FZ Chen, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 405402 (2020). (DOI: 10.1088/1361-648X/ab9913) (abstract)
Tailoring the Nanostructure of Graphene as an Oil-Based Additive: toward Synergistic Lubrication with an Amorphous Carbon Film, XW Li and DK Zhang and XW Xu and KR Lee, ACS APPLIED MATERIALS & INTERFACES, 12, 43320-43330 (2020). (DOI: 10.1021/acsami.0c12890) (abstract)
Cation Selectivity in Capacitive Deionization: Elucidating the Role of Pore Size, Electrode Potential, and Ion Dehydration, MR Ceron and F Aydin and SA Hawks and DI Oyarzun and CK Loeb and A Deinhart and C Zhan and TA Pham and M Stadermann and PG Campbell, ACS APPLIED MATERIALS & INTERFACES, 12, 42644-42652 (2020). (DOI: 10.1021/acsami.0c07903) (abstract)
Predicting heterogeneous ice nucleation with a data-driven approach, M Fitzner and P Pedevilla and A Michaelides, NATURE COMMUNICATIONS, 11, 4777 (2020). (DOI: 10.1038/s41467-020-18605-3) (abstract)
Bonding pressure effects on characteristics of microstructure, mechanical properties, and mass diffusivity of Ti-6Al-4V and TiAlNb diffusion-bonded joints, J Kundu and A Chakraborty and S Kundu, WELDING IN THE WORLD, 64, 2129-2143 (2020). (DOI: 10.1007/s40194-020-00989-x) (abstract)
Computing the Heat Conductivity of Fluids from Density Fluctuations, BQ Cheng and D Frenkel, PHYSICAL REVIEW LETTERS, 125, 130602 (2020). (DOI: 10.1103/PhysRevLett.125.130602) (abstract)
NiAl thin film growth on Ni(001) substrate using molecular dynamics simulations, H El Azrak and A Hassani and K Sbiaai and A Hasnaoui, EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS, 91, 30301 (2020). (DOI: 10.1051/epjap/2020200186) (abstract)
Kinetic concepts and local failure in the interfacial shear strength of epoxy-graphene nanocomposites, SV Kallivokas and AP Sgouros and DN Theodorou, PHYSICAL REVIEW E, 102, 030501 (2020). (DOI: 10.1103/PhysRevE.102.030501) (abstract)
Coupling effects in electromechanical ion transport in graphene nanochannels, YK Jin and TN Ng and R Tao and S Luo and Y Su and ZG Li, PHYSICAL REVIEW E, 102, 033112 (2020). (DOI: 10.1103/PhysRevE.102.033112) (abstract)
Chain Conformation of Hyperbranched Polymers with Uniform Branching Subchains in Dilute Solution near the theta Point, M Zhu and JX Yang and LY Li and XZ Duan and LW Li, MACROMOLECULES, 53, 7980-7987 (2020). (DOI: 10.1021/acs.macromol.0c01407) (abstract)
Molecular View of Cavitation in Model-Solvated Polymer Networks, ZY Ye and RA Riggleman, MACROMOLECULES, 53, 7825-7834 (2020). (DOI: 10.1021/acs.macromol.0c00994) (abstract)
Structural Electrolytes Based on Epoxy Resins and Ionic Liquids: A Molecular-Level Investigation, B Demir and KY Chan and DJ Searles, MACROMOLECULES, 53, 7635-7649 (2020). (DOI: 10.1021/acs.macromol.0c00824) (abstract)
A Database of Porous Rigid Amorphous Materials, R Thyagarajan and DS Sholl, CHEMISTRY OF MATERIALS, 32, 8020-8033 (2020). (DOI: 10.1021/acs.chemmater.0c03057) (abstract)
Investigation of Indenter-Size-Dependent Nanoplasticity of Silicon by Molecular Dynamics Simulation, JP Sun and BQ Xu and XR Zhuo and J Han and ZQ Yang and JH Jiang and AB Ma and GS Wu and PK Chu, ACS APPLIED ELECTRONIC MATERIALS, 2, 3039-3047 (2020). (DOI: 10.1021/acsaelm.0c00659) (abstract)
Hierarchical Short- and Medium-Range Order Structures in Amorphous GexSe1-x for Selectors Applications, F Tavanti and B Dianat and A Catellani and A Calzolari, ACS APPLIED ELECTRONIC MATERIALS, 2, 2961-2969 (2020). (DOI: 10.1021/acsaelm.0c00581) (abstract)
The Role of Dimer Formation in the Nucleation of Superlattice Transformations and Its Impact on Disorder, IY Chen and JC daSilva and DM Balazs and MA Smeaton and LF Kourkoutis and T Hanrath and P Clancy, ACS NANO, 14, 11431-11441 (2020). (DOI: 10.1021/acsnano.0c03800) (abstract)
Tuning the selective permeability of polydisperse polymer networks, WK Kim and R Chudoba and S Milster and R Roa and M Kanduc and J Dzubiella, SOFT MATTER, 16, 8144-8154 (2020). (DOI: 10.1039/d0sm01083a) (abstract)
Modeling Intrinsic Wrinkles in Graphene and Their Effects on the Mechanical Properties, WQ Zhu and Y Liu and XD Wei, JOM, 72, 3987-3992 (2020). (DOI: 10.1007/s11837-020-04371-6) (abstract)
Thermal cycling effects on the structure and physical properties of granular materials, JB Coulibaly and MN Shah and ARF Loria, GRANULAR MATTER, 22, 80 (2020). (DOI: 10.1007/s10035-020-01054-6) (abstract)
Sodium diffusion in ionic liquid-based electrolytes for Na-ion batteries: the effect of polarizable force fields, A Massaro and J Avila and K Goloviznina and I Rivalta and C Gerbaldi and M Pavone and MFC Gomes and AAH Padua, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 20114-20122 (2020). (DOI: 10.1039/d0cp02760j) (abstract)
On the elaboration of the next generation of thermodynamic models of solid solutions, JP Harvey and AE Gheribi and A Rincent and J Jofre and P Lafaye, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 19999-20013 (2020). (DOI: 10.1039/d0cp02642e) (abstract)
Designing high thermal conductivity of cross-linked epoxy resin via molecular dynamics simulations, R Huo and ZY Zhang and N Athir and YH Fan and J Liu and L Shi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 19735-19745 (2020). (DOI: 10.1039/d0cp02819c) (abstract)
Beyond conventional nonlinear fracture mechanics in graphene nanoribbons, T Shimada and K Huang and LV Lich and N Ozaki and B Jang and T Kitamura, NANOSCALE, 12, 18363-18370 (2020). (DOI: 10.1039/d0nr03836a) (abstract)
Structural properties and thermal stability of multi-walled black phosphorene nanotubes and their operation as temperature driven nanorotors, G Cuba-Supanta and HN Fernandez-Escamilla and J Guerrero- Sanchez and J Rojas-Tapia and N Takeuchi, NANOSCALE, 12, 18313-18321 (2020). (DOI: 10.1039/d0nr03815f) (abstract)
From deformation localization to melting and chemical segregation in metallic glass nanoparticles under high strain rate, Q Zhang and QK Li and M Li, JOURNAL OF APPLIED PHYSICS, 128, 115105 (2020). (DOI: 10.1063/5.0012172) (abstract)
Free energy barriers from biased molecular dynamics simulations, KM Bal and S Fukuhara and Y Shibuta and EC Neyts, JOURNAL OF CHEMICAL PHYSICS, 153, 114118 (2020). (DOI: 10.1063/5.0020240) (abstract)
Structure and phase behavior of high-density ice from molecular- dynamics simulations with the ReaxFF potential, Y Adachi and K Koga, JOURNAL OF CHEMICAL PHYSICS, 153, 114501 (2020). (DOI: 10.1063/5.0016565) (abstract)
Effects of interactions on magnetization relaxation dynamics in ferrofluids, AO Ivanov and PJ Camp, PHYSICAL REVIEW E, 102, 032610 (2020). (DOI: 10.1103/PhysRevE.102.032610) (abstract)
The coalescence behavior of water and ethanol droplets: A molecular dynamic study, Y Que and S Tian and MX Li and XY Dai, MODERN PHYSICS LETTERS B, 34, 2050280 (2020). (DOI: 10.1142/S0217984920502802) (abstract)
On the real-time atomistic deformation of nano twinned CrCoFeNi high entropy alloy, SH Yan and QH Qin and Z Zhong, NANOTECHNOLOGY, 31, 385705 (2020). (DOI: 10.1088/1361-6528/ab99ef) (abstract)
Role of grain boundaries and substrate in plastic deformation of core- shell nanostructures, RR Santhapuram and DE Spearot and AK Nair, JOURNAL OF MATERIALS SCIENCE, 55, 16990-16999 (2020). (DOI: 10.1007/s10853-020-05234-w) (abstract)
Topological pruning enables ultra-low Rayleigh scattering in pressure- quenched silica glass, YJ Yang and O Homma and S Urata and M Ono and JC Mauro, NPJ COMPUTATIONAL MATERIALS, 6, 139 (2020). (DOI: 10.1038/s41524-020-00408-1) (abstract)
Investigations into the role of water concentration on mechanical behavior and nanomechanics ofBombyx morisilk fibroin using molecular dynamics simulations, M Patel and DK Dubey and SP Singh, JOURNAL OF MATERIALS SCIENCE, 55, 17019-17045 (2020). (DOI: 10.1007/s10853-020-05249-3) (abstract)
Large-Scale Topological Changes Restrain Malignant Progression in Colorectal Cancer, SE Johnstone and A Reyes and YF Qi and C Adriaens and E Hegazi and K Pelka and JH Chen and LLS Zou and Y Drier and V Hecht and N Shoresh and MK Selig and CA Lareau and S Iyer and SC Nguyen and EF Joyce and N Hacohen and RA Irizarry and B Zhang and MJ Aryee and BE Bernstein, CELL, 182, 1474-+ (2020). (DOI: 10.1016/j.cell.2020.07.030) (abstract)
Temperature Dependence of the Water Infrared Spectrum: Driving Forces, Isosbestic Points, and Predictions, ZA Piskulich and WH Thompson, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 7762-7768 (2020). (DOI: 10.1021/acs.jpclett.0c02301) (abstract)
Dynamical Accuracy of Water Models on Supercooling, TO Farmer and AJ Markvardsen and TH Rod and HN Bordallo and J Swenson, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 7469-7475 (2020). (DOI: 10.1021/acs.jpclett.0c02158) (abstract)
Molecular Dynamics Simulations of Aqueous Nonionic Surfactants on a Carbonate Surface, S Das and F Khabaz and Q Nguyen and RT Bonnecaze, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 8158-8166 (2020). (DOI: 10.1021/acs.jpcb.0c03997) (abstract)
Thermodynamics, Dynamics, and Rheology of Fuel Surrogates: Application of the Time-Temperature Superposition Principle in Molecular Dynamics Simulations, A Perego and F Khabaz, ENERGY & FUELS, 34, 10631-10640 (2020). (DOI: 10.1021/acs.energyfuels.0c01183) (abstract)
Pressure-Dependent Ion Rejection in Nanopores, X Zhang and MJ Wei and F Xu and Y Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 20498-20505 (2020). (DOI: 10.1021/acs.jpcc.0c03641) (abstract)
Quantitatively Predicting Impact of Structural Flexibility on Molecular Diffusion in Small Pore Metal-Organic Frameworks-A Molecular Dynamics Study of Hypothetical ZIF-8 Polymorphs, C Han and YH Yang and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 20203-20212 (2020). (DOI: 10.1021/acs.jpcc.0c05942) (abstract)
Spreading Dynamics of Water Droplets on a Completely Wetting Surface, S Bekele and OG Evans and M Tsige, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 20109-20115 (2020). (DOI: 10.1021/acs.jpcc.0c05167) (abstract)
Archimedean Tessellation Found by the Variation of Building Blocks' and Linkers' Geometry: In Silico Investigations, L Baran and W Rzysko and S Szajnar, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 20101-20108 (2020). (DOI: 10.1021/acs.jpcc.0c05137) (abstract)
SARS-CoV-2 Virion Stabilization by Zn Binding, S Morante and G La Penna and G Rossi and F Stellato, FRONTIERS IN MOLECULAR BIOSCIENCES, 7, 222 (2020). (DOI: 10.3389/fmolb.2020.00222) (abstract)
Universal relationship of boson peak with Debye level and Debye-Waller factor in disordered materials, HP Zhang and BB Fan and JQ Wu and WH Wang and MZ Li, PHYSICAL REVIEW MATERIALS, 4, 095603 (2020). (DOI: 10.1103/PhysRevMaterials.4.095603) (abstract)
The effects of interface layer in LZ/YSZ coupled system during thermal transportation at elevated temperatures: A molecular dynamics simulation study, XZ Wang and S Pilla and JW Che and QY Chen and JJ Linghu, CHEMICAL PHYSICS LETTERS, 755, 137788 (2020). (DOI: 10.1016/j.cplett.2020.137788) (abstract)
The phase transition of rapidly super-cooled Tungsten under 100 GPa, XZ Deng and L Lang and YF Mo and ZA Tian and WY Hu, CHEMICAL PHYSICS LETTERS, 755, 137789 (2020). (DOI: 10.1016/j.cplett.2020.137789) (abstract)
Effect of transverse dissipative particle dynamics on dynamic properties of nanometer-thick liquid films on solid surfaces, T Kobayashi and HD Zhang and K Fukuzawa and S Itoh, MOLECULAR SIMULATION, 46, 1281-1290 (2020). (DOI: 10.1080/08927022.2020.1820004) (abstract)
Antiphase Boundaries Constitute Fast Cation Diffusion Paths in SrTiO(3)Memristive Devices, T Heisig and J Kler and HC Du and C Baeumer and F Hensling and M Glss and M Moors and A Locatelli and TO Mentes and F Genuzio and J Mayer and RA De Souza and R Dittmann, ADVANCED FUNCTIONAL MATERIALS, 30, 2004118 (2020). (DOI: 10.1002/adfm.202004118) (abstract)
Granular packings with sliding, rolling, and twisting friction, AP Santos and DS Bolintineanu and GS Grest and JB Lechman and SJ Plimpton and I Srivastava and LE Silbert, PHYSICAL REVIEW E, 102, 032903 (2020). (DOI: 10.1103/PhysRevE.102.032903) (abstract)
Dispersion of acoustic excitations in tetrahedral liquids, YD Fomin, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 395101 (2020). (DOI: 10.1088/1361-648X/ab962e) (abstract)
Interfacial interactions between Bakken crude oil and injected gases at reservoir temperature: A molecular dynamics simulation study, CC Li and H Pu and X Zhong and YH Li and JX Zhao, FUEL, 276, 118058 (2020). (DOI: 10.1016/j.fuel.2020.118058) (abstract)
Crease -induced targeted cutting and folding of graphene origami, N Wei and Y Chen and YY Zhang and JC Zheng and JH Zhao and YW Mai, CARBON, 165, 259-266 (2020). (DOI: 10.1016/j.carbon.2020.04.058) (abstract)
Low interfacial thermal resistance between crossed ultra -thin carbon nanothreads, HF Zhan and G Zhang and XY Zhuang and R Timon and YT Gu, CARBON, 165, 216-224 (2020). (DOI: 10.1016/j.carbon.2020.04.065) (abstract)
High-throughput investigations of configurational-transformation- dominated serrations in CuZr/Cu nanolaminates, WY Wang and B Gan and DY Lin and J Wang and YG Wang and B Tang and HC Kou and SL Shang and Y Wang and XY Gao and HF Song and XD Hui and LJ Kecskes and ZH Xia and KA Dahmen and PK Liaw and JS Li and ZK Liu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 53, 192-199 (2020). (DOI: 10.1016/j.jmst.2020.04.024) (abstract)
On the formation of shear bands in a metallic glass under tailored complex stress fields, SH Chen and T Li and WJ Chang and HD Yang and JC Zhang and HH Tang and SD Feng and FF Wu and YC Wu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 53, 112-117 (2020). (DOI: 10.1016/j.jmst.2020.02.082) (abstract)
Effect of symmetrical tilt grain boundary on the compatibility between copper and liquid lithium: Atomistic simulations, C Xu and J Wei and BW Huang and XC Meng and SF Xiao and HQ Deng and WY Hu, JOURNAL OF ALLOYS AND COMPOUNDS, 835, 155212 (2020). (DOI: 10.1016/j.jallcom.2020.155212) (abstract)
Assessing the EDIP potential for atomic simulation of carbon diffusion, segregation and solubility in silicon melt, JP Luo and CY Zhou and YJ Cheng and LJ Liu, JOURNAL OF CRYSTAL GROWTH, 546, 125785 (2020). (DOI: 10.1016/j.jcrysgro.2020.125785) (abstract)
Balancing strength and ductility of cylindrical-shaped Cu64Zr36 nanoglass via embedded Cu nanocrystals, B Cai and D Wang and N Gao and JH Li and WS Lai and JB Liu and BX Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 544, 120211 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120211) (abstract)
Shock wave induced exfoliation of molybdenum disulfide (MOS2) various solvents: All-atom molecular dynamics simulation, S Kumar and T Mishra, JOURNAL OF MOLECULAR LIQUIDS, 314, 113671 (2020). (DOI: 10.1016/j.molliq.2020.113671) (abstract)
Molecular dynamics simulations of the liquid film evaporation heat transfer on different wettability hybrid surfaces at the nanoscale, Q Cao and W Shao and XH Ren and XT Ma and K Shao and Z Cui and Y Liu, JOURNAL OF MOLECULAR LIQUIDS, 314, 113610 (2020). (DOI: 10.1016/j.molliq.2020.113610) (abstract)
Superconducting Cu/Nb nanolaminate by coded accumulative roll bonding and its helium damage characteristics, R Gao and MM Jin and F Han and BM Wang and XP Wang and QF Fang and YH Dong and C Sun and L Shao and MD Li and J Li, ACTA MATERIALIA, 197, 212-223 (2020). (DOI: 10.1016/j.actamat.2020.07.031) (abstract)
