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.
Local Strain Tuning in Cu Nanoparticles through Glucose-Mediated Synthesis, GZ Girotto and KGG dos Santos and RM Martins and MAH Vogt and S Montoro and F Bonetto and C Escudero and AR Muniz and F Bernardi, ACS OMEGA, 10, 46624-46633 (2025). (DOI: 10.1021/acsomega.5c03609) (abstract)
Metastable water behavior in narrow carbon nanochannel, ZY Liu and YQ Zhao and RK Liu and HY Wu, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 169, 109772 (2025). (DOI: 10.1016/j.icheatmasstransfer.2025.109772) (abstract)
Interface energy anisotropy and interface step structure in γ-Ni/γ'-Ni3Al: An atomistic simulations perspective, S Ghosh and R Mukherjee and C Brandl, PHYSICAL REVIEW MATERIALS, 9, 103601 (2025). (DOI: 10.1103/csqw-lzsh) (abstract)
First-principles study of structural, electronic, optical and hydrogen storage properties of LiXH3 (X = As, Se, Te) perovskites, M Abdellaoui and Y Chnika and A Marjaoui and A Jabar and A El Moutaouakil, JOURNAL OF ENERGY STORAGE, 138, 118523 (2025). (DOI: 10.1016/j.est.2025.118523) (abstract)
Unveiling the Human Touch: Enhancing Customer Satisfaction Through Personal Profiles of Social Media Customer Service Agents, HT Cheng and Y Pan and R Hirschheim, PRODUCTION AND OPERATIONS MANAGEMENT, 34, 4097-4115 (2025). (DOI: 10.1177/10591478251388172) (abstract)
Reversal of Water Corrosion Behavior of Crystalline and Amorphous SiC with Increasing Temperature, PF Shi and JT Li and YX Li and L Chen and LM Qian and Y Wang, LANGMUIR, 41, 27322-27328 (2025). (DOI: 10.1021/acs.langmuir.5c03453) (abstract)
Computational insights into the electrochemical performance of As4O6 as a novel anode material for Li-ion and Mg-ion batteries, H Najum and A Majid and NZ Raza and MI Khan and AA Ibrahim and K Alam, RSC ADVANCES, 15, 37412-37428 (2025). (DOI: 10.1039/d5ra06452j) (abstract)
Microfracture mechanism of longitudinal torsional ultrasonic-assisted milling of 49Fe-49Co-2V alloy: Experiment and MD simulation, GF Gao and BY Zhang and WB Ma and RK Li and HX Wang and DH Xiang and JJ Ma, JOURNAL OF ALLOYS AND COMPOUNDS, 1042, 184147 (2025). (DOI: 10.1016/j.jallcom.2025.184147) (abstract)
Microphase Separation Controls the Dynamics of Associative Vitrimers, R Karmakar and AS Chankapure and S Sastry and SK Kumar and TK Patra, ACS MACRO LETTERS, 14, 1518-1524 (2025). (DOI: 10.1021/acsmacrolett.5c00544) (abstract)
Triboelectrification during non-wetting liquids intrusion-extrusion in hydrophobic nanoporous silicon monoliths, L Bartolome and N Verziaggi and M Brinker and E Amayuelas and S Merchori and MZ Arkan and R Eglitis and A Sutka and M Chor and P Huber and S Meloni and Y Grosu, NANO ENERGY, 146, 111488 (2025). (DOI: 10.1016/j.nanoen.2025.111488) (abstract)
Origin of the nonresonant signal in sum-frequency vibrational spectroscopy at the water interface, RH Zheng and WM Wei, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 23056-23064 (2025). (DOI: 10.1039/d5cp03270a) (abstract)
Molecular Dynamics Study on the Effect of Surface Films on the Nanometric Grinding Mechanism of Single-Crystal Silicon, M Li and D Chang and PY Zhao and JB Tan, MICROMACHINES, 16, 1141 (2025). (DOI: 10.3390/mi16101141) (abstract)
A Survey on Quality Metrics for Text-to-Image Generation, S Hartwig and D Engel and L Sick and H Kniesel and T Payer and P Poonam and M Glöckler and A Bauerle and T Ropinski, IEEE TRANSACTIONS ON VISUALIZATION AND COMPUTER GRAPHICS, 31, 9464-9483 (2025). (DOI: 10.1109/TVCG.2025.3585077) (abstract)
Parallelization Strategies for DeepMD-Kit Using OpenMP: Enhancing Efficiency in Machine Learning-Based Molecular Simulations, Q Du and F Wang and CK Wu, IEEE TRANSACTIONS ON COMPUTERS, 74, 3534-3545 (2025). (DOI: 10.1109/TC.2025.3595078) (abstract)
Understanding domain reconstruction of twisted transition metal dichalcogenide bilayers through machine learned interatomic potentials, A Siddiqui and C Xu and SJ Magorrian and NDM Hine, 2D MATERIALS, 12, 045016 (2025). (DOI: 10.1088/2053-1583/ae0a69) (abstract)
Atomistic-to-continuum modeling of torsional and longitudinal vibration of black phosphorus nanotubes, YQ Zhang and F Xu, PHYSICA SCRIPTA, 100, 105915 (2025). (DOI: 10.1088/1402-4896/ae0bbe) (abstract)
Lubrication Behavior of Fullerene-Coated Nanoparticles on Rough Surfaces, GC Han and ZF Shen and ZZ Jia and RL Yan and HL Wang, LANGMUIR, 41, 27248-27262 (2025). (DOI: 10.1021/acs.langmuir.5c03191) (abstract)
Design Strategy for Metal-Organic Frameworks-Based Mixed Matrix Membranes Incorporating Polymer Infiltration, J Kim and J Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 18303-18310 (2025). (DOI: 10.1021/acs.jpcc.5c04714) (abstract)
Interfacial thermal resistance in amorphous Mo/Si structures: A molecular dynamics study, WW Miao and HY He and Y Tao and Q Wu and C Wu and CH Liu, CHINESE PHYSICS B, 34, 106501 (2025). (DOI: 10.1088/1674-1056/adf9ff) (abstract)
Atomic-scale insights into the failure origins of polycrystalline thermoelectric materials: CoSb3, Mg2Si, and SnSe, ZS Lei and XX Wang and ZT Lu and XG Huang and WJ Li and XB Feng and G Chen and PC Zhai and B Duan and GD Li and QJ Zhang, ACTA MATERIALIA, 298, 121416 (2025). (DOI: 10.1016/j.actamat.2025.121416) (abstract)
Transient relaxation of tightly confined 3D Yukawa liquids after quenching, YC Zhao and Lin, PHYSICS OF PLASMAS, 32, 103701 (2025). (DOI: 10.1063/5.0285175) (abstract)
Long-distance remote epitaxy, R Jia and Y Xin and M Potter and J Jiang and ZX Wang and HX Ma and ZH Zhang and ZZ Liang and LF Zhang and ZH Lu and RZ Yang and S Pendse and Y Hu and K Peng and YL Meng and W Bao and J Liu and GC Wang and TM Lu and YF Shi and HW Gao and J Shi, NATURE, 646 (2025). (DOI: 10.1038/s41586-025-09484-z) (abstract)
Unravelling the Influence of the Local Structure on the Ultralow Thermal Conductivity of the Bismuthinite-Aikinite Series, Cu1-x □ x Pb1-x Bi1+x S3, P Vaqueiro and A Herlihy and M Elgaml and S Mukherjee and DA Keen and DJ Voneshen and AV Powell, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 37598-37610 (2025). (DOI: 10.1021/jacs.5c12526) (abstract)
Investigating the effects of graphene coatings on the mechanical properties of NiTi shape memory alloys: A molecular dynamics study, X Zhu and PL Wang and HT Wan and XK Zheng and LL Chu and G Dui, JOURNAL OF ALLOYS AND COMPOUNDS, 1042, 184079 (2025). (DOI: 10.1016/j.jallcom.2025.184079) (abstract)
Machine learning potential-based study of irradiation defect evolution in U-Mo-Nb ternary alloys, SD Xia and J Zhu and WG Liu and WJ Li and D Sun and XK Chen and XJ Wu, AIP ADVANCES, 15, 105115 (2025). (DOI: 10.1063/5.0297224) (abstract)
Conformation and Aggregation Behavior of Homopolymers in Binary Mixed Solvents: Coarse-grained Molecular Dynamics Simulations, ZY Wang and XY Li and Z Wang and YH Yin and R Jiang and PF Zhang and BH Li, ACTA POLYMERICA SINICA, 56 (2025). (DOI: 10.11777/j.issn1000-3304.2025.25056) (abstract)
Asymmetrical defect sink behavior of HCP/BCC Zr/Nb multilayer interfaces: Bubble-denuded zones at Nb layers, N Daghbouj and HS Sen and M Bensalem and J Duchon and B Li and M Karlík and F Ge and V Krsjak and P Bábor and MO Liedke and M Butterling and A Wagner and B Karasulu and T Polcar, ACTA MATERIALIA, 301, 121579 (2025). (DOI: 10.1016/j.actamat.2025.121579) (abstract)
Ionic Liquid Electrolyte Suppresses Deep Sodiation in Nb4P2S21/Mo2CT x Enabling Transition from Mixed-Voltage to Pure High-Voltage Operation for Sodium-Ion Battery Cathodes, H Li and L Zheng and ZQ Liao and V Mazanek and QL Wei and T Hartman and S Ashtiani and B Wu and Z Sofer, ACS APPLIED MATERIALS & INTERFACES, 17, 57392-57402 (2025). (DOI: 10.1021/acsami.5c10976) (abstract)
Twisted bilayer Ice as a new class of hydrogen-bonding moiré materials, LY Wang and J Jiang and SY Liu and SY Lin and JJ Yan and YB Zhu and J Xia and RJ Wang and CY Wang and C Tang and XC Zeng, NATURE COMMUNICATIONS, 16, 8762 (2025). (DOI: 10.1038/s41467-025-63833-0) (abstract)
Ultratough and ultrastiff elastomers formed by inorganic ionic molecular linkers, YH Sang and WF Fang and KR Kong and HH Pan and YT Guo and XY He and X Yu and SF Song and RK Tang and ZM Liu, MATTER, 8, 102193 (2025). (DOI: 10.1016/j.matt.2025.102193) (abstract)
Approaching highly stable optoelectronic device operation at elevated temperature by locking backbone torsion of conjugated polymers, ZQ Cao and ZF Li and A Awada and SA Tolba and M Mooney and YY Wang and YC Chiu and S Rondeau-Gagne and WJ Xia and XD Gu, MATTER, 8, 102195 (2025). (DOI: 10.1016/j.matt.2025.102195) (abstract)
How Surface Functionalization Controls Confined Electrolyte Structure and Dynamics at Graphene Interfaces, LTM Hess and NPT Nguyen and AH Dee and AK Gupta and Z Kwon and SW Yue, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 10864-10872 (2025). (DOI: 10.1021/acs.jpcb.5c04964) (abstract)
Importance of localized dilatation and distensibility in identifying determinants of thoracic aortic aneurysm with neural operators, DS Li and S Goswami and QY Cao and V Oommen and R Assi and JD Humphrey and GE Karniadakis, PLOS COMPUTATIONAL BIOLOGY, 21, e1013550 (2025). (DOI: 10.1371/journal.pcbi.1013550) (abstract)
Proton exchange membranes with oriented ion channels for enhanced conductivity, BR Lu and HY Ma and ZF Deng and J Lin and ZR Lu and TX Jin and SX Zhai and JH Li and P Sheng and Q Ye and H Jin, CHEMICAL ENGINEERING JOURNAL, 524, 168852 (2025). (DOI: 10.1016/j.cej.2025.168852) (abstract)
The Fracture Behavior under Stretching Process and Transport Properties of GaAs Nanowires, XH Yu and ZD Jin, SEMICONDUCTORS, 59, 1035-1048 (2025). (DOI: 10.1134/S1063782625602602) (abstract)
Molecular insight into hydrogen bulk nanobubbles with external static electric fields, JP Yuan and SD Wang and HQ Wei and GQ Shu and JY Pan, PHYSICS OF FLUIDS, 37, 102010 (2025). (DOI: 10.1063/5.0293964) (abstract)
Kinetic modeling of dense gas flow with realistic potential, ZM Huang and L Wu, PHYSICS OF FLUIDS, 37, 107130 (2025). (DOI: 10.1063/5.0298834) (abstract)
Mean force emission theory for classical bremsstrahlung in electron-ion plasmas, JP Kinney and HJ Lefevre and CC Kuranz and SD Baalrud, PHYSICS OF PLASMAS, 32, 103301 (2025). (DOI: 10.1063/5.0281660) (abstract)
Phase transitions of oscillating droplets on horizontally vibrating substrates, KL Ng and LH Carnevale and M Klamka and P Deuar and T Bobinski and PE Theodorakis, PHYSICS OF FLUIDS, 37, 104112 (2025). (DOI: 10.1063/5.0296080) (abstract)
Role of Nanobubble Cavitation in Triggering Drug Release from Boron- Nitride and Carbon Nanocapsules and Their Diffusion for Drug Delivery Applications: A Molecular Dynamics Study, F Heydarian and SR Moghadam and M Ghasemi and E Saniei and S Rezaee and E Kadivar and O el Moctar, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 26, 9582 (2025). (DOI: 10.3390/ijms26199582) (abstract)
Electron-phonon coupling in polycrystalline silicon, WX Liu and X Xiang and YG Zhou, PHYSICAL REVIEW B, 112, 155301 (2025). (DOI: 10.1103/b1ry-rnqz) (abstract)
Fracture characteristics of h-BN reinforced HDPE nanocomposite: experimental and atomistic modelling, K Kumar and SP Harsha and A Parashar, PHYSICA SCRIPTA, 100, 105950 (2025). (DOI: 10.1088/1402-4896/ae116f) (abstract)
Unlocking anisotropic plasticity in γ-TiAl with an atomic scale simulation: From metastable BCC states to hierarchical twinning, JQ Shi and XL Guo and H Li and LL Li and RH Yin and XL Wang and SF Xu and JJ Lu and J Wang and SW Feng and B Zhao and TF Cao and XL Fan, NANO RESEARCH, 18, 94907894 (2025). (DOI: 10.26599/NR.2025.94907894) (abstract)
Fe layer thickness driven evolution of magnetic states in Gd/Fe multilayers, S Ghosh and R Raj and S Mukherjee and C Mondal and M Gupta and VR Reddy, PHYSICAL REVIEW B, 112, 134406 (2025). (DOI: 10.1103/11bg-nzl8) (abstract)
Shock wave bending around a dusty plasma void, S Sharma and R Wani and P Srivastav and M Sharma and S Bose and S Tiwari and A Sen, PHYSICS OF PLASMAS, 32, 103705 (2025). (DOI: 10.1063/5.0292320) (abstract)
Accurate Modeling of PEM Fuel Cell With Sensitivity Analysis Using Mirage Search Optimization Algorithm, MR Hadhoud and HM Hasanien and CY Sun and AH Yakout, FUEL CELLS, 25, e70025 (2025). (DOI: 10.1002/fuce.70025) (abstract)
Effect of Al2O3/SiO2 Ratio on the Structure and Tensile Strength of Glass Fiber by Experiment and Molecular Dynamics Simulation, JF Kang and ZZ Xu and SY Yang and ZY Kang and WK Gao and Y Cao and ZY Tang and YY Li and YL Yue, JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, 40, 1251-1261 (2025). (DOI: 10.1007/s11595-025-3164-y) (abstract)
Machine-Learning Accelerated Discovery of High-Performance Thermal Switch in Two-dimensional Materials Considering High-order Anharmonicity, J Sun and H Meng and RL Guo and L Cheng and YH Shen and XL Zhang, CHINESE PHYSICS LETTERS, 42, 110701 (2025). (DOI: 10.1088/0256-307X/42/11/110701) (abstract)
XRDlicious: an interactive web-based platform for online calculation of diffraction patterns and radial distribution functions from crystal structures, M Lebeda and J Drahokoupil and P Vertát and S Svoboda and V Smola and U Ahmed and P Vlcák, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 58, 1810-1816 (2025). (DOI: 10.1107/S1600576725005370) (abstract)
A reference material for X-ray diffraction line profile analysis, P Scardi and M D'Incau and MA Malagutti and MW Terban and B Hinrichsen and AN Fitch, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 58, 1764-1777 (2025). (DOI: 10.1107/S1600576725006946) (abstract)
Molecular Dynamics Study of Alumina Nanoparticles' Effects on Silicon Bicrystal Amorphization at Varying Temperatures and External Shear Stresses, A Sabetghadam-Isfahani and M Silani and M Javanbakht and MM Aghdam, IRANIAN JOURNAL OF CHEMISTRY & CHEMICAL ENGINEERING- INTERNATIONAL ENGLISH EDITION, 44 (2025). (DOI: 10.30492/ijcce.2025.2056507.7054) (abstract)
Molecular Dynamics Study of the H2-CO2-H2O Mixture Flow Through Silica, K Wang and RB Han and Q Sun, SPE JOURNAL, 30, 6496-6510 (2025). (abstract)
Mechanisms of Shale Oil Occurrence at the Nanoscale: A Molecular Dynamics Study, PX Xu and F Yang and H Zheng and N Kang and SJ Nie, SPE JOURNAL, 30, 6443-6456 (2025). (abstract)
Utilization of waste ceramics for high-performance thermal insulation materials with optimized compressive strength, HH Ma and H Zhang and RW Li, JOURNAL OF CERAMIC PROCESSING RESEARCH, 26, 834-838 (2025). (DOI: 10.36410/jcpr.2025.26.5.834) (abstract)
Toward machine learning interatomic potentials for modeling uranium mononitride, L Alzate-Vargas and KN Subedi and N Lubbers and MWD Cooper and RM Tutchton and T Gibson and RA Messerly, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 6, 035064 (2025). (DOI: 10.1088/2632-2153/ae0242) (abstract)
Molecular dynamics modeling and spectroscopic property prediction of V-type nerve agents for safe handling, K Antonios and C Michail, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 39, 87 (2025). (DOI: 10.1007/s10822-025-00668-3) (abstract)
Machine Learning-Assisted Multi-Target Coarse-Graining Strategy for Polystyrene, JX Zhang and HX Guo, MACROMOLECULAR RAPID COMMUNICATIONS (2025). (DOI: 10.1002/marc.202500558) (abstract)
Swarm Intelligence for Software Effort Estimation: An Empirical Study, FZ Laboudi and K Menghour and L Souici-Meslati, INTERNATIONAL JOURNAL OF SOFTWARE ENGINEERING AND KNOWLEDGE ENGINEERING, 35, 1685-1712 (2025). (DOI: 10.1142/S0218194025500482) (abstract)
How Dissolved Gas and High-Intensity Ultrasound Are Coupled to Affect Bubble Cavitation, JH Hu and YB Zhou and BY Ye and J Li and XR Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 10584-10594 (2025). (DOI: 10.1021/acs.jpcb.5c05717) (abstract)
Nanoconfinement and Interface Effects on Calcium Phosphate Aggregation within a 2D Nanochannel: Insights from Deep-Learning Molecular Dynamics, T Xia and RT Ma and JY Li and H Liu and HB Yi, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 10417-10428 (2025). (DOI: 10.1021/acs.jpcb.5c04375) (abstract)
Phase Stability and Transformations in Lead Mixed Halide Perovskites from Machine Learning Force Fields, X Liang and J Klarbring and A Walsh, CHEMISTRY OF MATERIALS, 37, 9392-9405 (2025). (DOI: 10.1021/acs.chemmater.5c01730) (abstract)
Slow Transition Processes to Chemisorption on Oxide Surfaces Discriminate Vapor Aliphatic Carboxylic Acid Homologues, WJ Lei and T Hosomi and S Nekita and Y Tsuji and H Honda and JY Liu and W Tanaka and T Takahashi and T Okuyama and S Hata and T Yanagida, ACS SENSORS, 10, 9276-9284 (2025). (DOI: 10.1021/acssensors.5c01289) (abstract)
Machine learning of the anomalous diffusion of branched polymers in crosslinked networks, U Gürel and T Leenstra and A Giuntoli, SOFT MATTER, 21, 7984-7995 (2025). (DOI: 10.1039/d5sm00851d) (abstract)
Unveiling temperature-driven deformation mechanisms in AuPt20 nano- polycrystalline alloys through integrated molecular dynamics and experimental analysis, PT Li and RH Zhang and YT Song and ZY Ding and N Jin and MY Hu and Y Liu and R Hu, MATERIALS TODAY COMMUNICATIONS, 49, 113962 (2025). (DOI: 10.1016/j.mtcomm.2025.113962) (abstract)
Effects of Knotting on the Collapse of Active Ring Polymers, D Breoni and E Locatelli and L Tubiana, MACROMOLECULES, 58, 10677-10685 (2025). (DOI: 10.1021/acs.macromol.5c02097) (abstract)
Hydrogen embrittlement behaviour of SA508Gr.1 steels with different microstructures, JY Liu and YH Wang and YX Gu and Y Hai and FS Du, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 947, 149193 (2025). (DOI: 10.1016/j.msea.2025.149193) (abstract)
Grain-boundary engineering driven high-performance Bi-Sb-Te bulk thermoelectric materials fabricated by gas atomization and hot extrusion, AJ Mao and XY Xiao and XY Mao and ZL Wang and K Miura and T Onda and ZC Chen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 39, 1998-2008 (2025). (DOI: 10.1016/j.jmrt.2025.09.252) (abstract)
N2 adsorption mechanism in shale nanopores and limitations of BET theory explored through experiment and molecular simulation, YJ Zhang and GH Chen and F Wang and SF Lu and Y Li and SM Guo and NW Zhou and WB Li and PF Zhang, SCIENTIFIC REPORTS, 15, 33864 (2025). (DOI: 10.1038/s41598-025-04751-5) (abstract)
Thermodynamics and dynamical properties of zinc selenide nanostructure through molecular dynamics using temperature as a variable parameter, AA Faremi and OE Ogunniyi and AO Salau and SO Adigbo and E Lawan and OV Osatimehin and AH Olabintan and PA Olubambi, CASE STUDIES IN THERMAL ENGINEERING, 75, 107146 (2025). (DOI: 10.1016/j.csite.2025.107146) (abstract)
Full-cycle device-scale simulations of memory materials with a tailored atomic-cluster-expansion potential, YX Zhou and DFT du Toit and SR Elliott and W Zhang and VL Deringer, NATURE COMMUNICATIONS, 16, 8688 (2025). (DOI: 10.1038/s41467-025-63732-4) (abstract)
Atomic insights from molecular dynamics simulations into microstructure-dependent mechanical properties in Zr-based bulk metallic glass composites fabricated by LPBF, ZX Chang and GL Yao and YQ Ge, JOURNAL OF ALLOYS AND COMPOUNDS, 1042, 184073 (2025). (DOI: 10.1016/j.jallcom.2025.184073) (abstract)
StyleForge: Enhancing Text-to-Image Synthesis for Any Artistic Styles with Dual Binding, J Park and B Ko and M Kang and H Jang, APPLIED SCIENCES-BASEL, 15, 10623 (2025). (DOI: 10.3390/app151910623) (abstract)
Post-Irradiation Annealing of Bi Ion Tracks in Si3N4: In-Situ and Ex- Situ Transmission Electron Microscopy Study, A Ibrayeva and J O'Connell and R Rymzhanov and AJ van Vuuren and V Skuratov, CRYSTALS, 15, 852 (2025). (DOI: 10.3390/cryst15100852) (abstract)
Proportional clustering-based undersampling for imbalanced data classification, CS Zhang and ZR Shi and WW Lu and Z Jin and S Feng and ML Xu, KNOWLEDGE AND INFORMATION SYSTEMS, 67, 12299-12333 (2025). (DOI: 10.1007/s10115-025-02593-1) (abstract)
Atomistic insights into high-rate compression mechanics of Al-graphene composites, Q Yu and SM Fan and MJ Peng and XY Ning and MN Li, JOURNAL OF MATERIALS SCIENCE, 60, 18854-18868 (2025). (DOI: 10.1007/s10853-025-11564-4) (abstract)
Molecular Dynamics Simulations and Their Novel Applications in Drug Delivery for Cancer Treatment: A Review, B Sarac and S Yücer and F Ciftci and M Ghorbanpour and EA Ozerol, ANNALS OF BIOMEDICAL ENGINEERING, 53, 3254-3284 (2025). (DOI: 10.1007/s10439-025-03864-2) (abstract)
A molecular dynamics study on kaolinite-water-CMC mixture for 3D printing applications, RF Di and A Lushnikova and O Ple, MATERIALS AND STRUCTURES, 58, 268 (2025). (DOI: 10.1617/s11527-025-02788-6) (abstract)
Deterioration Behavior of Steel Passivation Films in a Nano Perspective: Effect of Shear Stress, SR Wu and YH Wang and CB Liu and DS Hou and XM Zhou and MH Wang, LANGMUIR, 41, 26738-26750 (2025). (DOI: 10.1021/acs.langmuir.5c03130) (abstract)
Insights into Ionic Diffusion in C-S-H Gel Pore from Molecular Dynamics Simulations: Spatial Distributions, Energy Barriers, and Structural Descriptor, WQ Chen and K Gong, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 10550-10567 (2025). (DOI: 10.1021/acs.jpcb.5c04534) (abstract)
Anisotropic Interlayer Potentials in C3N/Graphene and C3N/h-BN Heterostructures, H Yang and B Hu and WW Jiang and BZ Wu and WG Ouyang, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 18250-18260 (2025). (DOI: 10.1021/acs.jpcc.5c04138) (abstract)
Star-Like Thermoresponsive Microgels as an Emerging Class of Soft Nanocolloids, E Ballin and F Brasili and T Papetti and J Vialetto and M Sztucki and S Sennato and M Laurati and E Zaccarelli, ACS NANO, 19, 35447-35458 (2025). (DOI: 10.1021/acsnano.5c08174) (abstract)
Unveiling the Lithium-Ion Transport Mechanism in Li2ZrCl6 Solid-State Electrolyte via Deep Learning-Accelerated Molecular Dynamics Simulations, HZ Guo and V Koverga and SC Selvaraj and AT Ngo, ACS APPLIED ENERGY MATERIALS, 8, 14773-14790 (2025). (DOI: 10.1021/acsaem.5c02491) (abstract)
Temperature anomaly of the VSi and VC vacancy spin coherence time in 4H-SiC, P Chrostoski and II Onwosi and DH Santamore, PHYSICAL REVIEW B, 112, 094117 (2025). (DOI: 10.1103/jwn5-p7rg) (abstract)
Atomic-resolution imaging reveals nucleus-free crystallization in two- dimensional amorphous ice on graphite, ZF Yuan and Y Tian and BZ Tang and TC Liang and CH Lo and ZX Yan and D Guan and JD Guo and EG Wang and Y Jiang and LM Xu, NATURE COMMUNICATIONS, 16, 8628 (2025). (DOI: 10.1038/s41467-025-63664-z) (abstract)
Nanotetrapods promote polymer flow through confinement induced packing frustration, J Sarkar and SMB Gautham and F Ali and M Madhusudanan and H Yadav and A Datta and TK Patra and S Chandran and M Chowdhury, NATURE COMMUNICATIONS, 16, 8550 (2025). (DOI: 10.1038/s41467-025-63555-3) (abstract)
A rationally designed scalable thin film nanocomposite cation exchange membrane for precise lithium extraction, YR Feng and YF Zhu and WQ Chen and XC Huang and XT Weng and MD Meyer and TH Chen and YM Liu and Z He and CH Hou and KC Zuo and NY Yip and K Gong and J Lou and QL Li, NATURE COMMUNICATIONS, 16, 8618 (2025). (DOI: 10.1038/s41467-025-63660-3) (abstract)
The impact of initial defects, ion coupling mechanisms, and coating treatments on the erosion resistance of geopolymer repair materials: An analysis based on molecular dynamics simulations, B Jiang and YS Li and T Guo and L Qin and SL Yongzong and C Wang and YH Ji and YM Tu and G Sas, JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 13, 119437 (2025). (DOI: 10.1016/j.jece.2025.119437) (abstract)
Mechanical properties of trigraphene nanosheets: Dimension, temperature, defects, and multi-layer effects in armchair and zigzag configurations, W Li and L Su, DIAMOND AND RELATED MATERIALS, 159, 112843 (2025). (DOI: 10.1016/j.diamond.2025.112843) (abstract)
Ion selectivity in uncharged tapered nanoslits through heterogeneous water polarization, TE Veenstra and G Campos-Villalobos and G Giunta and R van Roij and M Dijkstra, JOURNAL OF CHEMICAL PHYSICS, 163, 124903 (2025). (DOI: 10.1063/5.0282476) (abstract)
Dynamic correlations in a polar fluid: Confronting stochastic density functional theory to simulations, S Varghese and P Illien and B Rotenberg, JOURNAL OF CHEMICAL PHYSICS, 163, 124107 (2025). (DOI: 10.1063/5.0292306) (abstract)
Investigating reactive oxygen species triggered damage to cell teichoic acid via molecular dynamics, WK Tang and QY Chen and DF Liu and LL Zhang and MM Ding, JOURNAL OF CHEMICAL PHYSICS, 163, 125102 (2025). (DOI: 10.1063/5.0285004) (abstract)
Structure and adsorption properties of Cu-Au nanoparticles in harsh reactive environments, AA Mikhailova and AP Maltsev and PCD Mendes and FB Zamudio and AR Oganov and SM Kozlov, JOURNAL OF CHEMICAL PHYSICS, 163, 124302 (2025). (DOI: 10.1063/5.0288099) (abstract)
Advanced Langevin thermostats: Properties, extensions to rheology, and a lean momentum-conserving approach, S Agarwal and SV Sukhomlinov and M Honecker and MH Müser, JOURNAL OF CHEMICAL PHYSICS, 163, 124110 (2025). (DOI: 10.1063/5.0286750) (abstract)
Molecular dynamics investigation of polymer-decorated nanoparticles with co-nonsolvent: Structural transitions from isotropic layers to heterogeneous patches, CW Li and H Merlitz and JU Sommer, JOURNAL OF CHEMICAL PHYSICS, 163, 124902 (2025). (DOI: 10.1063/5.0295227) (abstract)
Effect of Ni concentration on the spallation behavior of CoCrFeMnNi high entropy alloy via atomistic simulation, HJ Pei and PY Chen and P Wang, JOURNAL OF APPLIED PHYSICS, 138, 125902 (2025). (DOI: 10.1063/5.0289231) (abstract)
Evaluating the use of a machine learning simulator for structure- property prediction: A case study on disordered elastic networks, SN Salman and SA Shteingolts and R Levie and D Mendels, JOURNAL OF CHEMICAL PHYSICS, 163, 124115 (2025). (DOI: 10.1063/5.0282871) (abstract)
Study on thermal stability of black phosphorene nanotubes, XJ Tan and ZX Ruan and TW Fan and KW Zhang, PHYSICA B-CONDENSED MATTER, 717, 417846 (2025). (DOI: 10.1016/j.physb.2025.417846) (abstract)
Exploration of Amorphous V2O5 as Cathode for Magnesium Batteries, V Choyal and D Dey and GS Gautam, SMALL, 21 (2025). (DOI: 10.1002/smll.202505851) (abstract)
Robust Artificial Spider Silk via Synergistic Cross-Linking of Slide- Ring and Covalent Bonds, GK Mei and ZH Su and N Liu and JL Qu and X Liu and D Qian and X Zhou and ZF Liu, MACROMOLECULES, 58, 10738-10751 (2025). (DOI: 10.1021/acs.macromol.5c02101) (abstract)
Bottom-up Coarse-Grained Models of Asymmetric Membranes, A Majumder and PG Sahrmann and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 10333-10342 (2025). (DOI: 10.1021/acs.jpcb.5c04855) (abstract)
The graphene formation via flash Joule heating: The effect of cooling rate, MF Zhang and DK Hong and T Xu and Y Zhang and MY Sun and CB Wang, ENERGY, 337, 138673 (2025). (DOI: 10.1016/j.energy.2025.138673) (abstract)
Hierarchical nanoporous-based design strategy towards ductile ceramics with excellent strain hardening capability, ZC Chen and WH Li and O Ola and LX Feng and XQ Zhang and YW Zhang and XH Yao, INTERNATIONAL JOURNAL OF PLASTICITY, 194, 104487 (2025). (DOI: 10.1016/j.ijplas.2025.104487) (abstract)
Atomistic insights into the effect of bacterial cellulose and water content on the mechanical properties of the bacterial cellulose/polyvinyl alcohol (BC/PVA) composite hydrogel, ZH Li and QQ Zhang and JM Zhu and W Xu and B Gong and J Lin, MECHANICS OF MATERIALS, 211, 105494 (2025). (DOI: 10.1016/j.mechmat.2025.105494) (abstract)
Enhanced dynamic mechanical properties of Cr26Mn20Fe20Co20Ni14 high entropy alloy through Cr-rich precipitates, YX Liang and J Ling and W Guo and Y Shu and XQ Zhang and M Tang and S Wu and XZ Zhong and J Tu and L Jing, JOURNAL OF ALLOYS AND COMPOUNDS, 1042, 183990 (2025). (DOI: 10.1016/j.jallcom.2025.183990) (abstract)
Dislocation/void interactions: Comparing a multi-principal element alloy with its constituent pure metal, A Raj and WS Ji and SZ Xu, JOURNAL OF ALLOYS AND COMPOUNDS, 1042, 183923 (2025). (DOI: 10.1016/j.jallcom.2025.183923) (abstract)
Atomic-scale cocoonlike interfacial segregation stabilizes the nanoprecipitates in a dilute Mg-Mn-Al-Ca-Ce alloy, ZM Hua and SL Wu and M Zha and YL Zhu and ZT Hu and P Chen and XY Xu and S Li and C Wang and SB Jin and U Ramamurty and HY Wang, ACTA MATERIALIA, 301, 121572 (2025). (DOI: 10.1016/j.actamat.2025.121572) (abstract)
Assessing accelerated reaction network exploration with ChemTraYzer-TAD and PESmapping, F Schmalz and EL Mudimu and I Chair and WA Kopp and K Leonhard, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1254, 115461 (2025). (DOI: 10.1016/j.comptc.2025.115461) (abstract)
Molecular Mechanisms of Silicone Network Formation: Bridging Scales from Curing Reactions to Percolation and Entanglement Analyses, P Puhlmann and D Zahn, POLYMERS, 17, 2619 (2025). (DOI: 10.3390/polym17192619) (abstract)
The Impact of Hydrogen Charging Time on Microstructural Alterations in Pipeline Low-Carbon Ferrite-Pearlite Steel, V Dyakova and B Yanachkov and K Valuiska and Y Mourdjeva and R Krastev and T Simeonova and K Kolev and R Lazarova and I Katzarov, METALS, 15, 1079 (2025). (DOI: 10.3390/met15101079) (abstract)
Physicochemical Properties and Structure of FLiBeTh Salts: Insights from Machine Learning Accelerated Molecular Dynamics Simulations, Y Yin and WS Liang and SY Shui and WT Zhou and DZ Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 10429-10439 (2025). (DOI: 10.1021/acs.jpcb.5c04764) (abstract)