Atomistic deformation behavior of single and twin crystalline Cu nanopillars with preexisting dislocations, WS Ko and A Stukowski and R Hadian and A Nematollahi and JB Jeon and WS Choi and G Dehm and J Neugebauer and C Kirchlechner and B Grabowski, ACTA MATERIALIA, 197, 54-68 (2020). (DOI: 10.1016/j.actamat.2020.07.029) (abstract)
Manipulation of mechanical properties of monolayer molybdenum disulfide: Kirigami and hetero-structure based approach, S Kumar and T Mishra and A Mahata, MATERIALS CHEMISTRY AND PHYSICS, 252, 123280 (2020). (DOI: 10.1016/j.matchemphys.2020.123280) (abstract)
Electrical conductivity of poly(vinyl alcohol)/carbon nanotube multilayer thin films: Influence of sodium polystyrene sulfonate mediated carbon nanotube dispersion, P Rama and S Kummara and R Bandyopadhyaya and AS Panwar and AR Bhattacharyya, POLYMER ENGINEERING AND SCIENCE, 60, 2864-2875 (2020). (DOI: 10.1002/pen.25518) (abstract)
Thermal Decomposition Mechanism of 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane Accelerated by Nano-Aluminum Hydride (AlH3): ReaxFF-Lg Molecular Dynamics Simulation, Y Zhao and Z Mei and FQ Zhao and SY Xu and XH Ju, ACS OMEGA, 5, 23193-23200 (2020). (DOI: 10.1021/acsomega.0c02968) (abstract)
Exo-selective, Reductive Heck Derived Polynorbornenes with Enhanced Molecular Weights, Yields, and Hydrocarbon Gas Transport Properties, BJ Sundell and JA Lawrence and DJ Harrigan and SB Lin and TP Headrick and JT O'Brien and WF Penniman and N Sandler, ACS MACRO LETTERS, 9, 1363-1368 (2020). (DOI: 10.1021/acsmacrolett.0c00555) (abstract)
Molecular Dynamics Simulation and Theoretical Model of Elasticity in Slide-Ring Gels, Y Yasuda and T Masumoto and K Mayumi and M Toda and H Yokoyama and H Morita and K Ito, ACS MACRO LETTERS, 9, 1280-1285 (2020). (DOI: 10.1021/acsmacrolett.0c00194) (abstract)
Molecular transportation phenomena of simple liquids through a nanoporous graphene membrane, MR Hasan and B Kim, PHYSICAL REVIEW E, 102, 033110 (2020). (DOI: 10.1103/PhysRevE.102.033110) (abstract)
Effects of temperature and intrinsic structural defects on mechanical properties and thermal conductivities of InSe monolayers, VT Pham and TH Fang, SCIENTIFIC REPORTS, 10, 15082 (2020). (DOI: 10.1038/s41598-020-72162-9) (abstract)
Molecular dynamics simulation on the deformation mechanism of monocrystalline and nano-twinned TiN under nanoindentation, P Liu and JP Xie and AQ Wang and DQ Ma and ZP Mao, MATERIALS CHEMISTRY AND PHYSICS, 252, 123263 (2020). (DOI: 10.1016/j.matchemphys.2020.123263) (abstract)
Molecular mechanisms of thermal instability in hybrid perovskite light absorbers for photovoltaic solar cells, MC Wang and V Vasudevan and SC Lin and J Jasieniak and SP Russo and N Birbilis and NV Medhekar, JOURNAL OF MATERIALS CHEMISTRY A, 8, 17765-17779 (2020). (DOI: 10.1039/d0ta05356b) (abstract)
Efficient Kr/Xe separation from triangular g-C(3)N(4)nanopores, a simulation study, MT Vahdat and D Campi and N Colonna and LF Villalobos and N Marzari and KV Agrawal, JOURNAL OF MATERIALS CHEMISTRY A, 8, 17747-17755 (2020). (DOI: 10.1039/d0ta03071f) (abstract)
Unravelling the structural complexity and photophysical properties of adamantyl-based layered hybrid perovskites, F Jahanbakhshi and M Mladenovic and E Kneschaurek and L Merten and MC Gelvez-Rueda and P Ahlawat and Y Li and A Ducinskas and A Hinderhofer and MI Dar and W Tress and B Carlsen and A Ummadisingu and SM Zakeeruddin and A Hagfeldt and F Schreiber and FC Grozema and U Rothlisberger and JV Milic and M Graetzel, JOURNAL OF MATERIALS CHEMISTRY A, 8, 17732-17740 (2020). (DOI: 10.1039/d0ta05022a) (abstract)
Atomic structure causing an obvious difference in thermal conductance at the Pd-H2O interface: a molecular dynamics simulation, SC Li and Y Chen and JH Zhao and CL Wang and N Wei, NANOSCALE, 12, 17870-17879 (2020). (DOI: 10.1039/d0nr04594b) (abstract)
Remarkably high thermal-driven MoS(2)grain boundary migration mobility and its implications on defect healing, XJ Liu and ZG Yu and G Zhang and YW Zhang, NANOSCALE, 12, 17746-17753 (2020). (DOI: 10.1039/d0nr03871g) (abstract)
On-the-fly determination of active region centers in adaptive- partitioning QM/MM, ZH Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 19307-19317 (2020). (DOI: 10.1039/d0cp03034a) (abstract)
Homogeneous nucleation of carbon dioxide in supersonic nozzles I: experiments and classical theories, KK Dingilian and R Halonen and V Tikkanen and B Reischl and H Vehkamaki and BE Wyslouzil, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 19282-19298 (2020). (DOI: 10.1039/d0cp02279a) (abstract)
Lithium, sodium and magnesium ion conduction in solid state mixed polymer electrolytes, AB Puthirath and T Tsafack and S Patra and P Thakur and N Chakingal and SK Saju and A Baburaj and K Kato and G Babu and TN Narayanan and PM Ajayan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 19108-19119 (2020). (DOI: 10.1039/d0cp02609c) (abstract)
Thermal transport and spin-dependent Seebeck effect in parallel step- like zigzag graphene nanoribbon junctions, XY Tan and LL Liu and GF Du and HH Fu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 19100-19107 (2020). (DOI: 10.1039/d0cp02732d) (abstract)
Universal Effect of Excitation Dispersion on the Heat Capacity and Gapped States in Fluids, NP Kryuchkov and LA Mistryukova and AV Sapelkin and VV Brazhkin and SO Yurchenko, PHYSICAL REVIEW LETTERS, 125, 125501 (2020). (DOI: 10.1103/PhysRevLett.125.125501) (abstract)
Phase transitions on non-uniformly curved surfaces: coupling between phase and location, JO Law and JM Dean and MA Miller and H Kusumaatmaja, SOFT MATTER, 16, 8069-8077 (2020). (DOI: 10.1039/d0sm00652a) (abstract)
Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation, S Menon and GD Leines and R Drautz and J Rogal, JOURNAL OF CHEMICAL PHYSICS, 153, 104508 (2020). (DOI: 10.1063/5.0017575) (abstract)
Effects of grain boundary structures on primary radiation damage and radiation-induced segregation in austenitic stainless steel, J Gao and FD Chen and XB Tang and GJ Ge and JW Lin and SK Shen, JOURNAL OF APPLIED PHYSICS, 128, 105304 (2020). (DOI: 10.1063/5.0016404) (abstract)
Shear localization in molecular crystal cyclotetramethylene- tetranitramine (beta-HMX): Constitutive behavior of the shear band, M Khan and CR Picu, JOURNAL OF APPLIED PHYSICS, 128, 105902 (2020). (DOI: 10.1063/5.0020561) (abstract)
Heteroatom-Rich Porous Carbons Derived from Nontoxic Green Organic Crystals for High-Performance Symmetric and Asymmetric Supercapacitors with Aqueous/Gel Electrolyte, MM Wang and KH Han and JH Qi and JX Li and ZC Teng and JG Zhang, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 8, 13634-13647 (2020). (DOI: 10.1021/acssuschemeng.0c03267) (abstract)
Influence of substrate on ultrafast water transport property of multilayer graphene coatings, TC Kueh and H Yu and A Soh and HA Wu and YM Hung, NANOTECHNOLOGY, 31, 375704 (2020). (DOI: 10.1088/1361-6528/ab9864) (abstract)
Signature of local stress states in the deformation behavior of metallic glasses, XL Bian and D Sopu and G Wang and BA Sun and J Bednarcik and C Gammer and QJ Zhai and J Eckert, NPG ASIA MATERIALS, 12, 59 (2020). (DOI: 10.1038/s41427-020-00241-4) (abstract)
Stacking fault formation created by plastic deformation at low temperature and small scales in silicon, L Pizzagalli and J Godet and S Brochard and HJ Gotsis and T Albaret, PHYSICAL REVIEW MATERIALS, 4, 093603 (2020). (DOI: 10.1103/PhysRevMaterials.4.093603) (abstract)
Emergent Elasticity in Amorphous Solids, JN Nampoothiri and YQ Wang and K Ramola and J Zhang and S Bhattacharjee and B Chakraborty, PHYSICAL REVIEW LETTERS, 125, 118002 (2020). (DOI: 10.1103/PhysRevLett.125.118002) (abstract)
The Intrinsic Structural Resistance of a Grain Boundary to Transverse Ionic Conduction, AR Genreith-Schriever and JP Parras and HJ Heelweg and RA De Souza, CHEMELECTROCHEM, 7, 4718-4723 (2020). (DOI: 10.1002/celc.202000773) (abstract)
The effects of stacking mode and thickness on the frictional behaviour of multilayer silicene, C Qian and JG Wang, RSC ADVANCES, 10, 33129-33136 (2020). (DOI: 10.1039/d0ra05282e) (abstract)
Efficient recursive Adams-Bashforth methods in molecular dynamics simulations of N-body systems interacting through pairwise potentials, J Marti and B Diaz, MOLECULAR SIMULATION, 46, 1248-1254 (2020). (DOI: 10.1080/08927022.2020.1815730) (abstract)
Design, Synthesis, and Characterization of Metal-Organic Frameworks for Enhanced Sorption of Chemical Warfare Agent Simulants (vol 123, pg 19748, 2019), JP Ruffley and I Goodenough and TY Luo and M Richard and E Borguet and NL Rosi and JK Johnson, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 19873-19873 (2020). (DOI: 10.1021/acs.jpcc.0c07650) (abstract)
On Self-Limiting Rotation and Diffusion Mechanisms during Sintering of Silver Nanowires, MN Jahangir and H Devaraj and R Malhotra, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 19849-19857 (2020). (DOI: 10.1021/acs.jpcc.0c05716) (abstract)
Crystal Nucleation Kinetics in Supercooled Germanium: MD Simulations versus Experimental Data, AO Tipeev and ED Zanotto and JP Rino, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 7979-7988 (2020). (DOI: 10.1021/acs.jpcb.0c05480) (abstract)
Ionic Liquids as Extractants for Nanoplastics, R Elfgen and S Gehrke and O Holloczki, CHEMSUSCHEM, 13, 5449-5459 (2020). (DOI: 10.1002/cssc.202001749) (abstract)
Interfacial Layering in the Electric Double Layer of Ionic Liquids, JP de Souza and ZAH Goodwin and M McEldrew and AA Kornyshev and MZ Bazant, PHYSICAL REVIEW LETTERS, 125, 116001 (2020). (DOI: 10.1103/PhysRevLett.125.116001) (abstract)
Atomistic Simulation of Nano-Rolling Process for Nanocrystalline Tungsten, KV Reddy and S Pal, JOM, 72, 3977-3986 (2020). (DOI: 10.1007/s11837-020-04337-8) (abstract)
An Implicit-Solvent Model for the Interfacial Configuration of Colloidal Nanoparticles and Application to the Self-Assembly of Truncated Cubes, U Gupta and FA Escobedo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 5866-5875 (2020). (DOI: 10.1021/acs.jctc.0c00283) (abstract)
An Iterative Fragment Scheme for the ACKS2 Electronic Polarization Model: Application to Molecular Dimers and Chains, P Gutlein and J Blumberger and H Oberhofer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 5723-5735 (2020). (DOI: 10.1021/acs.jctc.0c00151) (abstract)
Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube, KH Shi and YF Shen and EE Santiso and KE Gubbins, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 5548-5561 (2020). (DOI: 10.1021/acs.jctc.0c00607) (abstract)
Local self-motion of water through the Van Hove function, Y Shinohara and W Dmowski and T Iwashita and D Ishikawa and AQR Baron and T Egami, PHYSICAL REVIEW E, 102, 032604 (2020). (DOI: 10.1103/PhysRevE.102.032604) (abstract)
End-Adsorbing Chains in Polymer Brushes: Pathway to Highly Metastable Switchable Surfaces, M Koch and D Romeis and JU Sommer, MACROMOLECULES, 53, 7356-7368 (2020). (DOI: 10.1021/acs.macromol.0c01094) (abstract)
In situ Synthesizing Carbon-Based Film by Tribo-Induced Catalytic Degradation of Poly-alpha-Olefin Oil for Reducing Friction and Wear, X Xu and ZB Xu and JF Sun and GB Tang and FH Su, LANGMUIR, 36, 10555-10564 (2020). (DOI: 10.1021/acs.langmuir.0c01896) (abstract)
Enhanced carbon dioxide conversion at ambient conditions via a pore enrichment effect, W Zhou and QW Deng and GQ Ren and L Sun and L Yang and YM Li and D Zhai and YH Zhou and WQ Deng, NATURE COMMUNICATIONS, 11, 4481 (2020). (DOI: 10.1038/s41467-020-18154-9) (abstract)
All-atom molecular dynamics simulations of weak polyionic brushes: influence of charge density on the properties of polyelectrolyte chains, brush-supported counterions, and water molecules, HS Sachar and TH Pial and BS Chava and S Das, SOFT MATTER, 16, 7808-7822 (2020). (DOI: 10.1039/d0sm01000f) (abstract)
Single-molecule confinement with uniform electrodynamic nanofluidics, S Ghosh and N Karedla and I Gregor, LAB ON A CHIP, 20, 3249-3257 (2020). (DOI: 10.1039/d0lc00398k) (abstract)
Evolution of high-frequency Raman modes and their doping dependence in twisted bilayer MoS2, R Debnath and I Maity and R Biswas and V Raghunathan and M Jain and A Ghosh, NANOSCALE, 12, 17272-17280 (2020). (DOI: 10.1039/c9nr09897f) (abstract)
Development of interatomic potential for Al-Tb alloys using a deep neural network learning method, L Tang and ZJ Yang and TQ Wen and KM Ho and MJ Kramer and CZ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 18467-18479 (2020). (DOI: 10.1039/d0cp01689f) (abstract)
Machine Learning-Based Detection of Graphene Defects with Atomic Precision, BW Zheng and GX Gu, NANO-MICRO LETTERS, 12, 181 (2020). (DOI: 10.1007/s40820-020-00519-w) (abstract)
A theoretical study on three long-range interactions between two nanoparticles under the humid condition, AP Hua and JH Zhu and J Ma and JH Zhao, JOURNAL OF APPLIED PHYSICS, 128, 095107 (2020). (DOI: 10.1063/5.0020044) (abstract)
Seeding method for ice nucleation under shear, A Goswami and IS Dalal and JK Singh, JOURNAL OF CHEMICAL PHYSICS, 153, 094502 (2020). (DOI: 10.1063/5.0021206) (abstract)
Room temperature dynamic indentation response of partially crystallized Zr-Cu metallic glass, KSNS Idury and P Rastogi and RL Narayan and N Singh and KR Ravi and BS Murty and J Bhatt, JOURNAL OF ALLOYS AND COMPOUNDS, 834, 155161 (2020). (DOI: 10.1016/j.jallcom.2020.155161) (abstract)
Understanding the Dehydrogenation Pathways of Ammonium Octahydrotriborate (NH4B3H8) by Molecular Dynamics Simulations with the Reactive Force Field (ReaxFF), P Gao and J Zhang, ADVANCED THEORY AND SIMULATIONS, 3, 2000139 (2020). (DOI: 10.1002/adts.202000139) (abstract)
An ESCRT-III Polymerization Sequence Drives Membrane Deformation and Fission, AK Pfitzner and V Mercier and XY Jiang and JM von Filseck and B Baum and A Saric and A Roux, CELL, 182, 1140-+ (2020). (DOI: 10.1016/j.cell.2020.07.021) (abstract)
Combined Small-Angle Neutron Scattering, Diffusion NMR, and Molecular Dynamics Study of a Eutectogel: Illuminating the Dynamical Behavior of Glyceline Confined in Bacterial Cellulose Gels, CJ Smith and DV Wagle and N Bhawawet and S Gehrke and O Holloczki and SV Pingali and H O'Neill and GA Baker, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 7647-7658 (2020). (DOI: 10.1021/acs.jpcb.0c04916) (abstract)
Using Molecular Simulation to Compute Transport Coefficients of Molecular Gases, XP Wang and S Ramirez-Hinestrosa and D Frenkel, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 7636-7646 (2020). (DOI: 10.1021/acs.jpcb.0c04462) (abstract)
Molecular Features of Reline and Homologous Deep Eutectic Solvents Contributing to Nonideal Mixing Behavior, O Shayestehpour and S Zahn, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 7586-7597 (2020). (DOI: 10.1021/acs.jpcb.0c03091) (abstract)
An Atomistic Study of the Stress Corrosion Cracking in Graphene, MSR Elapolu and A Tabarraei, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 7060-7070 (2020). (DOI: 10.1021/acs.jpca.0c04758) (abstract)
Supertough Lignin Hydrogels with Multienergy Dissipative Structures and Ultrahigh Antioxidative Activities, XY You and XL Wang and HJ Zhang and KP Cui and AK Zhang and LP Wang and C Yadav and XP Li, ACS APPLIED MATERIALS & INTERFACES, 12, 39892-39901 (2020). (DOI: 10.1021/acsami.0c10657) (abstract)
A Revisited Mechanism of the Graphite-to-Diamond Transition at High Temperature, SC Zhu and XZ Yan and J Liu and AR Oganov and Q Zhu, MATTER, 3, 864-878 (2020). (DOI: 10.1016/j.matt.2020.05.013) (abstract)
Optimal number of faces for fast self-folding kirigami, HPM Melo and CS Dias and NAM Araujo, COMMUNICATIONS PHYSICS, 3, 154 (2020). (DOI: 10.1038/s42005-020-00423-0) (abstract)