Probing Functionalized Cellulose/Polypropylene Interfacial Properties at the Molecular Scale, YX Wang and A Kiziltas and P Blanchard and TR Walsh, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 13, 16325-16334 (2025). (DOI: 10.1021/acssuschemeng.5c04795) (abstract)
Maintaining Shell Disorder with Kinked or Branched Ligands Stabilizes Apolar Nanoparticles, TV Knapp and S Dodange and D Monego and CM Briones and D Hero and BJ Niebuur and M Gallei and T Kraus and A Widmer- Cooper, ACS NANO, 19, 35127-35140 (2025). (DOI: 10.1021/acsnano.5c12697) (abstract)
Surface-Dependent Interfacial Concentration of Oxygen Confined within Pd Interlayers: Molecular Dynamics with a Neural Network Potential, FC Huan and F Shi and GY Luo and X Pan and JN Zheng and JG Wang, ACS APPLIED MATERIALS & INTERFACES, 17, 56649-56660 (2025). (DOI: 10.1021/acsami.5c15915) (abstract)
Coherent phonon flatband generated in GaAs/AlAs superlattices via layer-selective optical pumping, ZF Ye and TD Frazer and HR Cui and X Jia and F He and TF Ma and S March and SR Bank and KJ Harmon and Z Zhang and J Ravnik and M Sander and YP Deng and R Mankowsky and H Lemke and HD Wen and SO Hruszkewycz and S Gerber and Y Wang and YG Wang and Y Cao, NATURE COMMUNICATIONS, 16, 8436 (2025). (DOI: 10.1038/s41467-025-62817-4) (abstract)
Improving Aqueous Metal Salt Interactions Using Machine-Learned Interatomic Potentials, FV Olowookere and CH Turner, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 10407-10416 (2025). (DOI: 10.1021/acs.jpcb.5c04022) (abstract)
Effect of extreme hydrostatic pressure on ion diffusion in polymer electrolytes: Emergence of glass-transition pressure, ZX Zhang and WF Zou and YK Zhao and SZ Zhu and TF Li, EXTREME MECHANICS LETTERS, 80, 102409 (2025). (DOI: 10.1016/j.eml.2025.102409) (abstract)
Hydrolytic degradation and property aging in highly crosslinked cyanate ester resins: A computational study, YK Bai and G Kikugawa and N Kishimoto, POLYMER DEGRADATION AND STABILITY, 242, 111685 (2025). (DOI: 10.1016/j.polymdegradstab.2025.111685) (abstract)
Nanoindentation simulations for copper and tungsten with adaptive- precision potentials, DI Jülich and M Mrovec and R Drautz and G Sutmann, PHYSICAL REVIEW MATERIALS, 9, 093805 (2025). (DOI: 10.1103/2lkd-l6gt) (abstract)
Growth rate, defect formation, and interface temperature in the solidification of pure metals: a comparative study of Ni, Cu, Al and Ag, HY Zhang and LJ Dong and YL Shi and YK Zhu, MOLECULAR SIMULATION, 51, 1008-1019 (2025). (DOI: 10.1080/08927022.2025.2564750) (abstract)
Microstructure evolution of carbon doped Ta-W-Hf alloy by hot forging and annealing, R Bai and S Zhang and L Huang and H Liu and F Wang and XM Cai and MX Xia and R Sun and H Wang and P Hu and W Zhang, MATERIALS CHARACTERIZATION, 229, 115588 (2025). (DOI: 10.1016/j.matchar.2025.115588) (abstract)
Thermal Transport in a 2D Amorphous Material, YX Wang and NJ Liang and XX Zhang and WJ Yan and HY He and A Fiorentino and XW Tao and A Li and FW Yang and BX Li and TH Liu and J Zhu and W Zhou and W Wang and S Baroni and L Zhou and B Song, PHYSICAL REVIEW X, 15, 031077 (2025). (DOI: 10.1103/fjww-9pm3) (abstract)
The influence of sodium oxide and temperature on the atomic structure and mechanical properties of silicate glasses: A molecular dynamics and Brillouin light scattering study, H Jabraoui and T Charpentier and JM Delaye and Y Vaills, ACTA MATERIALIA, 301, 121565 (2025). (DOI: 10.1016/j.actamat.2025.121565) (abstract)
Interfacial and nanoconfinement effects on electric field-driven chloride migration in C-(A)-S-H nanopores, SJ Li and QY Tang and XF Meng and ZX Du and MH Wang and Y Zhang and P Wang and DS Hou and YN Zhang, CASE STUDIES IN CONSTRUCTION MATERIALS, 23, e05344 (2025). (DOI: 10.1016/j.cscm.2025.e05344) (abstract)
Molecular dynamics of grain boundaries on the evolution behavior of irradiation defects in austenitic steels, MJ Li and SY Jiang and YX Yang and ZF Tong, COMPUTATIONAL MATERIALS SCIENCE, 259, 114133 (2025). (DOI: 10.1016/j.commatsci.2025.114133) (abstract)
Molecular dynamics studies of the structural and transport properties of CaO-Al2O3-SiO2 melts: Comparing the accuracy of the empirical force fields, H Verbeeck and I Bellemans and D Lamoen and N Moelans, COMPUTATIONAL MATERIALS SCIENCE, 259, 114150 (2025). (DOI: 10.1016/j.commatsci.2025.114150) (abstract)
Role of graphene depth in governing friction and deformation in AlCrFeCuNi high-entropy alloy, DQ Doan and DT Truong and VH Nguyen, MATERIALS TODAY COMMUNICATIONS, 48, 113698 (2025). (DOI: 10.1016/j.mtcomm.2025.113698) (abstract)
FUZZY CLUSTERING-BASED HYBRID MODEL PROPOSAL ON LOCATION SELECTION FOR DISASTER STATIONS, FÖ Koçoglu and S Esnaf, JOURNAL OF INDUSTRIAL AND MANAGEMENT OPTIMIZATION, 21, 6632-6656 (2025). (DOI: 10.3934/jimo.2025143) (abstract)
Fast and Fourier features for transfer learning of interatomic potentials, P Novelli and G Meanti and PJ Buigues and L Rosasco and M Parrinello and M Pontil and L Bonati, NPJ COMPUTATIONAL MATERIALS, 11, 293 (2025). (DOI: 10.1038/s41524-025-01779-z) (abstract)
Are Hemilabile Metal-Organic Frameworks Overlooked as Promising Water- Stable Adsorbents? Elucidating Their Physical and Hydrolytic Properties Using Machine-Learned Potentials, YF Yue and AS Palakkal and ND Loh and JW Jiang, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 36180-36196 (2025). (DOI: 10.1021/jacs.5c07377) (abstract)
Anomalous Temperature-Dependent Thermal Transport in Crystalline Polyethylene Driven by Strong Anharmonicity, SH Li and P Dollfus and J Saint-Martin and D Romanin, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 10210-10215 (2025). (DOI: 10.1021/acs.jpclett.5c02084) (abstract)
Fundamental of CO2 Adsorption and Diffusion in Subnanoporous Materials: Application to CALF-20, ADF Goncalves and EP Lyra and SR Chavan and PL Llewellyn and LFM Franco and Y Magnin, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 18190-18199 (2025). (DOI: 10.1021/acs.jpcc.5c03130) (abstract)
Modeling the Nonradiative Decay of Cyclooctatetrathiophene in Solution and Crystal Phases Using Machine Learning, L Wang and JB Li, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 9300-9308 (2025). (DOI: 10.1021/acs.jctc.5c01136) (abstract)
Thermoelectric Optimization and Quantum-to-Classical Crossover in Gate- Controlled Two-Dimensional Semiconducting Nanojunctions, YC Chen and YC Chang, ACS NANO, 19, 34906-34917 (2025). (DOI: 10.1021/acsnano.5c10790) (abstract)
The pyrolysis of polyimide and epoxy resin by the ReaxFF molecular dynamics simulation, YZ Du and J Li and N Wen and Z Zhang and D Song, JOURNAL OF MOLECULAR MODELING, 31, 279 (2025). (DOI: 10.1007/s00894-025-06492-8) (abstract)
Exact Large-Scale Correlations in Diffusive Systems with General Interactions, A Grabsch and D Venturelli and O Benichou, PHYSICAL REVIEW LETTERS, 135, 137102 (2025). (DOI: 10.1103/gwdh-3vqm) (abstract)
A Theoretical Study on Friction of Macroscale Patterned Surfaces: Implications for Scaling Up Superlubricity, VH Ho and MM Gianetti and A Uluca and AD Sinnott and B Haugen and GLW Cross and AS de Wijn, ACS APPLIED MATERIALS & INTERFACES, 17, 56661-56671 (2025). (DOI: 10.1021/acsami.5c16288) (abstract)
Supramolecular chirality largely modulates chemical doping of conjugated polymers, Z Xu and S Saiev and PS Qian and Y Nabei and ZM Wang and JM Rinehart and AM Österholm and AL Jones and JH Lee and C Hwang and SQ Wang and R Sun and D Shin and S Jeon and KE Elangovan and J Vura-Weis and V Coropceanu and J Rodriguez-López and JR Reynolds and DL Sun and JL Bredas and Y Diao, NATURE COMMUNICATIONS, 16, 8381 (2025). (DOI: 10.1038/s41467-025-62915-3) (abstract)
Persistent homology elucidates hierarchical structures responsible for mechanical properties in covalent amorphous solids, E Minamitani and T Nakamura and I Obayashi and H Mizuno, NATURE COMMUNICATIONS, 16, 8226 (2025). (DOI: 10.1038/s41467-025-63424-z) (abstract)
Molecular-resolution imaging of ice crystallized from liquid water by cryogenic liquid-cell TEM, JS Du and S Banik and H Chan and B Fritsch and Y Xia and AS Karakoti and A Hutzler and SKRS Sankaranarayanan and JJ De Yoreo, NATURE COMMUNICATIONS, 16, 8342 (2025). (DOI: 10.1038/s41467-025-62451-0) (abstract)
Switching between Topological Phases in Double Moire hBN-Graphene-hBN Heterostructure with Twist Angles, Renu and K Katin and M Muruganathan and R Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 18211-18221 (2025). (DOI: 10.1021/acs.jpcc.5c03591) (abstract)
Multiscale Analysis of Lubricating Grease: Molecular Self-Assembly, Shear Behavior, and Machine Learning-Assisted Viscosity Prediction, DJ Liu and JY Wang and ZL Liu and WJ Yuan and JJ Wei and F Chen, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 10603-10620 (2025). (DOI: 10.1021/acs.jpcb.5c05894) (abstract)
FRET-Integrated Polymer Brushes: What is the Most Sensitive Architecture for Probing Chain Conformation?, W van den Heuvel and H Merlitz and K Rymsha and QA Besford, MACROMOLECULES, 58, 10847-10855 (2025). (DOI: 10.1021/acs.macromol.5c02159) (abstract)
Interplay between hydrogen, temperature, and character angle on dissociated dislocation energies in Fe-Ni-Cr austenitic stainless steels, X Zhou and FD León-Cázares and AT Ta and C San Marchi, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 179, 151702 (2025). (DOI: 10.1016/j.ijhydene.2025.151702) (abstract)
Effect of overheating on the strength of single crystal superalloy DD6: Mechanism, simulation and prediction, DX Pan and XG Wang and RY Cui and C Jiang and XM Shan and D Mi and ZC Liu, MATERIALS CHARACTERIZATION, 229, 115577 (2025). (DOI: 10.1016/j.matchar.2025.115577) (abstract)
Electropolishing-enhanced corrosion resistance mechanisms of 316L stainless steel in semiconductor applications: Inclusion regulation, passive film optimization and aggressive microdroplet suppression, CR Ma and ZC Yang and XZ Jiang and P Zhou and Y Zhao and Y Hua and C Su and T Zhang and FH Wang, CORROSION SCIENCE, 257, 113347 (2025). (DOI: 10.1016/j.corsci.2025.113347) (abstract)
Corrosion-resistant TiZrNbTaW high-entropy alloy coatings for Ti anode polar plates of proton exchange membrane water electrolyzers, HW Zhao and R Gao and H Li and MY Ma and GX Chen and DM Zhu and MAC Berton and D Ning and A Weidenkaff and YL Li, CHEMICAL ENGINEERING JOURNAL, 523, 168835 (2025). (DOI: 10.1016/j.cej.2025.168835) (abstract)
Advances in Measurement and Simulation Methods of Thin Liquid Film Corrosion, YK Cai and Y Gao and YX Zhuang and S Wu and FY Chen and YM Jin and PR Zhu and L Qin and Y Su, MATERIALS, 18, 4479 (2025). (DOI: 10.3390/ma18194479) (abstract)
Peptide-Based Strategies Against Mycobacterium tuberculosis Covering Immunomodulation, Vaccines, Synergistic Therapy, and Nanodelivery, CA Roque-Borda and SK Vishwakarma and OJR Delgado and HLD Rodrigues and LMD Primo and IC Campos and TS De Lima and J Perdigao and FR Pavan, PHARMACEUTICALS, 18, 1440 (2025). (DOI: 10.3390/ph18101440) (abstract)
Dependence of shear behavior and interface evolution on modulation period of Cu/Ta nanofilms, KZ Xu and YQ Zhou and YX Chen and JG Xie and YH Gao and FL Zhu, JOURNAL OF MATERIALS SCIENCE, 60, 19370-19386 (2025). (DOI: 10.1007/s10853-025-11570-6) (abstract)
Ozone-Persulfate Coupled Oxidation Mechanism of Asphaltene and Resin in Heavy Petroleum Components Based on Reactive Force Field Potential, XX Liang and J Li and ZK Liu, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 10035-10048 (2025). (DOI: 10.1021/acs.jpcb.5c03143) (abstract)
Understanding reduction in the cooling capacity of evaporative cooling systems under low air pressure conditions: A molecular insight, ZJ Tian and YF Liu and YW Chen and C Song and DJ Wang, APPLIED THERMAL ENGINEERING, 280, 128404 (2025). (DOI: 10.1016/j.applthermaleng.2025.128404) (abstract)
Activation entropy of dislocation glide in body-centered cubic metals from atomistic simulations, A Allera and TD Swinburne and AM Goryaeva and B Bienvenu and F Ribeiro and M Perez and MC Marinica and D Rodney, NATURE COMMUNICATIONS, 16, 8367 (2025). (DOI: 10.1038/s41467-025-62390-w) (abstract)
Fracture resistance and splitting mechanism in aluminum alloy 5083-O at cryogenic temperatures, XX Li and F Yanagimoto and CJ Yu and S Uranaka and T Kawabata, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 165, 150769 (2025). (DOI: 10.1016/j.ijhydene.2025.150769) (abstract)
Vibrational Modes and Particle Rearrangements in Sheared Quasi-Two- Dimensional Complex Plasmas, Y Miao and A Ivlev and H Löwen and V Nosenko and H Huang and W Yang and HM Thomas and J Zhang and CR Du, PHYSICAL REVIEW LETTERS, 135, 135301 (2025). (DOI: 10.1103/6bjy-m2j4) (abstract)
Carrier Localization and Spontaneous Formation of Two-Dimensional Polarization Domain in Halide Perovskites, A Grieder and MC Andrade and H Takenaka and T Ogitsu and LZ Tan and Y Ping, PHYSICAL REVIEW LETTERS, 135, 136301 (2025). (DOI: 10.1103/4kyt- jj6w) (abstract)
A theoretical study on the effect of particle dispersion on cathode performance in solid-state batteries, FD Cúñez and R Elawadly and J Vazquez and QH Tu, JOURNAL OF ENERGY STORAGE, 136, 118412 (2025). (DOI: 10.1016/j.est.2025.118412) (abstract)
Atomistic mechanisms of oxidation and chlorine corrosion in Ni-based superalloys: The role of boron and light interstitial segregation, TD Dolezal and R Freitas and J Li, ACTA MATERIALIA, 301, 121556 (2025). (DOI: 10.1016/j.actamat.2025.121556) (abstract)
Elucidating Pt/C and ionomer aggregation dynamics in the manufacturing of fuel cell catalyst layers: a discrete element method approach, SB Vijayaraghavan and M Baldofski and AA Franco, JOURNAL OF POWER SOURCES, 658, 238238 (2025). (DOI: 10.1016/j.jpowsour.2025.238238) (abstract)
Hydrogen liquid-liquid transition from first principles and machine learning, G Tenti and B Jäckl and K Nakano and M Rupp and M Casula, PHYSICAL REVIEW B, 112, 104208 (2025). (DOI: 10.1103/pbrk-3zgd) (abstract)
Spontaneously oriented receding on superhydrophobic bundles for high- efficiency enrichment of airborne microdroplets, S Peng and PB Liang and MZ Wang and Z Li and HH Dong and XJ Zhang and A Hubao and S Zheng and YY Zhao, CHEMICAL ENGINEERING JOURNAL, 523, 168438 (2025). (DOI: 10.1016/j.cej.2025.168438) (abstract)
Biomolecular condensate microstructure is invariant to sequence-encoded molecular and macroscopic properties, DN Tan and D Aierken and PL Garcia and JA Joseph, SOFT MATTER, 21 (2025). (DOI: 10.1039/d5sm00740b) (abstract)
An efficient NURBS-based reconstruction approach to isogeometric analysis of triply periodic minimal surface structures, KD Nguyen and TV Duong and JH Lee and Y Bazilevs and H Nguyen-Xuan, ENGINEERING WITH COMPUTERS, 41, 4479-4509 (2025). (DOI: 10.1007/s00366-025-02206-z) (abstract)
Quantifying Size Effects on Thermal Transport in CsPbBr3 Nanocrystal Films, JY Park and D Chen and SR Li and Y Xia and BT Diroll and PJ Guo, NANO LETTERS, 25, 14286-14292 (2025). (DOI: 10.1021/acs.nanolett.5c03215) (abstract)
Radiation damage simulation of reactor pressure vessel material: A multi-scale approach, GS Chu and DD Chen and K Zou and X Lu, NUCLEAR ENGINEERING AND DESIGN, 445, 114415 (2025). (DOI: 10.1016/j.nucengdes.2025.114415) (abstract)
Strain gradient induced anomalous thermal conduction behavior in CsPbI3, YL Pang and CX Cui and YX Xue and JW Jiang, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 169, 109682 (2025). (DOI: 10.1016/j.icheatmasstransfer.2025.109682) (abstract)
Solvent Effects on the Mechanical Enhancement of Wet-Drawn Carbon Nanotube Assemblies, AK Xi and F Wang and QY Jiang and YL Zang and SM Zhao and KK Wang and Y Huang and KX Leu and RF Zhang, ACS NANO, 19, 34735-34744 (2025). (DOI: 10.1021/acsnano.5c09396) (abstract)
Calculating Free-Energy Differences Using an Average Force: A Tutorial for Adaptive Biasing Force Simulations, RA Talmazan and HH Fu and MC Zhou and J Henin and JC Gumbart and C Chipot, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 9913-9928 (2025). (DOI: 10.1021/acs.jpcb.5c04333) (abstract)
Hydrophobicity-Governed Protein Adsorption on Poly(ω-methoxyalkyl acrylate) Surfaces: A Coarse-Grained Molecular Dynamics Study, HOS Yadav and AT Kuo and S Urata and K Funahashi and Y Imamura and W Shinoda, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 10561-10573 (2025). (DOI: 10.1021/acs.jctc.5c01218) (abstract)
Role of pre-existing dislocation network on the shock responses of single crystal tantalum, R Li and K Wang and YF Huang and YW Liao and WJ Zhu and WR Zhang and SL Yao, MECHANICS OF MATERIALS, 211, 105504 (2025). (DOI: 10.1016/j.mechmat.2025.105504) (abstract)
Designing for cooperative grain boundary segregation in multicomponent alloys, M Wagih and Y Naunheim and TJ Lei and CA Schuh, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2511930122 (2025). (DOI: 10.1073/pnas.2511930122) (abstract)
Weighted active space protocol for multireference machine-learned potentials, A Seal and S Perego and MR Hennefarth and U Raucci and L Bonati and AL Ferguson and M Parrinello and L Gagliardi, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2513693122 (2025). (DOI: 10.1073/pnas.2513693122) (abstract)
The synergistic lubrication mechanism of the interfacial distribution between graphene and solid particles in the water-based lubrication system: an atomic scale interpretation, XH Zhu and XW Wang and YH Liu and LG Liu and Y Yang and JW Xie and XW Li, CERAMICS INTERNATIONAL, 51 (2025). (DOI: 10.1016/j.ceramint.2025.07.145) (abstract)
Molecular Dynamics Simulation on Compatibility and Microstructure Evolution During Stress-Induced Phase Transformation in NiTi Single Crystal, YF Li and WP Wu and YJ He and H Yin, ACTA MECHANICA SOLIDA SINICA (2025). (DOI: 10.1007/s10338-025-00638-0) (abstract)
Crystallization Kinetics and Structural Perturbation in Poly(ethylene oxide)-Melamine Blends under Quiescent Isothermal Conditions, S Ali and K Shehzad and M Maraj and N Ali and XH Li and N Li and TY Xu and ZY Wang, LANGMUIR, 41, 26300-26311 (2025). (DOI: 10.1021/acs.langmuir.5c03324) (abstract)
Anisotropic Crystallization Growth of 4H-SiC: Insights from Molecular Dynamics, Q Li and TH Gao and KJ Dong and GY Liu and WJ Yan and J Huang and H Song, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 10084-10095 (2025). (DOI: 10.1021/acs.jpcb.5c05183) (abstract)
Computational Design of Isomeric Naphthalenediimide-Naphthodithiophene (NDI-NDT) Copolymers for Organic Electronics, SS Jena and S Suneesh and VS Kumar and M Garg and S Ghosh, ACS APPLIED POLYMER MATERIALS, 7, 12897-12911 (2025). (DOI: 10.1021/acsapm.5c01347) (abstract)
Structure, Properties, and Dispersibility of OH-Functionalized Carbon Nanothreads: Implications for Nanocomposite Processing, WA Muller and K Hugue and SLS Cardoso and MT Novoa and AR Muniz, ACS APPLIED NANO MATERIALS, 8, 18954-18964 (2025). (DOI: 10.1021/acsanm.5c03378) (abstract)
Accelerating Polyester Intelligence: Machine-Learning-Assisted Prediction of Glass Transition Temperature and Virtual Molecules Screening, LH Lin and JJ Li and YX Pan and FY Yan and ZH Luo and YN Zhou, ACS APPLIED MATERIALS & INTERFACES, 17, 55347-55359 (2025). (DOI: 10.1021/acsami.5c13075) (abstract)
Shear flow of liquid and frozen water in a silica nanochannel, R Alfaridzi and S Stephan and HM Urbassek and Y Rosandi, EUROPEAN PHYSICAL JOURNAL B, 98, 196 (2025). (DOI: 10.1140/epjb/s10051-025-01045-7) (abstract)
Atomistic Insights into Lithium-Glyme Solvate Ionic Liquids: Effects of Chain Length and Anion Coordination, O Carrillo-Bohorquez and DG Kuroda and R Kumar, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 10072-10083 (2025). (DOI: 10.1021/acs.jpcb.5c04265) (abstract)
Unveiling the effect of temperature and porosity on mechanical behavior and thermal conductivity of GaTe membranes, TBT Tran and TH Fang and DQ Doan, PHYSICA B-CONDENSED MATTER, 717, 417834 (2025). (DOI: 10.1016/j.physb.2025.417834) (abstract)
Effects of different microstructures of near-α titanium alloys on interfacial voids evolution and bonding mechanisms produced by hot compression bonding, HY Jiang and SF Ren and BJ Xie and YF Guo and YJ Miao and B Xu and MY Sun, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 39, 771-781 (2025). (DOI: 10.1016/j.jmrt.2025.09.139) (abstract)
Impact of sub-Tg thermal cycling on the mechanical properties of CuZr metallic glasses: a molecular dynamics study, A Khan and SJ Zhao and JC Qiao and B Wang and L Chazeau and C Fusco and M Liang and GJ Lyu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 668, 123781 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123781) (abstract)
Glassy ultralow thermal conductivity in Cs2TiX6 (X = Cl, Br, I) arises from bond weakening, JJ Ma and LF Hu and RR Ma and LY Wu and M Ge and KX Li and JF Zhang, JOURNAL OF MATERIALS CHEMISTRY C, 13, 21618-21628 (2025). (DOI: 10.1039/d5tc02809d) (abstract)
Thermal and diffusional properties of uranium-americium and plutonium- americium mixed oxides, A Chakraborty and PS Ghosh and N Choudhury and A Arya, JOURNAL OF NUCLEAR MATERIALS, 617, 156152 (2025). (DOI: 10.1016/j.jnucmat.2025.156152) (abstract)
Thermal transport in amorphous carbon nanotubes, NJ Liang and A Fiorentino and B Song, PHYSICAL REVIEW B, 112, 094205 (2025). (DOI: 10.1103/klhj-x3f2) (abstract)
The coupling efficacy of sintering temperature and pressure assistant densification of core-shell structured pure Ti, S Zhang and X Liu and J Zhang and X Li and L Li and N Yang and WT Huo, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 39, 851-861 (2025). (DOI: 10.1016/j.jmrt.2025.09.180) (abstract)
A neural network potential model for CL-20/DNT high-energy material: thermal stability regulation and decomposition mechanism, YF Zhang and HY Liu and MH Lv and HX Liu and YH Ma and FJ Shang and JY Liu and WZ Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 21994-22003 (2025). (DOI: 10.1039/d5cp02224j) (abstract)
Strongly vs. weakly associating anions: transport-structure relationship in LiTFSI-LiNO3 electrolytes, E Rems and T Slosar and SD Talian and M Hus and R Dominko and A Serva, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 22082-22092 (2025). (DOI: 10.1039/d5cp02750k) (abstract)
Pseudo-grand canonical molecular dynamics via volumetrically controlled osmotic pressure, BI Armstrong and AD Copeland and D Donadio and P Raiteri, JOURNAL OF CHEMICAL PHYSICS, 163, 114102 (2025). (DOI: 10.1063/5.0287608) (abstract)
Control of terahertz elastic wave bandgaps in multilayered van der Waals metamaterials, YB Jing and LF Wang and RM Liu and E Li and ZQ Zheng, JOURNAL OF APPLIED PHYSICS, 138, 114301 (2025). (DOI: 10.1063/5.0287704) (abstract)
Kinetic pathways of coesite densification from metadynamics, D Vrba and R Martonák, JOURNAL OF CHEMICAL PHYSICS, 163, 114503 (2025). (DOI: 10.1063/5.0284323) (abstract)
Machine learning interatomic potential for finite-size graphene, Y Zhang and LF Wang and ZQ Zheng, COMPUTATIONAL MATERIALS SCIENCE, 260, 114256 (2025). (DOI: 10.1016/j.commatsci.2025.114256) (abstract)
Interphase-Resolved Performance in PA6/TiO2 Nanocomposite Fibers: Four- Phase Geometry Linking Structure to Mechanical and UV Protection, HL Yu and P Liu and XH Ji and XZ Jiang and B Sun, POLYMERS, 17, 2551 (2025). (DOI: 10.3390/polym17182551) (abstract)
Electrochemically Mediated Au-C(sp2) Anchors for Molecular Electronics, R Samajdar and H Yang and SJ Yi and CI Wang and ST Putnam and MA Pence and GS Lindsay and M Meigooni and XL Liu and JT Ren and JS Moore and E Tajkhorshid and AA Gewirth and J Rodriguez-Lopez and NE Jackson and CM Schroeder, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 17458-17471 (2025). (DOI: 10.1021/acs.jpcc.5c06124) (abstract)
Ultra-Low-Velocity Disordered CaCO3 May Explain Mid-Lithospheric Discontinuities, PY Zhang and LJ Man and L Yuan and X Wu and JF Zhang, JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 130, e2025JB031906 (2025). (DOI: 10.1029/2025JB031906) (abstract)
Interfacial Thermal Transport of Gold Surfaces Coated with Heterogeneous Monolayers in a Binary Solvent, A Deshmukh and C Zeng and JDET Wilton-Ely and F Bresme, ACS APPLIED MATERIALS & INTERFACES, 17, 55564-55575 (2025). (DOI: 10.1021/acsami.5c12225) (abstract)
Systematic development of an equivalent particle method for efficient simulation of dense granular flows, YL Liu and XP Yu, COMPUTER PHYSICS COMMUNICATIONS, 317, 109862 (2025). (DOI: 10.1016/j.cpc.2025.109862) (abstract)
Wall morphology dependence of rare gas Knudsen diffusion in silica and graphite slit nanopore: A molecular dynamics study, P Magnico, VACUUM, 242, 114756 (2025). (DOI: 10.1016/j.vacuum.2025.114756) (abstract)
First-principles study of photovoltaic and thermoelectric properties of AgBiSCl2, SH Wang and MH Chen and LP Zhang, ACTA PHYSICA SINICA, 74, 186303 (2025). (DOI: 10.7498/aps.74.20250650) (abstract)
Enhanced Oxide Ion Diffusion by Lanthanum Substitution in the Palmierite Sr3-3x La2x V2O8 via Increased Tetrahedral Distortion and Cation Vacancies, V Watson and Y Zhou and RI Smith and S Fop and Y Sun and ZP Shao and SP Jiang and OJB Ballantyne and JA Dawson and AC Mclaughlin, CHEMISTRY OF MATERIALS, 37, 7987-7995 (2025). (DOI: 10.1021/acs.chemmater.5c01856) (abstract)
Collectively handled spheres self-organize: How friction and dynamics limit the jamming phase diagram, KP Krishnaraj, PHYSICAL REVIEW E, 112, L033403 (2025). (DOI: 10.1103/hzld- np5q) (abstract)
Nanomechanics of Multi-Walled Carbon Nanotubes Growth Coupled with Morphological Dynamics of Catalyst Particles, SZ Zhu, NANOMATERIALS, 15, 1441 (2025). (DOI: 10.3390/nano15181441) (abstract)
Atomic-level insights into pore refinement of cement-based materials via CO2-to-CaCO3, DH Zhu and L Zhang and ML Nehdi and JF Zhang and L Wang and SJ Zhang and HS Jin, CONSTRUCTION AND BUILDING MATERIALS, 492, 143073 (2025). (DOI: 10.1016/j.conbuildmat.2025.143073) (abstract)
Advanced GC-MS Chemosensing Combined with Atomistic Modeling: A Synergistic Approach for Environmental Water Analysis, SJ Armakovic and S Armakovic, CHEMOSENSORS, 13, 353 (2025). (DOI: 10.3390/chemosensors13090353) (abstract)
Tunable mechanical properties of high-entropy alloy nanoparticles with core-shell structure, JJ Bian and WK Yuan and N Ni and ZS Shao and GF Wang, MATERIALS TODAY COMMUNICATIONS, 49, 113839 (2025). (DOI: 10.1016/j.mtcomm.2025.113839) (abstract)
Robust method for surface modulation in Cu-Zn alloys via pulsed laser surface melting, J Hijam and A Kumar and M Vadali and P Ghosh and R Ranganathan, VACUUM, 242, 114754 (2025). (DOI: 10.1016/j.vacuum.2025.114754) (abstract)
Molecular insight into crown ether graphene membranes for the separation of Co2+/Mg2+in electrodialysis processes, YF Zhao and Y Xiao and YQ Ma and WL Xu and M Zhong and J Yang and B Xing and ZQ Yin, JOURNAL OF MEMBRANE SCIENCE, 736, 124710 (2025). (DOI: 10.1016/j.memsci.2025.124710) (abstract)
Influence of ion concentration in karst water on calcium leaching from cement hydration products: A molecular dynamics and metadynamics study, SJ Guan and XF Zhang and FL Han and T Liang and SY Liu and XG Chen, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 727, 138424 (2025). (DOI: 10.1016/j.colsurfa.2025.138424) (abstract)
Cryogenic deformation-induced dislocation behavior and substructural evolution in 6061 aluminum alloy, ZH Zhao and YP Yi and SQ Huang and HL He and JL Hu, JOURNAL OF ALLOYS AND COMPOUNDS, 1041, 183781 (2025). (DOI: 10.1016/j.jallcom.2025.183781) (abstract)
Composition-structure-property relationships in SiO2-Al2O3-Fe2O3- MgO glasses derived from coal gangue: A molecular dynamics study, LH Ren and WQ Li and YX Niu and ZF Yang and Y Dong and J Shen and YY Meng, COMPUTATIONAL MATERIALS SCIENCE, 260, 114254 (2025). (DOI: 10.1016/j.commatsci.2025.114254) (abstract)
Molecular dynamics simulation of nucleation and grain growth in Al-7Si alloy under shear flow conditions, WJ Fan and SM Jiang and YL Wang and XH Chen and ZD Wang, JOURNAL OF MATERIALS SCIENCE, 60, 17215-17231 (2025). (DOI: 10.1007/s10853-025-11071-6) (abstract)
Exploring Long-Range Surface-Induced Mobility Enhancement in Poly(methyl methacrylate), HR Nie and XW Chen and ZY Ma and R Zhang and OKC Tsui, MACROMOLECULES, 58, 10937-10947 (2025). (DOI: 10.1021/acs.macromol.5c01939) (abstract)
Diffusion of CdSe Nanocrystals in Nonpolar Solvents, L Leclercq and A Ashokan and D Monego and A Widmer-Cooper and H Cottet and P Mulvaney, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 17808-17817 (2025). (DOI: 10.1021/acs.jpcc.5c04384) (abstract)
Structural Properties of Hydrogen Fluoride in Aqueous Solution Using Reactive Force Field, S Uchida and K Fujiwara and M Shibahara, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 10063-10071 (2025). (DOI: 10.1021/acs.jpcb.5c04026) (abstract)
Photothermal Annealing-Enabled Millisecond Synthesis of Carbon Nanoonions and Simultaneous Single-Atom Functionalization, D Jeon and H Shin and JH Cha and H Kim and S Park and J Ahn and SH Cho and C Park and DH Kim and E Shin and H Baik and J Kim and SY Choi and I Kim, ACS NANO, 19, 34235-34247 (2025). (DOI: 10.1021/acsnano.5c11229) (abstract)
Phase Separation of Positively Charged Polypeptide Solutions: Interplay between Electrostatics and Nonelectrostatic Specific Interactions, YJ Wang and Y Xin and PF Zhang, BIOMACROMOLECULES, 26, 6381-6394 (2025). (DOI: 10.1021/acs.biomac.5c00224) (abstract)
Nanoscale study on the effect of random roughness and wettability of alloy surface on boiling performance, DY Gao and ZY Sun and JY Han and ZW Liu and W He and CR Zhao and HL Bo, CASE STUDIES IN THERMAL ENGINEERING, 75, 107001 (2025). (DOI: 10.1016/j.csite.2025.107001) (abstract)
Resolving vacancy clustering mechanisms in tungsten via machine- learning-potential-based simulations at experimental time scales, G Wei and ZC Song and J Hou and JQ Wang and A Singh and L Li, ACTA MATERIALIA, 301, 121529 (2025). (DOI: 10.1016/j.actamat.2025.121529) (abstract)
Molecular-dynamics study of diffusional creep in uranium mononitride, M Abdulhameed and B Beeler and COT Galvin and MWD Cooper and N Elamrawy and A Claisse, JOURNAL OF NUCLEAR MATERIALS, 617, 156153 (2025). (DOI: 10.1016/j.jnucmat.2025.156153) (abstract)
Irradiation-induced grain boundary strengthening/embrittlement in bcc refractory high entropy alloy TiZrHfNbTa, CL Xu and PD Li and XB Tian and WT Jiang and QY Wang and HD Fan, JOURNAL OF NUCLEAR MATERIALS, 617, 156163 (2025). (DOI: 10.1016/j.jnucmat.2025.156163) (abstract)
Large barocaloric effect in metal-organic frameworks driven by geometrical frustration, C Niu and X Xu and BY Zhao and M Li and H Wang, PHYSICAL REVIEW B, 112, 094110 (2025). (DOI: 10.1103/yzyn- bszv) (abstract)
Hidden Hypernetwork and Homology in Vitrification of Ionic Oxides, EC Shin and R Kim and SH Lee and HD Kim, ACS MATERIALS LETTERS, 7, 3497-3503 (2025). (DOI: 10.1021/acsmaterialslett.5c00848) (abstract)
Optimizing large area homogeneity for Ion beam sputtering thin film deposition: A multifaceted approach, H Badorreck and T Kellermann and D Barton and M Steinecke and M Jupe and D Ristau and A Wienke, SURFACES AND INTERFACES, 74, 107669 (2025). (DOI: 10.1016/j.surfin.2025.107669) (abstract)
Learning the governing partial differential equation of solid diffusion from atomistic simulations, W Nadew and HR Wang, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 481, 20250383 (2025). (DOI: 10.1098/rspa.2025.0383) (abstract)
Atomic-Scale Simulations Reveal the Influence of Ordered Phase Content on the High-Temperature Mechanical Behavior of AlCoCrFeMo0.05Ni2 High- Entropy Alloy, ZF Zhang and B Xu and QL Ye, JOM, 77, 9162-9174 (2025). (DOI: 10.1007/s11837-025-07747-8) (abstract)
Pseudo-trilayer Organoclay Enables Directed Li+ Transport and Anion Trapping in Quasi-Solid-State Gel Electrolytes, YG Choi and J Kim and C Park and JI Jang and S Kim and H Kim and HM Kim and WB Lee and S Cho and JH Park, ACS NANO, 19, 34136-34149 (2025). (DOI: 10.1021/acsnano.5c10468) (abstract)
Elucidating the Thermal Properties of Partially Chlorinated Graphene Using Molecular Dynamics Simulations, J Varillas and M Kalbác, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 17767-17777 (2025). (DOI: 10.1021/acs.jpcc.5c04046) (abstract)
Machine-Learning-Accelerated Conformal Sampling of Methanol Catalytic Conversion on Bimetallic Systems, G Melani and T Roongcharoen and G Conter and L Sementa and A Fortunelli, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 17472-17483 (2025). (DOI: 10.1021/acs.jpcc.5c00825) (abstract)
Non-Monotonic Ion Conductivity in Lithium-Aluminum-Chloride Glass Solid-State Electrolytes Explained by Cascading Hopping, B Kang and J Yu and S Saito and J Jang and BJ Sung, ADVANCED SCIENCE, 12 (2025). (DOI: 10.1002/advs.202509205) (abstract)
Ignition and combustion mechanisms in Mg-Al alloys via TG-DSC and ReaxFF MD simulations, ZH Jin and GQ Zhang and W Gao and HP Jiang and GL Li and XY Geng, ADVANCED POWDER TECHNOLOGY, 36, 105062 (2025). (DOI: 10.1016/j.apt.2025.105062) (abstract)
Biomimetic Janus MXene membrane with bidirectional ion permselectivity for enhanced osmotic effects and iontronic logic control, H Qian and HZ Fan and PG Peng and Y Du and X Li and YH Liu and FY Yang and YG Zhou and ZL Wang and D Wei, SCIENCE ADVANCES, 11, eadx1184 (2025). (DOI: 10.1126/sciadv.adx1184) (abstract)
Selective ion transport of nonlinear resistive switching by hierarchical nanometer-to-angstrom channels for nanofluidic transistors, XY Hu and HY Xu and J Lu and FL Cui and HA Wu and FC Wang and L Jiang and KS Novoselov and HT Wang, SCIENCE ADVANCES, 11, eadw7882 (2025). (DOI: 10.1126/sciadv.adw7882) (abstract)
Effect of intra-and intergranular hydride precipitation on phonon thermal transport behavior of zirconium: A molecular dynamics study, S Patil and A Parashar, JOURNAL OF NUCLEAR MATERIALS, 617, 156162 (2025). (DOI: 10.1016/j.jnucmat.2025.156162) (abstract)
Graph neural network-driven inverse design of relaxation dynamics in metallic-glass formers, RQ Zhao and MZ Li and ZL Ning and JF Sun and YJ Huang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 668, 123773 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123773) (abstract)
A chemically bonded monolayer interface enables enhanced thermal stability and efficiency in Pb-Sn perovskite solar cells, ASR Bati and C Liu and IW Gilley and CB III Musgrave and A Maxwell and JA Steele and Y Yang and H Chen and HY Wan and J Xu and E Solano and R Zhang and CY Huang and B Rehl and N Lempesis and V Carnevali and A Vezzosi and LW Zeng and L Grater and MZ Li and N Rolston and D Choi and V Sláma and U Rothlisberger and LZ Wang and WA III Goddard and MG Kanatzidis and B Chen and OM Bakr and EH Sargent, JOULE, 9, 102047 (2025). (DOI: 10.1016/j.joule.2025.102047) (abstract)
Tribological behavior of high-entropy alloy FeNiCrMn: a molecular dynamics simulation study, NA Yang and HR Liu and FR Xu and QL He and X Liu and N Mi, RSC ADVANCES, 15, 34600-34608 (2025). (DOI: 10.1039/d5ra04932f) (abstract)
External radiative source assisted growth of highly aligned single- walled carbon nanotube array, H Li and XR Zhang and GH Wang and XR Song and ZS Wang and JJ Ning and DR Xu and X Wang and F Ding and QC Zhao, CARBON, 245, 120822 (2025). (DOI: 10.1016/j.carbon.2025.120822) (abstract)
Sustainable corrosion inhibition of EH40 steel in seawater using carboxymethyl chitosan/L-lysine composite, HY Wang and ZP Liang and YY Wang and H Jin and HY Cao and CC Yang, JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 13, 119271 (2025). (DOI: 10.1016/j.jece.2025.119271) (abstract)
Mechanisms, Functions, Research Methods and Applications of Starch- Polyphenol Complexes in the Synergistic Regulation of Physiological Parameters, ZH Hu and YY Xu and YQ Xiong and GH Huang, FOODS, 14, 3219 (2025). (DOI: 10.3390/foods14183219) (abstract)
No Time for Nitrides: How Cobalt Alloying Promotes Iron Catalysts for Ammonia Decomposition, S Perego and M Purcel and Y Baum and SL Chen and AS Muller and M Parrinello and M Behrens and M Muhler and L Bonati, ACS CATALYSIS, 15, 16690-16702 (2025). (DOI: 10.1021/acscatal.5c04795) (abstract)
Abnormal stress rebound after dynamic void coalescence in metallic glasses, J He and GJ Yu and ZH Li and YL Guan and YJ Wang, INTERNATIONAL JOURNAL OF PLASTICITY, 194, 104478 (2025). (DOI: 10.1016/j.ijplas.2025.104478) (abstract)
Strain-influenced hydrogen segregation in polycrystalline nickel, Y Ding and CH Zhu and M Ortiz and H Matsunaga and V Olden and HY Yu and JY He and ZL Zhang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 306, 110816 (2025). (DOI: 10.1016/j.ijmecsci.2025.110816) (abstract)
Hydrogen modulated dislocation reaction and defect accumulation in bcc metals, J Hou and DC Peng and XS Kong and HQ Deng and WY Hu and C Chen and J Song, ACTA MATERIALIA, 301, 121524 (2025). (DOI: 10.1016/j.actamat.2025.121524) (abstract)
Learning non-local molecular interactions via equivariant local representations and charge equilibration, P Fuchs and M Sanocki and J Zavadlav, NPJ COMPUTATIONAL MATERIALS, 11, 287 (2025). (DOI: 10.1038/s41524-025-01790-4) (abstract)
Characterizing the Structural Conformation of Highly Charged Star- Linear Polyelectrolyte Mixtures in Solution, U Gurel and IA Gjerapic and WJH Arends and RAM Yunus and A Guzik and P Raffa and D Parisi and A Giuntoli, MACROMOLECULES, 58, 10464-10474 (2025). (DOI: 10.1021/acs.macromol.5c01180) (abstract)
Anharmonic Phonon Renormalization Enhances Lattice Thermal Conductivity in LiMgVO4, DM Li and Y Sun and JL Yang and XY Ding and P Yu and XW Lv and J Xin and XZ Wu and HR Wei and DP Zhong and X Jin, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 17326-17333 (2025). (DOI: 10.1021/acs.jpcc.5c04768) (abstract)
Hydrophobic Ion Pairing as a Pretreatment to Enhance the Removal of Short-Chain Per- and Polyfluoroalkyl Substances by Granular Activated Carbon, Y Zhang and CS Lee and DN Li and SZ Zheng and BS Hsiao and AK Venkatesan, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 59, 20761-20771 (2025). (DOI: 10.1021/acs.est.5c03457) (abstract)
STable AutoCorrelation Integral Estimator: Robust and Accurate Transport Properties from Molecular Dynamics Simulations, G Toraman and D Fauconnier and T Verstraelen, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 65, 10445-10464 (2025). (DOI: 10.1021/acs.jcim.5c01475) (abstract)
Oxygen Mobility in Compositional Variants of Mayenite, KC Loughlin and DJ Keffer and CJ Rawn, ACS OMEGA, 10, 44771-44782 (2025). (DOI: 10.1021/acsomega.5c08439) (abstract)
High-pressure melting and elastic behavior of vanadium and niobium based on ab initio calculations and machine learning molecular dynamics, H Wang and D Wang and L Hao and J Li and HY Geng, PHYSICAL REVIEW B, 112, 094108 (2025). (DOI: 10.1103/tszb- gfxr) (abstract)
Using Sorbitol as Electrolyte Additive to Control Interfacial Environments in Electrochemical CO2 Reduction on Silver, AK Sihag and F Altmann and AT Celebi and M Valtiner and CM Pichler, ACS CATALYSIS, 15, 16643-16652 (2025). (DOI: 10.1021/acscatal.5c04382) (abstract)
A geometric condition for robot-swarm cohesion and cluster-flock transition, M Casiulis and E Arbel and C van Waes and Y Lahini and S Martiniani and N Oppenheimer and MYB Zion, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2502211122 (2025). (DOI: 10.1073/pnas.2502211122) (abstract)
Large scale stress-aware epitaxial growth simulations using a hybrid Molecular Dynamics-Monte Carlo method, A Payet and SJ Yun and JH Han and A Schmidt and I Jang and DS Kim, COMPUTER PHYSICS COMMUNICATIONS, 317, 109849 (2025). (DOI: 10.1016/j.cpc.2025.109849) (abstract)
Accelerating complex materials discovery with universal machine- learning potential-driven structure prediction, YQ An and ZB Wang, MATERIALS TODAY ENERGY, 54, 102059 (2025). (DOI: 10.1016/j.mtener.2025.102059) (abstract)
Correlating the structure and dynamics of borophosphate glasses: molecular dynamics approach, O El Kssiri and S Aqdim and A El Bouari and A Tahiri and A Faik and M Filali and M Naji, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 892 (2025). (DOI: 10.1140/epjp/s13360-025-06706-1) (abstract)
Vacancy-induced omega phase fluctuations in body-centered cubic Ti and Zr, S Issa and G Treglia and H Amara and C Varvenne, COMPUTATIONAL MATERIALS SCIENCE, 260, 114251 (2025). (DOI: 10.1016/j.commatsci.2025.114251) (abstract)
Interactive multiscale modeling to bridge atomic properties and electrochemical performance in Li-CO2 battery design, M Lemaalem and SC Selvaraj and I Papailias and NK Dandu and A Namaeighasemi and LA Curtiss and A Salehi-Khojin and AT Ngo, APPLIED ENERGY, 401, 126693 (2025). (DOI: 10.1016/j.apenergy.2025.126693) (abstract)
Chelation- induced anti- Ostwald ripening: Ultrafine bismuth nanocrystals for ultrastable aqueous sodium storage, HJ Zhu and XL Cai and DH Zhu and FY Kang and L Peng and CY Zhi and C Yang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2505640122 (2025). (DOI: 10.1073/pnas.2505640122) (abstract)
Thermal conductivity of monolayer and functionalized graphene subjected to tensile and compressive strain using molecular dynamics simulations, N Zarkhah and M Baghani and S Samankan and D George and A Taheri and M Baniassadi and A Rajabpour, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 787 (2025). (DOI: 10.1007/s00339-025-08750-1) (abstract)
Tailoring borosilicate bioactive glasses with fluorine: A structural and functional perspective for bone implant applications, A Chakraborty and S Prasad and I Tah and A Jana and S Kant and S Tripathy and PK Sinha and A Tarafder and K Biswas, CERAMICS INTERNATIONAL, 51, 42734-42747 (2025). (DOI: 10.1016/j.ceramint.2025.07.017) (abstract)
Mechanical amorphization of glass-forming systems induced by oscillatory deformation: The energy absorption and efficiency control, BS Shang and XX Li and PF Guan and WH Wang, ACTA MATERIALIA, 301, 121521 (2025). (DOI: 10.1016/j.actamat.2025.121521) (abstract)
Methylnaphthalene Isomerization and Diffusion Behavior over H-BEA Zeolites Using Molecular Dynamics Simulations with Machine Learning Potentials, P Liu and B Dong and DH Mei, ACS CATALYSIS, 15, 16610-16621 (2025). (DOI: 10.1021/acscatal.5c05002) (abstract)
Gas-liquid interfacial hydrogen bonds facilitate persistent peroxymonosulfate activation: Role of nanobubble-enabled localized alkaline microenvironment, JY Zhu and LJ Bu and S Zhang and YX Huang and J Ao and YT Wu and SQ Zhou, JOURNAL OF HAZARDOUS MATERIALS, 498, 139858 (2025). (DOI: 10.1016/j.jhazmat.2025.139858) (abstract)
33 Unresolved Questions in Nanoscience and Nanotechnology, CA Mirkin and SH Petrosko and N Artzi and K Aydin and A Biaggne and CJ Brinker and KE Bujold and YC Cao and RR Chan and CJ Chen and PC Chen and XD Chen and OJGL Chevalier and CHJ Choi and RM Crooks and VP Dravid and JSS Du and SB Ebrahimi and HY Fan and OK Farha and CA Figg and TD Fink and CM Forsyth and H Fuchs and FM Geiger and NC Gianneschi and KJ Gibson and DS Ginger and SS Guo and JS Hanes and LL Hao and J Huang and BM Hunter and FW Huo and J Hwang and RC Jin and SO Kelley and TJ Kempa and Y Kim and S Kudruk and S Kumari and KM Landy and KB Lee and NJ Leon and J Li and YW Li and ZW Li and B Liu and GL Liu and XG Liu and LM Liz-Marzán and JH Lorch and TK Luo and RJ Macfarlane and JE Millstone and M Mrksich and CJ Murphy and RR Naik and AE Nel and C Oetheimer and JKH Orbeck and SJ Park and BE Partridge and NA Peppas and ML Personick and A Raj and N Ramani and MB Ross and SB Ross and EH Sargent and T Sengupta and GC Schatz and DS Seferos and T Seideman and SE Seo and B Shen and W Shim and D Shin and U Simon and AJ Sinegra and PT Smith and AM Spokoyny and PJ Stang and AH Stegh and JF Stoddart and DF Swearer and WH Tan and MH Teplensky and CS Thaxton and DR Walt and MX Wang and Z Wang and WD Wei and PS Weiss and PH Winegar and YN Xia and Y Xie and XY Xu and PD Yang and YM Yang and ZH Ye and KR Yoon and CZ Zhang and H Zhang and K Zhang and LF Zhang and XY Zhang and Y Zhang and ZJ Zheng and WJ Zhou and SS Zhu and W Zhu, ACS NANO, 19, 31933-31968 (2025). (DOI: 10.1021/acsnano.5c12854) (abstract)
Molecular dynamics simulation of phase change in the annealing behavior of irradiated beryllium oxide, XW Zhou and J Zhang and MD Hou and ML Liu and SC Zhang and HX Gao and RZ Liu and B Liu and YP Tang and L Shi, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 065002 (2025). (DOI: 10.1088/1361-651X/adeffc) (abstract)
Sticking, reflection, and abstraction behavior of hydrogen irradiated on (110) tungsten surfaces at 0.1-100 eV by molecular dynamics simulations using a machine learning potential, S Yang and S Kim and T Oda, ACTA MATERIALIA, 297, 121306 (2025). (DOI: 10.1016/j.actamat.2025.121306) (abstract)
Mobility of nano-sized 1/2⟨111⟩ vacancy and interstitial prismatic dislocation loops in tungsten, J Fikar and R Schäublin and DR Mason and D Nguyen-Manh, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 065006 (2025). (DOI: 10.1088/1361-651X/adeffb) (abstract)
Machine-learning interatomic potentials from a users perspective: a comparison of accuracy, speed and data efficiency, N Leimeroth and LC Erhard and K Albe and J Rohrer, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 065012 (2025). (DOI: 10.1088/1361-651X/adf56d) (abstract)
Atomistic analysis for grain size and pre-deformation controlled melting behavior of polycrystalline AlMg alloys under high temperatures, ZH Yu and HY Wang and LG Sun and ZH Li and LL Zhu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 065013 (2025). (DOI: 10.1088/1361-651X/adf984) (abstract)
Molecular dynamics simulation of the structure and surface tension of Fe-C and Fe-N binary melts, CL Luo and Y Min and SY Jiao and SX Li and CJ Liu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 065016 (2025). (DOI: 10.1088/1361-651X/adfaa7) (abstract)
Elastic fields and dislocation pinning in random alloys with short- range order, D Rodney and PA Geslin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 065017 (2025). (DOI: 10.1088/1361-651X/adfe02) (abstract)
Research on anisotropy of elliptical vibration-assisted nano-cutting of single crystal silicon, ZL Lu and C Peng and SY Zhu and YL Tian, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 065014 (2025). (DOI: 10.1088/1361-651X/adfaa9) (abstract)
Efficient Deep Learning Rhodium Potential and Feasibility Validation in Large-Scale Molecular Dynamics Simulations, JY Ye and ZJ He and L Ma and KY Chen and J Rong and YD Sui and XJ Fu and XH Yu and J Feng, JOURNAL OF ELECTRONIC MATERIALS (2025). (DOI: 10.1007/s11664-025-12337-0) (abstract)
High-Speed and Stable Deep-Learning Predictions of Anodic Dissolution of Ti-6Al-4V and Ti-4Al-2V Alloys, L Zhao and P Ou and JY Ye and J Rong and XH Yu and YT Niu and L Ma and KY Chen, JOM, 77, 8847-8861 (2025). (DOI: 10.1007/s11837-025-07706-3) (abstract)
Incipient Ionic Conductors: Ion-Constrained Lattices Achieving Superionic-Like Thermal Conductivity Through Extreme Anharmonicity, YH Li and QC Lu and B Wei and C Lu and XG Jiang and T Manjo and D Ishikawa and CF Pan and AQR Baron and JW Hong, ADVANCED MATERIALS, 37, e13381 (2025). (DOI: 10.1002/adma.202513381) (abstract)
Multi-scale study of the mechanical response at carbon fiber/matrix interphase under moisture-saturated conditions: Insights from molecular dynamics and finite element simulations, WD Guan and B Luo and ZH Wei and HY Suo and H Cheng and Y Li, POLYMER DEGRADATION AND STABILITY, 242, 111666 (2025). (DOI: 10.1016/j.polymdegradstab.2025.111666) (abstract)
Graphene-hBN interlayer interactions from quantum Monte Carlo, K Krongchon and LK Wagner and T Rakib and D Palmer and E Ertekin and HT Johnson, PHYSICAL REVIEW B, 112, 115130 (2025). (DOI: 10.1103/xkwm- zd77) (abstract)
Understanding the alteration of quartz wettability in underground hydrogen storage from energetic and structural perspectives, HB A and ZB Yang and YQ Chen and XY Tan and R Hu and CD Wood and Y Li and YF Chen, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 175, 151502 (2025). (DOI: 10.1016/j.ijhydene.2025.151502) (abstract)
Universal Scale-Free Decay of Tracer-Bath Correlations in d-Dimensional Interacting Particle Systems, D Venturelli and P Illien and A Grabsch and O Benichou, PHYSICAL REVIEW LETTERS, 135, 127101 (2025). (DOI: 10.1103/55qy-sflc) (abstract)
Determination of the melting temperature of hexagonal ice using Lee- Yang phase transition theory, L Liu and YH Dong and QJ Ye and XZ Li, PHYSICAL REVIEW B, 112, 104102 (2025). (DOI: 10.1103/fr9q-df52) (abstract)
Atomic Insight into the Nano-Grinding Mechanism of Reaction-Bonded Silicon Carbide: Effect of Abrasive Size, HL Mo and X Chen and C Luo and XJ Cai, MICROMACHINES, 16, 1049 (2025). (DOI: 10.3390/mi16091049) (abstract)
Green Synthesized Silver Nanoparticles from Biowaste for Rapid Dye Degradation: Experimental Investigation and Computational Mechanistic Insights, T Wonglakhon and A Chonsakon and P Nuengmatcha and B Ninwong and D Zahn and Y Thepchuay, MOLECULES, 30, 3738 (2025). (DOI: 10.3390/molecules30183738) (abstract)
Atomistic simulation and experimental study of water induced iron corrosion and its prevention mechanism: Estimation of excess pair entropy and atomic charge migration at interface, S Kumar and N Kumar and LK Meena and A Kumar and R Kumar and VS Yadav and LM Pandey, SURFACES AND INTERFACES, 74, 107647 (2025). (DOI: 10.1016/j.surfin.2025.107647) (abstract)
Atomistic study of heat transfer between 3C-SiC slabs in the extreme near-field regime, HF Yang and Z Gong and WB Zhang and CY Zhao, PHYSICAL REVIEW B, 112, 115438 (2025). (DOI: 10.1103/2nj4-9rlv) (abstract)
Pressure-driven density match nucleates metastable r8 phases from amorphous Si and Ge, B Haberl and M Guthrie and GS Jung and LBB Aji and JJ Molaison and GY Shen and S Irle and JE Bradby, MATERIALS TODAY, 89, 140-149 (2025). (DOI: 10.1016/j.mattod.2025.08.002) (abstract)
Atomistically resolved hot exciton relaxation dynamics in CdSe quantum dots: Experiment and theory, A Ghosh and KY Peng and PJ Brosseau and E Rabani and P Kambhampati, JOURNAL OF CHEMICAL PHYSICS, 163, 104702 (2025). (DOI: 10.1063/5.0272621) (abstract)
Multiple structural phase transitions in trapped ion Coulomb crystals, DW Liu and Y Jiang and MQ Song and DD Zhang and DJ Ding, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 58, 175301 (2025). (DOI: 10.1088/1361-6455/ae021d) (abstract)
Devitrification and melting in vapor deposited ice, F Leoni and F Martelli and J Russo, JOURNAL OF CHEMICAL PHYSICS, 163, 104501 (2025). (DOI: 10.1063/5.0282900) (abstract)
The density isobar of water: A comparative study of vdW-DF-cx and RPBE-D3, N Bucková and N Unglert and J Schörghuber and E Heid and K Berland and GKH Madsen, JOURNAL OF CHEMICAL PHYSICS, 163, 104102 (2025). (DOI: 10.1063/5.0278026) (abstract)
Unveiling the Influence of Water Vacancy Defects on Mechanical Properties of Methane Hydrates: A Molecular Dynamics and Machine Learning Study, XY Shi and Y Li and YX Qu and KB Xiong and YQ Fu and ZS Zhang and JY Wu, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 19, e202500254 (2025). (DOI: 10.1002/pssr.202500254) (abstract)
Silicon biphenylene network: A versatile 2D material platform for nanoelectronics with tunable electronic, thermal, and thermoelectric properties, M Alidoosti and R Shayanfar and DN Esfahani and D Vashaee, MATERIALS TODAY ADVANCES, 28, 100610 (2025). (DOI: 10.1016/j.mtadv.2025.100610) (abstract)
Microscopic Characterization of Radiation Resistance of Epoxy Resin Enhanced with Graphene Quantum Dots and Molecular Simulation, L Zou and XY Luo and ZY Han and Z Li and XF Ding and KJ Huang and HW Ren, MATERIALS, 18, 4303 (2025). (DOI: 10.3390/ma18184303) (abstract)
Balloon-like polymersomes with tunable charged and burstable interfaces for controlled drug delivery, G Zhang and ZF Li and RR Zou and R Yang and ZJ Wang and Y Zheng and YQ Zhou and XB Ma and Y Liu and H Tan and MM Ding, JOURNAL OF CONTROLLED RELEASE, 387, 114227 (2025). (DOI: 10.1016/j.jconrel.2025.114227) (abstract)
Non-Markovian intelligent dissipative particle dynamics integrated with machine learning for enhancing coarse-grained simulations, SY Zhang and T Ye and BC Jing and HQ Yin and DY Pan, JOURNAL OF COMPUTATIONAL PHYSICS, 542, 114356 (2025). (DOI: 10.1016/j.jcp.2025.114356) (abstract)
Hydrated Protons at the Water-Air and Water-Oil Interfaces: Structure and Dynamics, SJ Chen and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 9699-9710 (2025). (DOI: 10.1021/acs.jpcb.5c04087) (abstract)
Investigation of the structural evolution and its impact on the mechanical and thermal properties of zirconium metallic glass under various quenching and strain rate conditions: A molecular dynamics approach, A El Kharraz and T El Hafi and A Kotri and O Bajjou and Y Lachtioui, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 876 (2025). (DOI: 10.1140/epjp/s13360-025-06816-w) (abstract)
Molecular dynamics investigation on CH4/CO2 reforming under the combined effects of various components of blast furnace slag, XR Wang and XJ Liu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 175, 151368 (2025). (DOI: 10.1016/j.ijhydene.2025.151368) (abstract)
Understanding the role of short- and long-range intermolecular interactions in novel computational drug discovery, SS Cho and A Salam, EXPERT OPINION ON DRUG DISCOVERY, 20, 1419-1432 (2025). (DOI: 10.1080/17460441.2025.2555271) (abstract)
Accurate prediction of thermoresponsive phase behavior of disordered proteins, A Chakravarti and JA Joseph, PROTEIN SCIENCE, 34, e70284 (2025). (DOI: 10.1002/pro.70284) (abstract)
Proton irradiation-induced dark current in 4T CMOS active pixel sensor: Experiment and modeling, F Liu and T Wang and H He and ZG Peng and P Li and T Shi and PA Zhou and CH Chen and CH He and H Zang, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 568, 165861 (2025). (DOI: 10.1016/j.nimb.2025.165861) (abstract)
Study on cavitation erosion behavior of nano-bainitic GCr15SiMo steels: Experiments and molecular dynamics simulations, Z Li and C Tan and J Shang and SD Zhen and SM Du and XD Wang and HZ Qi and Z Li, WEAR, 582, 206340 (2025). (DOI: 10.1016/j.wear.2025.206340) (abstract)
The mechanisms of material removal and atomic-scale damage in InP during elliptical vibration-assisted nanoscratching integrated with laser processing, JQ Wang and Y Liu and YD Yan and SQ Liu and C Li and YQ Geng, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 345, 119069 (2025). (DOI: 10.1016/j.jmatprotec.2025.119069) (abstract)
Nonlinear ultrasonic evaluation and simulation of precipitation coherence change in thermal aging damage of P91, JC Shen and Y Zheng and SJ Li and WJ Zhu and XQ Shen and JJ Zhou and JG Yu and WY Yue, MATERIALS CHARACTERIZATION, 229, 115550 (2025). (DOI: 10.1016/j.matchar.2025.115550) (abstract)
Critical temperatures for ductile to brittle transition and athermal strength in refractory metals, MR Jones and P Garg and IJ Beyerlein, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 38, 6229-6243 (2025). (DOI: 10.1016/j.jmrt.2025.09.060) (abstract)
Multiscale modeling of residual deformation in CFRP with reaction- induced phase separation, Y Kinugawa and Y Kawagoe and K Shirasu and K Ryuzono and T Okabe, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 306, 110779 (2025). (DOI: 10.1016/j.ijmecsci.2025.110779) (abstract)
Atomistic simulation of xenon bubble re-solution at dislocations versus in bulk UO2 due to thermal spike, L Yang and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 617, 156154 (2025). (DOI: 10.1016/j.jnucmat.2025.156154) (abstract)
Effects of Ni on evolution of interstitials and dislocation loops under uniaxial tensile stress in Fe-Ni system, SB Li and MS Yu and WX Ma and SL Yang and LY Cheng and JF Li and L Chen and N Gao and LT Kong, JOURNAL OF NUCLEAR MATERIALS, 617, 156159 (2025). (DOI: 10.1016/j.jnucmat.2025.156159) (abstract)
A Facile-Synthesized Dual-Network Multi-Ionic Integrated Explosive with Enhanced Detonation Performance and Promoted Aluminum Reactivity, YF Yan and Y Shang and MY Guo and SL Chen and M Cui and ZH Yu and WX Zhang and XM Chen, CHEMICAL ENGINEERING JOURNAL, 523, 168219 (2025). (DOI: 10.1016/j.cej.2025.168219) (abstract)
Grain boundary segregation and chemical ordering in CoCrFeMnNi multi- principal element alloy, YT Wang and J Jeffries and R Roumina and E Martinez and S Mathaudhu and E Marquis and F Abdeljawad, JOURNAL OF MATERIALS SCIENCE, 60, 20095-20109 (2025). (DOI: 10.1007/s10853-025-11420-5) (abstract)
Influence of Preparation and Architecture on the Elastic Modulus of Polymer Networks, JT Tian and JL Barrat and W Kob, MACROMOLECULES, 58, 10181-10191 (2025). (DOI: 10.1021/acs.macromol.5c01519) (abstract)
Studies on coupled effects of roughness and wettability on boiling heat transfer and nucleation via molecular dynamics simulation, DY Gao and JY Han and ZW Liu and W He and ZY Sun and CR Zhao and HL Bo, CASE STUDIES IN THERMAL ENGINEERING, 74, 107020 (2025). (DOI: 10.1016/j.csite.2025.107020) (abstract)
K Ions Migrate via a Cog-Wheel Mechanism in Solid Electrolyte Vanadium Pyrophosphates: Fact or Fiction?, R Panigrahi and BS Mallik, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 16985-16998 (2025). (DOI: 10.1021/acs.jpcc.5c03791) (abstract)
Nonequilibrium quantum dynamics in SrTiO3 under impulsive THz radiation with machine learning, F Libbi and A Johansson and B Kozinsky and L Monacelli, SCIENCE ADVANCES, 11, eadw1634 (2025). (DOI: 10.1126/sciadv.adw1634) (abstract)
Active learning for nonparametric multiscale modeling of boundary lubrication, H Holey and P Gumbsch and L Pastewka, SCIENCE ADVANCES, 11, eadx4546 (2025). (DOI: 10.1126/sciadv.adx4546) (abstract)
Asymmetrical polyimide membranes with programmable polymer chain architectures for liquid hydrocarbon fractionation, WL Feng and FP Li and JQ Li and ZY Li and L Xu and HK Guo and NW Li and XZ Cao and CJ Fang and BK Zhu and LP Zhu, SCIENCE ADVANCES, 11, eady3674 (2025). (DOI: 10.1126/sciadv.ady3674) (abstract)
Atomistic origin of montmorillonite clay subjected to freeze-thaw hysteresis, PC Wei and ZY Yin and C Yao and ZF Ren and YY Zheng and W Ma, JOURNAL OF ROCK MECHANICS AND GEOTECHNICAL ENGINEERING, 17, 5989-6006 (2025). (DOI: 10.1016/j.jrmge.2024.11.004) (abstract)
Design of Frictionless Interfaces for Moire
Equation of state for nanoconfined multicomponent mixture gases, HX Li and YT Du and BF Bai and CZ Sun, PHYSICAL REVIEW E, 112, 035408 (2025). (DOI: 10.1103/xypk-wq53) (abstract)
Reducing the thermal conductivity of pyrochlores by cation substitution: Insights from molecular dynamics simulations, FI Zhao and X Zhang and F Wang and Z Teng and Y Tian, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 109, e70243 (2025). (DOI: 10.1111/jace.70243) (abstract)
Tailoring microstructure and mechanical properties of sintered Cu nanoparticles, LM Du and G Schaffar and WP Jiao and K Liu and RH Poelma and V Maier-Kiener and JJ Fan and D Kiener and WD van Driel and XJ Fan and GQ Zhang, ACTA MATERIALIA, 300, 121501 (2025). (DOI: 10.1016/j.actamat.2025.121501) (abstract)