Effect of Electric Potential and Chain Length on Tribological Performances of Ionic Liquids as Additives for Aqueous Systems and Molecular Dynamics Simulations, R Dong and LY Bao and QL Yu and Y Wu and ZF Ma and JY Zhang and MR Cai and F Zhou and WM Liu, ACS APPLIED MATERIALS & INTERFACES, 12, 39910-39919 (2020). (DOI: 10.1021/acsami.0c11016) (abstract)
Giant Effect of Negative Compressibility in a Water-Porous Metal-CO2 System for Sensing Applications, A Anagnostopoulos and S Knauer and YL Ding and Y Grosu, ACS APPLIED MATERIALS & INTERFACES, 12, 39756-39763 (2020). (DOI: 10.1021/acsami.0c08752) (abstract)
Energy exchange in M-crowdion clusters in 2D Morse lattice, IA Shepelev and DV Bachurin and EA Korznikova and SV Dmitriev, EUROPEAN PHYSICAL JOURNAL B, 93, 167 (2020). (DOI: 10.1140/epjb/e2020-10160-0) (abstract)
Study of liquid-liquid two-phase flow in hydrophilic nanochannels by molecular simulations and theoretical modeling, SY Zhan and YL Su and ZH Jin and MS Zhang and WD Wang and YM Hao and L Li, CHEMICAL ENGINEERING JOURNAL, 395, 125053 (2020). (DOI: 10.1016/j.cej.2020.125053) (abstract)
Vacancy effect of antimony on shear deformation mechanisms of CoSb3 thermoelectric material, XL Zhang and GD Li and B Duan and G Chen and XQ Yang and PC Zhai, COMPUTATIONAL MATERIALS SCIENCE, 182, 109761 (2020). (DOI: 10.1016/j.commatsci.2020.109761) (abstract)
Efficient calculation of the ECO driving force for atomistic simulations of grain boundary motion, AA Schratt and V Mohles, COMPUTATIONAL MATERIALS SCIENCE, 182, 109774 (2020). (DOI: 10.1016/j.commatsci.2020.109774) (abstract)
Molecular dynamics study of the thermodynamic and kinetic properties of the solid-liquid interface in FeMn, S Raman and JJ Hoyt and P Saidi and M Asta, COMPUTATIONAL MATERIALS SCIENCE, 182, 109773 (2020). (DOI: 10.1016/j.commatsci.2020.109773) (abstract)
Three-dimensional carbon nanotube networks from beta zeolite templates: Thermal stability and mechanical properties, EF Oliveira and LD Machado and RH Baughman and DS Galvao, COMPUTATIONAL MATERIALS SCIENCE, 182, 109781 (2020). (DOI: 10.1016/j.commatsci.2020.109781) (abstract)
An interatomic potential for accurately describing the atomic-scale deformation behaviors of Ti2AlC crystal, P Liu and JP Xie and AQ Wang and DQ Ma and ZP Mao, COMPUTATIONAL MATERIALS SCIENCE, 182, 109757 (2020). (DOI: 10.1016/j.commatsci.2020.109757) (abstract)
Application of Monte Carlo techniques to grain boundary structure optimization in silicon and silicon-carbide, M Guziewski and AD Banadaki and S Patala and SP Coleman, COMPUTATIONAL MATERIALS SCIENCE, 182, 109771 (2020). (DOI: 10.1016/j.commatsci.2020.109771) (abstract)
Nucleation dynamics in Al solidification with Al-Ti refiners by molecular dynamics simulation, T Fujinaga and Y Watanabe and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 182, 109763 (2020). (DOI: 10.1016/j.commatsci.2020.109763) (abstract)
Hansen solubility parameters obtained via molecular dynamics simulations as a route to predict siloxane surfactant adsorption, DP Faasen and A Jarray and HJW Zandvliet and ES Kooij and W Kwiecinski, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 575, 326-336 (2020). (DOI: 10.1016/j.jcis.2020.04.070) (abstract)
Molecular dynamics simulations of single -layer and rotated double -layer graphene sheets under a high velocity impact by fullerene, Y Qiu and Y Zhang and AS Ademiloye and ZT Wu, COMPUTATIONAL MATERIALS SCIENCE, 182, 109798 (2020). (DOI: 10.1016/j.commatsci.2020.109798) (abstract)
An inspired nanoscale system to evaluate interfacial behavior of layered structures, PJ Chen and Y Li and J Peng and F Gao and ZJ Li, COMPUTATIONAL MATERIALS SCIENCE, 182, 109793 (2020). (DOI: 10.1016/j.commatsci.2020.109793) (abstract)
A comprehensive study on the mechanical properties and failure mechanisms of graphyne nanotubes (GNTs) in different phases, B Azizi and S Rezaee and MJ Hadianfard and KH Dehnou, COMPUTATIONAL MATERIALS SCIENCE, 182, 109794 (2020). (DOI: 10.1016/j.commatsci.2020.109794) (abstract)
Inverse Hall-Petch relationship of high-entropy alloy by atomistic simulation, L Zhang and Y Shibuta, MATERIALS LETTERS, 274, 128024 (2020). (DOI: 10.1016/j.matlet.2020.128024) (abstract)
Understanding the effect of the base oil on the physical adsorption process of organic additives using molecular using molecular dynamics, M Konishi and H Washizu, TRIBOLOGY INTERNATIONAL, 149, 105568 (2020). (DOI: 10.1016/j.triboint.2019.01.027) (abstract)
The preparation, characterization, electro-chemical performance and transporting mechanism of Na1.25Cr0.25Ti1.75(PO4)(3)/C as anode material for SIBs, QY Wang and YX Luo and FP Gu and M Shui and J Shu, SOLID STATE IONICS, 352, 115368 (2020). (DOI: 10.1016/j.ssi.2020.115368) (abstract)
Mirheo: High-performance mesoscale simulations for microfluidics, D Alexeev and L Amoudruz and S Litvinov and P Koumoutsakos, COMPUTER PHYSICS COMMUNICATIONS, 254, 107298 (2020). (DOI: 10.1016/j.cpc.2020.107298) (abstract)
Water diffusion in carbon nanotubes under directional electric frields: Coupling between mobility and hydrogen bonding, DN de Freitas and BHS Mendonca and MH Kohler and MC Barbosa and MJS Matos and RJC Batista and AB de Oliveira, CHEMICAL PHYSICS, 537, 110849 (2020). (DOI: 10.1016/j.chemphys.2020.110849) (abstract)
Effect of BN seeds on locating and promoting the initial nucleation of graphene on Cu substrate and its mechanism: A theoretical study, XC Sun and XY Luo and Z Su and FP Yu and YL Li and XF Cheng and X Zhao, APPLIED SURFACE SCIENCE, 523, 146469 (2020). (DOI: 10.1016/j.apsusc.2020.146469) (abstract)
Engineered defects to modulate fracture strength of single layer MoS 2: An atomistic study, RASI Subad and TS Akash and P Bose and MM Islam, PHYSICA B-CONDENSED MATTER, 592, 412219 (2020). (DOI: 10.1016/j.physb.2020.412219) (abstract)
Geometric configuration of five-coordinated Al and Si in tectosilicate calcium aluminosilicate glasses and its effect on plastic flow, NT Wiles and S Goyal and SP Baker, JOURNAL OF NON-CRYSTALLINE SOLIDS, 543, 120129 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120129) (abstract)
Identifying flow defects in amorphous alloys using machine learning outlier detection methods, L Tian and Y Fan and L Li and N Mousseau, SCRIPTA MATERIALIA, 186, 185-189 (2020). (DOI: 10.1016/j.scriptamat.2020.05.038) (abstract)
A new crystallization pattern of nested tetrahedral lamellar structure for the face-centered cubic metals with low stacking fault energy, YQ Wu and T Zhou and RG Yu and QM Lai and H Wang and JL You, SCRIPTA MATERIALIA, 186, 74-78 (2020). (DOI: 10.1016/j.scriptamat.2020.04.031) (abstract)
Tuning the Mechanical Properties of Shape Memory Metallic Glass Composites with Brick and Mortar Designs, SY Yuan and XX Song and PS Branicio, SCRIPTA MATERIALIA, 186, 69-73 (2020). (DOI: 10.1016/j.scriptamat.2020.04.032) (abstract)
Multi-scale analysis of the interaction in ultra-long carbon nanotubes and bundles, MX Liu and X Ye and YX Bai and RF Zhang and F Wei and XD Li, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 142, 104032 (2020). (DOI: 10.1016/j.jmps.2020.104032) (abstract)
ReaxFF MD simulations of thermolysis mechanism of 2, 6-diamino-3, 5-dinitropyrazine-1-oxidated, J Jun and QL Jiang and YH Chen and WZ Hao and YB Liu and SH Zhang, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1185, 112891 (2020). (DOI: 10.1016/j.comptc.2020.112891) (abstract)
Characterization of two carbon allotropes, cyclicgraphene and graphenylene, as semi-permeable materials for membranes, RI Babicheva and M Dahanayaka and B Liu and EA Korznikova and SV Dmitriev and MS Wu and K Zhou, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 259, 114569 (2020). (DOI: 10.1016/j.mseb.2020.114569) (abstract)
Accelerated Molecular Statics Based on Atomic Inertia Effect, F Shuang and P Xiao and YL Bai and FJ Ke, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 28, 1019-1037 (2020). (DOI: 10.4208/cicp.OA-2019-0157) (abstract)
Polymer rheology predictions from first principles using the slip-link model, D Becerra and A Cordoba and M Katzarova and M Andreev and DC Venerus and JD Schieber, JOURNAL OF RHEOLOGY, 64, 1035-1043 (2020). (DOI: 10.1122/8.0000040) (abstract)
Vibrational density of states of free and embedded semiconducting GaN nanoparticles, P Desmarchelier and K Termentzidis and A Tanguy, SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 35, 094001 (2020). (DOI: 10.1088/1361-6641/ab957c) (abstract)
Tunable sieving of small gas molecules using horizontal graphene oxide membrane, SE Lee and J Jang and J Kim and JY Woo and S Seo and S Jo and JW Kim and ES Jeon and Y Jung and CS Han, JOURNAL OF MEMBRANE SCIENCE, 610, 118178 (2020). (DOI: 10.1016/j.memsci.2020.118178) (abstract)
Atomistic calculations of the generalized stacking fault energies in two refractory multi-principal element alloys, SZ Xu and E Hwang and WR Jian and YQ Su and IJ Beyerlein, INTERMETALLICS, 124, 106844 (2020). (DOI: 10.1016/j.intermet.2020.106844) (abstract)
Modeling the effect of the addition of alumina on structural characteristics and tensile deformation response of aluminosilicate glasses, T Benitez and JSR Murillo and D de Ligny and N Travitzky and APN de Oliveira and D Hotza, CERAMICS INTERNATIONAL, 46, 21657-21666 (2020). (DOI: 10.1016/j.ceramint.2020.05.273) (abstract)
Material removal and wear mechanism in abrasive polishing of SiO2/SiC using molecular dynamics, VT Nguyen and TH Fang, CERAMICS INTERNATIONAL, 46, 21578-21595 (2020). (DOI: 10.1016/j.ceramint.2020.05.263) (abstract)
Grain-size effect on plastic flow stress of nanolaminated polycrystalline aluminum/graphene composites, XH Zhou and X Liu and JJ Shang and QS Yang, MECHANICS OF MATERIALS, 148, 103530 (2020). (DOI: 10.1016/j.mechmat.2020.103530) (abstract)
Strain hardening and embrittlement of Al crystal with a surface oxidized void, YH Wu and WS Yu and SP Shen, MECHANICS OF MATERIALS, 148, 103531 (2020). (DOI: 10.1016/j.mechmat.2020.103531) (abstract)
Comparative investigation of microjetting from tin surface subjected to laser and plane impact loadings via molecular dynamics simulations, GQ Tang and B Li and XL Deng and L Wang and WJ Zhu and WY Hu and F Gao, MECHANICS OF MATERIALS, 148, 103479 (2020). (DOI: 10.1016/j.mechmat.2020.103479) (abstract)
Strain-rate effect on plasticity and omega-phase transformation in single crystal titanium: A molecular dynamics study, S Rawat and S Chaturvedi, MECHANICS OF MATERIALS, 148, 103529 (2020). (DOI: 10.1016/j.mechmat.2020.103529) (abstract)
Mechanics of folding of nanorings, FW Li and H Li and M Li and Z Kang, MECHANICS OF MATERIALS, 148, 103493 (2020). (DOI: 10.1016/j.mechmat.2020.103493) (abstract)
Deformation mechanisms of the subgranular cellular structures in selective laser melted 316L stainless steel, S Kurian and R Mirzaeifar, MECHANICS OF MATERIALS, 148, 103478 (2020). (DOI: 10.1016/j.mechmat.2020.103478) (abstract)
Molecular dynamics simulation on evaporation of a suspending difluoromethane nanodroplet, XH Wu and Z Yang and YY Duan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 158, 120024 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120024) (abstract)
Shock-induced plasticity and damage in single-crystalline Cu at elevated temperatures by molecular dynamics simulations, X Tian and JZ Cui and KP Ma and MZ Xiang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 158, 120013 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120013) (abstract)
Molecular dynamics studies of bubble nucleation on a grooved substrate, YJ Chen and B Yu and Y Zou and BN Chen and WQ Tao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 158, 119850 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119850) (abstract)
Molecular simulation of the structure and elastic properties of ettringite and monosulfoaluminate, T Honorio and P Guerra and A Bourdot, CEMENT AND CONCRETE RESEARCH, 135, 106126 (2020). (DOI: 10.1016/j.cemconres.2020.106126) (abstract)
Defects from phonons: Atomic transport by concerted motion in simple crystalline metals, E Fransson and P Erhart, ACTA MATERIALIA, 196, 770-775 (2020). (DOI: 10.1016/j.actamat.2020.06.040) (abstract)
Generality of abnormal viscosity drop on cooling of CuZr alloy melts and its structural origin, W Chu and JX Shang and KB Yin and NN Ren and LN Hu and YB Zhao and BS Dong, ACTA MATERIALIA, 196, 690-703 (2020). (DOI: 10.1016/j.actamat.2020.07.018) (abstract)
In-situ TEM study of dislocation interaction with twin boundary and retraction in twinned metallic nanowires, GM Cheng and S Yin and CJ Li and TH Chang and G Richter and HJ Gao and Y Zhu, ACTA MATERIALIA, 196, 304-312 (2020). (DOI: 10.1016/j.actamat.2020.06.055) (abstract)
Energetic upscaling strategy for grain growth. i: Fast mesoscopic model based on dissipation, S Sakout and D Weisz-Patrault and A Ehrlacher, ACTA MATERIALIA, 196, 261-279 (2020). (DOI: 10.1016/j.actamat.2020.06.032) (abstract)
Vacancy diffusion in multi-principal element alloys: The role of chemical disorder in the ordered lattice, SL Thomas and S Patala, ACTA MATERIALIA, 196, 144-153 (2020). (DOI: 10.1016/j.actamat.2020.06.022) (abstract)
Enhanced radiation tolerance of the Ni-Co-Cr-Fe high-entropy alloy as revealed from primary damage, YP Lin and TF Yang and L Lang and C Shan and HQ Deng and WY Hu and F Gao, ACTA MATERIALIA, 196, 133-143 (2020). (DOI: 10.1016/j.actamat.2020.06.027) (abstract)
Twin boundary sliding in single crystalline Cu and Al nanowires, SH Kim and JH Park and HK Kim and JP Ahn and DM Whang and JC Lee, ACTA MATERIALIA, 196, 69-77 (2020). (DOI: 10.1016/j.actamat.2020.06.028) (abstract)
Bulk nanolaminated graphene (reduced graphene oxide)-aluminum composite tolerant of radiation damage, Y Liu and YP Zeng and Q Guo and J Zhang and ZQ Li and DB Xiong and XY Li and D Zhang, ACTA MATERIALIA, 196, 17-29 (2020). (DOI: 10.1016/j.actamat.2020.06.018) (abstract)
Effects of point defects on oxidation of 3C-SiC, JQ Xi and C Liu and I Szlufarska, JOURNAL OF NUCLEAR MATERIALS, 538, 152308 (2020). (DOI: 10.1016/j.jnucmat.2020.152308) (abstract)
Highly porous tungsten for plasma-facing applications in nuclear fusion power plants: a computational analysis of hollow nanoparticles, P Diaz- Rodriguez and F Munoz and J Rogan and I Martin-Bragado and JM Perlado and O Pena-Rodriguez and A Rivera and FJ Valencia, NUCLEAR FUSION, 60, 096017 (2020). (DOI: 10.1088/1741-4326/aba092) (abstract)
Crystalline structure and grain boundary identification in nanocrystalline aluminum using K-means clustering, N Amigo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 065009 (2020). (DOI: 10.1088/1361-651X/ab9dd9) (abstract)
Unexpected hydroxide ion structure and properties at low hydration, I Zadok and H Long and B Pivovar and A Roznowska and A Michalak and DR Dekel and S Srebnik, JOURNAL OF MOLECULAR LIQUIDS, 313, 113485 (2020). (DOI: 10.1016/j.molliq.2020.113485) (abstract)
Investigation the effects of an external driving force and cone shape of roughness on the phase change behavior of Argon fluid within a microchannel by molecular dynamic simulation, AS Goldanlou and M Zarringhalam and N Shirani and A Alizadeh and D Toghraie and S Rostami, JOURNAL OF MOLECULAR LIQUIDS, 313, 113503 (2020). (DOI: 10.1016/j.molliq.2020.113503) (abstract)
freud: A software suite for high throughput analysis of particle simulation data, V Ramasubramani and BD Dice and ES Harper and MP Spellings and JA Anderson and SC Glotzer, COMPUTER PHYSICS COMMUNICATIONS, 254, 107275 (2020). (DOI: 10.1016/j.cpc.2020.107275) (abstract)