Hydrogels from Wharton's jelly as alternative to conventional extracellular matrix-based constructs, A Lavrand and L Adam and A Da Rocha and F Lemaire and C Loth and A Baldit and M Vasseaux and L Van Gulick and A Beljebbar and P Augusto and A Berquand and C Salameh and N Nassif and F Boulmedais and C Mauprivez and E Brenet and H Kerdjoudj, INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES, 328, 147552 (2025). (DOI: 10.1016/j.ijbiomac.2025.147552) (abstract)
Rough surfaces promote particle bonding during high-speed collision, HY Yao and JQ Hu, SURFACES AND INTERFACES, 73, 107619 (2025). (DOI: 10.1016/j.surfin.2025.107619) (abstract)
Ability and adsorption processes of anionic dye by polymer and surfactant-based organoclays, LL Zhang and A Zaoui and W Sekkal, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 151, 251-263 (2025). (DOI: 10.1016/j.jiec.2025.03.051) (abstract)
Tunable energy landscape of screw dislocation cores by compositional fluctuations in bcc high-entropy alloys from first-principles calculations, PPPO Borges and RO Ritchie and M Asta, PHYSICAL REVIEW MATERIALS, 9, 093602 (2025). (DOI: 10.1103/2xb2-7nn7) (abstract)
Contact electrification of organic liquid-metal interfaces induced by interfacial energy level shift, K Jiao and L Xian and BH Chen and QW Wang and CL Zhao, JOURNAL OF MATERIALS CHEMISTRY A, 13, 35701-35714 (2025). (DOI: 10.1039/d5ta03679h) (abstract)
Radiation-Induced Degradation Mechanisms in Silicon MEMS Under Coupled Thermal and Mechanical Fields, X Guo and DS Yang and JB Qiao and H Zhang and T Ye and N Wei, PROCESSES, 13, 2902 (2025). (DOI: 10.3390/pr13092902) (abstract)
Determining ion Coulomb crystal temperatures with ConvNeXt and a vision transformer, C Zhang and DW Liu and MQ Song and Y Jiang and DD Zhang and DJ Ding, PHYSICAL REVIEW A, 112, 033105 (2025). (DOI: 10.1103/qc6t-trxj) (abstract)
The interplay between grain boundary stability and grain growth in the strengthening and weakening of annealed nanograined Al and Cu: A molecular dynamics study, S Zouaoui and H Haouas and A Hassani and A Hasnaoui, JOURNAL OF ALLOYS AND COMPOUNDS, 1040, 183660 (2025). (DOI: 10.1016/j.jallcom.2025.183660) (abstract)
Non-volatile solid-state 4-(N-carbazolyl)pyridine additive for perovskite solar cells with improved thermal and operational stability, K Kim and S Yang and C Kim and J Park and S Jeong and Y Kim and J Park and Z Sun and M Kang and BJ Kang and J Oh and JS Yun and SJ Shin and C Yang and H Min, NATURE ENERGY, 10, 1427-1438 (2025). (DOI: 10.1038/s41560-025-01864-z) (abstract)
Diffusion of Polymer-Grafted Nanoparticles with Arm Retraction in Entangled Polymer Melts, YL Chen and YF Chen and ZJ Xiang and JQ Liang and L Liu and J Liu, MACROMOLECULES, 58, 9586-9595 (2025). (DOI: 10.1021/acs.macromol.5c01345) (abstract)
Reactive Molecular Dynamics Modeling of Collision-Induced Dissociation of 1-Ethyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid Ions, AM Tahsin and SJ Bell and EM Petro, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 8817-8827 (2025). (DOI: 10.1021/acs.jpca.5c05157) (abstract)
Transitional patterns on a spherical surface: from scars to domain defects of mixed lattices, WY Liu and H Xie and Y Du and BH Li and JZY Chen and Y Li, SOFT MATTER, 21, 7631-7640 (2025). (DOI: 10.1039/d5sm00697j) (abstract)
Embedded atom method potentials for Zr reparameterized at short distance, A Ghorbani and A Tamm and LK Beland, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 568, 165843 (2025). (DOI: 10.1016/j.nimb.2025.165843) (abstract)
Tube Model for Complex Polymer Knots, JS Yang and YJ Zhu and QY Qiu and WX Xu and L Dai, CHINESE JOURNAL OF POLYMER SCIENCE, 43, 2138-2149 (2025). (DOI: 10.1007/s10118-025-3405-8) (abstract)
Fast Crystallization Driven by Quasiatomic Electrons at Ultralow Temperatures, L Zhao and HX Zong and AR Oganov and XD Ding and J Sun and GJ Ackland, PHYSICAL REVIEW LETTERS, 135, 116101 (2025). (DOI: 10.1103/lp46-x2wy) (abstract)
Bridging-induced aggregation in neutral polymers: dynamics and morphologies, H Garg and S Vemparala, SOFT MATTER, 21, 7685-7696 (2025). (DOI: 10.1039/d5sm00537j) (abstract)
Monatomic glass formation through competing order balance, YC Hu and JT Zhai and LH Liu and WW Zhang and HY Bai and WH Wang and H Tanaka, NATURE COMMUNICATIONS, 16, 8183 (2025). (DOI: 10.1038/s41467-025-63221-8) (abstract)
Influence of Moisture Invasion on the Deterioration of Epoxy Resin Performance, and Modification and Enhancement Methods, SX Xin and JY Hou and L Zou and ZY Han and Z Li and HW Ren, MATERIALS, 18, 4243 (2025). (DOI: 10.3390/ma18184243) (abstract)
Study on stress transfer mechanism of thermoplastic vulcanizate considering nonlinear viscoelastic interphase: A multiscale modeling approach, LH Li and LF Ma and CX Li and CY He and XY Li, COMPOSITE STRUCTURES, 373, 119635 (2025). (DOI: 10.1016/j.compstruct.2025.119635) (abstract)
Exploring the formation and mechanical significance of short-range ordering in W-Mo-V-based on neuroevolution potential, WG Bu and PF He and JM Hao and XY Wang and R Wang and ZF Hu and JY Mo and XB Liang, MATERIALS TODAY PHYSICS, 58, 101854 (2025). (DOI: 10.1016/j.mtphys.2025.101854) (abstract)
Neuroevolution potential-driven accurate and efficient discovery of mechanical behavior and nanocluster dynamics in TiAl alloys, GF Shen and TH Gao and Q Chen and QQ Xiao and B Wang and J Huang and YJ Ruan and SP Zhang and S Li, JOURNAL OF MATERIALS CHEMISTRY C, 13, 21812-21825 (2025). (DOI: 10.1039/d5tc02960k) (abstract)
Multi-dimensional ultrasonic assisted microscale scratching of Fe-Cr alloys, CS Song and DH Xiang and YQ Li and ZQ Zhang and SK Yang and GF Gao and XB Cui, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 305, 110806 (2025). (DOI: 10.1016/j.ijmecsci.2025.110806) (abstract)
Role of lithium atoms in modulating dynamic deformation and phase transition of iron-based single crystals under cylindrically shock, JY Tan and XX Jiang and SF Xiao and ZK Tang and K Wang and WY Hu and AO Moghaddam and VS Stolyarov and AS Vasenko, JOURNAL OF ALLOYS AND COMPOUNDS, 1039, 183129 (2025). (DOI: 10.1016/j.jallcom.2025.183129) (abstract)
Catalyst-substrate interaction governs SWCNT nucleation and cap lift- off: insights from molecular dynamics simulation, L Yan and H Zhou and R Hong and WL Dong and HQ Chu, JOURNAL OF MATERIALS SCIENCE, 60, 16181-16198 (2025). (DOI: 10.1007/s10853-025-11492-3) (abstract)
Weld Formation Between Polymer Films Prepared at Different Temperatures: Insights from Molecular Dynamics Simulations, ML Mugnai and JE Seppala and PD Olmsted, MACROMOLECULES, 58, 9567-9585 (2025). (DOI: 10.1021/acs.macromol.5c00569) (abstract)
Modeling aspects of excluded volume and hydrodynamic interactions in dissipative particle dynamics simulations of highly resolved polymer chains in flow fields, S Jana and VS Krishna and P Kumar and IS Dalal, JOURNAL OF POLYMER RESEARCH, 32, 325 (2025). (DOI: 10.1007/s10965-025-04562-2) (abstract)
Computation and machine learning for materials: Past, present, and future perspectives, S Alosious and M Jiang and TF Luo, MRS BULLETIN, 50, 1212-1224 (2025). (DOI: 10.1557/s43577-025-00959-y) (abstract)
Twin formation through repeated dislocation impingement on phase boundary in Ni-based superalloys using atomistic simulations, S Chandra and MK Samal and VM Chavan, JOURNAL OF MATERIALS RESEARCH, 40, 2638-2653 (2025). (DOI: 10.1557/s43578-025-01687-4) (abstract)
Elasticity of Irida-Graphene-Based and Sun-Graphene-Based Nanotubes: A Study by Fully Atomistic Reactive Classical Molecular Dynamics Simulations, R Kalami and JM De Sousa and SA Ketabi, BRAZILIAN JOURNAL OF PHYSICS, 55, 259 (2025). (DOI: 10.1007/s13538-025-01893-9) (abstract)
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Thermo-mechanical control of second harmonic generation in a ferroelectric plastic crystal, L Ye and MY Guo and ZL Fang and WJ Xu and WX Zhang, JOURNAL OF MATERIALS CHEMISTRY C, 13, 21517-21527 (2025). (DOI: 10.1039/d5tc02880a) (abstract)
Plasma-assisted catalysis for graphene pre-nucleation: the role of high-index nickel nanocrystal surfaces, T Juraboev and F Khaydarov and QZ Zhang and A Shahzad and U Khalilov, CHEMICAL PHYSICS LETTERS, 880, 142411 (2025). (DOI: 10.1016/j.cplett.2025.142411) (abstract)
Generation and control of tungsten surface dislocations during ultrasonic elliptical vibratory cutting process, KX Wang and ZG Dong and XM Zhang and XG Guo and Y Bao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 38, 5539-5553 (2025). (DOI: 10.1016/j.jmrt.2025.08.278) (abstract)
Comparing Classical and Machine Learning Force Fields for Modeling Deformation of Metal-Organic Frameworks Relevant for Direct Air Capture, LM Brabson and AJ Medford and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 16811-16825 (2025). (DOI: 10.1021/acs.jpcc.5c04020) (abstract)
Plasticity Mechanisms in Nanostructured Cubic Boron Nitride: Internal Defects and Amorphous Layers, A Geng and ZR Liu and TF Xu and Y Zhang and D Legut and RF Zhang, ACS APPLIED MATERIALS & INTERFACES, 17, 52854-52867 (2025). (DOI: 10.1021/acsami.5c10992) (abstract)
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Decoupling the effects of topographical roughness and oxidation on the interfacial properties of carbon fiber-epoxy composites, F Vukovic and B Newman and YT Yin and GG Andersson and LC Henderson and TR Walsh, COMPOSITES SCIENCE AND TECHNOLOGY, 271, 111354 (2025). (DOI: 10.1016/j.compscitech.2025.111354) (abstract)
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Modeling magnetic properties of cobalt nanofilmsused as a component of spin hybridsuperconductor-ferromagnetic structures, A Fedotov and O Severyukhina and A Salomatina and A Sidorenko, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 16, 1557-1566 (2025). (DOI: 10.3762/bjnano.16.110) (abstract)
Enhanced ionic conductivity of rare-earth doped zirconia: Molecular dynamics simulation and solid-state synthesis, HK Wang and FY Fan and J Xu and XY Feng and QY Yang and JZ Wu and F Gao, JOURNAL OF ALLOYS AND COMPOUNDS, 1040, 183498 (2025). (DOI: 10.1016/j.jallcom.2025.183498) (abstract)
Predicting the shapes of Au55 and Au147: Force fields vs density- functional theory, SY Zhang and WL Robinson and KA Fichthorn, JOURNAL OF CHEMICAL PHYSICS, 163, 094501 (2025). (DOI: 10.1063/5.0285359) (abstract)
A quantitative theory and atomistic simulation study on the soft-sphere crystal-melt interfacial properties. II. Interfacial free energies, YS Wang and Z Liang and BB Laird and Y Yang, JOURNAL OF CHEMICAL PHYSICS, 163, 094702 (2025). (DOI: 10.1063/5.0278772) (abstract)
Mechanisms for oxygen vacancy defect migration in SrTiO3/NiO heterostructures: Effect of interface layer chemistry and misfit dislocation structure, A More and W Ebmeyer and PP Dholabhai, JOURNAL OF APPLIED PHYSICS, 138, 095304 (2025). (DOI: 10.1063/5.0283278) (abstract)
Energy-Efficient Controller Placement in Software-Defined Networks: A Heuristic Approach, S Mohanty and B Sahoo, ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING, 50, 20285-20316 (2025). (DOI: 10.1007/s13369-025-10553-8) (abstract)
Hexagonal ice density dependence on interatomic distance changes due to nuclear quantum effects, LTS de Miranda and MS Gomes and M Rossi and LS Pedroza and AR Rocha, JOURNAL OF CHEMICAL PHYSICS, 163, 094503 (2025). (DOI: 10.1063/5.0279956) (abstract)
Phonon thermal conductivity and vacancy engineering of the MoTe2/h-BN van der Waals heterostructure, S Javed and S Tasnim and P Das and AKMM Morshed, MATERIALS TODAY COMMUNICATIONS, 49, 113647 (2025). (DOI: 10.1016/j.mtcomm.2025.113647) (abstract)
Precise Ni/Co separation from spent Li-Ion batteries: Revealing the pivotal role of H2O in deep eutectic solvents, XY Hu and H Shi and YL Zheng and PH Shao and LM Yang and XB Luo, ENERGY STORAGE MATERIALS, 82, 104585 (2025). (DOI: 10.1016/j.ensm.2025.104585) (abstract)
Thermochromic Hydrogel Smart Window for Iron-Chromium Flow Batteries: Dual Band Modulation and Efficient Energy Storage, X Zeng and KR Chen and RC Zhou and MY Li and X Zhou and Z Wang and W Qiu and YP Liu and Y Zhou and Q Xu, CHEMISTRY-A EUROPEAN JOURNAL, 31, e01867 (2025). (DOI: 10.1002/chem.202501867) (abstract)
Mechanical properties and fracture dynamics of TH graphyne nanotubes: A molecular dynamics study on structural and environmental influences, K Liu and MG Yang and M Alizadeh, INTERNATIONAL JOURNAL OF MODERN PHYSICS C (2025). (DOI: 10.1142/S0129183125501426) (abstract)
A synthesis-structure-catalytic activity map for CO oxidation on dealloyed Au-Ag nanoparticles derived using multiscale simulations, PK Ayadathil and A Chatterjee, JOURNAL OF CATALYSIS, 451, 116406 (2025). (DOI: 10.1016/j.jcat.2025.116406) (abstract)
Structurally disordered lithiophilic graphene via solid-state exfoliation enables reversible lithium deposition with fast kinetics, W Choi and MS Kang and K Kim and HU Lee and SB Cho and J Choi and PJ Kim, NANO ENERGY, 145, 111444 (2025). (DOI: 10.1016/j.nanoen.2025.111444) (abstract)
A Neural-Operator Surrogate for Platelet Deformation Across Capillary Numbers, M Laudato, BIOENGINEERING-BASEL, 12, 958 (2025). (DOI: 10.3390/bioengineering12090958) (abstract)
Concentration-dependent wetting behavior of CaCl2-water droplets on a calcium-silicate-hydrate surface: Molecular insights into ion hydration and interfacial interaction, XR Hua and X Chen, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 727, 138309 (2025). (DOI: 10.1016/j.colsurfa.2025.138309) (abstract)
Molecular-level heterogeneity in deep eutectic electrolytes, M Alhanash and C Cruz and P Johansson, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 20074-20083 (2025). (DOI: 10.1039/d5cp01828e) (abstract)
Integrating Atomistic Simulations and Machine Learning to Predict Unstable Stacking Fault Energies of Refractory Non-dilute Random Alloys, R Brinlee and A Poozesh and A Nathani and A Raj and XG Li and I Ghamarian and SZ Xu, JOM, 77, 8127-8136 (2025). (DOI: 10.1007/s11837-025-07728-x) (abstract)
Enhancing the Effectiveness of Chemotherapy in Osteosarcoma by Targeting Tumour-Associated Macrophages (TAMs) through STING Activation, JC O'Donoghue and A Guitián-Caamaño and M Boyce and FE Freeman, ADVANCED THERAPEUTICS, 8, e00167 (2025). (DOI: 10.1002/adtp.202500167) (abstract)
When B 2 is Not Enough: Evaluating Simple Metrics for Predicting Phase Separation of Intrinsically Disordered Proteins, WW Oliver and WM Jacobs and MA Webb, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 9551-9565 (2025). (DOI: 10.1021/acs.jpcb.5c04955) (abstract)
Machine Learning-Driven Exploration of Composition- and Temperature- Dependent Transport and Thermodynamic Properties in LiF-NaF-KF Molten Salts for Nuclear Applications, GY Li and YH Lv and L Zhang and KW Jiang and L Zhang and YH Liu and XL Tan and T Bo, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 9418-9429 (2025). (DOI: 10.1021/acs.jpcb.5c03444) (abstract)
Utilizing the concept of risk in calibrating the vulnerability of coastal-alluvial aquifers based on machine learning methods, MF Baensaf and M Rafati and HK Moghaddam, INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY, 22, 16747-16762 (2025). (DOI: 10.1007/s13762-025-06729-2) (abstract)
Intercalation of Transition Metals into MXenes: Impact on Electronic and Pseudocapacitive Properties, S Wee and XL Lian and DG Vazquez and M Salanne and MR Lukatskaya, ACS NANO, 19, 32183-32191 (2025). (DOI: 10.1021/acsnano.5c06170) (abstract)
On the distribution of stacking faults at dissociated medium-angle grain boundaries: Crystallographic geometry and metastability, A Hinojos and DE Vizoso and DP Adams and R Dingreville and DL Medlin, ACTA MATERIALIA, 300, 121421 (2025). (DOI: 10.1016/j.actamat.2025.121421) (abstract)
Machine-Learning Potential Molecular Dynamics Reveals the Critical Role of Flexibility in Solid-Liquid Nanofluidic Friction, JY Lian and SP Jiao and WJ Yin and K Zhou, ACS NANO, 19, 32422-32431 (2025). (DOI: 10.1021/acsnano.5c08363) (abstract)
Harmonizing hydrogen nanobubbles with ammonia: molecular perspectives on a novel fuel, S Mistry and XY Wang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 172, 151199 (2025). (DOI: 10.1016/j.ijhydene.2025.151199) (abstract)
Rejuvenation of a Zr-based metallic glass originates from strong icosahedral short-range order, YW Cao and YF Yang and J Geng and L Fan and B Shi, INTERMETALLICS, 187, 108980 (2025). (DOI: 10.1016/j.intermet.2025.108980) (abstract)
Atomistic insights into the effect of heat treatment on the mechanical properties of SiCp/Al, YN Xiong and Y Shi and XY Zhang and CC Yin and X Luo and J Wang and LY Sun, JOURNAL OF ALLOYS AND COMPOUNDS, 1040, 183455 (2025). (DOI: 10.1016/j.jallcom.2025.183455) (abstract)
Microstructural and mechanical property enhancement of W-Zr alloys by nano-Al2O3, Y2O3, and La2O3 dispersions: A combined MD simulation and experimental approach, B Das and SK Sinha and A Patra and A Ghosh and S Kumar and B Choudhury and NK Mindi, JOURNAL OF ALLOYS AND COMPOUNDS, 1040, 183502 (2025). (DOI: 10.1016/j.jallcom.2025.183502) (abstract)
Unravelling the link between proton conduction and dielectric relaxation by modulating hydrogen-bonded motifs in zincophosphate-based coordination polymers: mechanistic insights supported by molecular dynamics simulation, JJ Liu and B Huang and CG Wan and XQ Liang and ZY Wang and B Zhang and F Zhang and L Feng and C Wen, INORGANIC CHEMISTRY FRONTIERS, 12, 8424-8444 (2025). (DOI: 10.1039/d5qi01176k) (abstract)
Rigid m-percolation in limited-valence gels, JC Neves and JM Tavares and NAM Araújo and CS Dias, PHYSICAL REVIEW E, 112, 035406 (2025). (DOI: 10.1103/ldjf-nnrv) (abstract)
Modeling and quantitative characterization of the non-constant multilayer adsorption structure of CO2 on organic pore surfaces: Based on the improved Ono-Kondo lattice model, F Miao and XT Chen and JZ Jia and XY Liu and YY Tu and D Wu, CHEMICAL ENGINEERING JOURNAL, 522, 167666 (2025). (DOI: 10.1016/j.cej.2025.167666) (abstract)
Counter ion dependent adsorption and diffusion of aqueous uranyl ions in slit pores of lizardite and kaolinite clays: a molecular dynamics simulation study, AP Singh and M Chopra and N Choudhury, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 21633-21653 (2025). (DOI: 10.1039/d5cp01962a) (abstract)
Discrete unified gas kinetic scheme and its application in multi-scale heat conduction, C Zhang and ZL Guo, ACTA PHYSICA SINICA, 74, 174702 (2025). (DOI: 10.7498/aps.74.20250694) (abstract)
Diffuson-Dominated Thermal Transport Crossover From Ordered to Liquid- Like Cu3BiS3: The Negligible Role of Ion Hopping, JC Yue and JZ Zheng and XC Shen and K Maji and C- Yang and SY Lin and P Lemoine and E Guilmeau and YH Liu and T Cui, SMALL, 21, e06386 (2025). (DOI: 10.1002/smll.202506386) (abstract)
Improving Zebra Optimization Algorithm via Fitness-Distance Balance Strategy: Application to AVR-LFC System, Ö Öztürk and B Çavdar and E Sahin and Ö Akyazi, OPTIMAL CONTROL APPLICATIONS & METHODS, 46, 2771-2798 (2025). (DOI: 10.1002/oca.70028) (abstract)
Improved DV-HOP localization algorithm based on grey wolf optimization, SQ Yang and XH Wang, INTERNATIONAL JOURNAL OF MODERN PHYSICS C (2025). (DOI: 10.1142/S012918312650018X) (abstract)
Molecular Insights into the Interfacial Adhesion and Chain Adsorption of Silicone Polymers via Nanoindentation, Z Wu and MN Salimi and DC Webster and AB Croll and WJ Xia, MACROMOLECULES, 58, 9763-9775 (2025). (DOI: 10.1021/acs.macromol.5c01840) (abstract)
Investigating Morphology and Diffusion in Simulations of Precise Anion- Conducting Polymers, WF Drayer and EM Duan and JC Johnson and KI Winey and AL Frischknecht, MACROMOLECULES, 58, 10017-10025 (2025). (DOI: 10.1021/acs.macromol.5c01789) (abstract)
Equilibrium Separation of Siloxanes in Metal-Organic Frameworks, JY Chng and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 16844-16854 (2025). (DOI: 10.1021/acs.jpcc.5c04283) (abstract)
Impact of Electric Field on the Structural Dynamics of Water and Adsorbed Molecules near an Electrode Surface: Simulations of 2D IR Experiments, K Kwac and MT Zanni and MH Cho, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 9495-9505 (2025). (DOI: 10.1021/acs.jpcb.5c04071) (abstract)
Atomic Insights into Oxygen Vacancy Generation of Titania Nanoparticles via High-Temperature Gas-Phase Synthesis Routes, LF Tu and H Meng and Q Mao and H Pitsch and YH Ren, CHEMISTRY OF MATERIALS, 37, 7368-7376 (2025). (DOI: 10.1021/acs.chemmater.5c01719) (abstract)
Programmable Entanglement of Granular Mechanical Metamaterials, A Rezanejad and M Mousa and CD Lorenz and M Howard and AE Forte, ADVANCED FUNCTIONAL MATERIALS, 35, e16484 (2025). (DOI: 10.1002/adfm.202516484) (abstract)
Enhanced Thermal Transport in Aramid Composite Films via Intrinsic Interfacial Interaction and Synergistic Orientation, CC Luo and H Wang and HH Zhu and J Zhou and Y Ding and YY Liu and TH Liu and B Yao and WG Ma, ACS APPLIED MATERIALS & INTERFACES, 17, 52694-52705 (2025). (DOI: 10.1021/acsami.5c13294) (abstract)
Unveiling Origins of Mixed Quantum-Well Width Distributions in 2D Ruddlesden-Popper Perovskites via Machine Learning-Enabled Multiscale Simulations, S Najman and PY Yang and YX Yang and HYT Chen and CW Pao and CC Chang, SMALL METHODS, 9, e00961 (2025). (DOI: 10.1002/smtd.202500961) (abstract)
Constructing High-Entropy Molecular Networks on Metal Surfaces, JY Lu and XY Zhang and D Nieckarz and SX Yuan and CY Li and W Rzysko and YZ Li and P Szabelski and Q Sun, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 33597-33606 (2025). (DOI: 10.1021/jacs.5c08377) (abstract)
Interplay between H atoms and characteristic microstructure features in 2100 MPa grade full pearlite steel wire for bridge cable, L Jia and CY Hu and MJ Zhang and HY Dong and XX Zhu and L Cheng and HJ Xue and J Zhao and KM Wu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 172, 151226 (2025). (DOI: 10.1016/j.ijhydene.2025.151226) (abstract)
Constraining Earth's core composition from inner core nucleation, AJ Wilson and CJ Davies and AM Walker and D Alfè, NATURE COMMUNICATIONS, 16, 7685 (2025). (DOI: 10.1038/s41467-025-62841-4) (abstract)
Anomalous self-diffusion in tungsten and molybdenum: Exonerating the di-vacancy contribution and the key role of interatomic interaction, C Lapointe and AR Zhong and TD Swinburne and F Bruneval and MC Marinica, PHYSICAL REVIEW MATERIALS, 9, 093801 (2025). (DOI: 10.1103/c612-psgt) (abstract)
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Conserved interfaces mediate multiple protein-protein interactions in a prokaryotic metabolon, S Bhattacharyya and S Ranganathan and S Chowdhury and B Adkar and M Khrapko and E Shakhnovich, MOLECULAR SYSTEMS BIOLOGY, 21, 1490-1521 (2025). (DOI: 10.1038/s44320-025-00139-9) (abstract)
Study on the Mechanical Response and Deformation Mechanisms of AlxCoCrFeNi High-Entropy Alloys, JC Li and YY Chen and ZY Fang and ZK Wei and JQ Ren and HT Xue and XF Lu and FL Tang, JOM, 77, 8083-8100 (2025). (DOI: 10.1007/s11837-025-07715-2) (abstract)
New Insights into the Electrochemical Nitrate Reduction Reaction on Cu(111) from Theoretical Calculations, A Priyadarsini and S Kattel, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 16569-16582 (2025). (DOI: 10.1021/acs.jpcc.5c02461) (abstract)
An Atomistic Study of Reactivity in Solid-State Electrolyte Interphase Formation for Li/Li7P3S11, BY Li and V Karan and AD Kaplan and MJ Wen and KA Persson, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 16043-16054 (2025). (DOI: 10.1021/acs.jpcc.5c03589) (abstract)
Accelerating the Structure Exploration of Diverse Bi-Pt Nanoclusters via Physics-Informed Machine Learning Potential and Particle Swarm Optimization, R Vangheluwe and C Clavaguéra and M Truong and D Domin and HC Pham and M Marinica and N Van-Oanh, CHEMPHYSCHEM, 26, 2500268 (2025). (DOI: 10.1002/cphc.202500268) (abstract)
Optimal Chirality Enhances Long-Range Fluctuation-Induced Interactions in Active Fluids, H Fatemi and H Khalilian and J Sarabadani and R Shaebani, ADVANCED SCIENCE, 12, e09539 (2025). (DOI: 10.1002/advs.202509539) (abstract)
Large-scale Investigations of Water Diffusion in Metal-Organic Frameworks with One-Dimensional Channels, IT Sung and LC Lin, ACS APPLIED MATERIALS & INTERFACES, 17, 52223-52235 (2025). (DOI: 10.1021/acsami.5c12959) (abstract)
NVNMD-v2: Scalable and Accurate Deep Learning Molecular Dynamics Model Based on Non-Von Neumann Architectures, XY Yu and G Yang and ZY Zhao and JH Li and XY Xiao and X Zhang and J Liu and PH Mo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 8918-8932 (2025). (DOI: 10.1021/acs.jctc.5c01050) (abstract)
Molecular Dynamics Simulations of Electrical Conductivity of NaCl Solutions at High Temperatures and Pressures, R Chattopadhyay and S Jahn, ACS EARTH AND SPACE CHEMISTRY, 9, 2313-2323 (2025). (DOI: 10.1021/acsearthspacechem.5c00139) (abstract)
Mechanistic insights into superionic thioarsenate argyrodite solid electrolytes via machine learning interatomic potentials, M Jang and K Park and Y Lee and JH Shim and K Kim and S Yu, JOURNAL OF MATERIALS CHEMISTRY A, 13, 33203-33211 (2025). (DOI: 10.1039/d5ta05538e) (abstract)
Discovering high-strength alloys via physics-transfer learning, YJ Zhao and HB Zhou and Z Zhang and ZX Bo and B Sun and MQ Jiang and ZP Xu, MATTER, 8, 102377 (2025). (DOI: 10.1016/j.matt.2025.102377) (abstract)
Atomic-scale insights into the microscopic strengthening mechanisms of aluminum matrix composite during uniaxial tension deformation via molecular dynamics simulations, YH Zhao and R Wang and L Chen and XS Kong and YJ Guan and JW Tang, JOURNAL OF MANUFACTURING PROCESSES, 152, 1295-1309 (2025). (DOI: 10.1016/j.jmapro.2025.08.068) (abstract)
Emerging extra-large pore zeolites as adsorbents for antibiotics: A comparative computational study, J Brauer and M Fischer, MICROPOROUS AND MESOPOROUS MATERIALS, 398, 113832 (2025). (DOI: 10.1016/j.micromeso.2025.113832) (abstract)
Mechanical crease in 2D materials-A platform for large spin splitting and persistent spin helix, S Gupta and MN Mattur and BI Yakobson, MATTER, 8, 102378 (2025). (DOI: 10.1016/j.matt.2025.102378) (abstract)
Investigation of the thinning mechanisms of Cu/Ti heterostructure in the through glass via wafer, KZ Xu and YQ Zhou and WB Hui and YX Chen and ZN Yu and JG Xie and CJ Wang and FL Zhu, SURFACES AND INTERFACES, 73, 107573 (2025). (DOI: 10.1016/j.surfin.2025.107573) (abstract)
Directional Entropy Bands for Surface Characterization of Polymer Crystallization, E Tourani and BJ Edwards and B Khomami, POLYMERS, 17, 2399 (2025). (DOI: 10.3390/polym17172399) (abstract)
Polytetrafluoroethylene (PTFE) Lubrication of Rolling Point Contacts by Double Transfer Films: Relationships between Friction and Lubricant Film Distribution Revealed by Spacer Layer Imaging and Molecular Dynamics, T Reichenbach and S von Goeldel and S Peeters and G Vokolos and F König and G Jacobs and G Moras and M Moseler, TRIBOLOGY TRANSACTIONS, 68, 1102-1113 (2025). (DOI: 10.1080/10402004.2025.2513933) (abstract)
A modified RIME algorithm with covariance learning and diversity enhancement for numerical optimization, SQ Shi and LX Zhang and YC Yin and X Yang and HL Lee, CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS, 28, 658 (2025). (DOI: 10.1007/s10586-025-05348-3) (abstract)
Hybrid Grey-Wolf Optimizer and MLP Neural Network for Shear Capacity Prediction of Slender FRP-RC Beams, N Zafarani and Y Sharifi, INTERNATIONAL JOURNAL OF CIVIL ENGINEERING, 23, 2341-2359 (2025). (DOI: 10.1007/s40999-025-01155-4) (abstract)
Generalized modeling of carbon film deposition growth via hybrid MD/MC simulations with machine-learning potentials, YT Liu and TH Gao and QQ Xiao and YJ Ruan and Q Chen and B Wang and J Huang, NPJ COMPUTATIONAL MATERIALS, 11, 285 (2025). (DOI: 10.1038/s41524-025-01781-5) (abstract)
Machine learning augmented design of 2D magnet with planar cyclo- tetranitrogen: ambient thermal stability from quantum to mesoscale, D Fan and K Zheng and HF Li and JJ He and P Lyu, NPJ COMPUTATIONAL MATERIALS, 11, 286 (2025). (DOI: 10.1038/s41524-025-01763-7) (abstract)
Unveiling Plastic Deformation Mechanisms of Diamond-Like Carbon under Nanoindentation Using Molecular Dynamics Simulation, KK Meng and X Zhang and XL An and X Tan, LANGMUIR, 41, 24871-24881 (2025). (DOI: 10.1021/acs.langmuir.5c03402) (abstract)
Interfacial Behavior of PNIPAM Brushes under Shear and Thermal Stimuli: The Role of Grafting Density, XF Liang and CZ Li and Y Zhu and SL Liu, LANGMUIR, 41, 24582-24592 (2025). (DOI: 10.1021/acs.langmuir.5c02932) (abstract)
Thermoplasmonics of Gold-Core Silica-Shell Colloidal Nanoparticles under Pulse Illumination, J El Hajj and G Ledoux and S Merabia, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 16355-16370 (2025). (DOI: 10.1021/acs.jpcc.5c03932) (abstract)
Experimental study and molecular dynamics simulation of 2A12 aluminum alloy diffusion bonded joint with Ag interlayer, CJ Guo and YY Pei and YX Sun and LL Zhang and YX Shen and P Guo and P Liu and RL Qiao and C Jiang and Q Zhang, JOURNAL OF MATERIALS SCIENCE, 60, 17860-17875 (2025). (DOI: 10.1007/s10853-025-11421-4) (abstract)
Exact results in stochastic processes with division, death, and diffusion: Spatial correlations, marginal entropy production, and macroscopic currents, S Cameron and E Tjhung, PHYSICAL REVIEW E, 112, 034109 (2025). (DOI: 10.1103/b9n6-mynw) (abstract)
Influence of Pressure on the Co-nonsolvency Effect of Homopolymer in Solutions: A Molecular Dynamics Simulation Study, ZY Wang and XY Li and Z Wang and YH Yin and R Jiang and PF Zhang and BH Li, CHINESE JOURNAL OF POLYMER SCIENCE, 43, 1929-1938 (2025). (DOI: 10.1007/s10118-025-3400-0) (abstract)
Mechanistic insights into photoplasticity of CdTe, K Luo and R Zhou and Q An, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 305, 110765 (2025). (DOI: 10.1016/j.ijmecsci.2025.110765) (abstract)
Orientation-dependent surface radiation damage in β-Ga2O3 explored by atomistic simulations, TQ Liu and ZY Li and JL Zhao and XY Fei and JR Feng and YJ Zuo and MY Hua and YZ Guo and S Liu and ZF Zhang, ACTA MATERIALIA, 300, 121484 (2025). (DOI: 10.1016/j.actamat.2025.121484) (abstract)
Bridging grain orientation and rotation behavior via sequential slip activation in CoCrNi alloys, ZW Huang and Z Liu and N Lin and ZC Miao and DH Wen and AD Wang and XD Hou and WL Song and B Wang and YT Zhu and CT Liu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 945, 149060 (2025). (DOI: 10.1016/j.msea.2025.149060) (abstract)
Failure behavior of graphene defects under high-stress: Nanowear at step edges and in-plane defects with preferential zigzag-oriented fracture, C Tang and L Chen and L Wang and XQ Deng and HJ Yang and SS Wang and LM Qian, CARBON, 244, 120739 (2025). (DOI: 10.1016/j.carbon.2025.120739) (abstract)
Manipulating the heterostructure and architecture of Cu/CuO catalyst towards pH-universal hydrogen evolution reaction, JY Wang and Y Guo and HS Li and CP He and LL Wang and YZ Cao and J He and HW Jing and XM Wang and L Zhao, SURFACES AND INTERFACES, 73, 107568 (2025). (DOI: 10.1016/j.surfin.2025.107568) (abstract)
Harnessing large vision and language models in agriculture: a review, HY Zhu and S Qin and M Su and CZ Lin and AJ Li and JF Gao, FRONTIERS IN PLANT SCIENCE, 16, 1579355 (2025). (DOI: 10.3389/fpls.2025.1579355) (abstract)
Molecular mechanism of electrostatic field-enhanced water vapour absorption at the gas-solution Interface, FS Fan and YG Yin and GY Xu and WH Chen and CN Markides, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 169, 109610 (2025). (DOI: 10.1016/j.icheatmasstransfer.2025.109610) (abstract)
Atomistic simulation study of the diffusion and growth mechanisms of Ti thin films on Si(100) surfaces for betavoltaic cell, HZ Zhang and KH Long and YZ Han and CK Shen and MH Tu and BL Zhang, NUCLEAR SCIENCE AND TECHNIQUES, 36, 165 (2025). (DOI: 10.1007/s41365-025-01741-0) (abstract)
Influence of interface structure on the bonding strength between alumina and diamondlike carbon deposited by plasma-enhanced chemical vapor deposition, ZJ An and JP Zhao and DL Liu and JC Chen and CY Han and SY Cao, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 43, 053401 (2025). (DOI: 10.1116/6.0004659) (abstract)
The role of grain boundary character on hydrogen energetics and kinetics in tungsten: Insights from atomic-scale modeling, XR Zheng and XS Kong and C Liu and X Zhou, ACTA MATERIALIA, 296, 121267 (2025). (DOI: 10.1016/j.actamat.2025.121267) (abstract)
Stress distributions in soft particle glasses: Insights from a thermodynamic model, M Bantawa and P Edera and M Cloitre and RT Bonnecaze, JOURNAL OF RHEOLOGY, 69, 611-620 (2025). (DOI: 10.1122/8.0000921) (abstract)
A Thermomechanical Framework for the Critical Temperature in Nanotube Structural Transitions, FY Zhu and TQ Ying and Y Chen and TC Chang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 92, 091004 (2025). (DOI: 10.1115/1.4068470) (abstract)
Efficient Diffusion Models: A Comprehensive Survey From Principles to Practices, ZY Ma and YZ Zhang and GL Jia and LL Zhao and YC Ma and MJ Ma and GF Liu and KY Zhang and N Ding and JJ Li and BW Zhou, IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE, 47, 7506-7525 (2025). (DOI: 10.1109/TPAMI.2025.3569700) (abstract)
Predicting dynamic spin splitting in 2D hybrid organic-inorganic perovskites via machine learning model, S Bhattacharya and AJ Thomas and Y Kanai, CHEMICAL PHYSICS REVIEWS, 6, 031402 (2025). (DOI: 10.1063/5.0261959) (abstract)
Effects of side-chain structure and spacing on the assemblies of perfluorosulfonic acid ionomers and local oxygen transport in PEM fuel cells, ZY Zheng and MH Tang and SL Chen, NANO RESEARCH, 18, 94907682 (2025). (DOI: 10.26599/NR.2025.94907682) (abstract)
Atomic mass transport in binary metallic glasses: a case study of Mg2Ca, Al2Ca and Al4Ca, A Shankar and NK Bhatt, JOURNAL OF PHYSICS- CONDENSED MATTER, 37, 355401 (2025). (DOI: 10.1088/1361-648X/adfcac) (abstract)
An effective method for identifying cow milk powder adulteration levels in goat milk powder using hyperspectral imaging, ZT Cai and J Sun and L Shi and Y Liu and XH Wu and CX Dai, JOURNAL OF FOOD MEASUREMENT AND CHARACTERIZATION, 19, 8854-8868 (2025). (DOI: 10.1007/s11694-025-03576-0) (abstract)
Graphene-enhanced tribological behavior of CuCr alloys: a molecular dynamics study on wear resistance and friction mechanisms, ZX Xing and JZ Zhu and J Wang and HW Ren and ZY Han and QM Li, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 58, 355503 (2025). (DOI: 10.1088/1361-6463/adfdf3) (abstract)
Mechanistic investigation of annealing-induced power capacity enhancement in aluminum nitride bulk acoustic wave resonators, YQ Ren and C Gao and HY Li and X Chen and YP Zheng and Y Liu and QW Xu and Y Cai and CL Sun, PHYSICA SCRIPTA, 100, 095908 (2025). (DOI: 10.1088/1402-4896/adfe42) (abstract)
Structural stability and ion transport mechanism of divalent cation doped anti-perovskites: Insights from molecular dynamics investigation, SK Moharana and PP Kumar, PHYSICA SCRIPTA, 100, 095909 (2025). (DOI: 10.1088/1402-4896/adfe40) (abstract)
Four-Phonon Scattering and Wave-Like Phonon Tunneling Drive Glassy Ultralow Lattice Thermal Conductivity in Cs2AgInCl6, RR Ma and XX Zhang and SQ Guo and M Ge and JF Zhang and JJ Ma, CHINESE PHYSICS LETTERS, 42, 090709 (2025). (DOI: 10.1088/0256-307X/42/9/090709) (abstract)
Laser-Induced Heterostructuring of Graphene Passivated Nanoscale Black Phosphorus Frameworks for Lithium-Ion Battery Anodes, S Deshmukh and P Jakobczyk and K Pyrchla and M Brzhezinskaya and M Ficek and B Yang and NJ Yang and R Bogdanowicz, SMALL, 21, e04480 (2025). (DOI: 10.1002/smll.202504480) (abstract)
The transformative role of machine learning in advancing MOF membranes for gas separations, P Sezgin and S Keskin, CHEMICAL PHYSICS REVIEWS, 6, 031303 (2025). (DOI: 10.1063/5.0278371) (abstract)
Many-body dissipative particle dynamics simulation of droplet dynamic behavior on stripe-patterned surfaces, L Xing and YJ Zhang and Y Zhao, PHYSICS OF FLUIDS, 37, 092007 (2025). (DOI: 10.1063/5.0278335) (abstract)
Multi-scale simulation of relative permeability of pore network in tight reservoir with boundary slip and wettability effect, JR Wang and YT Liu and Y Song and ZY Lin and L Xue and RK Chai, PHYSICS OF FLUIDS, 37, 092009 (2025). (DOI: 10.1063/5.0286613) (abstract)
Revisiting point defect thermodynamics in group IVB and VB transition metal carbides, C Jiang and LK Aagesen and J Gan, COMPUTATIONAL MATERIALS SCIENCE, 260, 114238 (2025). (DOI: 10.1016/j.commatsci.2025.114238) (abstract)
Compositional effects on structure, dynamics, thermodynamic and mechanical properties of Zr-Cu-Al alloys, KG Soni and JP Anadani and MB Vahiya and KN Lad, JOURNAL OF NON-CRYSTALLINE SOLIDS, 667, 123749 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123749) (abstract)
Redefining flow regimes in sub-nanometer carbon channels under life- scale confinement, M Masuduzzaman and C Bakli and M Barisik and B Kim, PHYSICS OF FLUIDS, 37, 092014 (2025). (DOI: 10.1063/5.0284134) (abstract)
Molecular dynamic simulations of carbon coated aluminum nanoparticle with core-shell structure for oxidation resistance behaviors and mechanism, HB Liu and WJ Ma and ZH Chen and L Wang, AIP ADVANCES, 15, 095116 (2025). (DOI: 10.1063/5.0289209) (abstract)
Coalescence-induced droplet jumping on nanodimpled surfaces: A molecular dynamics study, SY Wang and ZJ Wang and DQ Wang and YF Wang and YB Wang and BX Zhang and YR Yang and CL Huang and XD Wang, PHYSICS OF FLUIDS, 37, 092020 (2025). (DOI: 10.1063/5.0288679) (abstract)
Phonon Angular Momentum Generation in Single-Stranded Helix Structure, H Sun and JQ Chen and QX Wang and XL Zeng and J Zhou and LF Zhang, CHINESE PHYSICS LETTERS, 42, 090711 (2025). (DOI: 10.1088/0256-307X/42/9/090711) (abstract)
Effect of impact velocity on spall behaviors of nanocrystalline iron: Molecular dynamics study, LQ Chen and K Zhao and K Zhang and ZZ Wen and HJ Mei and ZB Xiong, CHINESE PHYSICS B, 34, 096201 (2025). (DOI: 10.1088/1674-1056/add4ff) (abstract)
How to Bridge the Gap Between Modalities: Survey on Multimodal Large Language Model, SZ Song and XP Li and SS Li and S Zhao and J Yu and J Ma and XG Mao and WM Zhang and M Wang, IEEE TRANSACTIONS ON KNOWLEDGE AND DATA ENGINEERING, 37, 5311-5329 (2025). (DOI: 10.1109/TKDE.2025.3527978) (abstract)
A molecular dynamics study on amorphization and material removal mechanisms in CMP of polycrystalline diamond, WX Zhang and Z Song and Y Pu and ZZ Li and XG Guo, SURFACES AND INTERFACES, 72, 107205 (2025). (DOI: 10.1016/j.surfin.2025.107205) (abstract)
Strain rate effects on the atomic structure and plastic deformation of a CuZr metallic glass, N Amigo, PHYSICA SCRIPTA, 100, 095944 (2025). (DOI: 10.1088/1402-4896/ae05d2) (abstract)
Semiregular tessellation of electronic lattices in untwisted bilayer graphene under anisotropic strain gradients, ZY Liu and XH Kong and ZD Li and ZW Wu and LW Zhou and C Wang and W Ji, CHINESE PHYSICS B, 34, 097309 (2025). (DOI: 10.1088/1674-1056/adfb54) (abstract)
Temperature dependence of the oxidation resistance of the monolayer h-BN: a ReaxFF molecular dynamics study, DF Qu and ZX Zhu and M Zheng and B Song and XC Wei and YJ Shen and H Tan and CL Lei, PHYSICA SCRIPTA, 100, 095409 (2025). (DOI: 10.1088/1402-4896/ae06cf) (abstract)
Enhancing interfacial thermal transport in GaN-diamond heterointerfaces through thermally induced mixing layers, YF Qu and WB Hu and F Wang and BQ Ren and JJ Ding and HX Chen and SL Wu and HX Wang, PHYSICA SCRIPTA, 100, 095963 (2025). (DOI: 10.1088/1402-4896/ae0832) (abstract)
Influence of Σ5 grain boundaries on crack propagation mechanisms in Ni3Al by molecular dynamics method, XH Qu and C Feng and L Ma, AIP ADVANCES, 15, 095320 (2025). (DOI: 10.1063/5.0279333) (abstract)
General reactive element-based machine learning potentials for heterogeneous catalysis, CX Yang and CY Wu and WB Xie and DQ Xie and P Hu, NATURE CATALYSIS, 8, 891-904 (2025). (DOI: 10.1038/s41929-025-01398-3) (abstract)
On supersaturated hydrogen in water: Emphasis on homogeneous nucleation and stability of bulk nanobubbles, SD Wang and XK Huang and XQ Mao and HQ Wei and GQ Shu and JY Pan, PHYSICS OF FLUIDS, 37, 092035 (2025). (DOI: 10.1063/5.0291984) (abstract)
Recognizing and controlling water friction in nanoconfinement from the first water layer, Y Zhao and LY Bao and XL Fan and F Zhou, FRICTION, 13, 9441032 (2025). (DOI: 10.26599/FRICT.2025.9441032) (abstract)
An adaptive dung beetle optimizer based on an elastic annealing mechanism and its application to numerical problems and optimization of Reed-Muller logic circuits, LX Miao and ZX He and XJ Zhao and YJ Wang and XD Zhang and K Yu and LM Xiao and ZS Huo, FRONTIERS OF INFORMATION TECHNOLOGY & ELECTRONIC ENGINEERING, 26, 1577-1595 (2025). (DOI: 10.1631/FITEE.2400967) (abstract)
On the problem of thermodynamic fluctuations in computer simulations, MV Kondrin and YB Lebed and YD Fomin and VV Brazhkin, PHYSICS-USPEKHI, 68, 941-946 (2025). (DOI: 10.3367/UFNe.2025.05.039902) (abstract)
Modelling performance of artificial neural networks trained with metaheuristic algorithms on Hg(II) adsorption, N Öztürk and HB Sentürk, INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY, 22, 16837-16864 (2025). (DOI: 10.1007/s13762-025-06737-2) (abstract)
Binary Mixtures of Ionic Liquids to Enhance Dicationic Ionic Liquid Performance: Insights from Molecular Dynamics Simulations and Quantum Mechanics, ZO Memar and M Moosavi and Z Keyvanfard, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 9190-9205 (2025). (DOI: 10.1021/acs.jpcb.5c02254) (abstract)
Grey Wolf Optimizer Based on Variable Population and Strategy for Moving Target Search Using UAVs, ZY Li and ZZ Bai and BW Hou, DRONES, 9, 613 (2025). (DOI: 10.3390/drones9090613) (abstract)
Molecular modeling of ice crystallization and salt rejection mechanisms in freeze desalination, K El Kadi and HT Zhang and S Murad and I Janajreh, SEPARATION AND PURIFICATION TECHNOLOGY, 364, 132334 (2025). (DOI: 10.1016/j.seppur.2025.132334) (abstract)
Molecular adsorbate effects on graphite-silica superlubricity: A ReaxFF investigation, MC Perovich and LE Paniagua-Guerra and Q Mao and SH Kim and ACT van Duin and B Ramos-Alvarado, FRICTION, 13, 9441055 (2025). (DOI: 10.26599/FRICT.2025.9441055) (abstract)
Shape Memory Graphene with Ultrahigh Specific Energy Dissipation, DT Ho and U Schwingenschlögl, ADVANCED SCIENCE, 12, e08910 (2025). (DOI: 10.1002/advs.202508910) (abstract)
Friction at the homogenous and heterogenous interfaces of penta- graphene and B2N4, L Chen and YC Lai and ZH Ma and H Wang and TF Cao and JQ Shi and F Zhou and WM Liu and XL Fan, FRICTION, 13, 9441008 (2025). (DOI: 10.26599/FRICT.2025.9441008) (abstract)
Kdhiera: boosting self-supervised masked video modeling via hierarchical knowledge distillation, YL Wang and H Liang and MW Shao and Q Zhang, CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS, 28, 566 (2025). (DOI: 10.1007/s10586-025-05262-8) (abstract)
Strength of 2D materials with multiple defects, GQ Zhang and HS Qin and YL Liu, THIN-WALLED STRUCTURES, 217, 113897 (2025). (DOI: 10.1016/j.tws.2025.113897) (abstract)
Atomistic simulation of crack tip shielding effect due to embedded nanoparticles in amorphous carbon, SS Aditya and MD Al Amin and S Roy, THEORETICAL AND APPLIED FRACTURE MECHANICS, 140, 105198 (2025). (DOI: 10.1016/j.tafmec.2025.105198) (abstract)
Emergence of Polymer-Networked Nanoparticle Structures as Primitive Neuromorphic Computing States, YN Zhao and XF Wei and R Hernandez, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 8432-8440 (2025). (DOI: 10.1021/acs.jpca.5c02941) (abstract)
Enabling accurate modelling of materials for a solid electrolyte interphase in lithium-ion batteries using effective machine learning interatomic potentials, WQ Li and G Wu and JM Arce-Ramos and YH Lau and MF Ng, MATERIALS HORIZONS, 12, 10770-10781 (2025). (DOI: 10.1039/d5mh01343g) (abstract)
Template-based bicontinuous nanoporous graphene: Computational design, thermal stability, and mechanical response, L Yang and PS Branicio, COMPUTATIONAL MATERIALS SCIENCE, 260, 114135 (2025). (DOI: 10.1016/j.commatsci.2025.114135) (abstract)
A novel Ni-based alloy design: Composition-structure-property interplay and microscopic deformation mechanisms, YX Ge and Q Gao and JQ Ren and YK Wu and Q Wang and DN Gao and JC Li and HT Xue and XF Lu, JOURNAL OF ALLOYS AND COMPOUNDS, 1039, 183372 (2025). (DOI: 10.1016/j.jallcom.2025.183372) (abstract)
Development of a TaN-Ce Machine Learning Potential and Its Application to Solid-Liquid Interface Simulations, YH Zhang and JF Cai and HJ Chen and XM Lv and BW Huang, METALS, 15, 972 (2025). (DOI: 10.3390/met15090972) (abstract)
Atomic-Scale Synergy of Dynamic Electric Fields and Ru Catalyst Architectures in Plasma-Catalyst NH3 Synthesis: A ReaxFF MD/DFT Mechanistic Study and Experiment, XY Lu and Q Chen and J Chen and MH Liang and SY Zhou, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 13, 15016-15026 (2025). (DOI: 10.1021/acssuschemeng.5c05345) (abstract)
Role of Crosslinking and Backbone Segmental Dynamics on Ion Transport in Hydrated Anion-Conducting Polyelectrolytes, ZY Wang and K Wang and C Eom and YX Chen and G Sun and M Kim and JMM de Oca and DY Liang and K Bagchi and SN Patel and JJ de Pablo and PF Nealey, ADVANCED FUNCTIONAL MATERIALS, 35, e14589 (2025). (DOI: 10.1002/adfm.202514589) (abstract)
Cell-scale dynamic modeling of membrane interactions with arbitrarily shaped particles, DA Redwan and J Reicher and X Yong, SOFT MATTER, 21, 7420-7432 (2025). (DOI: 10.1039/d5sm00567a) (abstract)
Chromium doping effects on UO2 grain boundary chemistry: A combined experimental and modeling approach, AJ Terricabras and COT Galvin and M Kosmidou and M Pena and A van Veelen and WD Neilson and SJ Dillon and MWD Cooper and DA Andersson and SC Finkeldei and JT White, JOURNAL OF NUCLEAR MATERIALS, 617, 156114 (2025). (DOI: 10.1016/j.jnucmat.2025.156114) (abstract)
Simulations of Mpemba effect in water and Lennard-Jones models, S Ghosh and P Pathak and S Chatterjee and SK Das, COMMUNICATIONS PHYSICS, 8, 359 (2025). (DOI: 10.1038/s42005-025-02251-6) (abstract)
Effects of temperature and point defects on the mechanical behavior of Ni-Rich NiTi shape memory alloy under Quasi-Static uniaxial loading, AR Sameti and F Forughian, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 748 (2025). (DOI: 10.1007/s00339-025-08886-0) (abstract)
Influence of Nanoporous Carbide-Derived Carbon Electrode Morphology on Charge Accumulation in Supercapacitors, K Sarkar and MA Talukder, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 15949-15961 (2025). (DOI: 10.1021/acs.jpcc.5c03167) (abstract)
Slip Versus Twinning Competition at 113/<110> Crack Tip in BCC Iron: An Atomistic Simulation Study, J Veerababu and A Nagesha and V Shankar, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 34, 24645-24653 (2025). (DOI: 10.1007/s11665-025-11863-6) (abstract)
Research on Optimizing the Steel Fiber/CSH Interface Performance Based on Ca/Si Ratio, YL Luan and YM Wu and RN Wang and DB Cai and LZ Zhang and PX Luan, MATERIALS, 18, 4049 (2025). (DOI: 10.3390/ma18174049) (abstract)
Mechanistic Insights into 5-Fluorouracil Adsorption on Clinoptilolite Surfaces: Optimizing DFT Parameters for Natural Zeolites, Part II, L Saeed and M Fischer, APPLIED SCIENCES-BASEL, 15, 9535 (2025). (DOI: 10.3390/app15179535) (abstract)
Peripheral heterochromatin tethering is required for chromatin-based nuclear mechanical response, AG Attar and J Paturej and OS Sariyer and EJ Banigan and A Erbas, NUCLEIC ACIDS RESEARCH, 53, gkaf763 (2025). (DOI: 10.1093/nar/gkaf763) (abstract)
Thermal properties of Na2CO3-NaCl-KCl ternary eutectic salt for high- temperature thermal energy storage: Experimental and deep potential molecular dynamics combined, HQ Tian and TY Liu and WG Zhang, JOURNAL OF CHEMICAL PHYSICS, 163, 084503 (2025). (DOI: 10.1063/5.0281150) (abstract)
Effects of guest molecular occupancy and electric field on thermal conductivity of CO2 hydrates, Y Li and KB Xiong and YX Qu and XY Shi and ZS Zhang and JY Wu, JOURNAL OF CHEMICAL PHYSICS, 163, 084504 (2025). (DOI: 10.1063/5.0286293) (abstract)
Study of concentration dependent microstructures and dynamic behaviors of aqueous CaCl2 solutions via deep potential with electrostatic interactions, YX Cui and KW Wan and XH Shi, JOURNAL OF CHEMICAL PHYSICS, 163, 084502 (2025). (DOI: 10.1063/5.0270174) (abstract)
Developing reliable machine learning interatomic potential for Fe-Cr-Ni austenitic alloys, SQ Hao and P Singh and AV Smirnov and DD Johnson and DE Alman and MC Gao, JOURNAL OF APPLIED PHYSICS, 138, 085103 (2025). (DOI: 10.1063/5.0280935) (abstract)
Development of an interatomic potential for GaxIn1-xP and its application in describing the mechanical, structural, vibrational, and thermal properties as a function of atomic ordering, CI Ribeiro-Silva and A Picinin and JP Rino, JOURNAL OF APPLIED PHYSICS, 138, 085105 (2025). (DOI: 10.1063/5.0286512) (abstract)
Wettability Regulated Two-Phase Flow of Supercritical CO2 and Water in Confined Nanochannels, K Zhang and YW Zhu and J Xia and L Zhang and RM Liu and LY Wang and RJ Wang and ZP Xu and L Zhang and C Tang, ACS APPLIED MATERIALS & INTERFACES, 17, 51421-51430 (2025). (DOI: 10.1021/acsami.5c09675) (abstract)
Dynamics of species separation induced by ultra-strong shock: A molecular dynamics investigation, ZX Yan and XY Zhang and JX Shen and H Liu and W Kang, JOURNAL OF APPLIED PHYSICS, 138, 085902 (2025). (DOI: 10.1063/5.0281819) (abstract)
Biomimetic Enamel-like Crystals: A Versatile Platform for Unraveling the Basic Mechanisms of Demineralization and Remineralization, JK Chang and M Tavakol and C Besnard and AM Korsunsky and JC Tan, ACS APPLIED MATERIALS & INTERFACES, 17, 50505-50518 (2025). (DOI: 10.1021/acsami.5c13544) (abstract)
Developing a neural network machine learning interatomic potential for molecular dynamics simulations of La-Si-P systems, L Tang and WY Xia and G Viswanathan and E Soto and K Kovnir and CZ Wang, JOURNAL OF CHEMICAL PHYSICS, 163, 084109 (2025). (DOI: 10.1063/5.0284672) (abstract)
Deep potential-driven molecular dynamics of CO ice analogs: Investigating desorption following vibrational excitation, M Infuso and S Del Fré and GAA Angulo and M Bertin and JH Fillion and AR Santamaría and M Monnerville, JOURNAL OF CHEMICAL PHYSICS, 163, 084303 (2025). (DOI: 10.1063/5.0285103) (abstract)
Stationary Droplet Levitation via the Leidenfrost Effect: A Molecular Dynamics Study, B Xu and L Guo and GM Xin, LANGMUIR, 41, 23432-23448 (2025). (DOI: 10.1021/acs.langmuir.5c02255) (abstract)
Swelling and organic solvent nanofiltration in polyimides of intrinsic microporosity membranes: Molecular simulation investigation, KY Zhang and YF Guo and JW Jiang, JOURNAL OF MEMBRANE SCIENCE, 735, 124575 (2025). (DOI: 10.1016/j.memsci.2025.124575) (abstract)
Uncovering two-step shear banding initiation in metallic glasses via complex network theory-based spatial structural parameters, YN Zhou and ZY Yang and HY Wang and LH Dai, INTERNATIONAL JOURNAL OF PLASTICITY, 193, 104456 (2025). (DOI: 10.1016/j.ijplas.2025.104456) (abstract)
Deformation Mechanism of Indium Phosphide Wafers by Spherical Indenter Radius in Nanoindentation Based on Molecular Dynamics Simulation, ZL Bai and JY Deng and XN Wen and JC Geng and H Wei and F Hui and F Qiu, JOM, 77, 7287-7299 (2025). (DOI: 10.1007/s11837-025-07607-5) (abstract)
Flow-Driven Stretch Fluctuations Govern the Nonlinear Viscoelasticity of Elongating Associative Polymer Networks, SY Liu and TC O'Connor, PHYSICAL REVIEW LETTERS, 135, 098101 (2025). (DOI: 10.1103/kgrd-8gkb) (abstract)
Effect of crystallographic orientation on tribological behavior of FeNiCrCoCu high-entropy alloy coating: A molecular dynamics study, DW Li and L Huang and JH Huang and ZY Xie, MATERIALS TODAY COMMUNICATIONS, 48, 113658 (2025). (DOI: 10.1016/j.mtcomm.2025.113658) (abstract)
Coalescence kinetics in vacuum sintering of metal injection molded polycrystalline Ti-6Al-4V alloy: Experimental and molecular dynamics study, HB Sun and ZX Tan and Z Li and HY Zhang and Y Li and D Wang and GY Wen and H Zhou, JOURNAL OF ALLOYS AND COMPOUNDS, 1039, 183307 (2025). (DOI: 10.1016/j.jallcom.2025.183307) (abstract)
Loading-mode and Al-content effects on incoherent basal-prismatic boundary migration in Ti-Al Alloys, H Zhang and WZ Li and HZ Cui and J Gu and M Song, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 305, 110735 (2025). (DOI: 10.1016/j.ijmecsci.2025.110735) (abstract)
Inhibition mechanism of nitrogen on ignition and combustion of AlH3 via ReaxFF MD simulation and reaction kinetic study, GL Li and HP Jiang and JP Liu and W Gao, CHEMICAL ENGINEERING JOURNAL, 522, 167584 (2025). (DOI: 10.1016/j.cej.2025.167584) (abstract)
Connecting shear thinning and dynamic heterogeneity in supercooled liquids by localized elasticity, KQ Zeng and DX Yu and Z Wang, JOURNAL OF CHEMICAL PHYSICS, 163, 084512 (2025). (DOI: 10.1063/5.0282802) (abstract)
Lattice Thermal Conductivity of hcp Fe-Si Alloys Determined by Machine Learning Potentials, Y Yin and C Liu and SM Zhai and Y Liu and YW Fei, GEOPHYSICAL RESEARCH LETTERS, 52, e2024GL111953 (2025). (DOI: 10.1029/2024GL111953) (abstract)
Triple junction solute segregation and the stability of nanocrystalline alloys, N Tuchinda and YN Chiu and CA Schuh, ACTA MATERIALIA, 299, 121429 (2025). (DOI: 10.1016/j.actamat.2025.121429) (abstract)
Modeling of the polymer phase transition from crystalline to conformationally disordered phase, VV Atrazhev and D Dmitriev and VI Sultanov, PHYSICAL REVIEW E, 112, 025422 (2025). (DOI: 10.1103/hnvl-c58g) (abstract)
Nature-inspired design of micro-fiber skeleton structure of polyphenylene sulfide hollow fiber membrane for wastewater treatment in extreme environments, WL Liu and GF Yang and ME Zhang and S Wang and YR Du and JQ Wu and SH Yuan and ML Zhang and KM Su and X Du and ZH Li, SEPARATION AND PURIFICATION TECHNOLOGY, 379, 134931 (2025). (DOI: 10.1016/j.seppur.2025.134931) (abstract)
Modulating thermal conductance at ligand/nanocrystal interfaces via oxygen-coordinated ligands, KL Wong and BT Diroll and RD Schaller and C Shao and WL Ong, NANOSCALE, 17, 21031-21041 (2025). (DOI: 10.1039/d5nr02509e) (abstract)
Effect of Carbon-Vacancy on Microwave Heating Characteristics of 3C-SiC, TL Dora and RR Mishra, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 34, 26207-26217 (2025). (DOI: 10.1007/s11665-025-11791-5) (abstract)
Thermal decomposition mechanism of melamine via ReaxFF molecular dynamics simulation, L Song and Z Mei and J Ye and TL Ren and X Ma and T Fang and DQ Wang and XH Ju, JOURNAL OF MOLECULAR MODELING, 31, 258 (2025). (DOI: 10.1007/s00894-025-06477-7) (abstract)
First-Principles Study of Stable Local Structures and Mg
Insertion/Detachment Mechanism During Charge-Discharge of Spinel Mg(Co,
Ni, Mn, Al)
Molecular-Scale Interactions at Mineralized Collagen Interfaces Prevent Network Percolation, Preserving Compliance, ACS de Alcântara and M Milazzo and E Khare and MS Skaf and S Thomopoulos and GM Genin and MJ Buehler, ACS NANO, 19, 31350-31362 (2025). (DOI: 10.1021/acsnano.5c04697) (abstract)
Grain boundary effects on brittle-to-ductile transition in Aluminum bicrystals, W Velilla-Díaz and S Vargas and R Guillén-Rujano and DF Mendoza and A Pacheco-Sanjuán, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 301, 110733 (2025). (DOI: 10.1016/j.ijmecsci.2025.110733) (abstract)
Multiscale simulation framework for the electromechanical behavior of large polymer based structures on the example of PEDOT:PSS, S Kampmann and A Croy and A Dianat and G Cuniberti, COMPUTATIONAL MATERIALS SCIENCE, 260, 114182 (2025). (DOI: 10.1016/j.commatsci.2025.114182) (abstract)
Evolution of cavities in BCC-Fe with coexisting H and He under fusion environments, J Wang and FP Luo and T Zheng and BW Zhang and YX Liu and DH Chen and XY Xie and MH Chen and HB Zhou and F Gao and JM Xue and YG Wang and CX Wang, ACTA MATERIALIA, 299, 121477 (2025). (DOI: 10.1016/j.actamat.2025.121477) (abstract)
Breaking the curse of dimensionality: Solving configurational integrals for crystalline solids by tensor networks, DP Truong and B Nebgen and D DeSantis and DN Petsev and KO Rasmussen and BS Alexandrov, PHYSICAL REVIEW MATERIALS, 9, 083802 (2025). (DOI: 10.1103/xrbw- xr49) (abstract)
Computational screening and analysis of compatibility in mixed matrix membranes for enhanced gas separation, H Jang and J Kim, SEPARATION AND PURIFICATION TECHNOLOGY, 379, 134852 (2025). (DOI: 10.1016/j.seppur.2025.134852) (abstract)
Atomic cluster expansion interatomic potentials for lithium: Investigating the solid and liquid phases, P Srinivasan and S Puri and KP Dominguez and AP Horsfield and MR Gilbert and D Nguyen-Manh, PHYSICAL REVIEW B, 112, 054108 (2025). (DOI: 10.1103/q4nm- qyk4) (abstract)
Atomistic simulation of damage in carbon-carbon composite from impact with water droplets at hypersonic velocity, MD Al Amin and S Roy, CARBON, 245, 120729 (2025). (DOI: 10.1016/j.carbon.2025.120729) (abstract)
Gradient nanocrystalline SiC design: Grain boundary-mediated deformation mechanisms and sensitivity of gradient direction, MY Shao and C Xu and RH Hu and Z Lang and PW Li and ZX Wang and HP Liu and CM Liu, SURFACES AND INTERFACES, 73, 107505 (2025). (DOI: 10.1016/j.surfin.2025.107505) (abstract)
Pyrite-bismuth telluride heterojunction for hybrid electromagnetic-to- thermoelectric energy harvesting, R Karthik and YW Zheng and CC de Oliveira and SP Raman and PAD Autreto and A Vashisth and CS Tiwary, JOURNAL OF MATERIALS CHEMISTRY C, 13 (2025). (DOI: 10.1039/d5tc02617b) (abstract)
Generation and removal mechanisms of modified structures in single crystal diamond by nitrogen plasma-assisted polishing, CX Wang and JQ Wan and YH Huang and L Pan and ZM Chai and J Cheng and YJ Dai and Y Zou and YH Liu, SURFACES AND INTERFACES, 73, 107457 (2025). (DOI: 10.1016/j.surfin.2025.107457) (abstract)
Physical Origin of the Mass Dependence of Glass Transition Temperature and Fragility of Polymer Liquids, QL Yuan and XL Xu and JF Douglas and WS Xu, MACROMOLECULES, 58, 9528-9545 (2025). (DOI: 10.1021/acs.macromol.4c02991) (abstract)
Effects of Surface Roughness and Bonding Pressure on Cu Direct Bonding: a Molecular Dynamics Study, CD Wu and CF Liao, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 16347-16354 (2025). (DOI: 10.1021/acs.jpcc.5c03816) (abstract)
Cluster-based demand prediction: a hybrid approach with grey wolf optimizer and multilayer perceptron network, D Díaz-Bello and C Vargas- Salgado and L Montuori and M Alcázar-Ortega, CLEAN TECHNOLOGIES AND ENVIRONMENTAL POLICY, 27, 8411-8429 (2025). (DOI: 10.1007/s10098-025-03299-2) (abstract)