Evolutionary multi-objective optimization and Pareto-frontal uncertainty quantification of interatomic forcefields for thermal conductivity simulations, A Krishnamoorthy and A Mishra and N Grabar and N Baradwaj and RK Kalia and A Nakano and P Vashishta, COMPUTER PHYSICS COMMUNICATIONS, 254, 107337 (2020). (DOI: 10.1016/j.cpc.2020.107337) (abstract)
Molecular deposition condition dependent structural and charge transport properties of CBP films, ZH Li and YJ Cheng and YM Yao and SY Xiong and XH Zhang, COMPUTATIONAL MATERIALS SCIENCE, 182, 109785 (2020). (DOI: 10.1016/j.commatsci.2020.109785) (abstract)
A theoretical investigation of different point charges combined with GAFF and OPLS-AA for acetic anhydride, V Ponnuchamy, CHEMICAL PHYSICS LETTERS, 754, 137707 (2020). (DOI: 10.1016/j.cplett.2020.137707) (abstract)
Molecular dynamics investigation of material deformation behavior of PMMA in nanoimprint lithography, JI Odujole and S Desai, AIP ADVANCES, 10, 095102 (2020). (DOI: 10.1063/5.0014458) (abstract)
Intercalated ion tuning of the cross-plane thermal transport properties of graphite, WJ Ju and CM Zhu and ZY Wei, AIP ADVANCES, 10, 095225 (2020). (DOI: 10.1063/5.0023229) (abstract)
Exploiting model uncertainty to improve the scalability of long-time simulations using Parallel Trajectory Splicing, A Garmon and D Perez, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 065015 (2020). (DOI: 10.1088/1361-651X/aba511) (abstract)
Irradiation of nanoporous structures with light and heavy low-energy ions: Sputtering enhancement and pore sealing, AA Sycheva and EN Voronina and TV Rakhimova and LS Novikov and AT Rakhimov, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 38, 053004 (2020). (DOI: 10.1116/6.0000389) (abstract)
Grain boundary migration and Zener pinning in a nanocrystalline Cu-Ag alloy, RJ Li and J Zhou and Y Li and YH Liu and BB Zhao and FZ Ren, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 065017 (2020). (DOI: 10.1088/1361-651X/aba737) (abstract)
Anisotropic mechanical strength, negative Poisson's ratio and fracture mechanism of borophene with defects, VT Pham and TH Fang, THIN SOLID FILMS, 709, 138197 (2020). (DOI: 10.1016/j.tsf.2020.138197) (abstract)
Deformation and instability of three-dimensional graphene honeycombs under in-plane compression: Atomistic simulations, LX Cao and FF Fan, EXTREME MECHANICS LETTERS, 39, 100861 (2020). (DOI: 10.1016/j.eml.2020.100861) (abstract)
Graphene gets bent Two-dimensional nanomaterials are bending the rules of the papercraft known as kirigami, B Grosso and E Mele, PHYSICS TODAY, 73, 46-52 (2020). (abstract)
Modified Timoshenko beam model for bending behaviors of layered materials and structures, HS Qin and YB Yan and HC Liu and JR Liu and YW Zhang and YL Liu, EXTREME MECHANICS LETTERS, 39, 100799 (2020). (DOI: 10.1016/j.eml.2020.100799) (abstract)
Exploring the internal structure of soot particles using nanoindentation: A reactive molecular dynamics study, L Pascazio and JW Martin and K Bowal and J Akroyd and M Kraft, COMBUSTION AND FLAME, 219, 45-56 (2020). (DOI: 10.1016/j.combustflame.2020.04.029) (abstract)
Multiscale Simulation Reveals Passive Proton Transport Through SERCA on the Microsecond Timescale, CH Li and Z Yue and LM Espinoza-Fonseca and GA Voth, BIOPHYSICAL JOURNAL, 119, 1033-1040 (2020). (DOI: 10.1016/j.bpj.2020.07.027) (abstract)
Insights into the Spin-Lattice Dynamics of Organic Radicals Beyond Molecular Tumbling: A Combined Molecular Dynamics and Machine-Learning Approach, A Lunghi, APPLIED MAGNETIC RESONANCE, 51, 1343-1356 (2020). (DOI: 10.1007/s00723-020-01255-5) (abstract)
Machine-learning interatomic potentials enable first-principles multiscale modeling of lattice thermal conductivity in graphene/borophene heterostructures, B Mortazavi and EV Podryabinkin and S Roche and T Rabczuk and XY Zhuang and AV Shapeev, MATERIALS HORIZONS, 7, 2359-2367 (2020). (DOI: 10.1039/d0mh00787k) (abstract)
Cooling-rate dependence of thermal conductivity in a sodium silicate glass: A molecular dynamics study, K Chojin and M Shimizu and Y Shimotsuma and K Miura, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 128, 656-659 (2020). (DOI: 10.2109/jcersj2.20039) (abstract)
Active Brownian particles simulated in molecular dynamics*, LY Wang and XP Xu and ZG Li and TZ Qian, CHINESE PHYSICS B, 29, 090501 (2020). (DOI: 10.1088/1674-1056/aba60d) (abstract)
Study of nickel-coated aluminum nanoparticles using molecular dynamic simulations and thermodynamic modeling, M Singh and SK Naspoori and VK Arghode and R Kumar, JOURNAL OF NANOPARTICLE RESEARCH, 22, 269 (2020). (DOI: 10.1007/s11051-020-04979-4) (abstract)
Molecular-scale friction at a water-graphene interface and its relationship with slip behavior, LY Zhang and KL Wu and ZX Chen and J Li and XR Yu and S Yang, PHYSICS OF FLUIDS, 32, 092001 (2020). (DOI: 10.1063/5.0016028) (abstract)
Dense gas flow simulations in ultra-tight confinement, Q Sheng and L Gibelli and J Li and MK Borg and YH Zhang, PHYSICS OF FLUIDS, 32, 092003 (2020). (DOI: 10.1063/5.0019559) (abstract)
Shock-induced deformation twinning and softening in magnesium single crystals, TJ Flanagan and S Vijayan and S Galitskiy and J Davis and BA Bedard and CL Williams and AM Dongare and M Aindow and SW Lee, MATERIALS & DESIGN, 194, 108884 (2020). (DOI: 10.1016/j.matdes.2020.108884) (abstract)
Fracture properties of thin film TiN at elevated temperatures, J Buchinger and L Lofler and J Ast and A Wagner and Z Chen and J Michler and ZL Zhang and PH Mayrhofer and D Holec and M Bartosik, MATERIALS & DESIGN, 194, 108885 (2020). (DOI: 10.1016/j.matdes.2020.108885) (abstract)
Simulation study of evolution of helium induced defects in bulk tungsten, MY Ye and J Zhan and SF Mao and Z Liu and YM Ding, FUSION ENGINEERING AND DESIGN, 158, 111864 (2020). (DOI: 10.1016/j.fusengdes.2020.111864) (abstract)
Improving thermal conduction across cathode/electrolyte interfaces in solid-state lithium-ion batteries by hierarchical hydrogen-bond network, JL He and L Zhang and L Liu, MATERIALS & DESIGN, 194, 108927 (2020). (DOI: 10.1016/j.matdes.2020.108927) (abstract)
Molecular Dynamics Simulation on Thin-Film Lubrication of a Mixture of Three Alkanes, R Du and AY Zhang and ZH Du and XY Zhang, MATERIALS, 13, 3689 (2020). (DOI: 10.3390/ma13173689) (abstract)
Formation of Interstellar Complex Polycyclic Aromatic Hydrocarbons: Insights from Molecular Dynamics Simulations of Dehydrogenated Benzene, M Hanine and ZS Meng and SR Lu and P Xie and S Picaud and M Devel and Z Wang, ASTROPHYSICAL JOURNAL, 900, 188 (2020). (DOI: 10.3847/1538-4357/abab06) (abstract)
Theoretical Study of a New Porous 2D Silicon-Filled Composite Based on Graphene and Single-Walled Carbon Nanotubes for Lithium-Ion Batteries, DA Kolosov and OE Glukhova, APPLIED SCIENCES-BASEL, 10, 5786 (2020). (DOI: 10.3390/app10175786) (abstract)
Investigation on gallium nitride with N-vacancy defect nano-grinding by molecular dynamics, YH Huang and MC Wang and YX Xu and FL Zhu, JOURNAL OF MANUFACTURING PROCESSES, 57, 153-162 (2020). (DOI: 10.1016/j.jmapro.2020.06.018) (abstract)
Revealing hidden medium-range order in amorphous materials using topological data analysis, SS Sorensen and CAN Biscio and M Bauchy and L Fajstrup and MM Smedskjaer, SCIENCE ADVANCES, 6, eabc2320 (2020). (DOI: 10.1126/sciadv.abc2320) (abstract)
Effects of porosity and pore microstructure on the mechanical behavior of nanoporous silver, Y Yao and Q Huang and SB Wang, MATERIALS TODAY COMMUNICATIONS, 24, 101236 (2020). (DOI: 10.1016/j.mtcomm.2020.101236) (abstract)
Insights into dynamic sliding contacts from conductive atomic force microscopy, N Chan and MR Vazirisereshk and A Martini and P Egberts, NANOSCALE ADVANCES, 2, 4117-4124 (2020). (DOI: 10.1039/d0na00414f) (abstract)
Insight into the pressure-induced displacement mechanism for selecting efficient nanofluids in various capillaries, X Wang and ZL Zhang and J Zhang and JY He, ENVIRONMENTAL SCIENCE-NANO, 7, 2785-2794 (2020). (DOI: 10.1039/d0en00462f) (abstract)
Curvature-induced hydrophobicity at imogolite-water interfaces, A Fernandez-Martinez and JH Tao and AF Wallace and IC Bourg and MR Johnson and JJ De Yoreo and G Sposito and GJ Cuello and L Charlet, ENVIRONMENTAL SCIENCE-NANO, 7, 2759-2772 (2020). (DOI: 10.1039/d0en00304b) (abstract)
Disordered Filaments Mediate the Fibrillogenesis of Type I Collagen in Solution, AR McCluskey and KSW Hung and B Marzec and JO Sindt and NAJM Sommerdijk and PJ Camp and F Nudelman, BIOMACROMOLECULES, 21, 3631-3643 (2020). (DOI: 10.1021/acs.biomac.0c00667) (abstract)
Thermal Compaction of Disordered and Elastin-like Polypeptides: A Temperature-Dependent, Sequence-Specific Coarse-Grained Simulation Model, U Baul and M Bley and J Dzubiella, BIOMACROMOLECULES, 21, 3523-3538 (2020). (DOI: 10.1021/acs.biomac.0c00546) (abstract)
Interfacial coupling effects on the thermal conductivity of few-layer graphene, YJ Kan and F Hong and ZY Wei and KD Bi, MATERIALS RESEARCH EXPRESS, 7, 095602 (2020). (DOI: 10.1088/2053-1591/abb69c) (abstract)
Water-ion permselectivity of narrow-diameter carbon nanotubes, YH Li and ZW Li and F Aydin and JN Quan and X Chen and YC Yao and C Zhan and YF Chen and TA Pham and A Noy, SCIENCE ADVANCES, 6, eaba9966 (2020). (DOI: 10.1126/sciadv.aba9966) (abstract)
Mechanical and microstructural response of densified silica glass under uniaxial compression: Atomistic simulations*, YF Xie and F Feng and YJ Li and ZQ Hu and JL Shao and Y Mei, CHINESE PHYSICS B, 29, 108101 (2020). (DOI: 10.1088/1674-1056/aba5fe) (abstract)
Ultimate suppression of thermal transport in amorphous silicon nitride by phononic nanostructure, N Tambo and YX Liao and C Zhou and EM Ashley and K Takahashi and PF Nealey and Y Naito and J Shiomi, SCIENCE ADVANCES, 6, eabc0075 (2020). (DOI: 10.1126/sciadv.abc0075) (abstract)
Molecular dynamics study of the effect of lithium on the tensile behaviors of bcc iron, W Wei and XG Yu, MATERIALS TODAY COMMUNICATIONS, 24, 101217 (2020). (DOI: 10.1016/j.mtcomm.2020.101217) (abstract)
Characterizing chromatin folding coordinate and landscape with deep learning, WJ Xie and YF Qi and B Zhang, PLOS COMPUTATIONAL BIOLOGY, 16, e1008262 (2020). (DOI: 10.1371/journal.pcbi.1008262) (abstract)
A machine-learning-enhanced hierarchical multiscale method for bridging from molecular dynamics to continua, SP Xiao and RJ Hu and Z Li and S Attarian and KM Bjork and A Lendasse, NEURAL COMPUTING & APPLICATIONS, 32, 14359-14373 (2020). (DOI: 10.1007/s00521-019-04480-7) (abstract)
Interaction Between Interstitial Dislocation Loop and Micro-Crack in bcc Iron Investigated by Molecular Dynamics Method, JJ Liang and N Gao and YH Li, ACTA METALLURGICA SINICA, 56, 1286-1294 (2020). (DOI: 10.11900/0412.1961.2020.00021) (abstract)
A computational investigation of particle acoustic agglomeration in a resonance tube, JZ Liu and XD Li, POWDER TECHNOLOGY, 374, 82-94 (2020). (DOI: 10.1016/j.powtec.2020.07.042) (abstract)
Compression behavior of microcrystalline cellulose spheres: Single particle compression and confined bulk compression across regimes, MA Cooper and MS Oliver and DC Bufford and BC White and JB Lechman, POWDER TECHNOLOGY, 374, 10-21 (2020). (DOI: 10.1016/j.powtec.2020.06.089) (abstract)
Molecular Dynamics Simulation on Creep Behavior of Nanocrystalline TiAl Alloy, F Zhao and J Zhang and CW He and Y Zhang and XL Gao and L Xie, NANOMATERIALS, 10, 1693 (2020). (DOI: 10.3390/nano10091693) (abstract)
Review of Non-Classical Features of Deformation Twinning in hcp Metals and Their Description by Disconnection Mechanisms, A Ostapovets and A Serra, METALS, 10, 1134 (2020). (DOI: 10.3390/met10091134) (abstract)
A Molecular Dynamics Investigation of the Temperature Effect on the Mechanical Properties of Selected Thin Films for Hydrogen Separation, ST Oyinbo and TC Jen, MEMBRANES, 10, 241 (2020). (DOI: 10.3390/membranes10090241) (abstract)
When Thermodynamic Properties of Adsorbed Films Depend on Size: Fundamental Theory and Case Study, BA Strom and JY He and D Bedeaux and S Kjelstrup, NANOMATERIALS, 10, 1691 (2020). (DOI: 10.3390/nano10091691) (abstract)
Dependencies of Surface Condensation on the Wettability and Nanostructure Size Differences, MJ Liao and LQ Duan, NANOMATERIALS, 10, 1831 (2020). (DOI: 10.3390/nano10091831) (abstract)
Role of Chemical Composition of Recycling Agents in Their Interactions with Oxidized Asphaltene Molecules, E Fini and AI Rajib and D Oldham and A Samieadel and S Hosseinnezhad, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 32, 04020268 (2020). (DOI: 10.1061/(ASCE)MT.1943-5533.0003352) (abstract)
Relationship Between Structure and Energy of Symmetric Tilt Grain Boundaries in Ag and Ni, A Ayadi and H Laib and O Khalfallah, ACTA PHYSICA POLONICA A, 138, 528-532 (2020). (DOI: 10.12693/APhysPolA.138.528) (abstract)
Wave-Packet Dynamics Study of the Transport Characteristics of Perforated Bilayer Graphene Nanoribbons, VA Demin and DG Kvashnin and P Vancso and GI Mark and LA Chernozatonskii, JETP LETTERS, 112, 305-309 (2020). (DOI: 10.1134/S0021364020170063) (abstract)
Atomic-Scale Simulations of Meteor Ablation, G Guttormsen and AC Fletcher and MM Oppenheim, JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS, 125, e2020JA028229 (2020). (DOI: 10.1029/2020JA028229) (abstract)
Atomistic Simulation of Short Crack Growth in Correlation with Fatigue Indicator Parameter, DP Zhu and W Zhang and ZX Ding, JOURNAL OF AEROSPACE ENGINEERING, 33, 04020063 (2020). (DOI: 10.1061/(ASCE)AS.1943-5525.0001184) (abstract)
Atomic diffusion behavior and diffusion mechanism in Fe-Cu bimetal casting process studied by molecular dynamics simulation and experiment, GW Zhang and YY Kang and MJ Wang and H Xu and HM Jia, MATERIALS RESEARCH EXPRESS, 7, 096519 (2020). (DOI: 10.1088/2053-1591/abb90f) (abstract)
Defect Structure and Oxide-ion Conduction in (La, Sr)(2)NiO4+delta with Layered Perovskite Structure, N Kitamura and K Ishizaki and N Ishida and Y Idemoto, CHEMISTRY LETTERS, 49, 1071-1074 (2020). (DOI: 10.1246/cl.200344) (abstract)
Asymmetric elastoplasticity of stacked graphene assembly actualizes programmable untethered soft robotics, S Wang and Y Gao and AR Wei and P Xiao and Y Liang and W Lu and CY Chen and C Zhang and GL Yang and HM Yao and T Chen, NATURE COMMUNICATIONS, 11, 4359 (2020). (DOI: 10.1038/s41467-020-18214-0) (abstract)
Species Separation and Hydrogen Streaming upon Shock Release from Polystyrene under Inertial Confinement Fusion Conditions, S Zhang and SX Hu, PHYSICAL REVIEW LETTERS, 125, 105001 (2020). (DOI: 10.1103/PhysRevLett.125.105001) (abstract)
Thermal conductance enhanced via inelastic phonon transport by atomic vacancies at Cu/Si interfaces, ZX Lu and AM Chaka and PV Sushko, PHYSICAL REVIEW B, 102, 075449 (2020). (DOI: 10.1103/PhysRevB.102.075449) (abstract)
Molecular dynamics simulations for evaluation of surfactant compatibility and mechanical characteristics of carbon nanotubes incorporated cementitious composite, BS Sindu and S Sasmal, CONSTRUCTION AND BUILDING MATERIALS, 253, 119190 (2020). (DOI: 10.1016/j.conbuildmat.2020.119190) (abstract)
Tensile properties of hydrogenated hybrid graphene-hexagonal boron nitride nanosheets: a reactive force field study, JFN Dethan and V Swamy, MOLECULAR SIMULATION, 46, 1220-1229 (2020). (DOI: 10.1080/08927022.2020.1810854) (abstract)
Optimization of the Reax force field for the lithium-oxygen system using a high fidelity charge model, KA O'Hearn and MW Swift and JL Liu and I Magoulas and P Piecuch and ACT van Duin and HM Aktulga and Y Qi, JOURNAL OF CHEMICAL PHYSICS, 153, 084107 (2020). (DOI: 10.1063/5.0014406) (abstract)