Multifunctional Electronic Textiles for the Simultaneous Detection and Uptake of Hydrogen Sulfide, EL Cline and JL Obeso and G Al-Kadamany and A Gutiérrez-Alejandre and P Kanaly and H Noh and E Ambrogi and JG Flores and B Blount and GW Peterson and G Barcaro and S Monti and IA Ibarra and KA Mirica, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 64, e202509883 (2025). (DOI: 10.1002/anie.202509883) (abstract)
Research on Thermal Conductivity Prediction of Natural Ester Insulating Oil Based on Transfer Learning, XG Li and JF Liu and W Li and H Zhang and CY Liu and X Li and YQ Lin, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 13, 14316-14326 (2025). (DOI: 10.1021/acssuschemeng.5c03294) (abstract)
Strong crystalline thermal insulation induced by extended antibonding states, RH Cheng and C Wang and NC Ouyang and C Candolfi and E Guilmeau and XC Shen and Y Chen, NATURE COMMUNICATIONS, 16, 7941 (2025). (DOI: 10.1038/s41467-025-63300-w) (abstract)
Orientation-dependent micromechanical behaviours of FCC/B2 dualphase AlCoCrFeNi2.1 high entropy nanopillars studied by atomic simulations, HF Zhang and ZF He and MH Zhang and S Jiang and N Jia and YL Feng, MATERIALS TODAY COMMUNICATIONS, 48, 113648 (2025). (DOI: 10.1016/j.mtcomm.2025.113648) (abstract)
ReaxFF force field development for the thermal decomposition of RDX with Mg nanoparticles, CW Yang and YL Liu and GQ Zhao and Y Zhang and L Song, CHEMICAL PHYSICS LETTERS, 878, 142368 (2025). (DOI: 10.1016/j.cplett.2025.142368) (abstract)
Atomic-scale phase-field modeling for ferroelectrics, K Masuda and AM Rappe, PHYSICAL REVIEW B, 112, 054107 (2025). (DOI: 10.1103/ngky- crt4) (abstract)
Effect of SWCNT with different length-diameter ratios on the thermophysical properties of molten carbonates: A molecular dynamics study, MY Yang and YT Jia and JT Wang, JOURNAL OF ENERGY STORAGE, 134, 118187 (2025). (DOI: 10.1016/j.est.2025.118187) (abstract)
Hydrogen trapping and dynamic distribution in iron voids: A molecular dynamics study, ZQ Li and YW Li and YL Mai and W Wu and Q Qi and SX Qiao and XC Li and HS Zhou, JOURNAL OF NUCLEAR MATERIALS, 617, 156112 (2025). (DOI: 10.1016/j.jnucmat.2025.156112) (abstract)
Bond-strength engineering beyond mass fluctuation: unraveling the dominant mechanism of lattice thermal conductivity suppression in neighboring-site doped β-FeSi2 thermoelectrics, SN Dai and L Gan and YT Li and J Ma and CW Wang and T Ishigaki and JY Xi and J Yang, JOURNAL OF MATERIALS CHEMISTRY A, 13, 33661-33670 (2025). (DOI: 10.1039/d5ta03600c) (abstract)
Tuning water dissociation at oxide-electrolyte interfaces with electric fields, CY Zhang and Z Yu and R Car and A Selloni, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2505929122 (2025). (DOI: 10.1073/pnas.2505929122/-/DCSupplemental) (abstract)
CO2 hydration at the air-water interface: A surface-mediated "in-and- out" mechanism, SGH Brookes and V Kapil and A Michaelides and C Schran, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2502684122 (2025). (DOI: 10.1073/pnas.2502684122) (abstract)
Effects of alkali metal intercalation on structural and electronic properties of molybdenum disulfide, E Mádai and PR Anusuyadevi and P Gonugunta and AM Armaki and A Mol and P Taheri and R Hartkamp, APPLIED SURFACE SCIENCE, 714, 164284 (2025). (DOI: 10.1016/j.apsusc.2025.164284) (abstract)
Characterizing nuclear pasta with alpha shapes, JA López and DR Chávez and D Morozov, NUCLEAR PHYSICS A, 1064, 123225 (2025). (DOI: 10.1016/j.nuclphysa.2025.123225) (abstract)
The effect mechanism of microstructure and impact toughness on M50 bearing steel under electroshock treatment: Experiments and atomic simulation, L Chen and YL Song and K Wu and JH Hu and L Hua and J Lu, MATERIALS & DESIGN, 256, 114367 (2025). (DOI: 10.1016/j.matdes.2025.114367) (abstract)
Graphene-enhanced sintering densification mechanisms in CoNiCrFeMn high-entropy alloys, PF Wu and W Zhang and S Ma and DY Ma and MB Liu, CARBON, 243, 120626 (2025). (DOI: 10.1016/j.carbon.2025.120626) (abstract)
Unveiling Nonlinear Extensional Flow Behaviors in Unentangled Polymer Liquids: A Mean-Field Anisotropic Diffusion Dumbbell Model Validated by Oligomers with Correlation Lengths, ZK Nie and YL Yang and P Tang, MACROMOLECULES, 58, 10452-10463 (2025). (DOI: 10.1021/acs.macromol.5c00374) (abstract)
Molecular Dynamics Study of Tribological Performance on Rough Copper Substrates Coated With Graphene and Hexagonal Boron Nitride, B Wu and Y Zhang and YY Sun and SJ Wu, LUBRICATION SCIENCE, 37, 467-476 (2025). (DOI: 10.1002/ls.70010) (abstract)
Microstructure and mechanical behavior of WC-HEA cemented carbide at various scales: Molecular dynamics simulation and experimental study, D Wang and DB Li and ZW Ding and B Zhao and FK Shi and G Qi, CERAMICS INTERNATIONAL, 51, 32339-32354 (2025). (DOI: 10.1016/j.ceramint.2025.04.420) (abstract)
Cation Mg-Dominated Coherent Phonon Transport Leads to Anomalous Thermal Conductivity in Mg3Bi2, MH Yuan and Z Tong and Q Cao and WJ Li and M Ruan and JH Jiang and J Lyu and YL Hou and R He and J Shuai, ADVANCED ENERGY MATERIALS, 15, e03481 (2025). (DOI: 10.1002/aenm.202503481) (abstract)
Significant ballistic thermal transport across graphene layers: Effect of nanoholes and lithium intercalation, J Crosby and HR Cui and Y Wang, APPLIED PHYSICS LETTERS, 127, 082201 (2025). (DOI: 10.1063/5.0275738) (abstract)
Helium effect on temperature-displacement rate equivalence in radiation-induced swelling of iron: A study by improved stochastic cluster dynamics, Y Hu and FQ Qian and XL Li and H Tong and YG Zhang and YC Xu and ZM Xie and R Liu and XY Li and XB Wu and XP Wang and C Liu, NUCLEAR MATERIALS AND ENERGY, 44, 101977 (2025). (DOI: 10.1016/j.nme.2025.101977) (abstract)
Atomistic insights into the gradient polycrystalline effects on interfacial behavior in Cu-Cu direct bonding using molecular dynamics simulation, JT Zhou and LY Shen and X Yang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 200, 109991 (2025). (DOI: 10.1016/j.mssp.2025.109991) (abstract)
Faceting transition in aluminum as a grain boundary phase transition, Y Choi and T Brink, PHYSICAL REVIEW MATERIALS, 9, 083607 (2025). (DOI: 10.1103/2dnf-zdz8) (abstract)
Hydrogen diffusion in water-saturated Illite: From molecular simulations to a simple model, H Kerkache and H Hoang and NV Phuoc and S Chabab and G Galliéro, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 168, 151033 (2025). (DOI: 10.1016/j.ijhydene.2025.151033) (abstract)
Energy Landscape-Guided Virtual Screening of Side-Chain Engineering in Polymer Dynamics Design, H Liu and S Meng and LT Li, POLYMERS, 17, 2298 (2025). (DOI: 10.3390/polym17172298) (abstract)
Effect of surface roughness and incident angle on critical velocity in projectile-graphene impact, HT Hei and J Wang and YG Zheng and HF Ye, COMPUTATIONAL MATERIALS SCIENCE, 259, 114205 (2025). (DOI: 10.1016/j.commatsci.2025.114205) (abstract)
Study on Nano-Grinding Characteristics and Formation Mechanism of Subsurface Damage in Monocrystalline Silicon, HP Yan and HN Zhang and SY Cao and C Wang, MICROMACHINES, 16, 976 (2025). (DOI: 10.3390/mi16090976) (abstract)
Study on the synergistic diffusion mechanism of double glow plasma alloying and its impact on the magnetic properties of non-oriented silicon steel, XY Tao and ZH Fan and QH Li and YM Wen and ZY Hu and GT Liu and AM Khan and HY Wu, JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 630, 173437 (2025). (DOI: 10.1016/j.jmmm.2025.173437) (abstract)
Deformation of dual-phase high-entropy alloy Fe50Mn30Co10Cr10 at 123-973 K: Experiments and molecular dynamics simulations, XF Wang and LF Tang and YL Bian and HW Tang and Y Cai and NB Zhang and L Lu and SN Luo, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 945, 148971 (2025). (DOI: 10.1016/j.msea.2025.148971) (abstract)
Deformation of dual-phase high-entropy alloy Fe50Mn30Co10Cr10 at 123-973 K: Experiments and molecular dynamics simulations, XF Wang and LF Tang and YL Bian and HW Tang and Y Cai and NB Zhang and L Lu and SN Luo, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 945, 148971 (2025). (DOI: 10.1016/j.msea.2025.148971) (abstract)
Transferable dispersion-aware machine learning interatomic potentials for multilayer transition metal dichalcogenide heterostructures, Y Shaidu and MH Naik and SG Louie and JB Neaton, NPJ COMPUTATIONAL MATERIALS, 11, 273 (2025). (DOI: 10.1038/s41524-025-01761-9) (abstract)
Understanding the effect of hydrogen trapping on dislocation- nanoprecipitate interactions: A molecular dynamics study, XL Wang and X Ding and ZL Wu and TA Venkatesh and G Cheng, COMPUTATIONAL MATERIALS SCIENCE, 259, 114199 (2025). (DOI: 10.1016/j.commatsci.2025.114199) (abstract)
Mechanistic study of air dielectric barrier discharge plasma on soil- bound microplastics: From reactive species dynamics to polymer degradation, CT Lan and HW Zhu and DW Liu, JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 13, 118773 (2025). (DOI: 10.1016/j.jece.2025.118773) (abstract)
Advancing hybrid modeling of Saccharomyces cerevisiae fermentation with mixed carbon sources and urea in a mini-stirred tank reactor, J Valencia-Velásquez and HA Yaker-Moreno and A Martínez-Guerrero and F Ibáñez-Espinel and JR Pérez-Correa and NH Caicedo-Ortega, BIOPROCESS AND BIOSYSTEMS ENGINEERING, 48, 1919-1937 (2025). (DOI: 10.1007/s00449-025-03222-5) (abstract)
Study on Lapping Mechanism of Different Crystal Planes of Indium Phosphide: Molecular Dynamics Simulation and Experimental Verification, XN Wen and JY Deng and ZL Bai and JC Geng and H Wei and HB Liu and F Qiu and F Hui, LANGMUIR, 41, 23850-23866 (2025). (DOI: 10.1021/acs.langmuir.5c03109) (abstract)
Electronic Configurational Transformation of Network Modifiers in Aluminate Glass above Megabar Pressures, SJ Li and JH Parq and YS Yi and YM Xiao and P Chow and GY Shen and SK Lee, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 32157-32166 (2025). (DOI: 10.1021/jacs.5c11161) (abstract)
Boron nitride nanosheets preserving functionalization strategy for enhancing thermal transport across van der Waals heterostructures, CH Diao and Z Yang and YY Duan, MATERIALS TODAY PHYSICS, 57, 101827 (2025). (DOI: 10.1016/j.mtphys.2025.101827) (abstract)
Dislocation behavior and cracking mechanisms at the WC-Co cemented carbide surface under dry sliding conditions, GY He and YL Liang and P Chen and X Ran, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 133, 107374 (2025). (DOI: 10.1016/j.ijrmhm.2025.107374) (abstract)
Bromine-rich argyrodites compositions: Enhancing lithium-ion conductivity for improved solid-state battery performance, D Shanbhag and A Gautam and E Salager and L Albero-Blanquer and F Marchini and JN Chotard and F Fauth and E Suard and F Rabuel and H Bouyanfif and AD Poletayev and C Davies and B Zelin and MS Islam and V Viallet and C Masquelier, JOURNAL OF POWER SOURCES, 657, 238175 (2025). (DOI: 10.1016/j.jpowsour.2025.238175) (abstract)
A review of molecular dynamic simulation on polymer electrolyte membrane fuel cell, M Rayhani and CY Jian, JOURNAL OF POWER SOURCES, 657, 238143 (2025). (DOI: 10.1016/j.jpowsour.2025.238143) (abstract)
Tuning of mechanical properties of doped PbTe-based thermoelectric materials driven by intrinsic defects, IV Chepkasov and AD Radina and VS Baidyshev and M Polovinkin and N Rybin and A Shapeev and AA Krikorov and AR Oganov and Z Dashevsky and DG Kvashnin and AG Kvashnin, JOURNAL OF MATERIALS CHEMISTRY A, 13, 31170-31181 (2025). (DOI: 10.1039/d5ta00823a) (abstract)
Reactive Molecular Dynamics Simulation of Methane-Oxygen Autoignition at High-Pressure Conditions, JH Martin and B Akih-Kumgeh, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 57, 662-673 (2025). (DOI: 10.1002/kin.70009) (abstract)
Asymmetric Stress Engineering of Dense Dislocations in Brittle Superconductors for Strong Vortex Pinning, M Han and CH Dong and C Yao and ZH Zhang and QH Zhang and Y Gong and H Huang and DL Gong and DL Wang and XP Zhang and F Liu and YP Sun and ZW Zhu and JQ Li and JY Luo and S Awaji and XL Wang and JX Xie and H Hosono and YW Ma, ADVANCED MATERIALS, 37, e13265 (2025). (DOI: 10.1002/adma.202513265) (abstract)
Enhanced Interfacial Bonding of Graft Copolymers, YW Gao and A Jayswal and A Das and JMY Carrillo and JT Damron and CC Bowland and ZY Yu and M Toomey and PP Angelopoulou and S Kharal and G Mendis and H Humphrey and BG Sumpter and LT Kearney and AK Naskar, ACS APPLIED MATERIALS & INTERFACES, 17, 51094-51104 (2025). (DOI: 10.1021/acsami.5c07832) (abstract)
Ultrafast molecular dynamics approach to quantify structural and transport properties of ion exchange polymer: a case study on perfluorinated sulfonic acid polymer, SK Varshney and PK Koorata, RSC ADVANCES, 15, 30290-30301 (2025). (DOI: 10.1039/d5ra05434f) (abstract)
Synergistic strengthening of additively manufactured NiTi shape memory alloys via amorphous/lamellar and core/shell dual structures, HW Ma and YC Zhao and Y Su and JH Luo and JC Xiang and TF Zheng and SY Chai and L Feng and PK Liaw and Y Wu, RARE METALS, 44, 9175-9189 (2025). (DOI: 10.1007/s12598-025-03556-9) (abstract)
Amorphous Metal-Organic Framework Database for Amorphization Prediction and CO2 Direct Air Capture Screening, Y Kim and W Lee and J Kim, ACS APPLIED MATERIALS & INTERFACES, 17, 49647-49659 (2025). (DOI: 10.1021/acsami.5c14534) (abstract)
Elucidation of the Molecular Interaction Network Underlying Full-Length FUS Conformational Transitions and Its Phase Separation Using Atomistic Simulations, SL Weng and P Mohanty and J Mittal, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 8843-8857 (2025). (DOI: 10.1021/acs.jpcb.5c02911) (abstract)
Revealing the intrinsic structure-property relationship in hard carbon during (de)sodiation: Insights from direct atomic simulations with neural network potentials, JH Chen and XX Chen and B Xu and LB Chen and CY Wang and CL Wen and XS Zhao and MS Wu and B Sa and CY Ouyang, ENERGY STORAGE MATERIALS, 81, 104546 (2025). (DOI: 10.1016/j.ensm.2025.104546) (abstract)
Novel insights into mechanical behavior of hydrogen-functionalized TPG and NTPG nanosheets via molecular dynamics simulations, A Nikparsa and R Ansari and M Eghbalian and S Sahmani and E Postek, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 726, 138110 (2025). (DOI: 10.1016/j.colsurfa.2025.138110) (abstract)
The structure and migration of twin boundaries in tetragonal β-Sn: An application of machine learning based interatomic potentials, I Chesser and M Nitol and EC Hessong and H Joshi and NC Admal and B Runnels and DN Blaschke and K Dang and A Hunter and S Fensin, ACTA MATERIALIA, 299, 121390 (2025). (DOI: 10.1016/j.actamat.2025.121390) (abstract)
Plastic displacement as a collective variable to study shear-coupled grain boundary migration and grain boundary phase transitions, N Combe and F Mompiou and M Legros, PHYSICAL REVIEW MATERIALS, 9, 083606 (2025). (DOI: 10.1103/jscg-l5yp) (abstract)
Toward a bottom-up understanding of the impact of high-entropy electrolyte components on the charge storage performance of lithium ion batteries, ZH Zeng and TX Qi and BA Mei and ZX Zuo and HH Feng and R Xiong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 20209-20225 (2025). (DOI: 10.1039/d5cp01621e) (abstract)
Molecular Adhesion Between Asphalt and Glass Fiber-Reinforced Composites from Recycled Wind Turbine Blades in Dry and Hydrated Conditions, JH Feng and SL Wang and F He and CH Wu and ZX Wang and F Du and D Huston and M Dewoolkar and T Tan, MATERIALS, 18, 3936 (2025). (DOI: 10.3390/ma18173936) (abstract)
Investigate the composition effect of Cu-Nb-B-Fe soft magnetic metallic glasses using deep learning method☆, ZH Huang and TT Zhang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 38, 2922-2934 (2025). (DOI: 10.1016/j.jmrt.2025.08.046) (abstract)
The effects of helium bubbles on the plastic deformation and fracture behavior of crystal/amorphous nanocomposites, Q Zhou and S Zhang and P Huang and ZQ Chen and F Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 38, 2910-2921 (2025). (DOI: 10.1016/j.jmrt.2025.08.114) (abstract)
Pressure-modulated Moire
Hierarchical MAO-diamond coating for titanium alloys: Enhancing tribological performance through experimental and atomistic insights, GQ Wang and JK Li and Q Cheng and ZY Guo and JG Zhang, APPLIED SURFACE SCIENCE, 714, 164393 (2025). (DOI: 10.1016/j.apsusc.2025.164393) (abstract)
Atomistic insights into dynamic evolution of solid electrolyte interface, YL Chen and YX Fan and YQ Gong and CL Gao and YH Huang and W Luo and MH Yang, JOURNAL OF ENERGY CHEMISTRY, 111, 401-411 (2025). (DOI: 10.1016/j.jechem.2025.07.058) (abstract)
Size-dependent mechanical properties in CoCrFeNiMn crystalline/amorphous dual-phase high-entropy alloys nano-laminates, WB Yang and MR An and Q Deng and MJ Su and HY Song, MATERIALS TODAY COMMUNICATIONS, 48, 113626 (2025). (DOI: 10.1016/j.mtcomm.2025.113626) (abstract)
Hückel anion based concentrated electrolytes for lithium-sulfur batteries, A Kottarathil and NT Luong and CC Cardona and S Jeschke and T Hosaka and GZ Zukowska and M Marczewski and W Wieczorek and P Johansson, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 18778-18788 (2025). (DOI: 10.1039/d5cp02052b) (abstract)
Evaluation of interfacial affinity between surface-modified metal oxide and solvent mixture using molecular dynamics simulations, Y Sato and Y Kurosawa and T Saito and E Shoji and G Kikugawa and D Surblys and A Komiya and T Tomai and M Kubo, JOURNAL OF CHEMICAL PHYSICS, 163, 074702 (2025). (DOI: 10.1063/5.0288662) (abstract)
Substrate-aware computational design of two-dimensional materials, A Mazitov and I Kruglov and AV Yanilkin and AV Arsenin and VS Volkov and DG Kvashnin and AR Oganov and KS Novoselov, NPJ COMPUTATIONAL MATERIALS, 11, 270 (2025). (DOI: 10.1038/s41524-025-01754-8) (abstract)
Capturing short-range order in high-entropy alloys with machine learning potentials, YF Cao and K Sheriff and R Freitas, NPJ COMPUTATIONAL MATERIALS, 11, 268 (2025). (DOI: 10.1038/s41524-025-01722-2) (abstract)
Achieving Exceptionally Enhanced Thermal Conductivity and Bulk Modulus in Polar Insulators Via Modification of Chemical Bonding, N Bhatt and S Thakur and P Karna and A Giri, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 8850-8860 (2025). (DOI: 10.1021/acs.jpclett.5c01476) (abstract)
Machine Learning-Accelerated First-Principles Molecular Dynamics Explains Anomalous Lattice Thermal Expansion in BaZr0.78Y0.22O3-δ, BG Hudson and YL Lee and HW Abernathy and W Said, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 8833-8840 (2025). (DOI: 10.1021/acs.jpclett.5c01724) (abstract)
A molecular dynamics study of chemistry-inspired nanoporous aluminum structures, S Zorkaltsev and M Haranczyk, JOURNAL OF APPLIED PHYSICS, 138, 075103 (2025). (DOI: 10.1063/5.0278347) (abstract)
PYSED: A tool for extracting kinetic-energy-weighted phonon dispersion and lifetime from molecular dynamics simulations, T Liang and WW Jiang and K Xu and HK Bu and ZY Fan and WE Ouyang and JB Xu, JOURNAL OF APPLIED PHYSICS, 138, 075101 (2025). (DOI: 10.1063/5.0278798) (abstract)
Controlling the Order-Disorder Transition Temperature through Anion Substitution in CuCrX 2 (X = S, Se, Te), MT Rahman and NP Holzapfel and K Ciesielski and W Guetari and E Toberer and V Augustyn and A Zevalkink, CHEMISTRY OF MATERIALS, 37, 6718-6726 (2025). (DOI: 10.1021/acs.chemmater.5c01384) (abstract)
Precursor Selection Strategies for Two-Dimensional Anisotropic Growth and Morphological Control of BaTiS3 Nanocrystals, V Mauritz and A Ziegler and L Klerner and J Englhard and KE Dehm and T Uhlein and K Gubanov and C Knüpfer and S Harder and RH Fink and B Meyer and RW Crisp, CHEMISTRY OF MATERIALS, 37, 6552-6561 (2025). (DOI: 10.1021/acs.chemmater.5c00956) (abstract)
Thousands-fold Conductivity Increase in Organic Battery Material during the Initial Current Flow, S Uchida and M Yao and Y Maeda and Z Siroma and K Tada and K Kiyohara and S Miyakawa and T Saito and T Kiyobayashi, CHEMISTRY OF MATERIALS, 37, 6534-6542 (2025). (DOI: 10.1021/acs.chemmater.5c00900) (abstract)
Thermal Transport Modulation via Interfacial Vacancy Defects in Carbon/Boron Nitride Heteronanotubes, Y Dong and H Cheng and YS Ding and X Zhang and LJ Yan and R Deng, LANGMUIR, 41, 23214-23227 (2025). (DOI: 10.1021/acs.langmuir.5c03302) (abstract)
Prediction of vacancy defect diffusion paths in high entropy alloys via machine learning on molecular dynamics data, C Reimer and P Saidi and C Casert and C Beeler and CGT Feugmo and S Whitelam and E Mansouri and A Martinez and L Beland and I Tamblyn, JOURNAL OF APPLIED PHYSICS, 138, 074306 (2025). (DOI: 10.1063/5.0280842) (abstract)
How Topological Polymer Loops on the Nanoparticle Surface Control the Mechanical Properties of Nanocomposites, T Koga and XR Wang and ZX Huang and Y Bajaj and M Endoh and JMY Carrillo and BG Sumpter and T Masui and H Kishimoto and T Taniguchi and ZH Lin and AE Ribbe and HH Zhang and RP Li and L Wiegart and NC Osti and T Yamada and L Porcar and B Farago and J Allgaier and M Kruteva and M Monkenbusch and D Richter and M Nagao, MACROMOLECULES, 58, 9182-9198 (2025). (DOI: 10.1021/acs.macromol.5c01060) (abstract)
Structure and dynamics of ionic liquids under shear flow, A Gholami and S Kloth and ZH Xu and K Kremer and M Vogel and T Stuehn and JF Rudzinski, JOURNAL OF CHEMICAL PHYSICS, 163, 074502 (2025). (DOI: 10.1063/5.0279946) (abstract)
Active adaptolates featuring motility-induced percolating structures with an adaptive packing geometry, AK Mukhopadhyay and P Schmelcher and B Liebchen, COMMUNICATIONS PHYSICS, 8, 343 (2025). (DOI: 10.1038/s42005-025-02265-0) (abstract)
Simulation of laser-assisted machining of the GH2135 alloy using molecular dynamics: effects of machining parameters on cutting performance, B Liu and YY Wang and Y Bai and ZZ Kuai and XB Jing, NANOSCALE, 17, 20488-20503 (2025). (DOI: 10.1039/d5nr01064k) (abstract)
Vibration Analysis of Variable-Thickness Multi-Layered Graphene Sheets, YO Yildiz and M Sen and O Yigid and M Huseyinoglu and SE Kara, APPLIED SCIENCES-BASEL, 15, 9200 (2025). (DOI: 10.3390/app15169200) (abstract)
Molecular Dynamics Simulation Study on the Cooling Behavior and Mechanical Properties of Silicone Carbide/Aluminum Composites, GZ Zhou and SM Hao and JP Xie and H Huang and GP Zhang and B Cai and YJ Shi and J Wang and JF Wang, MATERIALS, 18, 3908 (2025). (DOI: 10.3390/ma18163908) (abstract)
Variational autoencoders understand knot topology, A Braghetto and S Kundu and M Baiesi and E Orlandini, PHYSICAL REVIEW E, 112, 025418 (2025). (DOI: 10.1103/mdpw-lvcy) (abstract)
Influence of Notch Geometry and Temperature on the Mechanical Properties of Al-Mg Alloy Using Molecular Dynamics Simulations, F Gucci and AD Malafaia and J Brighton and M Grasso, FATIGUE & FRACTURE OF ENGINEERING MATERIALS & STRUCTURES, 48, 4769-4783 (2025). (DOI: 10.1111/ffe.70062) (abstract)
Grain size and temperature dependent plastic deformation and strengthening mechanism of nano-crystalline tial alloy, BC Zhou and H Cao and ZY Rui and RC Feng, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 724 (2025). (DOI: 10.1007/s00339-025-08738-x) (abstract)
Regulation of athermal ω formation by one-dimensional chemical ordering in Zr-10% Nb alloys, ZS Li and HJ Li and L Zhao and HX Zong and XD Ding and T Lookman and J Sun, PHYSICAL REVIEW MATERIALS, 9, 083605 (2025). (DOI: 10.1103/nrf7-3m94) (abstract)
Tuning flexibility in MOFs: how stiffening and substitution control molecular intrusion and separation, A Le Donne and JD Littlefair and E Amayuelas and M Tortora and SK Sharma and J Mor and S Merchiori and P Zajdel and A Piantavigna and G Sigolo and Y Grosu and S Meloni, JOURNAL OF MATERIALS CHEMISTRY A, 13, 33623-33636 (2025). (DOI: 10.1039/d5ta04985g) (abstract)
Mechanism-informed prediction of γ-TiAl alloy mechanical behavior via molecular dynamics and explainable machine learning, ZW Zhang and QH Song and J Qin and YP Li and KY Li and ZQ Liu, MATERIALS TODAY COMMUNICATIONS, 48, 113630 (2025). (DOI: 10.1016/j.mtcomm.2025.113630) (abstract)
Pyrolysis mechanisms of low-GWP working fluid R1243zf in ORC systems: An experimental and simulation study, R Liu and C Liu and LX Tan and W Yu and XJ Ban and LY Xin, ENERGY, 335, 138109 (2025). (DOI: 10.1016/j.energy.2025.138109) (abstract)
Spall failure of alumina at high-strain rates using femtosecond laser experiments and high-fidelity molecular dynamics simulations, M Isiet and M Galib and YH Xiao and JI Dadap and ZL Ye and M Ponga, ACTA MATERIALIA, 299, 121436 (2025). (DOI: 10.1016/j.actamat.2025.121436) (abstract)
Understanding Structure-Property Correlations in EP(D)M Through Molecular Dynamics Simulations, PK Patel and T Rohilla and S Basu, POLYMER ENGINEERING AND SCIENCE, 65, 5779-5795 (2025). (DOI: 10.1002/pen.70076) (abstract)
MOF-derived synergistic Co9S8@C/Ag3VO4 nanohybrids for enhanced photo- and electrocatalytic hydrogen production, SR Gujjula and N Chanda and S Karingula and S Goskula and S Chirra and U Pal and V Narayanan, JOURNAL OF MATERIALS SCIENCE, 60, 16240-16260 (2025). (DOI: 10.1007/s10853-025-11336-0) (abstract)
Energy Efficiency of Quartz Glass Under Compression at the Mesoscale and Microscale, C Zhang and YT Pan and XJ Cao and T Wang and HD Yu and YJ Zhao, JOM, 77, 8622-8636 (2025). (DOI: 10.1007/s11837-025-07636-0) (abstract)
Revealing nanostructures in high-entropy alloys via machine-learning accelerated scalable Monte Carlo simulation, XL Liu and K Yang and YX Liu and FL Zhou and DD Fan and ZR Pei and PX Xu and YH Tian, NPJ COMPUTATIONAL MATERIALS, 11, 267 (2025). (DOI: 10.1038/s41524-025-01762-8) (abstract)
Nanoparticle-Induced Hydrodynamic Flows in Unentangled Polymer Melts, C Aponte-Rivera and AS Wijesekera and T Ge, MACROMOLECULES, 58, 9010-9017 (2025). (DOI: 10.1021/acs.macromol.5c00743) (abstract)
Effect of External Electric Field on Co Chemical Mechanical Polishing: A Reactive Molecular Dynamics Study, C Huang and M Zhong and WH Xu and MR Yi and XB Li and JF Chen, LANGMUIR, 41, 23085-23095 (2025). (DOI: 10.1021/acs.langmuir.5c02812) (abstract)
Fe3O4@Fe Core-Shell Okara-Derived Activated Carbon for Superior Polysulfide Control in Lithium-Sulfur Batteries, KC Li and F Shi and XM Chen and ZY Di and MY Hu and LB Sin and CH Wong and LYF Lam and XJ Hu, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 15507-15517 (2025). (DOI: 10.1021/acs.jpcc.5c02606) (abstract)
Interfacial Thermal Transport over Solid-Liquid Interfaces Mediated by Heterogeneous Self-Assembled Monolayers: A Molecular Dynamics Study, QY Luo and D Surblys and G Kikugawa and T Ohara, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 8888-8901 (2025). (DOI: 10.1021/acs.jpcb.5c01889) (abstract)
Mechanism of Bonding and Defect Evolution of Deformed Sb2Te3 Semiconductors under Temperature Effects, RX Jia and QQ Liu and XL Gao and B Huang and GD Li and ZG Guo, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 8139-8147 (2025). (DOI: 10.1021/acs.jpca.5c04311) (abstract)
A Novel Adaptive Initial State Estimation Method for Underwater Bearings-Only Target Tracking, YQ Niu and Y Li and DD Zhu, IEEE JOURNAL OF OCEANIC ENGINEERING, 50, 2699-2719 (2025). (DOI: 10.1109/JOE.2025.3585627) (abstract)
Molecular dynamics investigation of mechanical behavior and phase transformation in compressed gallium arsenide nanowires, SF Fan and XH Wang and Z Kong and QH Hou and BB Nie and X Wu and RH Wei, PHYSICA B-CONDENSED MATTER, 716, 417712 (2025). (DOI: 10.1016/j.physb.2025.417712) (abstract)
Microscopic exploration of interfacial and wetting properties of graphene/ silica heterostructures, X Wang and S Li and ZJ Xu and XN Yang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 666, 123729 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123729) (abstract)
Mechanistic insights into mechanical behavior of MOF-polymer membranes, P Vo and M Haranczyk, COMPOSITES SCIENCE AND TECHNOLOGY, 271, 111287 (2025). (DOI: 10.1016/j.compscitech.2025.111287) (abstract)
Quantitative assessment of grain boundary effects on irradiation resistance in copper via atomistic simulations, J Huang and T Gu and DK Chen, PHYSICS LETTERS A, 558, 130900 (2025). (DOI: 10.1016/j.physleta.2025.130900) (abstract)
Enhanced damping capacity of graphene origami reinforced metal matrix nanocomposites, P Shi and Y Chen and HD Zhou and J Feng and P Sareh, PHYSICAL REVIEW B, 112, 064108 (2025). (DOI: 10.1103/5j89-ytnt) (abstract)
Impact of compositional fluctuations on the mechanical behavior of Ni- Co solid solution alloys investigated by molecular dynamics simulations, R Liu and LY Cheng and L Chen and JF Li and LT Kong, MATERIALS TODAY COMMUNICATIONS, 48, 113607 (2025). (DOI: 10.1016/j.mtcomm.2025.113607) (abstract)
Impact of phase/grain boundary on tensile properties and dynamic deformation mechanisms of duplex fully lamellar TiAl polycrystalline, M Zheng and XB Dai and DF Qu and Q Lu and WH Chen and XC Wei and DL Luo and ZX Zhu, JOURNAL OF ALLOYS AND COMPOUNDS, 1039, 183111 (2025). (DOI: 10.1016/j.jallcom.2025.183111) (abstract)
Light-responsive friction control and superlubricity on TiO2 surfaces with layered ionic liquids: Reversible changes and high-pressure performance, QL Zhou and ZY Dai and T Jin and ZH Liu and A Laaksonen and JH Zhu and XH Lu and LW Mu, APPLIED SURFACE SCIENCE, 713, 164369 (2025). (DOI: 10.1016/j.apsusc.2025.164369) (abstract)
Role of true and pseudo twin boundary in high-temperature creep of y-TiAl alloy: Atomistic mechanism and mesoscale model, YQ Zhu and M Yi and ZH Zhang and WL Guo, ACTA MATERIALIA, 299, 121418 (2025). (DOI: 10.1016/j.actamat.2025.121418) (abstract)
Crumpled polyethyleneimine nanofiltration membranes regulated by thermocapillary effect for efficient magnesium-lithium separation, LS Gui and S Wang and LW Chen and YY Dou and Y Fan and SL Huang and TF Wu and XL Tian, WATER RESEARCH, 287, 124352 (2025). (DOI: 10.1016/j.watres.2025.124352) (abstract)
Co-combustion characteristics of ammonia and ethanol: A combined ReaxFF-MD and DFT study, MH Xu and JF Li and M Ma and XH Zhang and LY Chen and H Wang and R Chen, JOURNAL OF THE ENERGY INSTITUTE, 123, 102258 (2025). (DOI: 10.1016/j.joei.2025.102258) (abstract)
Topological phase transition in metallic glass formers, HR Qin and YJ Hou and K Yang and CC Jin and YJ Lyu, ACTA PHYSICA SINICA, 74, 166403 (2025). (DOI: 10.7498/aps.74.20250513) (abstract)
Optimising molecular simulations of reverse osmosis based concentration processes using molecular replication, BJ Bashmmakh and K Hinkle and CJ Jameson and S Murad, MOLECULAR SIMULATION, 51, 899-908 (2025). (DOI: 10.1080/08927022.2025.2545245) (abstract)
Machine Learning Speeds up Predicting the Mechanical Properties of SiC Nanophononic Heterostructures, K Ren and ZL Zhuang and K Wang and Y Wei and JP Li and HB Shu, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 15462-15470 (2025). (DOI: 10.1021/acs.jpcc.5c04526) (abstract)
Systematic Embedding of All-Atom Reactive Molecular Dynamics into a Coarse-Grained Environment, K Ghosh and D Teng and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 8456-8467 (2025). (DOI: 10.1021/acs.jctc.5c00930) (abstract)
Bitterling Colony Optimization: a bio-inspired algorithm for global search, ZP Lai and JB Ding and HF Yin and LJ Wu and J Liu and W He, CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS, 28, 542 (2025). (DOI: 10.1007/s10586-025-05170-x) (abstract)
Atomic simulation of mechanical properties of single crystal tungsten after self-irradiation, L Ma and YP Zhao, INTERNATIONAL JOURNAL OF MODERN PHYSICS C (2025). (DOI: 10.1142/S0129183126500051) (abstract)
Current practices in the study of biomolecular condensates: a community comment, S Alberti and P Arosio and RB Best and S Boeynaems and DF Cai and R Collepardo-Guevara and GL Dignon and R Dimova and S Elbaum- Garfinkle and NL Fawzi and M Fuxreiter and AS Gladfelter and A Honigmann and A Jain and JA Joseph and TPJ Knowles and K Lasker and EA Lemke and K Lindorff-Larsen and R Lipowsky and J Mittal and S Mukhopadhyay and S Myong and RV Pappu and K Rippe and TA Shelkovnikova and AG Vecchiarelli and S Wegmann and HY Zhang and MJ Zhang and C Zubieta and M Zweckstetter and D Dormann and T Mittag, NATURE COMMUNICATIONS, 16, 7730 (2025). (DOI: 10.1038/s41467-025-62055-8) (abstract)
Breaking the Barrier: How Alkali Cations Promote Enhanced N2 Adsorption and *NNH Formation, DS Teja and BS Mallik, ACS CATALYSIS, 15, 15287-15301 (2025). (DOI: 10.1021/acscatal.5c04857) (abstract)
Molecular Dynamics Simulation of Nano-Defects on Fused Silica Surface Induced by Low-Temperature Plasma Cleaning, YH Li and YL Jiang and LX Sun and Q Yuan and P Zhang and QS Bai and XD Yuan, MOLECULES, 30, 3418 (2025). (DOI: 10.3390/molecules30163418) (abstract)
Hydrogen bonding and anti-plasticization in epoxy coatings: Molecular insights into water uptake and network stability, MB Taysun and K Dam- Johansen and HC Bi, PROGRESS IN ORGANIC COATINGS, 209, 109602 (2025). (DOI: 10.1016/j.porgcoat.2025.109602) (abstract)
Influence of initial damage distribution and sinks in fusion materials: A parametric OKMC study of W vs Fe, JT Wu and JP Balbuena and V Jantunen and MJ Caturla and F Granberg, NUCLEAR MATERIALS AND ENERGY, 44, 101975 (2025). (DOI: 10.1016/j.nme.2025.101975) (abstract)
Study of hot pressing sintering mechanism of aluminosilicate through molecular dynamics simulation, CQ Liu and XX Wang and AM Li, CERAMICS INTERNATIONAL, 51, 35913-35921 (2025). (DOI: 10.1016/j.ceramint.2025.05.313) (abstract)
Enhancing piezoelectricity of PVDF with organic dopants: From atomic- scale insights to advanced wearable devices, GS Han and ZH Zeng and ZH Kong and N Lu and YN Feng, NANO ENERGY, 144, 111383 (2025). (DOI: 10.1016/j.nanoen.2025.111383) (abstract)
Statistics on Oxygen Vacancy Defects in Amorphous HfO2: A Neural- Network Interatomic Potential Assisted High-Throughput Prediction, SQ Tang and K Wang and ML Huang and SY Chen, SMALL METHODS, 9, e01111 (2025). (DOI: 10.1002/smtd.202501111) (abstract)
Exploring Two-Dimensional Germanene Surfaces through Hydrogenation: A Combined MD and DFT Study, MH Hoang and NM Phi and DTN Tranh and TTT Hanh, JOURNAL OF ELECTRONIC MATERIALS, 54, 9053-9062 (2025). (DOI: 10.1007/s11664-025-12250-6) (abstract)
Quantum Ornstein-Zernike theory for two-temperature two-component plasmas, ZA Johnson and NR Shaffer and MS Murillo, PHYSICAL REVIEW E, 112, 025207 (2025). (DOI: 10.1103/5c29-kdx1) (abstract)
Molecular Dynamics Study on Characterization of CO2/Oil Miscibility in Nanopores, Y Zhang and B Liu and JR Zhang and Y Zhang and L Yuan and YC Zhao and LL Jiang and YC Song, LANGMUIR, 41, 22749-22761 (2025). (DOI: 10.1021/acs.langmuir.5c01738) (abstract)
Molecular Insights into Lithium-Ion Coordination and Morphology in Carbonate Polymer Electrolytes, O Allam and SS Jang, CHEMISTRY OF MATERIALS, 37, 6574-6584 (2025). (DOI: 10.1021/acs.chemmater.5c01016) (abstract)
Quasiaperiodic grain boundary phases of E5 tilt grain boundaries in refractory metals, EZ Chen and T Frolov, PHYSICAL REVIEW B, 112, L060101 (2025). (DOI: 10.1103/vsgc- gkdx) (abstract)
Thermodynamics and kinetics of martensitic transformation in iron-based alloys via Bain path: Models and atomistic simulations, HR Peng and WT Huo and G Chang and ZG Ding and S Zhang and W Zhang and HY Hou and F Liu, ACTA MATERIALIA, 299, 121439 (2025). (DOI: 10.1016/j.actamat.2025.121439) (abstract)
Helium bubble size and density dependence of tensile mechanical properties in 3C-SiC: a molecular dynamics study, RM Ji and SH Che and XL Ou and YB Zhu and GS Ning and LM Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 58, 335502 (2025). (DOI: 10.1088/1361-6463/adf8fb) (abstract)
Silver-Based Self-Organized Resistive Switching Nanoparticle Networks with Neural-Like Spiking Behavior: Implications for Neuromorphic Computing, B Adejube and O Gronenberg and J Steel and J Mallinson and T Gergs and M Protsak and T Tjardts and T Hemke and D Nikitin and S Veziroglu and U Schürmann and T Strunskus and A Choukourov and T Mussenbrock and J Trieschmann and L Kienle and F Faupel and SA Brown and A Vahl, ACS APPLIED NANO MATERIALS, 8, 16680-16693 (2025). (DOI: 10.1021/acsanm.5c02520) (abstract)
Alleviating mechanical-property anisotropy of additively manufactured dual-phase AlCoCrFeNi2.1 eutectic high entropy alloys by cyclic deep cryogenic treatment, YH Xia and S Lyu and YG Sun and T Zhu and Y Chen and YJ Huang and AHW Ngan, MATERIALS & DESIGN, 258, 114586 (2025). (DOI: 10.1016/j.matdes.2025.114586) (abstract)
Diffusion mechanisms of nanoparticles at metal interface in high- temperature molten salt thermal energy storage, L Cui and ZS Jing and PY Dong and XY Wang and MX Wu and XZ Du, APPLIED SURFACE SCIENCE, 713, 164293 (2025). (DOI: 10.1016/j.apsusc.2025.164293) (abstract)
An automated framework for exploring and learning potential-energy surfaces, YB Liu and JD Morrow and C Ertural and NL Fragapane and JLA Gardner and AA Naik and YX Zhou and J George and VL Deringer, NATURE COMMUNICATIONS, 16, 7666 (2025). (DOI: 10.1038/s41467-025-62510-6) (abstract)
Choline Acetate/Water Mixtures: Physicochemical Properties and Structural Organization, E Mangiacapre and Z Barhoumi and M Brehm and F Castiglione and V Di Lisio and A Triolo and O Russina, MOLECULES, 30, 3403 (2025). (DOI: 10.3390/molecules30163403) (abstract)
The Mechanism of Microcrack Initiation in Fe-C Alloy Under Tensile Deformation in Molecular Dynamics Simulation, YN Zeng and XK Miao and YJ Wang and YK Yuan and BB Ge and LJ Li and KH Wu and JG Li and YT Wang, MATERIALS, 18, 3865 (2025). (DOI: 10.3390/ma18163865) (abstract)
Ultralow lattice thermal conductivity in double perovskite Cs2AgRhCl6: the effect of anharmonic phonon renormalization and wave-like phonon tunneling, KP Yuan and XY Xie and ZH Duan and XL Zhang and ZL Wang and DW Tang, JOURNAL OF MATERIALS CHEMISTRY C, 13, 19724-19733 (2025). (DOI: 10.1039/d5tc02129d) (abstract)
A study of the initial epitaxial growth behavior of CdTe thin films on GaAs (100), (211), and (111) substrates by molecular dynamics simulations, S Yang and Y Liu and X Wan and SX Luo and YM Mei and TT Tan and GQ Zha and K Cao, INFRARED PHYSICS & TECHNOLOGY, 151, 106070 (2025). (DOI: 10.1016/j.infrared.2025.106070) (abstract)
Thermomechanical properties of R12-graphene nanosheet using molecular dynamics simulation, HS Wang and WT Xu and XH Han, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 766 (2025). (DOI: 10.1140/epjp/s13360-025-06661-x) (abstract)
Mechanical properties of carbon and silicon core-shell nanosprings: A molecular dynamics simulation study, AY Karabacak and HZ Oguz and SÖ Kart and HH Kart, PHYSICA B-CONDENSED MATTER, 716, 417673 (2025). (DOI: 10.1016/j.physb.2025.417673) (abstract)
Mechanical properties of helically twisted diamond nanothread fibers, Y Li and XY He and XQ Ma and XM Chen and JY Wu and YW Lin, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 304, 110726 (2025). (DOI: 10.1016/j.ijmecsci.2025.110726) (abstract)
Velocity criterion for rate-dependent deformation and failure mechanisms in glassy polymers under quasi-isentropic uniaxial strain tension, T Liu and MH Zhu and QM Li and LM Chen, POLYMER, 336, 128896 (2025). (DOI: 10.1016/j.polymer.2025.128896) (abstract)
Data-Driven Design of High-Temperature-Resistant Polyimides Using Hierarchical Gaussian Process Regression, JL Zhang and AC Fan and ZQ Wang and L Zheng and Y Liu and ZJ Wang and P Kang, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 8821-8831 (2025). (DOI: 10.1021/acs.jpcb.5c03717) (abstract)
Extrapolation Techniques in Database Construction for Machine-Learning Potentials: Achieving Subchemical Accuracy in Sampling Conformal Funnels in Catalytic Processes, T Roongcharoen and G Conter and G Melani and L Sementa and A Fortunelli, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 11164-11178 (2025). (DOI: 10.1021/acs.jctc.5c00860) (abstract)
Atomistic Insights into Microwave-Induced Ice Melting and Interfacial Detachment on Absorbing Surfaces, JR Song and S Shen and SH Xu, ACS APPLIED MATERIALS & INTERFACES, 17, 48881-48894 (2025). (DOI: 10.1021/acsami.5c09438) (abstract)
Chemical complexity enhances grain boundary absorption efficiency through expansion of microstate phase space, AK Barnett and J Marian and ML Taheri and ML Falk, PHYSICAL REVIEW MATERIALS, 9, 083604 (2025). (DOI: 10.1103/qnmb-nd7k) (abstract)
Machine Learning-Accelerated First-Principles Molecular Dynamics Reveals C-C Coupling Mechanisms toward Ethylene on Cu(100), TMY Yang and WA Saidi, ACS CATALYSIS, 15, 15093-15101 (2025). (DOI: 10.1021/acscatal.5c02726) (abstract)
Beyond Pairwise Interactions: How Interfacial Polarization Modulates Water Flow in Graphene Nanochannels, A Sam and RP Misra and S Luo and T Frombgen and B Kirchner and D Blankschtein, ACS APPLIED MATERIALS & INTERFACES, 17, 48919-48931 (2025). (DOI: 10.1021/acsami.5c10054) (abstract)
Research on the Poisson's Ratio of Black Phosphorene Nanotubes Under Axial Tension, XJ Tan and TW Fan and KW Zhang, NANOMATERIALS, 15, 1259 (2025). (DOI: 10.3390/nano15161259) (abstract)
Scalable high-voltage Zn||MnO2 batteries achieved by mild amphiphilic hydrogel electrolytes, C Li and BC Liang and Z Chen and R Zhang and HL Cui and YB Wang and Q Li and C Peng and J Fan and ZX Pei and CY Zhi, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2501935122 (2025). (DOI: 10.1073/pnas.2501935122) (abstract)
Unveiling the dislocation mechanism induced by irradiation defects in austenitic FeCrNi alloy, QS Xia and DP Hua and YR Shi and Q Zhou and BD Zhu and XF Yu and HF Wang and WM Liu, INTERNATIONAL JOURNAL OF PLASTICITY, 193, 104451 (2025). (DOI: 10.1016/j.ijplas.2025.104451) (abstract)
Microscopic deformation mechanisms of polycrystalline Cu/Al4Cu9/Al2Cu/ Al interface microregions: A combined molecular dynamics and experimental study, H Zhang and AQ Wang and AQ Pan and JP Xie and YC Zhang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 38, 2286-2298 (2025). (DOI: 10.1016/j.jmrt.2025.08.063) (abstract)
Exploring reaction mechanism and kinetics of acetone pyrolysis and combustion in O2/H2O/CO2 environments via ReaxFF MD simulations, Y Yang and R Kai and H Watanabe, ENERGY, 335, 137999 (2025). (DOI: 10.1016/j.energy.2025.137999) (abstract)
Single phonon diode operating on a metagrating surface, S Lu and ZW Zhang and Y Li and P Hänggi and J Chen, PHYSICAL REVIEW B, 112, 075407 (2025). (DOI: 10.1103/3pzr-bwj7) (abstract)
An adaptive, data-driven multiscale approach for dense granular flows, B Siddani and WQ Zhang and A Nonaka and J Bell and I Srivastava, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 446, 118294 (2025). (DOI: 10.1016/j.cma.2025.118294) (abstract)
A machine learning assisted identification of optimum set of order parameters for study of gas hydrate nucleation in a molecular simulation, D Kadre and S Ghoshdastidar and S Dhankar and SN Punnathanam, JOURNAL OF CHEMICAL PHYSICS, 163, 064501 (2025). (DOI: 10.1063/5.0273484) (abstract)
Exploring lithium-ion diffusion and electronic properties in defective graphite via molecular dynamics and density functional theory, ZQ Ren and D Shen and YZ Ji and S Wei and YH Ma and N Li and YZ Yang and W Dong and SW Tang, JOURNAL OF CHEMICAL PHYSICS, 163, 064704 (2025). (DOI: 10.1063/5.0278278) (abstract)
Microscopic insights into the solvation of polyethylene glycol chains in water: A machine learning potential approach, S Acharya and ML Klein and M DelloStritto, JOURNAL OF CHEMICAL PHYSICS, 163, 064902 (2025). (DOI: 10.1063/5.0276611) (abstract)
Impact of rake angle on nanometric cutting of single crystal silicon: a molecular dynamics study, T Olaniyan and N Faisal and J Njuguna, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 139, 6259-6271 (2025). (DOI: 10.1007/s00170-025-16088-4) (abstract)
Domain knowledge and interpretable machine learning for designing high performance high-entropy alloys/graphene composite, DJ Cheng and FF Zeng and YJ Ruan and YC Liang and QB Liu and KJ Dong, RARE METALS, 44, 9105-9126 (2025). (DOI: 10.1007/s12598-025-03531-4) (abstract)
Coarse-grained molecular dynamics simulations and structural analysis of end-linked polymer networks under different cross-linking protocols, Y Akagi and K Fujimoto and Y Yasuda, POLYMER JOURNAL, 57, 1183-1194 (2025). (DOI: 10.1038/s41428-025-01089-7) (abstract)
Dual Role of Telechelic Polymers in Neutral Microemulsions: A Molecular Dynamics Simulation Study on Decoration and Bridging Effects, A Arbia and M Khatouri and R Ahfir and L Talha and Z Basbassi and R Elhajjam and S El Khaoui and M Filali, LANGMUIR, 41, 22100-22115 (2025). (DOI: 10.1021/acs.langmuir.5c02236) (abstract)
An improved binary zebra optimization algorithm for the synthesis of thinned planar phased array, YX Wang and NB Zhang and JM Huang and YS Cui and WZ Ren, JOURNAL OF ELECTROMAGNETIC WAVES AND APPLICATIONS, 39, 2252-2266 (2025). (DOI: 10.1080/09205071.2025.2545277) (abstract)
Structure and Dynamics of Water and Ions at Quartz (101) and (001) Surfaces under Applied Electric Fields from Molecular Simulations, PG Simonnin and SN Kerisit and TC Johnson and KM Rosso, CHEMPHYSCHEM, 26 (2025). (DOI: 10.1002/cphc.202401147) (abstract)
LiNbO3 Coatings on NCM622: Structure and Performance Insights, J Haust and YR Guo and J Belz and S Ahmed and N Adeli and F Hueppe and LC Erhard and V Mereacre and J Rohrer and AL Hansen and H Ehrenberg and K Albe and JR Binder and K Volz, ADVANCED MATERIALS INTERFACES, 12 (2025). (DOI: 10.1002/admi.202500590) (abstract)
In-Situ formed Titanium-MXene nanomembrane as ultrathin van-der-Waals lubricant, YS Geng and H Chen and S Luo and Y Teng and QF He and LP Zhang and ZB Zhang and ZY Yang and YY Shi and Q Wang and J Yang and J Fan and Y Yang, MATERIALS TODAY, 88, 328-337 (2025). (DOI: 10.1016/j.mattod.2025.06.044) (abstract)
Crystal phase transformation controlling crack propagation and interaction between cracks: A molecular dynamics simulation in α-Fe, M Nourbakhsh and AP Anaraki and J Kadkhodapour and A Esmailpour and SMV Allaei, JOURNAL OF APPLIED PHYSICS, 138, 065107 (2025). (DOI: 10.1063/5.0252739) (abstract)
Discovering robust metal-organic frameworks with open copper sites for precombustion CO2 capture: Data-efficient exploration and exploitation by active learning, XY Wu and Q Liu and JW Jiang, CHEMICAL ENGINEERING JOURNAL, 521, 167021 (2025). (DOI: 10.1016/j.cej.2025.167021) (abstract)
Pyrrolidinium-based protic ionic liquid electrolytes for high performance RuO2 micro-supercapacitors, JS Seenath and H Jabraoui and T Stettner and A Balducci and D Pech and D Rochefort, ELECTROCHIMICA ACTA, 539, 147032 (2025). (DOI: 10.1016/j.electacta.2025.147032) (abstract)
Short-range order stabilizes a cubic iron alloy in Earth's inner core, Z Li and S Scandolo, NATURE COMMUNICATIONS, 16, 7574 (2025). (DOI: 10.1038/s41467-025-62666-1) (abstract)
Multidisciplinary approaches to microstructural impacts on strength and fracture: from fundamental equations to machine learning techniques, MT Ebrahimi and M Fakoor, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 692 (2025). (DOI: 10.1007/s00339-025-08804-4) (abstract)
Laser-assisted machining of SiCp/Al composites: Preheating history driven microstructure evolution and its role in material removal, FJ Cui and H Zhang and MH Yang and B Deng and XW Tang and R Yan and FY Peng, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 344, 119024 (2025). (DOI: 10.1016/j.jmatprotec.2025.119024) (abstract)
Predicting shear coupling behaviors in disconnection-mediated migration of asymmetrical tilt grain boundaries, RQ Dang and YW Zhang and HJ Gao, INTERNATIONAL JOURNAL OF PLASTICITY, 193, 104441 (2025). (DOI: 10.1016/j.ijplas.2025.104441) (abstract)
Effects of niobium solid-solution on cascade damage evolution in molybdenum-niobium alloys, L Sun and ML Qin and YX Yang and XH Yan and Y Ma and ZF Tong, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 567, 165832 (2025). (DOI: 10.1016/j.nimb.2025.165832) (abstract)
Molecular dynamics simulations of primary damage formation and tensile properties of irradiated Cu-Ni binary alloys, XP Wei and HR Li and YL Zhang and X Li and C Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 38, 2148-2167 (2025). (DOI: 10.1016/j.jmrt.2025.08.015) (abstract)
Helium-to-vacancy ratio of helium bubbles in RAFM steels irradiated in STIP: A new perspective via MD simulation, YS Hu and L Peng and JY Shi and YY Ma and Y Xie and ZY Wei and YJ Sun and YX Wan, JOURNAL OF NUCLEAR MATERIALS, 616, 156096 (2025). (DOI: 10.1016/j.jnucmat.2025.156096) (abstract)
Overcoming strength-ductility trade-off in titanium alloy by tailoring and regulating local-range ordered oxygen structure, YM Mao and QY Zhao and JH Geng and RQ Zhang and P Guo and N Wang and YN Chen and YQ Zhao, ACTA MATERIALIA, 298, 121430 (2025). (DOI: 10.1016/j.actamat.2025.121430) (abstract)
Flexoelectricity of largely deformed graphene crumple nano sheet subject to hydrostatic pressure, RR Zhang and B Javvaji and T Rabczuk and XY Zhuang, JOURNAL OF APPLIED PHYSICS, 138, 064302 (2025). (DOI: 10.1063/5.0267922) (abstract)
Biomolecular Condensates as Emerging Biomaterials: Functional Mechanisms and Advances in Computational and Experimental Approaches, Q Zhu and Z Raza and D Do-Ha and E De Costa and P Sasheva and L Mcalary and H Mahmodi and WP Bowen and L Ooi and I Kabakova and HB Yu, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202510115) (abstract)
The Role of Vacancies in Oxide Detachment and Mechanical Degradation of Subsurface for AlCoCrFeNi Alloy at High Temperature, GS Yan and ZW Bai and FH Wang and MD Lan and YH Wu and WS Yu and SP Shen, ADVANCED ENGINEERING MATERIALS, 27 (2025). (DOI: 10.1002/adem.202501118) (abstract)
Emergent Nanostructure and Ion Transport in Polyzwitterion/Polyanion Blends, HW Li and QY Zhu and Y Shinohara and YY Wang and P Christakopoulos and AF Kudlack and ZT Huang and PV Bonnesen and C Do and MA Rahman and ML Lehmann and T Saito and RH Colby and R Kumar and JL Lutkenhaus, MACROMOLECULES, 58, 8658-8669 (2025). (DOI: 10.1021/acs.macromol.5c00806) (abstract)
Engineering Nanoparticle Surface Amphiphilicity: An Integrated Computational and Laser Desorption Ionization Study of Controlled Ligand Self-Assembly, J Kennedy and Z Lafaver and M Dupart and KH Dubay and DL Green, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 15097-15108 (2025). (DOI: 10.1021/acs.jpcc.5c03644) (abstract)
Influence of Crowder Geometry and Flexibility on Polymer Translocation Dynamics, A Chauhan and S Chaudhury, CHEMISTRY-AN ASIAN JOURNAL, 20 (2025). (DOI: 10.1002/asia.202500621) (abstract)
Generalized elastica theory for multilayered van der Waals materials: Morphological transformations and deformability, ZZ He and ZC Huang and XH Sun and YB Zhu and HA Wu and HJ Gao, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 205, 106320 (2025). (DOI: 10.1016/j.jmps.2025.106320) (abstract)
Programmable Strainscapes in a Two-Dimensional (2D) Material Monolayer, QC Liu and Y Zhang and HY Dong and N Mason and AM van der Zande and HT Johnson, ACS NANO, 19, 30125-30136 (2025). (DOI: 10.1021/acsnano.5c06381) (abstract)
Reconfigurable artificial neuron and synapse enabled through a single alloyed memristor, E Passerini and M Lewerenz and A Schneuwly and NJ Olalla and M Fischer and R Gisler and LF Aguinsky and A Emboras and Y Fedoryshyn and M Luisier and T Schimmel and M Csontos and U Koch and J Leuthold, SCIENTIFIC REPORTS, 15, 29745 (2025). (DOI: 10.1038/s41598-025-15251-x) (abstract)
Local atomic energy regularization with posterior information optimization in machine-learning interatomic potentials, YX Hu and Y Sheng and J Huang and XX Xu and YB Wu and CC Ye and J Yang and WQ Zhang, PHYSICAL REVIEW B, 112, 064306 (2025). (DOI: 10.1103/lrb4-qhkl) (abstract)
Reactive force-field-based molecular dynamics simulation of chemical mechanical polishing of silicon carbide in alcoholic environment, L Pan and SY Tan and CH Wu and YH Chen, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 200, 109963 (2025). (DOI: 10.1016/j.mssp.2025.109963) (abstract)
An explainable ML model for binary LJ fluids, IH Hashmi and R Karmakar and M Maniteja and K Ayush and TK Patra, SOFT MATTER, 21, 7100-7109 (2025). (DOI: 10.1039/d5sm00198f) (abstract)
Catalyst-free partial oxidation of methane under ambient conditions boosted by mechanical stirring-enhanced ultrasonic cavitation, YT Pan and RF Li and L Zhang and JX Liu and WZ Wang and GJ Zhang, NATURE COMMUNICATIONS, 16, 7506 (2025). (DOI: 10.1038/s41467-025-62924-2) (abstract)
Simulations of the response of supported 2D materials to ion irradiation with explicit account for the atomic structure of the substrate, M Jain and S Kretschmer and AV Krasheninnikov, NANOSCALE ADVANCES, 7, 6596-6606 (2025). (DOI: 10.1039/d5na00468c) (abstract)
Revealing the thermal stability regulation mechanism of nitroaromatic CL-20 co-crystal materials: A neural network potential simulation, YF Zhang and HY Liu and MH Lv and HX Liu and YH Ma and FJ Shang and JY Liu and WZ Li, CHEMICAL PHYSICS LETTERS, 878, 142330 (2025). (DOI: 10.1016/j.cplett.2025.142330) (abstract)
Metal-organic frameworks from renewable precursors: Sustainable solutions for clean water and CO2 capture, S Omrani and M Ghasemi and HL Tan and QV Thi and V Niasar and VX Truong, SUSTAINABLE MATERIALS AND TECHNOLOGIES, 45, e01592 (2025). (DOI: 10.1016/j.susmat.2025.e01592) (abstract)
Multiscale computational and experimental insights into thermal history and composition based study of strength-ductility synergy in Zr-enhanced AlSiMg alloys, X Wang and YX Geng and Y Oliinyk and ZJ Zhang and A Kunwar, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 944, 148865 (2025). (DOI: 10.1016/j.msea.2025.148865) (abstract)
Dislocation nano-hydrides in nickel: Nucleation, evolution and effects on dislocation behaviors, FD León-Cázares and XW Zhou and C Alleman and CS Marchi, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 205, 106310 (2025). (DOI: 10.1016/j.jmps.2025.106310) (abstract)
Molecular dynamics study on coalescence interface evolution of collided dry ice particles, L Teng and W Lin and X Huang and ZC Li and HR Li and PB Yin and SH Rao, PROCESS SAFETY AND ENVIRONMENTAL PROTECTION, 202, 107709 (2025). (DOI: 10.1016/j.psep.2025.107709) (abstract)
Spontaneously directed loop extrusion in SMC complexes emerges from broken detailed balance and anisotropic DNA search, A Bonato and JW Jang and D Kim and KW Moon and D Michieletto and JK Ryu, NUCLEIC ACIDS RESEARCH, 53, gkaf725 (2025). (DOI: 10.1093/nar/gkaf725) (abstract)
Systematic Investigation of the Liquid-Liquid Phase Separation Propensity of Intrinsically Disordered Proteins by Molecular Simulations, ZX Hu and TD Sun and L Nordenskiöld and LY Lu, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 8299-8317 (2025). (DOI: 10.1021/acs.jpcb.5c02419) (abstract)
Active Learning of Atomic Size Gas/Solid Potential Energy Surfaces via Physics Aware Models, N Patsalidis and MD Mohammadi and S Bhowmick and G Biskos and V Harmandaris, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 65, 9009-9021 (2025). (DOI: 10.1021/acs.jcim.5c01193) (abstract)
Catalysis-Mediated, Ion-Size Modulation-Driven Separation of Transition Metal Complexes, MT Dronadula and NR Aluru, ACS NANO, 19, 30186-30194 (2025). (DOI: 10.1021/acsnano.5c06743) (abstract)
Influence of symmetric tilt grain boundaries and/or Cr-rich α′ precipitates on irradiation damage in Fe-Cr-Al alloys: A molecular dynamics investigation, DT Zheng and D Chen and HS Zhao and LZ Li and ZH Guo and ZC Zhao and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 616, 156090 (2025). (DOI: 10.1016/j.jnucmat.2025.156090) (abstract)
Application of external electric fields for Li plus /Na plus ions separation in a graphene-based nano-channel: a computational study, Z Rahimi and A Lohrasebi, CURRENT APPLIED PHYSICS, 79, 66-76 (2025). (DOI: 10.1016/j.cap.2025.08.002) (abstract)
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Multipopulation Grey Wolf Optimization for Cooperative Multi-AUV Path Planning in Complex Underwater Environments, B Sun and YY Li and W Zhang, IEEE SYSTEMS JOURNAL, 19, 837-847 (2025). (DOI: 10.1109/JSYST.2025.3593315) (abstract)
Molecular dynamics simulation of shock compression in polyisobutylene: Effect of chain orientation, SP Daymon and BG Olson and KJ Reynolds and MM Zagho and M Rothberg and WA Pisani and AL Bowman and TL Thornell and MK Shukla and S Nazarenko, PHYSICAL REVIEW MATERIALS, 9, 085602 (2025). (DOI: 10.1103/d6gj-nhhr) (abstract)
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Tension-compression asymmetry of pyramidal dislocations in magnesium, ZK Li and CL Xu and XB Tian and WT Jiang and QY Wang and HD Fan, JOURNAL OF MAGNESIUM AND ALLOYS, 13, 3198-3208 (2025). (DOI: 10.1016/j.jma.2024.07.010) (abstract)
Achieve exceptional mechanical properties via regulating the short- range ordering, ZX Wang and J Sun and JB Zhao and YF Zhao and YQ Fu and YH Wu and Y Ma and HB Long and DL Kong and LH Wang and XD Han, MATERIALS TODAY NANO, 31, 100671 (2025). (DOI: 10.1016/j.mtnano.2025.100671) (abstract)
Thermostable nanofiltration membranes via a co-monomer strategy for high-temperature separation, ZL Zhang and JH Xin and XW Luo and WT Lin and WL Li and SY Zhang and ZJ Zhang and ZK Xu and LS Wan, JOURNAL OF MATERIALS CHEMISTRY A, 13, 31101-31111 (2025). (DOI: 10.1039/d5ta05631d) (abstract)
Anomalous temperature induced transition and convergence of thermal conductivity in germanene monolayer, SSP Chowdhury and S Thapliyal and S Mogurampelly, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 20154-20162 (2025). (DOI: 10.1039/d5cp02975a) (abstract)
The effect and damage mechanism of 5.3 MeV α-irradiation on O-methyl phenolic epoxy resin, Z Sun and YY Lu and LY Deng and ZC He and Q Cao and ZM Hu, JOURNAL OF NUCLEAR MATERIALS, 616, 156089 (2025). (DOI: 10.1016/j.jnucmat.2025.156089) (abstract)
Graphene origami reinforced polyethylene nanocomposite under ballistic impact, Y Wang and YZ Yang and SY Zhao and YH Zhang and J Yang and YY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 259, 114181 (2025). (DOI: 10.1016/j.commatsci.2025.114181) (abstract)
Reversible interpenetration enables mechanical robust, self-healable and recyclable double covalent adaptable network elastomers, HH Zhao and JJ Qu and SQ Zhan and YF Liu and ZK Lv and ZY Li and V Ganesan and D Wang and LQ Zhang and WF Zhang and J Liu, NANO ENERGY, 144, 111376 (2025). (DOI: 10.1016/j.nanoen.2025.111376) (abstract)
Humidity-dependent CO2 capture in ultraporous MOF-177: Insights from hybrid GCMC/MD simulations, B Adhikari and A Bhusal and Q Sun and K Adhikari, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1253, 115419 (2025). (DOI: 10.1016/j.comptc.2025.115419) (abstract)