Augmenting machine learning of energy landscapes with local structural information, SJ Honrao and SR Xie and RG Hennig, JOURNAL OF APPLIED PHYSICS, 128, 085101 (2020). (DOI: 10.1063/5.0012407) (abstract)
Molecular simulation study on the flexibility in the interpenetrated metal-organic framework LMOF-201 using reactive force field, A Agrawal and M Agrawal and D Suh and YS Ma and R Matsuda and A Endo and WL Hsu and H Daiguji, JOURNAL OF MATERIALS CHEMISTRY A, 8, 16385-16391 (2020). (DOI: 10.1039/c9ta12065c) (abstract)
Different structural transitions of rapidly supercooled tantalum melt under pressure, YF Mo and ZA Tian and L Lang and LL Zhou and YC Liang and HT Zhang and RS Liu and P Peng and DD Wen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 18078-18090 (2020). (DOI: 10.1039/d0cp01432j) (abstract)
Extending scaled-interaction adaptive-partitioning QM/MM to covalently bonded systems, ZH Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 17987-17998 (2020). (DOI: 10.1039/d0cp02855j) (abstract)
Molecular dynamics simulations for glass transition temperature predictions of polyhydroxyalkanoate biopolymers, KK Bejagam and CN Iverson and BL Marrone and G Pilania, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 17880-17889 (2020). (DOI: 10.1039/d0cp03163a) (abstract)
Complications of using thin film geometries for nanocrystalline thermal stability investigations, XY Zhou and T Kaub and F Vogel and GB Thompson, JOURNAL OF MATERIALS RESEARCH, 35, 2087-2097 (2020). (DOI: 10.1557/jmr.2020.174) (abstract)
Displacement of carbon atoms in few-layer graphene, J Wang and D Chen and TY Chen and L Shao, JOURNAL OF APPLIED PHYSICS, 128, 085902 (2020). (DOI: 10.1063/5.0013310) (abstract)
Novel ferroelectric phase in bulk BaO obtained by application of anisotropic strain, VB Nascimento and BV da Costa and JP Rino, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 126, 744 (2020). (DOI: 10.1007/s00339-020-03930-7) (abstract)
Aspect ratio-dependent nanoindentation behavior of Cu64Zr36 metallic glass nanopillars investigated by molecular dynamics simulations, WP Wu and D Sopu and X Yuan and J Eckert, JOURNAL OF APPLIED PHYSICS, 128, 084303 (2020). (DOI: 10.1063/5.0014263) (abstract)
Creep Deformation of a Cu-Zr Nanoglass and Interface Reinforced Nanoglass-Composite Studied by Molecular Dynamics Simulations, C Kalcher and O Adjaoud and K Albe, FRONTIERS IN MATERIALS, 7, 223 (2020). (DOI: 10.3389/fmats.2020.00223) (abstract)
Effect of Flexibility on Thermal Transport in Breathing Porous Crystals, KB Sezginel and S Lee and H Babaei and CE Wilmer, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 18604-18608 (2020). (DOI: 10.1021/acs.jpcc.0c04353) (abstract)
Calcite (104) Surface-Electrolyte Structure: A 3D Comparison of Surface X-ray Diffraction and Simulations, SJT Brugman and P Raiteri and P Accordini and F Megens and JD Gale and E Vlieg, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 18564-18575 (2020). (DOI: 10.1021/acs.jpcc.0c04094) (abstract)
Supercritical CO2 Effects on Calcite Wettability: A Molecular Perspective, TTB Le and A Striolo and DR Cole, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 18532-18543 (2020). (DOI: 10.1021/acs.jpcc.0c03210) (abstract)
Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from Ab Initio Molecular Dynamics, V Alizadeh and F Malberg and AAH Padua and B Kirchner, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 7433-7443 (2020). (DOI: 10.1021/acs.jpcb.0c04844) (abstract)
pH, Nanosheet Concentration, and Antioxidant Affect the Oxidation of Ti(3)C(2)T(x)and Ti(2)CT(x)MXene Dispersions, XF Zhao and A Vashisth and JW Blivin and ZY Tan and DE Holta and V Kotasthane and SA Shah and T Habib and SH Liu and JL Lutkenhaus and M Radovic and MJ Green, ADVANCED MATERIALS INTERFACES, 7, 2000845 (2020). (DOI: 10.1002/admi.202000845) (abstract)
Dynamical states in two-dimensional charged dust particle clusters in plasma medium, S Maity and P Deshwal and M Yadav and A Das, PHYSICAL REVIEW E, 102, 023213 (2020). (DOI: 10.1103/PhysRevE.102.023213) (abstract)
Competitive Supramolecular Associations Mediate the Viscoelasticity of Binary Hydrogels, E Vereroudakis and M Bantawa and RPM Lafleur and D Parisi and NM Matsumoto and JW Peeters and E Del Gado and EW Meijer and D Vlassopoulos, ACS CENTRAL SCIENCE, 6, 1401-1411 (2020). (DOI: 10.1021/acscentsci.0c00279) (abstract)
Fluorocarbon versus hydrocarbon organosilicon surfactants for wettability alteration: A molecular dynamics approach, I Moncayo- Riascos and BA Hoyos, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 88, 224-232 (2020). (DOI: 10.1016/j.jiec.2020.04.017) (abstract)
Surface Morphologies of Planar Ring Polyelectrolyte Brushes Induced by Trivalent Salts, QH Hao and J Cheng and LX Liu and HG Tan and T Wei and LY Liu and B Miao, MACROMOLECULES, 53, 7187-7197 (2020). (DOI: 10.1021/acs.macromol.0c00507) (abstract)
Concentration Dependence of the Size and Symmetry of a Bottlebrush Polymer in a Good Solvent, DF Sunday and A Chremos and TB Martin and AB Chang and AB Burns and RH Grubbs, MACROMOLECULES, 53, 7132-7140 (2020). (DOI: 10.1021/acs.macromol.0c01181) (abstract)
Computational Study of Cross-Link and Entanglement Contributions to the Elastic Properties of Model PDMS Networks, IA Gula and HA Karimi- Varzaneh and C Svaneborg, MACROMOLECULES, 53, 6907-6927 (2020). (DOI: 10.1021/acs.macromol.0c00682) (abstract)
Polymerization of Low-Entangled Ultrahigh Molecular Weight Polyethylene: Analytical Model and Computer Simulations, A Petrov and VY Rudyak and P Kos and A Chertovich, MACROMOLECULES, 53, 6796-6808 (2020). (DOI: 10.1021/acs.macromol.0c01077) (abstract)
Ion Transport in Electrically Imperfect Nanopores, Y Noh and NR Aluru, ACS NANO, 14, 10518-10526 (2020). (DOI: 10.1021/acsnano.0c04453) (abstract)
Influence of Gravity on the Sliding Angle of Water Drops on Nanopillared Superhydrophobic Surfaces, H Li and TY Yan and KA Fichthorn, LANGMUIR, 36, 9916-9925 (2020). (DOI: 10.1021/acs.langmuir.0c01597) (abstract)
Investigation on the mechanical properties and fracture phenomenon of silicon doped graphene by molecular dynamics simulation, MH Rahman and S Mitra and M Motalab and P Bose, RSC ADVANCES, 10, 31318-31332 (2020). (DOI: 10.1039/d0ra06085b) (abstract)
Universal size ratios of Gaussian polymers with complex architecture: radius of gyration vs hydrodynamic radius, K Haydukivska and V Blavatska and J Paturej, SCIENTIFIC REPORTS, 10, 14127 (2020). (DOI: 10.1038/s41598-020-70649-z) (abstract)
Multiscale simulation of plasma flows using active learning, A Diaw and K Barros and J Haack and C Junghans and B Keenan and YW Li and D Livescu and N Lubbers and M McKerns and RS Pavel and D Rosenberger and I Sagert and TC Germann, PHYSICAL REVIEW E, 102, 023310 (2020). (DOI: 10.1103/PhysRevE.102.023310) (abstract)
Phase diagram of grain boundary facet and line junctions in silicon, M Alam and L Lymperakis and J Neugebauer, PHYSICAL REVIEW MATERIALS, 4, 083604 (2020). (DOI: 10.1103/PhysRevMaterials.4.083604) (abstract)
Electrode surface modification of graphene-MnO2 supercapacitors using molecular dynamics simulations, M Galib and MM Hosen and JK Saha and MM Islam and SH Firoz and MA Rahman, JOURNAL OF MOLECULAR MODELING, 26, 251 (2020). (DOI: 10.1007/s00894-020-04483-5) (abstract)
Fundamental Understanding of the Formation Mechanism for Graphene Quantum Dots Fabricated by Pulsed Laser Fragmentation in Liquid: Experimental and Theoretical Insight, S Kang and KH Jung and S Mhin and Y Son and K Lee and WR Kim and H Choi and JH Ryu and H Han and KM Kim, SMALL, 16, 2003538 (2020). (DOI: 10.1002/smll.202003538) (abstract)
Thermal conductivity of graphene under biaxial strain: an analysis of spectral phonon properties, KVS Dheeraj and SK Kannam and SP Sathian, NANOTECHNOLOGY, 31, 345703 (2020). (DOI: 10.1088/1361-6528/ab9042) (abstract)
Multi-fidelity machine-learning with uncertainty quantification and Bayesian optimization for materials design: Application to ternary random alloys, A Tran and J Tranchida and T Wildey and AP Thompson, JOURNAL OF CHEMICAL PHYSICS, 153, 074705 (2020). (DOI: 10.1063/5.0015672) (abstract)
Discovery and design of soft polymeric bio-inspired materials with multiscale simulations and artificial intelligence, CX Zhai and TJ Li and HY Shi and JJ Yeo, JOURNAL OF MATERIALS CHEMISTRY B, 8, 6562-6587 (2020). (DOI: 10.1039/d0tb00896f) (abstract)
Large-area periodic arrays of gold nanostars derived from HEPES-, DMF-, and ascorbic-acid-driven syntheses, TB Demille and RA Hughes and N Dominique and JE Olson and S Rouvimov and JP Camden and S Neretina, NANOSCALE, 12, 16489-16500 (2020). (DOI: 10.1039/d0nr04141f) (abstract)
Reactive molecular dynamics simulation on the structure characteristics and tensile properties of calcium silicate hydrate at various temperatures and strain rates, JK Zhou and YZ Liang, MOLECULAR SIMULATION, 46, 1181-1190 (2020). (DOI: 10.1080/08927022.2020.1807543) (abstract)
Analytic first and second derivatives of the energy in the fragment molecular orbital method combined with molecular mechanics, H Nakata and DG Fedorov, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 120, e26414 (2020). (DOI: 10.1002/qua.26414) (abstract)
Interface between graphene and liquid Cu from molecular dynamics simulations, JS Cingolani and M Deimel and S Kocher and C Scheurer and K Reuter and M Andersen, JOURNAL OF CHEMICAL PHYSICS, 153, 074702 (2020). (DOI: 10.1063/5.0020126) (abstract)
"Dense diffusion" in colloidal glasses: short-ranged long-time self- diffusion as a mechanistic model for relaxation dynamics, JG Wang and Q Li and XG Peng and GB McKenna and RN Zia, SOFT MATTER, 16, 7370-7389 (2020). (DOI: 10.1039/d0sm00999g) (abstract)
Phase behavior of the quantum Lennard-Jones solid, H Wiebe and TL Underwood and GJ Ackland, JOURNAL OF CHEMICAL PHYSICS, 153, 074502 (2020). (DOI: 10.1063/5.0017973) (abstract)
Activation energies and the extended jump model: How temperature affects reorientation and hydrogen-bond exchange dynamics in water, ZA Piskulich and D Laage and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 153, 074110 (2020). (DOI: 10.1063/5.0020015) (abstract)
Molecular Dynamics Analysis of Chemical Disorders Induced by Irradiated Point Defects in 6H-SiC, XY Zhang and XF Chen and H Wang and X Guo and JM Xue, JOURNAL OF INORGANIC MATERIALS, 35, 889-894 (2020). (DOI: 10.15541/jim20190472) (abstract)
Silicate Bond Characteristics in Calcium-Silicate-Hydrates Determined by High Pressure Raman Spectroscopy, DW Gardner and JQ Li and A Morshedifard and S Masoumi and MJA Qomi and PJM Monteiro and R Maboudian and C Carraro, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 18335-18345 (2020). (DOI: 10.1021/acs.jpcc.0c04563) (abstract)
Mode-specific pressure effects on the relaxation of an excited nitromethane molecule in an argon bath, LA Rivera-Rivera and AF Wagner, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 52, 979-989 (2020). (DOI: 10.1002/kin.21415) (abstract)
History-dependent nonequilibrium conformations of a highly confined polymer globule in a sphere, S Kwon and BJ Sung, PHYSICAL REVIEW E, 102, 022501 (2020). (DOI: 10.1103/PhysRevE.102.022501) (abstract)
Universality of the Nonphononic Vibrational Spectrum across Different Classes of Computer Glasses, D Richard and K Gonzalez-Lopez and G Kapteijns and R Pater and T Vaknin and E Bouchbinder and E Lerner, PHYSICAL REVIEW LETTERS, 125, 085502 (2020). (DOI: 10.1103/PhysRevLett.125.085502) (abstract)
Universal Low-Frequency Vibrational Modes in Silica Glasses, S Bonfanti and R Guerra and C Mondal and I Procaccia and S Zapperi, PHYSICAL REVIEW LETTERS, 125, 085501 (2020). (DOI: 10.1103/PhysRevLett.125.085501) (abstract)
Freestanding and Supported MoS2 Monolayers under Cluster Irradiation: Insights from Molecular Dynamics Simulations, S Ghaderzadeh and V Ladygin and M Ghorbani-Asl and G Hlawacek and M Schleberger and AV Krasheninnikov, ACS APPLIED MATERIALS & INTERFACES, 12, 37454-37463 (2020). (DOI: 10.1021/acsami.0c09255) (abstract)
Woven Polymer Networks via the Topological Transformation of a 2Catenane, GF Li and L Wang and L Wu and ZW Guo and J Zhao and YH Liu and RX Bai and XZ Yan, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 14343-14349 (2020). (DOI: 10.1021/jacs.0c06416) (abstract)
Martensite transformation induced superplasticity and strengthening in single crystalline CoNiCrFeMn high entropy alloy nanowires: A molecular dynamics study, JW Xiao and C Deng, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 793, 139853 (2020). (DOI: 10.1016/j.msea.2020.139853) (abstract)
Design of Thermal Metamaterials with Excellent Thermal Control Functions by Using Functional Nanoporous Graphene, PZ Jia and D Wu and QQ Zhang and WX Zhou and ZQ Fan and YX Feng and LM Tang and KQ Chen, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 14, 2000333 (2020). (DOI: 10.1002/pssr.202000333) (abstract)
The Interplay between Phase Separation and Gene-Enhancer Communication: A Theoretical Study, AM Chiariello and F Corberi and M Salerno, BIOPHYSICAL JOURNAL, 119, 873-883 (2020). (DOI: 10.1016/j.bpj.2020.07.007) (abstract)
Water distillation modeling by disjoint CNT-based channels under the influence of external electric fields, SH Rizi and A Lohrasebi, JOURNAL OF MOLECULAR MODELING, 26, 236 (2020). (DOI: 10.1007/s00894-020-04492-4) (abstract)
Remarkable Reduction of Interfacial Thermal Resistance in Nanophononic Heterostructures, K Ren and XJ Liu and S Chen and Y Cheng and WC Tang and G Zhang, ADVANCED FUNCTIONAL MATERIALS, 30, 2004003 (2020). (DOI: 10.1002/adfm.202004003) (abstract)
Dielectric response with short-ranged electrostatics, SJ Cox, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 19746-19752 (2020). (DOI: 10.1073/pnas.2005847117) (abstract)
Dynamics of bond breaking and formation in polyethylene near shock front, H Liu and H Zhou and W Kang and P Zhang and HL Duan and WY Zhang and XT He, PHYSICAL REVIEW E, 102, 023207 (2020). (DOI: 10.1103/PhysRevE.102.023207) (abstract)
Flow heterogeneities in supercooled liquids and glasses under shear, M Golkia and GP Shrivastav and P Chaudhuri and J Horbach, PHYSICAL REVIEW E, 102, 023002 (2020). (DOI: 10.1103/PhysRevE.102.023002) (abstract)
Material identification for improving the strength of silica/SBR interface using MD simulations, E Joseph and N Swaminathan and K Kannan, JOURNAL OF MOLECULAR MODELING, 26, 234 (2020). (DOI: 10.1007/s00894-020-04489-z) (abstract)
Boosting Li-Ion Transport in Transition-Metal-Doped Li2SnO3, YA Zulueta and MT Nguyen and JA Dawson, INORGANIC CHEMISTRY, 59, 11841-11846 (2020). (DOI: 10.1021/acs.inorgchem.0c01923) (abstract)
Component effect on microstructure of rapidly cooled FeCuNi alloys, JJ Li and Z Tian and Q Xie and SX Xiong, CHEMICAL PHYSICS LETTERS, 753, 137630 (2020). (abstract)
Characterizing fracture stress of defective graphene samples using shallow and deep artificial neural networks, MAN Dewapriya and RKND Rajapakse and WPS Dias, CARBON, 163, 425-440 (2020). (DOI: 10.1016/j.carbon.2020.03.038) (abstract)
High toughness carbon-nanotube-reinforced ceramics via ion-beam engineering of interfaces, CE Athanasiou and HL Zhang and C Ramirez and JQ Xi and T Baba and X Wang and W Zhang and NP Padture and I Szlufarska and BW Sheldon, CARBON, 163, 169-177 (2020). (DOI: 10.1016/j.carbon.2020.02.075) (abstract)
Rational design of graphene slit as nano check valve, SH Chen and S Wang and B Liu and QJ Li and D He and YL Liu and L Wang and MS Wang, CARBON, 163, 113-119 (2020). (DOI: 10.1016/j.carbon.2020.03.014) (abstract)
Phonons and thermophysical properties of U 1_ y Pu y O 2 mixed oxide (MOX) fuels, IC Njifon and E Torres, JOURNAL OF NUCLEAR MATERIALS, 537, 152158 (2020). (DOI: 10.1016/j.jnucmat.2020.152158) (abstract)
Effects of applied strain on defect production and clustering in FCC Ni, Q Guo and K Lai and YJ Tang and HH Wen and B Wang, JOURNAL OF NUCLEAR MATERIALS, 537, 152191 (2020). (DOI: 10.1016/j.jnucmat.2020.152191) (abstract)
Defect evolution mechanism in U 3 Si 2 from molecular dynamics simulations, SJ Zhao, JOURNAL OF NUCLEAR MATERIALS, 537, 152238 (2020). (DOI: 10.1016/j.jnucmat.2020.152238) (abstract)
The formation and accumulation of radiation-induced defects and the role of lamellar interfaces in radiation damage of titanium aluminum alloy irradiated with Kr-ions at room temperature, HL Zhu and MJ Qin and R Aughterson and T Wei and G Lumpkin and Y Ma and HJ Li, ACTA MATERIALIA, 195, 654-667 (2020). (DOI: 10.1016/j.actamat.2020.06.009) (abstract)
Revealing the ultra-low-temperature relaxation peak in a model metallic glass, B Wang and LJ Wang and BS Shang and XQ Gao and Y Yang and HY Bai and MX Pan and WH Wang and PF Guan, ACTA MATERIALIA, 195, 611-620 (2020). (DOI: 10.1016/j.actamat.2020.05.067) (abstract)
Using molecular dynamics to determine mechanical grain boundary energies and capture their dependence on residual Burgers vector, segregation and grain size, F Shuang and KE Aifantis, ACTA MATERIALIA, 195, 358-370 (2020). (DOI: 10.1016/j.actamat.2020.05.014) (abstract)
Formation of two glass phases in binary Cu-Ag liquid, Q An and WL Johnson and K Samwer and SL Corona and WA Goddard, ACTA MATERIALIA, 195, 274-281 (2020). (DOI: 10.1016/j.actamat.2020.05.060) (abstract)
Strong and plastic metallic composites with nanolayered architectures, ZH Cao and W Sun and YJ Ma and Q Li and Z Fan and YP Cai and ZJ Zhang and H Wang and X Zhang and XK Meng, ACTA MATERIALIA, 195, 240-251 (2020). (DOI: 10.1016/j.actamat.2020.04.061) (abstract)
Twisting of pre-twinned alpha-Fe nanowires: from mild to wild avalanche dynamics, Y Yang and SZ Li and XD Ding and J Sun and J Weiss and EKH Salje, ACTA MATERIALIA, 195, 50-58 (2020). (DOI: 10.1016/j.actamat.2020.04.023) (abstract)
The origin of passivity in aluminum-manganese solid solutions, J Chen and JW Xiao and J Poplawsky and FM Michel and C Deng and WJ Cai, CORROSION SCIENCE, 173, 108749 (2020). (DOI: 10.1016/j.corsci.2020.108749) (abstract)
Molecular dynamics study on the coalescence and break-up behaviors of ionic droplets under DC electric field, FH Song and H Niu and J Fan and QC Chen and G Wang and L Liu, JOURNAL OF MOLECULAR LIQUIDS, 312, 113195 (2020). (DOI: 10.1016/j.molliq.2020.113195) (abstract)
Molecular dynamic simulation of Argon boiling flow inside smooth and rough microchannels by considering the effects of cubic barriers, S Rostami and M Zarringhalam and A Alizadeh and D Toghraie and AS Goldanlou, JOURNAL OF MOLECULAR LIQUIDS, 312, 113130 (2020). (DOI: 10.1016/j.molliq.2020.113130) (abstract)
Separation of binary organic mixture in T-shaped carbon nanotube separator: Insights from molecular dynamics simulation, XH Nie and L Zhao and S Deng and X Chen and Y Zhang and ZY Du, JOURNAL OF MOLECULAR LIQUIDS, 312, 113371 (2020). (DOI: 10.1016/j.molliq.2020.113371) (abstract)
Effects of additives on oil displacement in nanocapillaries: A mesoscale simulation study, GCQ da Silva and R Giro and BAC Horta and RF Neumann and M Engel and MB Steiner, JOURNAL OF MOLECULAR LIQUIDS, 312, 112953 (2020). (DOI: 10.1016/j.molliq.2020.112953) (abstract)
Coupled thermodynamically consistent thermo-mechanical model of silica glass subjected to hypervelocity impact, Y Jiao and J Fish, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 368, 113153 (2020). (DOI: 10.1016/j.cma.2020.113153) (abstract)
Ionic self-diffusion and the glass transition anomaly in aluminosilicates, A Atila and S Ouaskit and A Hasnaoui, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 17205-17212 (2020). (DOI: 10.1039/d0cp02910f) (abstract)
Uncertainty quantification in molecular simulations with dropout neural network potentials, MJ Wen and EB Tadmor, NPJ COMPUTATIONAL MATERIALS, 6, 124 (2020). (DOI: 10.1038/s41524-020-00390-8) (abstract)
Sound attenuation in finite-temperature stable glasses, LJ Wang and G Szamel and E Flenner, SOFT MATTER, 16, 7165-7171 (2020). (DOI: 10.1039/d0sm00633e) (abstract)
Observation of soft glassy behavior in a magnetic colloid exposed to an external magnetic field, S Vinod and PJ Camp and J Philip, SOFT MATTER, 16, 7126-7136 (2020). (DOI: 10.1039/d0sm00830c) (abstract)
Stability of amphiphilic Janus dimers in shear flow: a molecular dynamics study, S Safaei and SC Hendy and GR Willmott, SOFT MATTER, 16, 7116-7125 (2020). (DOI: 10.1039/d0sm00871k) (abstract)
Mechanochemical synthesis of glycine oligomers in a virtual rotational diamond anvil cell, BA Steele and N Goldman and IFW Kuo and MP Kroonblawd, CHEMICAL SCIENCE, 11, 7760-7771 (2020). (DOI: 10.1039/d0sc00755b) (abstract)
Temperature Effects on the Fracture Dynamics and Elastic Properties of Popgraphene Membranes, ML Pereira and LA Ribeiro and WHS Brandao and AL Aguiar and DS Galvao and JM de Sousa, CHEMPHYSCHEM, 21, 1918-1924 (2020). (DOI: 10.1002/cphc.202000403) (abstract)
Melts of nonconcatenated rings in spherical confinement, SM Pachong and I Chubak and K Kremer and J Smrek, JOURNAL OF CHEMICAL PHYSICS, 153, 064903 (2020). (DOI: 10.1063/5.0013929) (abstract)
Heuristics for chemical species identification in dense systems, BM Rice and WD Mattson and JP Larentzos and EFC Byrd, JOURNAL OF CHEMICAL PHYSICS, 153, 064102 (2020). (DOI: 10.1063/5.0015664) (abstract)
The OpenKIM processing pipeline: A cloud-based automatic material property computation engine, DS Karls and M Bierbaum and AA Alemi and RS Elliott and JP Sethna and EB Tadmor, JOURNAL OF CHEMICAL PHYSICS, 153, 064104 (2020). (DOI: 10.1063/5.0014267) (abstract)
Structure-dependent strength and toughness in dodecahedral silica nanocage, TY Hao and J Xu and ZM Hossain, JOURNAL OF APPLIED PHYSICS, 128, 064303 (2020). (DOI: 10.1063/5.0009985) (abstract)
Disorder-induced electron and hole trapping in amorphous TiO2, D Mora- Fonz and M Kaviani and AL Shluger, PHYSICAL REVIEW B, 102, 054205 (2020). (DOI: 10.1103/PhysRevB.102.054205) (abstract)
Enhancement of oxygen reduction reaction activity by grain boundaries in platinum nanostructures, EB Zhu and W Xue and SY Wang and XC Yan and JX Zhou and Y Liu and J Cai and ES Liu and QY Jia and XF Duan and YJ Li and H Heinz and Y Huang, NANO RESEARCH, 13, 3310-3314 (2020). (DOI: 10.1007/s12274-020-3007-2) (abstract)
Dependence of Tribological Performance and Tribopolymerization on the Surface Binding Strength of Selected Cycloalkane-Carboxylic Acid Additives, Q Ma and AM Khan and QJ Wang and Yip-Wah-Chung, TRIBOLOGY LETTERS, 68, 86 (2020). (DOI: 10.1007/s11249-020-01329-2) (abstract)
Nanoconfined Water Dynamics in Multilayer Graphene Nanopores, JC Pan and SB Xiao and ZL Zhang and N Wei and JY He and JH Zhao, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 17819-17828 (2020). (DOI: 10.1021/acs.jpcc.0c04897) (abstract)
Hydrogen Bond Exchange and Ca2+ Binding of Aqueous N-Methylacetamide Revealed by 2DIR Spectroscopy, OM Cracchiolo and DK Geremia and SA Corcelli and AL Serrano, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 6947-6954 (2020). (DOI: 10.1021/acs.jpcb.0c02444) (abstract)
Efficient optimization method for finding minimum energy paths of magnetic transitions, AV Ivanov and D Dagbartsson and J Tranchida and VM Uzdin and H Jonsson, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 345901 (2020). (DOI: 10.1088/1361-648X/ab8b9c) (abstract)
Tubulin islands containing slowly hydrolyzable GTP analogs regulate the mechanism and kinetics of microtubule depolymerization, JA Bollinger and ZI Imam and MJ Stevens and GD Bachand, SCIENTIFIC REPORTS, 10, 13661 (2020). (DOI: 10.1038/s41598-020-70602-0) (abstract)
Creation of Single-Photon Emitters in WSe2 Monolayers Using Nanometer- Sized Gold Tips, LT Peng and H Chan and P Choo and TW Odom and SKRS Sankaranarayanan and XD Ma, NANO LETTERS, 20, 5866-5872 (2020). (DOI: 10.1021/acs.nanolett.0c01789) (abstract)
Voltage-Induced Rearrangements in Atomic-Size Contacts, M Ring and D Weber and P Haiber and F Pauly and P Nielaba and E Scheer, NANO LETTERS, 20, 5773-5778 (2020). (DOI: 10.1021/acs.nanolett.0c01597) (abstract)
How Universal Is the Wetting Aging in 2D Materials, X Chen and ZB Yang and SZ Feng and TW Golbek and WH Xu and HJ Butt and T Weidner and ZP Xu and JH Hao and ZK Wang, NANO LETTERS, 20, 5670-5677 (2020). (DOI: 10.1021/acs.nanolett.0c00855) (abstract)
Mesoscale structure-based investigation of polyurea dynamic modulus and shock-wave dissipation, KL Yao and ZL Liu and T Li and BH Guo and Z Zhuang, POLYMER, 202, 122741 (2020). (DOI: 10.1016/j.polymer.2020.122741) (abstract)
Investigating nature of stresses in extension and compression of glassy polymers via stress relaxation, JN Liu and YX Zheng and Z Zhao and M Yuan and M Tsige and SQ Wang, POLYMER, 202, 122517 (2020). (DOI: 10.1016/j.polymer.2020.122517) (abstract)
Out-of-plane permittivity of confined water, H Jalali and H Ghorbanfekr and I Hamid and M Neek-Amal and R Rashidi and FM Peeters, PHYSICAL REVIEW E, 102, 022803 (2020). (DOI: 10.1103/PhysRevE.102.022803) (abstract)
Observation of reduced thermal conductivity in a metal-organic framework due to the presence of adsorbates, H Babaei and ME DeCoster and M Jeong and ZM Hassan and T Islamoglu and H Baumgart and AJH McGaughey and E Redel and OK Farha and PE Hopkins and JA Malen and CE Wilmer, NATURE COMMUNICATIONS, 11, 4010 (2020). (DOI: 10.1038/s41467-020-17822-0) (abstract)
Structure and Mechanics of Bundled Semiflexible Polymer Networks, EP DeBenedictis and Y Zhang and S Keten, MACROMOLECULES, 53, 6123-6134 (2020). (DOI: 10.1021/acs.macromol.0c00191) (abstract)
Reliable Computational Prediction of the Supramolecular Ordering of Complex Molecules under Electrochemical Conditions, B Hartl and S Sharma and O Brugner and SFL Mertens and M Walter and G Kahl, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 5227-5243 (2020). (DOI: 10.1021/acs.jctc.9b01251) (abstract)
Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch, GQ Zhou and B Nebgen and N Lubbers and W Malone and AMN Niklasson and S Tretiak, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 4951-4962 (2020). (DOI: 10.1021/acs.jctc.0c00243) (abstract)
Tuning the Electrically Conductive Network of Grafted Nanoparticles in Polymer Nanocomposites by the Shear Field, YL Luo and XH Duan and B Li and XL Chen and YY Gao and LQ Zhang, CHINESE JOURNAL OF POLYMER SCIENCE, 38, 1426-1434 (2020). (DOI: 10.1007/s10118-020-2467-x) (abstract)
Mean-Field Model of the Collapse Transition of Brushes inside Cylindrical Nanopores, CW Li and H Merlitz and JU Sommer, MACROMOLECULES, 53, 6711-6719 (2020). (DOI: 10.1021/acs.macromol.0c00618) (abstract)
Modes of Interaction in Binary Blends of Hydrophobic Polyethers and Imidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquids, CL Bentley and M Chwatko and BK Wheatle and AA Burkey and A Helenic and O Morales- Collazo and V Ganesan and NA Lynd and JF Brennecke, MACROMOLECULES, 53, 6519-6528 (2020). (DOI: 10.1021/acs.macromol.0c01155) (abstract)
Flow-Induced Phase Separation and Crystallization in Entangled Polyethylene Solutions under Elongational Flow, MHN Sefiddashti and BJ Edwards and B Khomami, MACROMOLECULES, 53, 6432-6451 (2020). (DOI: 10.1021/acs.macromol.0c00508) (abstract)
Tensile strength of calcite/HMWM and silica/HMWM interfaces: A Molecular Dynamics analysis, K Ji and C Arson, CONSTRUCTION AND BUILDING MATERIALS, 251, 118925 (2020). (DOI: 10.1016/j.conbuildmat.2020.118925) (abstract)
Confinement and hydrophilicity effects on geologically relevant fluids in silica nanopores, JM de Almeida and CR Miranda, PHYSICAL REVIEW FLUIDS, 5, 083801 (2020). (DOI: 10.1103/PhysRevFluids.5.083801) (abstract)
Rheology of water in small nanotubes, J Cobena-Reyes and M Sahimi, PHYSICAL REVIEW E, 102, 023106 (2020). (DOI: 10.1103/PhysRevE.102.023106) (abstract)
Atomic structure of hot compressed borosilicate glasses, LF Ding and KH Lee and TY Zhao and YJ Yang and M Bockowski and B Ziebarth and QW Wang and JJ Ren and MM Smedskjaer and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 6215-6225 (2020). (DOI: 10.1111/jace.17377) (abstract)
Development of empirical relationships for surface accommodation coefficients through investigation of nano-poiseuille flows using molecular dynamics method, KK Kammara and R Kumar, MICROFLUIDICS AND NANOFLUIDICS, 24, 70 (2020). (DOI: 10.1007/s10404-020-02375-x) (abstract)
Modeling and scale-bridging using machine learning: nanoconfinement effects in porous media, N Lubbers and A Agarwal and Y Chen and S Son and M Mehana and QJ Kang and S Karra and C Junghans and TC Germann and HS Viswanathan, SCIENTIFIC REPORTS, 10, 13312 (2020). (DOI: 10.1038/s41598-020-69661-0) (abstract)
Neural network potential from bispectrum components: A case study on crystalline silicon, H Yanxon and D Zagaceta and BC Wood and Q Zhu, JOURNAL OF CHEMICAL PHYSICS, 153, 054118 (2020). (DOI: 10.1063/5.0014677) (abstract)
Water desalination of a new three-dimensional covalent organic framework: a molecular dynamics simulation study, YF Zhang and TM Fang and QG Hou and Z Li and YG Yan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 16978-16984 (2020). (DOI: 10.1039/d0cp01792b) (abstract)
Search for stable cocrystals of energetic materials using the evolutionary algorithm USPEX, M Pakhnova and I Kruglov and A Yanilkin and AR Oganov, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 16822-16830 (2020). (DOI: 10.1039/d0cp03042b) (abstract)
Revisiting stress-strain behavior and mechanical reinforcement of polymer nanocomposites from molecular dynamics simulations, JX Shen and XS Lin and J Liu and X Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 16760-16771 (2020). (DOI: 10.1039/d0cp02225j) (abstract)
Molecular docking and molecular dynamics simulation studies on the adsorption/desorption behavior of bone morphogenetic protein-7 on the beta-tricalcium phosphate surface, XY Zhao and ZY Xue and KF Wang and X Wang and DG Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 16747-16759 (2020). (DOI: 10.1039/d0cp01950j) (abstract)
Intersectional nanotwinned diamond-the hardest polycrystalline diamond by design, JW Xiao and B Wen and B Xu and XY Zhang and YB Wang and YJ Tian, NPJ COMPUTATIONAL MATERIALS, 6, 119 (2020). (DOI: 10.1038/s41524-020-00387-3) (abstract)
Electric field effects on hydrogen/methane oxidation: A reactive force field based molecular dynamics study, FZ Sun and WL Zeng, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 20194-20199 (2020). (DOI: 10.1016/j.ijhydene.2019.12.145) (abstract)
Origin and evolution of ultraflat bands in twisted bilayer transition metal dichalcogenides: Realization of triangular quantum dots, MH Naik and S Kundu and I Maity and M Jain, PHYSICAL REVIEW B, 102, 075413 (2020). (DOI: 10.1103/PhysRevB.102.075413) (abstract)
The proteasome controls ESCRT-III-mediated cell division in an archaeon, GT Risa and F Hurtig and S Bray and AE Hafner and L Harker- Kirschneck and P Faull and C Davis and D Papatziamou and DR Mutavchiev and C Fan and L Meneguello and AA Pulschen and G Dey and S Culley and M Kilkenny and DP Souza and L Pellegrini and RAM de Bruin and R Henriques and AP Snijders and A Saric and AC Lindas and NP Robinson and B Baum, SCIENCE, 369, 642-+ (2020). (DOI: 10.1126/science.aaz2532) (abstract)
Many-body reactive force field development for carbon condensation in C/O systems under extreme conditions, RK Lindsey and N Goldman and LE Fried and S Bastea, JOURNAL OF CHEMICAL PHYSICS, 153, 054103 (2020). (DOI: 10.1063/5.0012840) (abstract)
Electronic density of states engineering of a 3D 14 nm Si/Ge alloy metalattice, ZH Huang and RX Wang, JOURNAL OF APPLIED PHYSICS, 128, 054302 (2020). (DOI: 10.1063/5.0011079) (abstract)
Global optimization of copper clusters at the ZnO(10(1)over-bar0) surface using a DFT-based neural network potential and genetic algorithms, ML Paleico and J Behler, JOURNAL OF CHEMICAL PHYSICS, 153, 054704 (2020). (DOI: 10.1063/5.0014876) (abstract)
Unusual internal friction and its size dependence in nanoscale metallic glasses, GJ Yang and RS Wang and MX Wang and LF Liu and LT Kong and JF Li, JOURNAL OF APPLIED PHYSICS, 128, 055103 (2020). (DOI: 10.1063/5.0013705) (abstract)
A protocol for preparing explicitly solvated systems for stable molecular dynamics simulations, DR Roe and BR Brooks, JOURNAL OF CHEMICAL PHYSICS, 153, 054123 (2020). (DOI: 10.1063/5.0013849) (abstract)
Parallel algorithms for hyperdynamics and local hyperdynamics, SJ Plimpton and D Perez and AF Voter, JOURNAL OF CHEMICAL PHYSICS, 153, 054116 (2020). (DOI: 10.1063/5.0014448) (abstract)
Design of nearly perfect hyperuniform polymeric materials, A Chremos, JOURNAL OF CHEMICAL PHYSICS, 153, 054902 (2020). (DOI: 10.1063/5.0017861) (abstract)
Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells, GC Zhang and XK Chen and JY Xiao and PCY Chow and MR Ren and G Kupgan and XC Jiao and CCS Chan and XY Du and RX Xia and ZM Chen and J Yuan and YQ Zhang and SF Zhang and YD Liu and YP Zou and H Yan and KS Wong and V Coropceanu and N Li and CJ Brabec and JL Bredas and HL Yip and Y Cao, NATURE COMMUNICATIONS, 11, 3943 (2020). (DOI: 10.1038/s41467-020-17867-1) (abstract)
Enthalpy-entropy compensation of atomic diffusion originates from softening of low frequency phonons, S Gelin and A Champagne-Ruel and N Mousseau, NATURE COMMUNICATIONS, 11, 3977 (2020). (DOI: 10.1038/s41467-020-17812-2) (abstract)
Molecular dynamic study of temperature dependence of mechanical properties and plastic inception of CoCrCuFeNi high-entropy alloy, J Liu, PHYSICS LETTERS A, 384, 126516 (2020). (DOI: 10.1016/j.physleta.2020.126516) (abstract)
3D Ordering at the Liquid-Solid Polar Interface of Nanowires, M Zamani and G Imbalzano and N Tappy and DTL Alexander and S Marti-Sanchez and L Ghisalberti and QM Ramasse and M Friedl and G Tutuncuoglu and L Francaviglia and S Bienvenue and C Hebert and J Arbiol and M Ceriotti and AFI Morral, ADVANCED MATERIALS, 32, 2001030 (2020). (DOI: 10.1002/adma.202001030) (abstract)
Impact-Induced Removal of a Deposited Droplet: Implications for Self- Cleaning Properties, T Li and MY Li and H Li, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 6396-6403 (2020). (DOI: 10.1021/acs.jpclett.0c01718) (abstract)
Efficient Atomic-Resolution Uncertainty Estimation for Neural Network Potentials Using a Replica Ensemble, W Jeong and D Yoo and K Lee and J Jung and S Han, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 6090-6096 (2020). (DOI: 10.1021/acs.jpclett.0c01614) (abstract)
On the Edge of Bilayered Graphene: Unexpected Atomic Geometry and Specific Electronic Properties, SV Erohin and LA Chernozatonskii and PB Sorokin, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 5871-5876 (2020). (DOI: 10.1021/acs.jpclett.0c01341) (abstract)
Heterogeneous Rotational Dynamics of Imidazolium-Based Organic Ionic Plastic Crystals, CB Park and BJ Sung, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 6894-6904 (2020). (DOI: 10.1021/acs.jpcb.0c02433) (abstract)
Atomistic Simulation-Based Cohesive Zone Law of Hydrogenated Grain Boundaries of Graphene, MSR Elapolu and A Tabarraei, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 17308-17319 (2020). (DOI: 10.1021/acs.jpcc.0c04122) (abstract)
Effects of Free Volume on Shock-Wave Energy Absorption in A Metal- Organic Framework: A Molecular Dynamics Investigation, K Banlusan and V Amornkitbamrung, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 17027-17038 (2020). (DOI: 10.1021/acs.jpcc.0c04381) (abstract)
Enhancement of Interfacial Thermal Transport between Metal and Organic Semiconductor Using Self-Assembled Monolayers with Different Terminal Groups, HZ Fan and M Wang and D Han and JZ Zhang and JC Zhang and XY Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 16748-16757 (2020). (DOI: 10.1021/acs.jpcc.0c02753) (abstract)
Elucidating the effect of CaF 2 on structure, biocompatibility and antibacterial properties of S53P4 glass, S Prasad and S Ganisetti and A Jana and S Kant and PK Sinha and S Tripathy and K Illath and TG Ajithkumar and K Annapurna and AR Allu and K Biswas, JOURNAL OF ALLOYS AND COMPOUNDS, 831 (2020). (abstract)
Thermodynamic stability and vibrational anharmonicity of black phosphorene-beyond quasi-harmonic analysis, P Anees, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 335402 (2020). (DOI: 10.1088/1361-648X/ab8761) (abstract)
Quasi-equilibrium predictions of water desorption kinetics from rapidly-heated metal oxide surfaces, K Leung and LJ Criscenti and AC Robinson, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 335101 (2020). (DOI: 10.1088/1361-648X/ab85f6) (abstract)
Controlling Binder Adhesion to Impact Electrode Mesostructures and Transport, I Srivastava and DS Bolintineanu and JB Lechman and SA Roberts, ACS APPLIED MATERIALS & INTERFACES, 12, 34919-34930 (2020). (DOI: 10.1021/acsami.0c08251) (abstract)
Influence of atomic -scale defect on thermal conductivity of single - layer MoS 2 sheet, DS Chen and HF Chen and SQ Hu and H Guo and SW Sharshir and M An and WG Ma and X Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 831 (2020). (abstract)
Origins of the suppression of fibril formation in grafted methylcellulose solutions, V Sethuraman and KD Dorfman, PHYSICAL REVIEW MATERIALS, 4, 085601 (2020). (DOI: 10.1103/PhysRevMaterials.4.085601) (abstract)
Insights into Actin Polymerization and Nucleation Using a Coarse- Grained Model, BG Horan and AR Hall and D Vavylonis, BIOPHYSICAL JOURNAL, 119, 553-566 (2020). (DOI: 10.1016/j.bpj.2020.06.019) (abstract)
Coarse-Grained Modeling of Pore Dynamics on the Red Blood Cell Membrane under Large Deformations, M Razizadeh and M Nikfar and R Paul and YL Liu, BIOPHYSICAL JOURNAL, 119, 471-482 (2020). (DOI: 10.1016/j.bpj.2020.06.016) (abstract)
Deformation of a Liquid Near an AFM Tip: Molecular Dynamics Approach, L Hilaire and B Siboulet and R Ledesma-Alonso and D Legendre and P Tordjeman and S Charton and JF Dufreche, LANGMUIR, 36, 8993-9004 (2020). (DOI: 10.1021/acs.langmuir.0c00023) (abstract)
Molecular Fractionation in the Organic Materials of Source Rocks, S Alafnan and AS Sultan and J Aljaberi, ACS OMEGA, 5, 18968-18974 (2020). (DOI: 10.1021/acsomega.0c02239) (abstract)
Transport Properties of Waxy Crude Oil: A Molecular Dynamics Simulation Study, XJ Chen and L Hou and XY Wei and D Bedrov, ACS OMEGA, 5, 18557-18564 (2020). (DOI: 10.1021/acsomega.0c00070) (abstract)
Plato's cube and the natural geometry of fragmentation, G Domokos and DJ Jerolmack and F Kun and J Torok, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 18178-18185 (2020). (DOI: 10.1073/pnas.2001037117) (abstract)
Selective excitation of two-wave structure depending on crystal orientation under shock compression, QL Xiong and T Shimada and T Kitamura and ZH Li, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 63, 114611 (2020). (DOI: 10.1007/s11433-020-1555-y) (abstract)
Structure and atomic transport of liquid titanium from a pair potential model, AB Patel and H Sheng, PHYSICAL REVIEW B, 102, 064101 (2020). (DOI: 10.1103/PhysRevB.102.064101) (abstract)
Nonequilibrium master kinetic equation modeling of colloidal gelation, J Rouwhorst and P Schall and C Ness and T Blijdenstein and A Zaccone, PHYSICAL REVIEW E, 102, 022602 (2020). (DOI: 10.1103/PhysRevE.102.022602) (abstract)
Effective aspect ratio of helices in shear flow, B Rost and JT Stimatze and DA Egolf and JS Urbach, PHYSICAL REVIEW E, 102, 023103 (2020). (DOI: 10.1103/PhysRevE.102.023103) (abstract)
Anisotropic In-Plane Phonon Transport in Silicon Membranes Guided by Nanoscale Surface Resonators, S Neogi and D Donadio, PHYSICAL REVIEW APPLIED, 14, 024004 (2020). (DOI: 10.1103/PhysRevApplied.14.024004) (abstract)
Amorphous and 'crystalline' penta-silicene, VV Hoang and NH Giang and TQ Dong, PHILOSOPHICAL MAGAZINE, 100, 1962-1981 (2020). (DOI: 10.1080/14786435.2020.1750724) (abstract)
The Adhesion of Mica Nanolayers on a Silicon Substrate in Air, BW Yu and F Wang and SL Wang and YJ Hu and H Huang, ADVANCED MATERIALS INTERFACES, 7, 2000541 (2020). (DOI: 10.1002/admi.202000541) (abstract)
Atomistic Modeling of Grain Boundary Migration in Nickel, MA Korneva and SV Starikov and AP Zhilyaev and IS Akhatov and PA Zhilyaev, ADVANCED ENGINEERING MATERIALS, 22, 2000115 (2020). (DOI: 10.1002/adem.202000115) (abstract)
Insight into the mechanism of low friction and wear during the chemical mechanical polishing process of diamond: A reactive molecular dynamics simulation, S Yuan and XG Guo and JX Huang and YJ Gou and ZJ Jin and RK Kang and DM Guo, TRIBOLOGY INTERNATIONAL, 148, 106308 (2020). (DOI: 10.1016/j.triboint.2020.106308) (abstract)
Origins for the anisotropy of the friction force of diamond sliding on diamond, HZ Liu and WJ Zong and X Cheng, TRIBOLOGY INTERNATIONAL, 148, 106298 (2020). (DOI: 10.1016/j.triboint.2020.106298) (abstract)
Molecular dynamics simulation of argon cluster ion collisions with argon atoms, VV Sirotkin, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 476, 14-25 (2020). (DOI: 10.1016/j.nimb.2020.05.004) (abstract)
Molecular dynamics simulations of interactions of organic molecules found in oil with smectite: Influence of brine chemistry on oil recovery, M Szczerba and DK McCarty and A Derkowski and M Kowalik, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 191, 107148 (2020). (DOI: 10.1016/j.petrol.2020.107148) (abstract)
Probing the compound effect of spatially varying intrinsic defects and doping on mechanical properties of hybrid graphene monolayers, KK Gupta and T Mukhopadhyay and A Roy and S Dey, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 50, 44-58 (2020). (DOI: 10.1016/j.jmst.2020.03.004) (abstract)
Coupled molecular dynamics and micromechanics study of planar elastic properties of graphene with void defects, T Doan and H Le-Quang and QD To, MECHANICS OF MATERIALS, 147, 103450 (2020). (DOI: 10.1016/j.mechmat.2020.103450) (abstract)
AMR-based molecular dynamics for non-uniform, highly dynamic particle simulations, R Prat and T Carrard and L Soulard and O Durand and R Namyst and L Colombet, COMPUTER PHYSICS COMMUNICATIONS, 253, 107177 (2020). (DOI: 10.1016/j.cpc.2020.107177) (abstract)
Silica nanocluster binding rate coefficients from molecular dynamics trajectory calculations, E Goudeli and J Lee and CJ Hogan, JOURNAL OF AEROSOL SCIENCE, 146, 105558 (2020). (DOI: 10.1016/j.jaerosci.2020.105558) (abstract)
Effect of lattice defects on the plastic Poisson's ratio of nanoporous gold, LX Cao and Z Zeng and FF Fan, SCRIPTA MATERIALIA, 185, 175-180 (2020). (DOI: 10.1016/j.scriptamat.2020.03.046) (abstract)
A molecular to macro level assessment of direct contact membrane distillation for separating organics from water, S Pillai and A Santana and R Das and BR Shrestha and E Manalastas and H Mishra, JOURNAL OF MEMBRANE SCIENCE, 608, 118140 (2020). (DOI: 10.1016/j.memsci.2020.118140) (abstract)
Effect of porosity and temperature on thermal conductivity of jennite: A molecular dynamics study, SN Hong and CJ Yu and US Hwang and CH Kim and BH Ri, MATERIALS CHEMISTRY AND PHYSICS, 250, 123146 (2020). (DOI: 10.1016/j.matchemphys.2020.123146) (abstract)
Molecular insight into the aggregation and dispersion behavior of modified nanoparticles, TM Fang and YN Zhang and YG Yan and CL Dai and J Zhang, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 191, 107193 (2020). (DOI: 10.1016/j.petrol.2020.107193) (abstract)
Does GaAs bulk lattice really expand due to defects in the low concentration regime?, MC Escano and TQ Nguyen, SOLID STATE COMMUNICATIONS, 316, 113918 (2020). (DOI: 10.1016/j.ssc.2020.113918) (abstract)
Controllable dewetting transition on graphene-based nanotextured surfaces, HR Ren and F Yang and C Li and C Deng, APPLIED SURFACE SCIENCE, 520, 146374 (2020). (DOI: 10.1016/j.apsusc.2020.146374) (abstract)
Disconnection-mediated twin embryo growth in Mg, Y Hu and V Turlo and IJ Beyerlein and S Mahajan and EJ Lavernia and JM Schoenung and TJ Rupert, ACTA MATERIALIA, 194, 437-451 (2020). (DOI: 10.1016/j.actamat.2020.04.010) (abstract)
On the temperature dependence of grain boundary mobility, KT Chen and J Han and DJ Srolovitz, ACTA MATERIALIA, 194, 412-421 (2020). (DOI: 10.1016/j.actamat.2020.04.057) (abstract)
Novel atomic-scale mechanism of incipient plasticity in a chemically complex CrCoNi medium-entropy alloy associated with inhomogeneity in local chemical environment, FH Cao and YJ Wang and LH Dai, ACTA MATERIALIA, 194, 283-294 (2020). (DOI: 10.1016/j.actamat.2020.05.042) (abstract)
Revealing the atomistic mechanisms of strain glass transition in ferroelastics, CX Liang and D Wang and Z Wang and XD Ding and YZ Wang, ACTA MATERIALIA, 194, 134-143 (2020). (DOI: 10.1016/j.actamat.2020.04.014) (abstract)
Thermal energy transport across the graphene/C3N interface, JR Song and ZH Xu and XD He, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 157, 119954 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119954) (abstract)
Ballistic-diffusive phonon transport and thermal rectification across single-molecule junctions, CH Diao and Z Yang and Y Dong and YY Duan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 157, 119851 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119851) (abstract)
Multiscale Modeling and Simulation of Heat Transfer between Alumina Nanoparticles and Helium Gas, P Kulkarni and J Thoudam and M Doiphode and D Sundaram, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 156, 119806 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119806) (abstract)
Evaporation Kinetics of Nano Water Droplets using Coarse-Grained Molecular Dynamic Simulations, HT Kieu and AYC Tsang and K Zhou and AWK Law, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 156, 119884 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119884) (abstract)
Computing critical energy release rates for fracture in atomistic simulations, GQ Xu and MJ Demkowicz, COMPUTATIONAL MATERIALS SCIENCE, 181, 109738 (2020). (DOI: 10.1016/j.commatsci.2020.109738) (abstract)
Two-dimensional FeC compound with square and triangle lattice structure - Molecular dynamics and DFT study, VV Hoang and NTT Tran and NH Giang and TQ Dong, COMPUTATIONAL MATERIALS SCIENCE, 181, 109730 (2020). (DOI: 10.1016/j.commatsci.2020.109730) (abstract)
Crystallization of amorphous GeTe simulated by neural network potential addressing medium-range order, D Lee and K Lee and D Yoo and W Jeong and S Han, COMPUTATIONAL MATERIALS SCIENCE, 181, 109725 (2020). (DOI: 10.1016/j.commatsci.2020.109725) (abstract)
Effects of cascade-induced dislocation structures on the long-term microstructural evolution in tungsten, G Bonny and N Castin and A Bakaev and AE Sand and D Terentyev, COMPUTATIONAL MATERIALS SCIENCE, 181, 109727 (2020). (DOI: 10.1016/j.commatsci.2020.109727) (abstract)
Molecular Dynamics Simulations of the Effects of Surface Sinusoidal Nanostructures on Nanoscale Liquid Film Phase-Change, Q Cao and Z Cui, JOURNAL OF THERMAL SCIENCE, 29, 1076-1084 (2020). (DOI: 10.1007/s11630-019-1152-2) (abstract)
Molecular insight into the boundary conditions of water flow in clay nanopores, SY Zhan and YL Su and ZH Jin and WD Wang and MY Cai and L Li and YM Hao, JOURNAL OF MOLECULAR LIQUIDS, 311, 113292 (2020). (DOI: 10.1016/j.molliq.2020.113292) (abstract)
Acetonitrile confined in carbon nanotubes, part I: Structure, dynamic and transport properties, M Orhan and A Kinaci and T Cagin, JOURNAL OF MOLECULAR LIQUIDS, 311, 113053 (2020). (DOI: 10.1016/j.molliq.2020.113053) (abstract)
Molecular dynamics simulation study on the wetting behavior of liquid iron and graphite, CH Jiang and ZX Xiong and KJ Li and JL Zhang and ZJ Liu and W Liang and MM Sun and ZM Wang, JOURNAL OF MOLECULAR LIQUIDS, 311, 113350 (2020). (DOI: 10.1016/j.molliq.2020.113350) (abstract)
Effects of simulation system on the phase transition behavior of liquid film: A molecular dynamics study, YJ Chen and Q Cao and JF Li and B Yu and WQ Tao, JOURNAL OF MOLECULAR LIQUIDS, 311, 113306 (2020). (DOI: 10.1016/j.molliq.2020.113306) (abstract)
Effect of water occupancy on the excess adsorption of methane in montmorillonites, L Wang and DB Wang and CH Cai and N Li and L Zhang and ML Yang, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 80, 103393 (2020). (DOI: 10.1016/j.jngse.2020.103393) (abstract)
Co-segregation of Mg and Zn atoms at the planar eta(1)-precipitate/Al matrix interface in an aged Al-Zn-Mg alloy, BQ Cheng and XJ Zhao and Y Zhang and HW Chen and I Polmear and JF Nie, SCRIPTA MATERIALIA, 185, 51-55 (2020). (DOI: 10.1016/j.scriptamat.2020.04.004) (abstract)
Significant enhancement of thermal boundary conductance in graphite/Al interface by ion intercalation, ZY Wei and WJ Ju and KD Bi and JK Yang and YF Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 157, 119946 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119946) (abstract)
DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models, YZ Zhang and HD Wang and WJ Chen and JZ Zeng and LF Zhang and H Wang and E Weinan, COMPUTER PHYSICS COMMUNICATIONS, 253, 107206 (2020). (DOI: 10.1016/j.cpc.2020.107206) (abstract)
Key factors governing lifetime of carbyne-graphene nanoelements, S Kotrechko and A Timoshevskii and E Kolyvoshko and Y Matviychuk and N Stetsenko and I Mikhailovskij, THEORETICAL AND APPLIED FRACTURE MECHANICS, 108, 102609 (2020). (DOI: 10.1016/j.tafmec.2020.102609) (abstract)
Effects of solutes on dislocation nucleation and interface sliding of bimetal semi-coherent interface, CJ Wang and BN Yao and ZR Liu and XF Kong and D Legut and RF Zhang and Y Deng, INTERNATIONAL JOURNAL OF PLASTICITY, 131, 102725 (2020). (DOI: 10.1016/j.ijplas.2020.102725) (abstract)
Cost-effective materials discovery: Bayesian optimization across multiple information sources, HC Herbol and M Poloczek and P Clancy, MATERIALS HORIZONS, 7, 2113-2123 (2020). (DOI: 10.1039/d0mh00062k) (abstract)
Fracture toughness and crack propagation behavior of nanoscale beryllium oxide graphene-like structures: A molecular dynamics simulation analysis, MZ Dehaghani and AH Mashhadzadeh and A Salmankhani and Z Karami and S Habibzadeh and MR Ganjali and MR Saeb, ENGINEERING FRACTURE MECHANICS, 235, 107194 (2020). (DOI: 10.1016/j.engfracmech.2020.107194) (abstract)
Structural evolution of BCN systems from graphene oxide towards electrocatalytically active atomic layers, S Bawari and K Sharma and G Kalita and PK Madhu and TN Narayanan and J Mondal, MATERIALS CHEMISTRY FRONTIERS, 4, 2330-2338 (2020). (DOI: 10.1039/d0qm00220h) (abstract)
Compaction simulation of crystalline nano-powders under cold compaction process with molecular dynamics analysis, AR Khoei and AR Sameti and H Mofatteh, POWDER TECHNOLOGY, 373, 741-753 (2020). (DOI: 10.1016/j.powtec.2020.06.069) (abstract)
Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions, M Brehm and J Radicke and M Pulst and F Shaabani and D Sebastiani and J Kressler, MOLECULES, 25, 3539 (2020). (DOI: 10.3390/molecules25153539) (abstract)
A Review of Experimentally Informed Micromechanical Modeling of Nanoporous Metals: From Structural Descriptors to Predictive Structure- Property Relationships, C Richert and N Huber, MATERIALS, 13, 3307 (2020). (DOI: 10.3390/ma13153307) (abstract)
Modeling and analysis of tool wear mechanisms in diamond turning of copper beryllium alloy, A Sharma and SS Joshi and D Datta and R Balasubramaniam, JOURNAL OF MANUFACTURING PROCESSES, 56, 439-450 (2020). (DOI: 10.1016/j.jmapro.2020.04.053) (abstract)
Rake angle effect in cutting-based single atomic layer removal, WK Xie and FZ Fang, JOURNAL OF MANUFACTURING PROCESSES, 56, 280-294 (2020). (DOI: 10.1016/j.jmapro.2020.04.068) (abstract)
A multiscale modeling on fracture and strength of graphene platelets reinforced epoxy, PL Bian and W Verestek and S Yan and X Xu and H Qing and S Schmauder, ENGINEERING FRACTURE MECHANICS, 235, 107197 (2020). (DOI: 10.1016/j.engfracmech.2020.107197) (abstract)
Enhanced desalination performance in compacted carbon-based reverse osmosis membranes, H Kitano and K Takeuchi and J Ortiz-Medina and I Ito and A Morelos-Gomez and R Cruz-Silva and T Yokokawa and M Terrones and A Yamaguchi and T Hayashi and M Endo, NANOSCALE ADVANCES, 2, 3444-3451 (2020). (DOI: 10.1039/d0na00263a) (abstract)
Exploration of mechanical, thermal conductivity and electromechanical properties of graphene nanoribbon springs, B Javvaji and B Mortazavi and T Rabczuk and XY Zhuang, NANOSCALE ADVANCES, 2, 3394-3403 (2020). (DOI: 10.1039/d0na00217h) (abstract)
Multicomponent Shale Oil Flow in Real Kerogen Structures via Molecular Dynamic Simulation, J Liu and Y Zhao and YF Yang and QY Mei and S Yang and CC Wang, ENERGIES, 13, 3815 (2020). (DOI: 10.3390/en13153815) (abstract)
Placement of tyrosine residues as a design element for tuning the phase transition of elastin-peptide-containing conjugates: experiments and simulations, PA Taylor and HF Huang and KL Kiick and A Jayaraman, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 1239-1254 (2020). (DOI: 10.1039/d0me00051e) (abstract)
Modeling diffusion of nanocars on a Cu (110) surface, KB Sezginel and CE Wilmer, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 1186-1192 (2020). (DOI: 10.1039/c9me00171a) (abstract)
Investigation of gas separation technique based on selective rotational excitation of different species by a laser, N Andric and P Jenny, PHYSICS OF FLUIDS, 32, 087106 (2020). (DOI: 10.1063/5.0013007) (abstract)
Surface slip on rotating graphene membrane enables the temporal selectivity that breaks the permeability-selectivity trade-off, ZQ Zhang and SF Li and BX Mi and JB Wang and JN Ding, SCIENCE ADVANCES, 6, eaba9471 (2020). (DOI: 10.1126/sciadv.aba9471) (abstract)
Focal construct geometry for high-intensity x-ray diffraction from laser-shocked polycrystalline, XH Chen and B Li and T Xue and J Li, REVIEW OF SCIENTIFIC INSTRUMENTS, 91, 083908 (2020). (DOI: 10.1063/1.5131857) (abstract)
Atomistic Investigation on the Wetting Behavior and Interfacial Joining of Polymer-Metal Interface, MY Zhou and L Fu and FZ Jiang and BY Jiang and D Drummer, POLYMERS, 12, 1696 (2020). (DOI: 10.3390/polym12081696) (abstract)
Machine Learning Enabled Prediction of Stacking Fault Energies in Concentrated Alloys, G Arora and DS Aidhy, METALS, 10, 1072 (2020). (DOI: 10.3390/met10081072) (abstract)
Sintering Process and Effects on LST and LST-GDC Particles Simulated by Molecular Dynamics Modeling Method, CY Liang and C Yang and JT Wang and PJ Lin and XK Li and XY Wu and JL Yuan, ENERGIES, 13, 4128 (2020). (DOI: 10.3390/en13164128) (abstract)
Crystallographic and Geometric Factors in the Shear Development in FCC Single Crystals: Molecular Dynamics Simulation and Experimental Study, DV Lychagin and AI Dmitriev and AY Nikonov and EA Alfyorova, CRYSTALS, 10, 666 (2020). (DOI: 10.3390/cryst10080666) (abstract)
Size effect of He clusters on the interactions with self-interstitial tungsten atoms at different temperatures*, JL Wang and WQ Dang and DP Liu and ZC Guo, CHINESE PHYSICS B, 29, 093101 (2020). (DOI: 10.1088/1674-1056/ab9619) (abstract)
Displacement cascade evolution in tungsten with pre-existing helium and hydrogen clusters: a molecular dynamics study, M Abu-Shams and J Moran and I Shabib, INTERNATIONAL JOURNAL OF MATERIALS RESEARCH, 111, 698-705 (2020). (DOI: 10.3139/146.111927) (abstract)
An anisotropic mesoscale model of fatigue failure in a titanium alloy containing duplex microstructure and hard alpha inclusions, DY Hu and JC Pan and JX Mao and XJ Guo and HB Ji and RQ Wang, MATERIALS & DESIGN, 193, 108844 (2020). (DOI: 10.1016/j.matdes.2020.108844) (abstract)
Molecular Dynamics Simulation of Glass Transition of the Supercooled Zr-Nb Melt, SS Kliavinek and LN Kolotova, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 131, 284-297 (2020). (DOI: 10.1134/S1063776120080105) (abstract)
Effects of interstitial carbon on the radiation tolerance of carbon- doped NiFe binary alloys from atomistic simulations, GJ Ge and FD Chen and XB Tang and H Huang and JW Lin and SK Shen and J Gao, NUCLEAR MATERIALS AND ENERGY, 24, 100785 (2020). (DOI: 10.1016/j.nme.2020.100785) (abstract)
Multinanoparticle translocations in phospholipid membranes: Translocation modes and dynamic processes, PP Xia and Y Shan and LL He and YY Ji and XH Wang and SB Li, CHINESE JOURNAL OF CHEMICAL PHYSICS, 33, 468-476 (2020). (DOI: 10.1063/1674-0068/cjcp1910174) (abstract)
Effects of Anisotropy on Single Crystal Silicon in Polishing Non- Continuous Surface, GL Wang and ZJ Feng and YH Hu and J Liu and QC Zheng, MICROMACHINES, 11, 742 (2020). (DOI: 10.3390/mi11080742) (abstract)
Construction of Ni-Al-Ru EAM potential and application in misfit dislocation system, EL Yue and T Yu and CY Wang and JP Du, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 30, 539-544 (2020). (DOI: 10.1016/j.pnsc.2020.08.006) (abstract)
Influence of composition and size on the thermodynamic stability and structural evolution of CuAlNi nanoclusters, Q Liu and Y Su and KK Song and XX Wang and PP Gao and CT Wang and YQ Xiao and XD Jian and P Qian, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 30, 477-484 (2020). (DOI: 10.1016/j.pnsc.2020.07.001) (abstract)
Accumulation of collagen molecular unfolding is the mechanism of cyclic fatigue damage and failure in collagenous tissues, JL Zitnay and GS Jung and AH Lin and Z Qin and Y Li and SM Yu and MJ Buehler and JA Weiss, SCIENCE ADVANCES, 6, eaba2795 (2020). (DOI: 10.1126/sciadv.aba2795) (abstract)
Slowing of acoustic waves in electrorheological and string-fluid complex plasmas, M Schwabe and SA Khrapak and SK Zhdanov and MY Pustylnik and C Rath and M Fink and M Kretschmer and AM Lipaev and VI Molotkov and AS Schmitz and MH Thoma and AD Usachev and AV Zobnin and GI Padalka and VE Fortov and OF Petrov and HM Thomas, NEW JOURNAL OF PHYSICS, 22, 083079 (2020). (DOI: 10.1088/1367-2630/aba91b) (abstract)
Intrinsic-strain-induced curling of free-standing two-dimensional Janus MoSSe quantum dots, H Ye and YZ Zhang and AR Wei and DL Han and YM Liu and WJ Liu and YF Yin and MC Wang, APPLIED SURFACE SCIENCE, 519, 146251 (2020). (DOI: 10.1016/j.apsusc.2020.146251) (abstract)
Atomic origin of the morphological evolution of aluminum hydride (AlH3) nanoparticles during oxidation using reactive force field simulations, L Song and FQ Zhao and SY Xu and XH Ju, APPLIED SURFACE SCIENCE, 519, 146249 (2020). (DOI: 10.1016/j.apsusc.2020.146249) (abstract)
Many-body dissipative particle dynamics simulation of Newtonian and non-Newtonian nanodroplets spreading upon flat and textured substrates, H Chen and QC Nie and HS Fang, APPLIED SURFACE SCIENCE, 519, 146250 (2020). (DOI: 10.1016/j.apsusc.2020.146250) (abstract)
Effects of aggregate type and SBS copolymer on the interfacial heat transport ability of asphalt mixture using molecular dynamics simulation, HC Dan and ZM Zou and Z Zhang and JW Tan, CONSTRUCTION AND BUILDING MATERIALS, 250, 118922 (2020). (DOI: 10.1016/j.conbuildmat.2020.118922) (abstract)
Investigating the Mechanism of Lithium Transport at Solid Electrolyte Interphases, R Jorn and L Raguette and S Peart, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 16261-16270 (2020). (DOI: 10.1021/acs.jpcc.0c03018) (abstract)
Free-energy calculations of the host-guest association in grafted supramolecular assemblies, L Garnier and C Bonal and P Malfreyt, JOURNAL OF COMPUTATIONAL CHEMISTRY, 41, 2189-2196 (2020). (DOI: 10.1002/jcc.26382) (abstract)
Effect of Chain Configuration on Thermal Conductivity of Polyethylene-A Molecular Dynamic Simulation Study, X Zhang and Y Wang and R Xia and B Wu and P Chen and JS Qian and HJ Liang, CHINESE JOURNAL OF POLYMER SCIENCE, 38, 1418-1425 (2020). (DOI: 10.1007/s10118-020-2466-y) (abstract)
Thermally Induced Diffusion and Restructuring of Iron Triade (Fe, Co, Ni) Nanoparticles Passivated by Several Layers of Gold, M Schnedlitz and D Knez and M Lasserus and F Hofer and R Fernandez-Perea and AW Hauser and MP de Lara-Castells and WE Ernst, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 16680-16688 (2020). (DOI: 10.1021/acs.jpcc.0c04561) (abstract)
Influence of Vacancies and Grain Boundaries on the Diffusive Motion of Surface Rolling Molecules, A Nemati and HN Pishkenari and A Meghdari and SS Ge, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 16629-16643 (2020). (DOI: 10.1021/acs.jpcc.0c03697) (abstract)
Mesoscale Simulations of Quaternary Ammonium-Tethered Triblock Copolymers: Effects of the Degree of Functionalization and Styrene Content, XB Luo and HJ Liu and C Bae and ME Tuckerman and MA Hickner and SJ Paddison, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 16315-16323 (2020). (DOI: 10.1021/acs.jpcc.0c03903) (abstract)
A Deep-Learning Potential for Crystalline and Amorphous Li-Si Alloys, N Xu and Y Shi and Y He and Q Shao, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 16278-16288 (2020). (DOI: 10.1021/acs.jpcc.0c03333) (abstract)
Ether-Functionalized Sulfonium Ionic Liquid and Its Binary Mixtures with Acetonitrile as Electrolyte for Electrochemical Double Layer Capacitors: A Molecular Dynamics Study, AM Sampaio and LJA Siqueira, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 6679-6689 (2020). (DOI: 10.1021/acs.jpcb.0c02643) (abstract)
Parameterization of Unnatural Amino Acids with Azido and Alkynyl R-Groups for Use in Molecular Simulations, AK Smith and JW Wilkerson and TA Knotts, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 6246-6253 (2020). (DOI: 10.1021/acs.jpca.0c04605) (abstract)
Dynamics of water trapped in transition metal oxide-graphene nano- confinement, E Tendong and TS Dasgupta and J Chakrabarti, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 325101 (2020). (DOI: 10.1088/1361-648X/ab814f) (abstract)
Molecular dynamics simulation on structure evolution of silica glass in nano-cutting at high temperature, CL Liu and JN Chu and X Chen and JF Xiao and JF Xu, MOLECULAR SIMULATION, 46, 957-965 (2020). (DOI: 10.1080/08927022.2020.1791860) (abstract)
Molecular Dynamics Investigation on Thermal Conductivity and Phonon Transmission of Folded Graphene, J Gao and C Si and YR Yang and BY Cao and XD Wang, ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 9, 093005 (2020). (