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Reactive Bond-Order Potential for Modeling SiC Oxidation and Annealing with Interface Defect Dynamics, YJ Ahn and YH Lee and SH Park and JW Kim and CH Yoon and S Kim and YJ Park and BD Kong, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 15029-15040 (2025). (DOI: 10.1021/acs.jpcc.5c03173) (abstract)
Acoustically-inspired force-driven separation of hydrogen from methane through nanoporous graphene membranes: a molecular dynamics study, ZZ Lahrami, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 683 (2025). (DOI: 10.1007/s00339-025-08824-0) (abstract)
Frictional Dissipation and Scaling Laws at van der Waals Interfaces: The Role of Edge and Corner Elastic Moire Pinning, X Gao and WD Yan and WE Ouyang and Z Liu and M Urbakh and O Hod, ACS NANO, 19, 29255-29264 (2025). (DOI: 10.1021/acsnano.5c04617) (abstract)
Ultratough, Processable Bioplastics Enabled by Triple Interlocking of Lignin and Cellulose, JS Sun and HZ Huang and W Wang and Y Liu and XY Lv and Z Yin and WJ Bi and ZH Zheng and X Yang and ZH Tong and S Liu and JJ Liu and JN Liu and ZY Hou and ZQ Pang and HP Yu and QQ Xia, ACS NANO, 19, 29360-29371 (2025). (DOI: 10.1021/acsnano.5c06221) (abstract)
Linking Structure and Optical Properties of Plasmonic Nanoparticles on Tunable Spherical Surfaces, F Brasili and A Capocefalo and G Del Monte and R Rivas-Barbosa and J Pérez and E Chauveau and F Bordi and C Rizza and D Truzzolillo and E Zaccarelli and S Sennato, ACS APPLIED MATERIALS & INTERFACES, 17, 47385-47395 (2025). (DOI: 10.1021/acsami.5c11151) (abstract)
Surface chemistry-mediated porewater fluctuations boost CO2 docking in calcium silicate hydrates, G Li and Y Tao and YN Gao and RJM Pellenq and PL Shen and X Qian and CS Poon, NATURE COMMUNICATIONS, 16, 7386 (2025). (DOI: 10.1038/s41467-025-62580-6) (abstract)
Observation of dendrite formation at Li metal-electrolyte interface by a machine-learning enhanced constant potential framework, TP Hu and HC Huang and GB Zhou and XY Wang and JX Zhu and Z Cheng and FJ Fu and XX Wang and FZ Dai and K Yu and SZ Xu, NATURE COMMUNICATIONS, 16, 7379 (2025). (DOI: 10.1038/s41467-025-62824-5) (abstract)
A predictive failure indicator to detect impending macroscopic fracture during compression in ultra high performance concrete, K Naukhez and RV Sagar and JMC Kishen, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 676, 130879 (2025). (DOI: 10.1016/j.physa.2025.130879) (abstract)
Effects of Fe solutes on the atomic configurations in <110> tilt grain boundaries and the shear deformation of CuFe alloys, HW Bao and QH Zhao and SH Yang and Y Li and F Ma, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 38, 1842-1855 (2025). (DOI: 10.1016/j.jmrt.2025.07.292) (abstract)
Carbon Restrains the Precipitation of Cu-Rich Nanoparticles in CuFeMnNi HEAs, MZ Wang and MY He and YF Shen and WY Xue and ZJ Fan, NANOMATERIALS, 15, 1223 (2025). (DOI: 10.3390/nano15161223) (abstract)
Crystallographic Effect of TiAl Alloy Under High-Speed Shock Deformation, JY Liu and HL Liu and ZP Zhang, APPLIED SCIENCES-BASEL, 15, 8837 (2025). (DOI: 10.3390/app15168837) (abstract)
Fluid rarefaction and surface roughness modulate the thermal response of mass-asymmetric rods, TS Shen and RY Dong, PHYSICAL REVIEW E, 112, 025412 (2025). (DOI: 10.1103/v68z-6pgm) (abstract)
Approaching and overcoming the limitations of the multiscale Capriccio method for simulating the mechanical behavior of amorphous materials, L Laubert and F Weber and F Detrez and S Pfaller, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 217, 104317 (2025). (DOI: 10.1016/j.ijengsci.2025.104317) (abstract)
Statistical structural mechanism for shear localization in amorphous materials, D Wei and YJ Wang and S Ogata, ACTA MATERIALIA, 298, 121385 (2025). (DOI: 10.1016/j.actamat.2025.121385) (abstract)
Revealing the impact of interlayer structural ordering in graphene confined membranes for efficient water treatment, CK Mao and L Chen and CX Hong and HZ Guo and XD Zhang and J Wang and HY Shao and G Xu, CHEMICAL ENGINEERING JOURNAL, 521, 166801 (2025). (DOI: 10.1016/j.cej.2025.166801) (abstract)
Dual dynamic crosslinked epoxy exhibiting repairability, recyclability and excellent insulation performance, MX Zhu and ZY Song and ZX Teng and JR Ren and XK Xu and YF Li, COMPOSITES SCIENCE AND TECHNOLOGY, 271, 111331 (2025). (DOI: 10.1016/j.compscitech.2025.111331) (abstract)
Effect of pH, Temperature, Molecular Weight and Salt Concentration on the Structure and Hydration of Short Poly(N,N-dimethylaminoethyl methacrylate) Chains in Dilute Aqueous Solutions: A Combined Experimental and Molecular Dynamics Study, DG Mintis and M Dompé and PD Kolokathis and J van der Gucht and A Afantitis and VG Mavrantzas, POLYMERS, 17, 2189 (2025). (DOI: 10.3390/polym17162189) (abstract)
Mechanism of Surface Particle Exfoliation and Its Impact on Water Flow in Shale Nanopores, Y Bi and J Qian and XT Jia and YZ Hao and DT Lu, LANGMUIR, 41, 21525-21534 (2025). (DOI: 10.1021/acs.langmuir.5c02295) (abstract)
Neural Network-Assisted Analysis of Free O-H Orientational Distribution at the Air-Water Interface: Gaussian or Exponential?, HJ Shen and L Chen and JX Li and GR Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 8582-8592 (2025). (DOI: 10.1021/acs.jpcb.5c03479) (abstract)
Benchmarking energy calculations using formal proofs, ED Ugwuanyi and CT Jones and J Velkey and TR Josephson, MOLECULAR PHYSICS, 123 (2025). (DOI: 10.1080/00268976.2025.2539421) (abstract)
Nanoconfined Microenvironment-Regulated Photochromic Kinetics in Gold Nanocluster-Based Photoswitching Fluorescent Nanoparticles, WC Zhong and XM Wang and XB Yi and L Wang and TH Yang and TQ Niu and JQ Shi and K Zhao and L Shang, ACS NANO, 19, 29778-29787 (2025). (DOI: 10.1021/acsnano.5c10175) (abstract)
Molecularly resolved mapping of heterogeneous ice nucleation and crystallization pathways using in-situ cryo-TEM, ZB Wang and ZF Yuan and MY Cheng and XD Huang and KY Liu and YH Wang and HC Sun and L Liao and Z Xu and J Chen and WL Wang and L Liu and XD Bai and LM Xu and EG Wang and LF Wang, NATURE COMMUNICATIONS, 16, 7349 (2025). (DOI: 10.1038/s41467-025-62900-w) (abstract)
Heat transfer in metallic nanometre-sized gaps, R López-Nebreda and O Mateos-Lopez and PM Martinez and JJ García-Esteban and A Ibabe and N Roca-Giménez and P Segovia and EG Michel and EJH Lee and JG Vilhena and JC Cuevas and N Agraït, NATURE COMMUNICATIONS, 16, 7342 (2025). (DOI: 10.1038/s41467-025-62672-3) (abstract)
Materials informatics: A review of AI and machine learning tools, platforms, data repositories, and applications to architectured porous materials, F Zivic and AK Malisic and N Grujovic and B Stojanovic and M Ivanovic, MATERIALS TODAY COMMUNICATIONS, 48, 113525 (2025). (DOI: 10.1016/j.mtcomm.2025.113525) (abstract)
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Ultrasonic elliptical vibration-assisted AFM tip-based nanofabrication on brittle materials, JY Tang and ZH Cao and ZW Li and YL Chen, PRECISION ENGINEERING-JOURNAL OF THE INTERNATIONAL SOCIETIES FOR PRECISION ENGINEERING AND NANOTECHNOLOGY, 96, 787-802 (2025). (DOI: 10.1016/j.precisioneng.2025.08.002) (abstract)
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Self-Toughened 2D Moiré Superlattice Membranes with Extreme Thermal Shock Tolerance, XY Gao and WY Sun and GT Wang and LM Zheng and X Gao and JH Wang and YN Wang and SW Wang and WQ Zhu and KC Jia and ZF Liu and XD Wei and HL Peng, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202502792) (abstract)
Ultrathin Aromatic Polyamide Membranes with Tunable Microporosity for Molecular Sieving, A Yao and DJ Meng and JC Du and BZ Yu and Q Sun and PJ Dou and J Guan and JT Liu, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 64 (2025). (DOI: 10.1002/anie.202506493) (abstract)
Molecular Insights of Deep Coalbed Methane Adsorption Characteristics and Production Mechanisms in a Slit-Pore Model, FX Chen and G Ji and DW Meng and GT Wang and NC Feng and S Zheng and SQ Huang and XM Shi and YR Li, ACS OMEGA, 10, 36310-36320 (2025). (DOI: 10.1021/acsomega.5c04400) (abstract)
Electrode Flexibility Enhances Electrolyte Dynamics during Supercapacitor Charging, Z Waysenson and A France-Lanord and A Serva and P Simon and M Salanne and AM Saitta, ACS NANO, 19, 29462-29469 (2025). (DOI: 10.1021/acsnano.5c07490) (abstract)
Cold Self-Lubrication of Sliding Ice, A Atila and S Sukhomlinov and MH Müser, PHYSICAL REVIEW LETTERS, 135, 066204 (2025). (DOI: 10.1103/1plj-7p4z) (abstract)
Machine-Learning Molecular Dynamics Study on the Structure and Glass Transition of Calcium Aluminosilicate Glasses, T Kato and R Kayano and T Ohkubo, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 8561-8572 (2025). (DOI: 10.1021/acs.jpcb.5c03404) (abstract)
Thermodynamical phase-stability of a Cu-Al binary system using machine- learning interatomic potentials, EA Antillon and N Bernstein, PHYSICAL REVIEW MATERIALS, 9, 083801 (2025). (DOI: 10.1103/vtyl-j1nz) (abstract)
Atomistic insights into void distribution characteristics in a NiTi cylindrical shell exposed to explosion loading, X Chen and XY Pei and H Zhang and X Yang and WL Yang and S Gao and YX Peng and F Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 38, 1581-1592 (2025). (DOI: 10.1016/j.jmrt.2025.08.006) (abstract)
Controlling plastic deformation in hollow metallic glass nanoparticles under compression: Competition between bending and shear banding, FR Roco and FA Pedrero and J Sepúlveda and N Amigo and L Pizzagalli and FJ Valencia, JOURNAL OF NON-CRYSTALLINE SOLIDS, 666, 123703 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123703) (abstract)
Tribology and deformation behaviors in gradient-grain stainless steel by experimental study and molecular dynamics simulation, JQ Cao and L Jin and YX Jiang and SJ Xu and YK Wang and JQ Shi, ENGINEERING FAILURE ANALYSIS, 181, 109976 (2025). (DOI: 10.1016/j.engfailanal.2025.109976) (abstract)
Molecular dynamics study of Si0.5Ge0.5 film growth on Ge substrates with different crystal orientations, JN Xie and T Lin and CL Wang, VACUUM, 241, 114651 (2025). (DOI: 10.1016/j.vacuum.2025.114651) (abstract)
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Fracture behavior in 3C/4H-SiC using molecular dynamics simulation, KL Yin and YS Zhong and XL Ma and HC Zhang and LP Shi and XD He, MATERIALS TODAY COMMUNICATIONS, 48, 113517 (2025). (DOI: 10.1016/j.mtcomm.2025.113517) (abstract)
Size, temperature, and point defect effects on surface oxidation kinetics and mechanical properties of iron nanowires under quasi-static loading, AR Sameti and A Mousivand, MATERIALS TODAY COMMUNICATIONS, 48, 113514 (2025). (DOI: 10.1016/j.mtcomm.2025.113514) (abstract)
Nanoscratch behaviors of SiO2/Si bilayer materials: A molecular dynamics study, J Chen and YY Dai and L Fang and HQ Chen and Z Wang and FM Qin, MATERIALS TODAY COMMUNICATIONS, 48, 113523 (2025). (DOI: 10.1016/j.mtcomm.2025.113523) (abstract)
Hop-Decorate: An automated atomistic workflow for generating defect transport data in chemically complex materials, P Hatton and BP Uberuaga and D Perez, COMPUTATIONAL MATERIALS SCIENCE, 259, 114165 (2025). (DOI: 10.1016/j.commatsci.2025.114165) (abstract)
Insights into the pyrolysis/gasification mechanism of cation ion exchange resins based on ReaxFF simulation and DFT computation, BY Li and MQ Chen and YL Pan and LJ Yang, THERMOCHIMICA ACTA, 752, 180091 (2025). (DOI: 10.1016/j.tca.2025.180091) (abstract)
Overlooked secondary toxicity of culinary solvothermal transformation products of pesticides, JX Zhu and R Wei and JN Zhang and NQ Ren and SJ You, WATER RESEARCH, 287, 124328 (2025). (DOI: 10.1016/j.watres.2025.124328) (abstract)
Inferring the Isotropic-Nematic Phase Transition with Generative Machine Learning, ER Beyerle and P Tiwary, PHYSICAL REVIEW LETTERS, 135, 068102 (2025). (DOI: 10.1103/1wdj- ym3s) (abstract)
Length scales in electrolytes, I Skarmoutsos and S Mossa, JOURNAL OF CHEMICAL PHYSICS, 163, 054502 (2025). (DOI: 10.1063/5.0258084) (abstract)
Unraveling the impact of interaction types on phase separation of intrinsically disordered protein chains, YQ Chen and YJ Sheng and YQ Ma and HM Ding, JOURNAL OF CHEMICAL PHYSICS, 163, 054901 (2025). (DOI: 10.1063/5.0275344) (abstract)
How important is the dielectric constant in water modeling? Evaluation of the performance of the TIP4P/ε force field and its compatibility with the Joung-Cheatham NaCl model, L Baran and CA Dicu-Gohoreanu and LG MacDowell, JOURNAL OF CHEMICAL PHYSICS, 163, 054504 (2025). (DOI: 10.1063/5.0283754) (abstract)
Transport mechanism of fluorosulfonylamide-based molten alkali metal salts-Intermediate temperature ionic liquids, T Kiyobayashi and K Kubota and K Kiyohara, JOURNAL OF CHEMICAL PHYSICS, 163, 054506 (2025). (DOI: 10.1063/5.0280558) (abstract)
Fluctuations of driven probes reveal nonequilibrium transitions in complex fluids, D Forastiere and E Locatelli and G Falasco and E Orlandini and M Baiesi, JOURNAL OF CHEMICAL PHYSICS, 163, 054903 (2025). (DOI: 10.1063/5.0284891) (abstract)
Assessment of soil salinity using artificial intelligence and Sentinel 2 in the Mekong Delta, QH Truong and HD Nguyen and QT Bui and H Shahabi, PHYSICAL GEOGRAPHY, 46, 339-366 (2025). (DOI: 10.1080/02723646.2025.2541644) (abstract)
Self-assembly and non-equilibrium phase coexistence in a binary granular mixture, A Plati and R Maire and F Boulogne and F Restagno and F Smallenburg and G Foffi, JOURNAL OF CHEMICAL PHYSICS, 163, 054509 (2025). (DOI: 10.1063/5.0268711) (abstract)
Scaling Laws of Strength and Toughness in Cellulose Nanofiber Networks from Scale-Bridging Simulations, ZX Zhang and SZ Zhu, NANO LETTERS, 25, 12660-12667 (2025). (DOI: 10.1021/acs.nanolett.5c03059) (abstract)
Elucidating the Drug Delivery Mechanism in Porous Antibody Implants Using Molecular Simulations and Graph Theory, ZT Mentzer and YC Park and MB Zanjani, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 8406-8413 (2025). (DOI: 10.1021/acs.jpcb.5c02069) (abstract)
A novel educational competition optimizer for precise parameter optimization in proton exchange membrane fuel cells, M Aljaidi and P Jangir and Arpita and SP Agrawal and SB Pandya and A Parmar and AF Alkoradees and R Jangid and TR Agrawal, IONICS, 31, 10777-10803 (2025). (DOI: 10.1007/s11581-025-06568-8) (abstract)
A General Methodology for Kinetic Parameter Estimation of Industrial Propylene Multistage Polymerization Process Using High-Efficient Enhanced RIME Algorithm, XX Zhang and JY Lu and Z Tian and WL Du and F Qian, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 16404-16427 (2025). (DOI: 10.1021/acs.iecr.5c02032) (abstract)
IR-NMR multimodal computational spectra dataset for 177K patent- extracted organic molecules, F Zipoli and M Alberts and T Laino, SCIENTIFIC DATA, 12, 1375 (2025). (DOI: 10.1038/s41597-025-05729-8) (abstract)
Anisotropy of Interfacial Bond-Induced Atom Removal Mechanisms of Silicon, DK Zhang and J Qin and Y Wang and L Chen and C Xiao and SE Franklin and LM Qian, LANGMUIR, 41, 21859-21868 (2025). (DOI: 10.1021/acs.langmuir.5c03133) (abstract)
Decoding Temperature-Dependent Conformer Populations and Dipole Moments in Liquid Ethylene Glycol with Classical and Machine-Learned Potentials, A Gaur and NVS Avula and S Balasubramanian, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 8119-8129 (2025). (DOI: 10.1021/acs.jctc.5c00850) (abstract)
Graphitization-enhanced mechanical polishing of nanocrystalline diamond, HX Yuan and JJ Zhang, DIAMOND AND RELATED MATERIALS, 158, 112720 (2025). (DOI: 10.1016/j.diamond.2025.112720) (abstract)
Application of graphdiyne nanofluid enabling high-performance lubricating performance: Experimental and molecular dynamics simulation study, JQ He and CL Wang and HJ Tang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 726, 137955 (2025). (DOI: 10.1016/j.colsurfa.2025.137955) (abstract)
The molecular mechanisms of visual chromophore release from cellular retinaldehyde-binding protein, D Santos and L Foglia and PD Kiser and AL Yu, STRUCTURE, 33, 1436-1445 (2025). (DOI: 10.1016/j.str.2025.04.018) (abstract)
Atomistic simulations of water-driven structural and mechanical changes in N-A-S-H gels, E Shamo and T Charpentier and A Rousselet and L Van Brutzel and A Chartier, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 108 (2025). (DOI: 10.1111/jace.70124) (abstract)
Migration and aggregation of fission products and their impacts on physical properties in UO2: Deep potential molecular dynamics simulations, ZH Chen and YF Hong and JK Deng and ZB Gao and RH Chen and R Tang and HX Xiao and XD Ding and J Sun, PHYSICAL REVIEW MATERIALS, 9, 083601 (2025). (DOI: 10.1103/f3kx-84sy) (abstract)
Relation between strength and local stresses in nanostructures as a function of their size and shape, L Pizzagalli and R Gatti and J Amodeo and J Godet and J Durinck and S Brochard, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 205, 106306 (2025). (DOI: 10.1016/j.jmps.2025.106306) (abstract)
Microstructure evolution and fracture mechanism of Mo/Cu alloyed interface during plastic deformation, B Zhang and YM Wang and GG Li and YQ Lu and WL Zhao and XD Wang and Y Yang and H Xiao and JL Du, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 38, 1511-1521 (2025). (DOI: 10.1016/j.jmrt.2025.08.028) (abstract)
Beyond vehicular transport: fluorination-induced structural diffusion in ether electrolytes, SK Barik and H Kumar, JOURNAL OF MATERIALS CHEMISTRY A, 13, 30224-30234 (2025). (DOI: 10.1039/d5ta04224k) (abstract)
Interfaces govern the structure of angstrom-scale confined water solutions, YK Wang and FJ Tang and XQ Yu and KY Chiang and CC Yu and T Ohto and YF Chen and Y Nagata and M Bonn, NATURE COMMUNICATIONS, 16, 7288 (2025). (DOI: 10.1038/s41467-025-62625-w) (abstract)
SuperSalt: equivariant neural network force fields for multicomponent molten salts system, C Shen and S Attarian and YX Zhang and HB Zhang and M Asta and I Szlufarska and D Morgan, NATURE COMMUNICATIONS, 16, 7280 (2025). (DOI: 10.1038/s41467-025-62450-1) (abstract)
Femtosecond two-pulse laser approach for spall failure in thin foils, M Isiet and YH Xiao and JI Dadap and ZL Ye and M Ponga, MATERIALS & DESIGN, 257, 114443 (2025). (DOI: 10.1016/j.matdes.2025.114443) (abstract)
Dipole-induced transition in 3 dimensions, I Procaccia and T Samanta, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2427273122 (2025). (DOI: 10.1073/pnas.2427273122) (abstract)
Chemical heterogeneity induced dislocation cross-slip in TiZrHf medium entropy alloys, J Zhou and CL Xu and PD Li and XB Tian and WT Jiang and QY Wang and HD Fan, SCRIPTA MATERIALIA, 269, 116908 (2025). (DOI: 10.1016/j.scriptamat.2025.116908) (abstract)
Experimental and simulation study on the suppression of polyethylene dust explosion characteristics and flame propagation behavior by ABC, MCA, and MPP powder, MQ Su and SN Chen and LJ Wei and Y Duo and BY Jiang and IJ Li and DW Ding and XR Liang, ADVANCED POWDER TECHNOLOGY, 36, 105019 (2025). (DOI: 10.1016/j.apt.2025.105019) (abstract)
Localized shear strain facilitating the amorphization of pure magnesium during the nano-cutting process, SY Xia and CL He, JOURNAL OF APPLIED PHYSICS, 138, 055103 (2025). (DOI: 10.1063/5.0279172) (abstract)
Structural and mechanical properties of alkali silicate glasses: Insights from molecular dynamics simulations and artificial intelligence, MS Idrissi and A El Hamdaoui and T Chafiq and S Ouaskit, JOURNAL OF NON-CRYSTALLINE SOLIDS, 666, 123706 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123706) (abstract)
Accurate heat flux formula and thermal conductivity calculation in molecular dynamics simulations with machine learning potentials, T Hamakawa and AJH McGaughey and J Shiomi, JOURNAL OF APPLIED PHYSICS, 138, 055105 (2025). (DOI: 10.1063/5.0278501) (abstract)
Probing Nanorod Assembly and Dynamics in Polymer Nanocomposites in Equilibrium and Shear, PA Taylor and T Ge and TC O'Connor and GS Grest, MACROMOLECULES, 58, 8698-8706 (2025). (DOI: 10.1021/acs.macromol.5c01005) (abstract)
ReaxANA: Analysis of Reactive Dynamics Trajectories for Reaction Network Generation, H Zhu and X Chen and JL Gao, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 65, 8549-8562 (2025). (DOI: 10.1021/acs.jcim.5c00521) (abstract)
Layer-Thickness-Dependent Strengthening-Toughening Mechanisms in Crystalline/Amorphous Nanolaminates, XL Zhou and CQ Chen and XY Li, ACS APPLIED MATERIALS & INTERFACES, 17, 47377-47384 (2025). (DOI: 10.1021/acsami.5c10169) (abstract)
Spontaneous Surface Charging and Janus Nature of the Hexagonal Boron Nitride-Water Interface, YK Wang and HJ Luo and XR Advincula and ZP Zhao and A Esfandiar and D Wu and KD Fong and L Gao and AS Hazrah and T Taniguchi and C Schran and Y Nagata and L Bocquet and ML Bocquet and Y Jiang and A Michaelides and M Bonn, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 30107-30116 (2025). (DOI: 10.1021/jacs.5c07827) (abstract)
Anisotropic mechanical behavior of porous graphene-based carbon nanotubes with quadrangular, pentagonal, hexagonal, and tetradecagonal pores (QPHT- graphene nanotubes): Insights from molecular dynamics simulations, YN Zhang and LC Zhao, PHYSICA B-CONDENSED MATTER, 716, 417632 (2025). (DOI: 10.1016/j.physb.2025.417632) (abstract)
Atomic-scale theoretical investigation into the role of metal passivation layers in lowering Cu-Cu bonding temperature, HJ Dang and WC Tian and YK Wang and S Chen and HY Xu, JOURNAL OF MOLECULAR MODELING, 31, 234 (2025). (DOI: 10.1007/s00894-025-06446-0) (abstract)
Enhancing the esterification reaction rate in biodiesel production using microwave with iron powder catalysis, HW Chao and CY Hsu and HC Hsu and SD Tsai and YX Liu and TH Chang, APPLIED CATALYSIS O: OPEN, 207, 207066 (2025). (DOI: 10.1016/j.apcato.2025.207066) (abstract)
High-Frequency Electric Field-Induced Polarization Response in Barium Titanate Thin Films, AK Kushwaha and R Khadka and P Keblinski, ACS APPLIED MATERIALS & INTERFACES, 17, 47601-47611 (2025). (DOI: 10.1021/acsami.5c08315) (abstract)
Redefining the cement substitution potential of recycled concrete powder using graphene oxide coating, Y Gao and FF Zou and SY Wang and H Sui and JJ Yu and B Xu and WQ Chen and YM Liu, CEMENT & CONCRETE COMPOSITES, 164, 106276 (2025). (DOI: 10.1016/j.cemconcomp.2025.106276) (abstract)
Revealing the pyrolysis mechanisms of cured epoxy resin in waste thermoset composites by using experiments and ReaxFF-MD simulation, MX Xu and YY Lu and WW Chen and YC Wu and Q Lu and Q Lu, POLYMER DEGRADATION AND STABILITY, 241, 111578 (2025). (DOI: 10.1016/j.polymdegradstab.2025.111578) (abstract)
Hydrostatic pressure tuned grain boundary mobility in polycrystalline metals, QS Huang and ZH Zhang and Y Tang and HF Zhou, INTERNATIONAL JOURNAL OF PLASTICITY, 193, 104433 (2025). (DOI: 10.1016/j.ijplas.2025.104433) (abstract)
A coarse-grained molecular dynamics study on the mechanical behavior of carbon black reinforced natural rubber composites, TZ Zhang and HY Guo and Q Li and FL Zeng, COMPUTATIONAL MATERIALS SCIENCE, 259, 114167 (2025). (DOI: 10.1016/j.commatsci.2025.114167) (abstract)
Thermal and mechanical influences on shear band formation and suppression in shocked 1,3,5-trinitroperhydro-1,3,5-triazine (RDX), BW Hamilton and TC Germann, PHYSICAL REVIEW MATERIALS, 9, 085601 (2025). (DOI: 10.1103/qs5c-c5qx) (abstract)
Investigating Helium-Induced Thermal Conductivity Degradation in Fusion-Relevant Copper: A Molecular Dynamics Approach, X Yu and HL Wang and H Huang, MATERIALS, 18, 3702 (2025). (DOI: 10.3390/ma18153702) (abstract)
Wettability of Two-Dimensional Carbon Allotropes from Molecular Simulations, ME Thornton and SG Zamfir and D Bratko, MOLECULES, 30, 3296 (2025). (DOI: 10.3390/molecules30153296) (abstract)
Design of Copolymers for CO2/N2 Separation Membranes: Insights From Molecular Simulations and Experiments, M Mehrabian and A Kargari and S Babaei, POLYMERS FOR ADVANCED TECHNOLOGIES, 36, e70277 (2025). (DOI: 10.1002/pat.70277) (abstract)
Artificial Intelligence, Molecular Dynamics, and Beyond: Computational Insights In Cosmetics Research and Formulation Design, T Ferreira and A Cavaco-Paulo and TG Castro, CHEMPLUSCHEM, 90 (2025). (DOI: 10.1002/cplu.202500340) (abstract)
Photoinduced phase separation and morphology control in amphiphilic dimer melts, V Saini and AK Singh and A Singh, PHYSICAL REVIEW E, 112, 025407 (2025). (DOI: 10.1103/dyhh-8fdk) (abstract)
Artificial intelligence can recognize metallic glasses in vast compositional space with sparse data, WJ Xie and YT Sun and C Wang and MX Li and FC Li and YH Liu, NPJ COMPUTATIONAL MATERIALS, 11, 254 (2025). (DOI: 10.1038/s41524-025-01753-9) (abstract)
Data-Driven Coarse-Graining with Simple Functional Forms, DD Fortney and BM Savoie, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 7743-7754 (2025). (DOI: 10.1021/acs.jctc.5c00580) (abstract)
Strengthening Mechanical Properties by Strain-Induced Phase Transition for Ni3Al Alloy, XZ Tang and YC Liang and YW Pu and Y Zhou and SC Zhou and Q Chen and LL Zhou, CRYSTAL GROWTH & DESIGN, 25, 6664-6677 (2025). (DOI: 10.1021/acs.cgd.5c00620) (abstract)
Reactive molecular dynamics study of CO2-induced debonding at the steel-concrete interface: Influence of Ca/Si ratio and Al incorporation in C-S-H, WZ Sun and YH Wang and P Wang and Y Zhang and DS Hou and MH Wang and XM Zhou, CONSTRUCTION AND BUILDING MATERIALS, 492, 142626 (2025). (DOI: 10.1016/j.conbuildmat.2025.142626) (abstract)
Molecular dynamics study of CO2/Lubricant oil diffusion characteristics a statistical improvement approach based on small molecule/large molecule mixture, YX Duan and XX Xu, INTERNATIONAL JOURNAL OF REFRIGERATION, 179, 16-26 (2025). (DOI: 10.1016/j.ijrefrig.2025.07.022) (abstract)
Leveraging large language models in next generation intelligent manufacturing: Retrospect and prospect, YF Ma and S Zheng and Z Yang and P Zheng and JW Leng and J Hong, JOURNAL OF MANUFACTURING SYSTEMS, 82, 809-840 (2025). (DOI: 10.1016/j.jmsy.2025.07.019) (abstract)
Observation of short-range order in refractory high-entropy alloys from atomic-positions deviation using STEM and atomistic simulations, CY Wu and G Kim and YW Chang and CY Li and JT Li and HX Xu and CH Lee and PK Liaw and W Chen and YC Chou, MATERIALS TODAY PHYSICS, 57, 101796 (2025). (DOI: 10.1016/j.mtphys.2025.101796) (abstract)
Misorientation-driven rotation mechanisms of the Cu nanoparticle with substrate during sintering: A molecular dynamics study, Y Shu and H Wan and H Cao and CQ Gui and Y Zhang and RQ Cheng, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 200, 109927 (2025). (DOI: 10.1016/j.mssp.2025.109927) (abstract)
DNA-modulated Mo-Zn single-atom nanozymes: Insights from molecular dynamics simulations to smartphone-assisted biosensing, ZM Song and Z Tang and Y Zhang and YR Zhou and XZ Duan and Y Du and CB Ma, CHINESE CHEMICAL LETTERS, 36, 110680 (2025). (DOI: 10.1016/j.cclet.2024.110680) (abstract)
Dissipative particle dynamics as a computational tool to detect the morphology-rheology interplay in Pluronic F68/water mixtures: A promising drug carrier, N Lauriello and NA Di Spirito and K Sindelka and G Boccardo and R Pasquino and N Grizzuti and D Marchisio, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 700, 138525 (2025). (DOI: 10.1016/j.jcis.2025.138525) (abstract)
Tensile behavior of Cu-Zr-based bulk metallic glass: Atomistic insights into role of Al, Ti, and Ni, S Barman and G Banik and S Dey, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 39, 4495-4501 (2025). (DOI: 10.1007/s12206-025-0721-4) (abstract)
Unveiling the Temperature-Driven Surface Morphology Evolution of Iron- Based Intermetallics: A Molecular Dynamics Perspective, J Ma and H Ma and CL Qi and JJ Liu and WP Guo and XC Liu and XD Wen, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 14530-14541 (2025). (DOI: 10.1021/acs.jpcc.5c01278) (abstract)
Structural Damages of the Dodecamer B-DNA Induced by N3 Protonation of Cytosine and Oxidation/Nitration of Guanine: A ReaxFF Reactive Molecular Dynamics Simulation, ME Izadi and H Sabzyan, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 8318-8334 (2025). (DOI: 10.1021/acs.jpcb.5c02696) (abstract)
Azide Anion Interactions with Imidazole and 1-Methylimidazole in Dimethyl Sulfoxide, D Rana and AL Upterworth and MO Winghart and D Sebastiani and ETJ Nibbering, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 8192-8200 (2025). (DOI: 10.1021/acs.jpcb.5c02025) (abstract)
Formulation of Polarizable Force Fields to Model Simple Ionic Liquid/Graphite Interfaces, T Frömbgen and RP Misra and S Luo and A Sam and B Kirchner and D Blankschtein, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 8218-8230 (2025). (DOI: 10.1021/acs.jpcb.5c02352) (abstract)
Elastic modulus, ultimate stress, and toughness of pop-graphene nanotubes: A detailed analysis of structural and environmental factors, SJ Tang and Z Pan and LC Zhao, MICRO AND NANOSTRUCTURES, 207, 208276 (2025). (DOI: 10.1016/j.micrna.2025.208276) (abstract)
A coarse-grained molecular dynamics study of the mechanical properties of natural rubber composites reinforced with SCNR nanoparticles, Q Li and HY Guo and JZ Cui and FL Zeng, COMPUTATIONAL MATERIALS SCIENCE, 259, 114170 (2025). (DOI: 10.1016/j.commatsci.2025.114170) (abstract)
Insights into low electronic and ultrahigh ionic conductivities of sodium tantalum oxychlorides NaTaOxCl6-2x in crystalline and amorphous phases, TI Ri and JG Pak and SH Choe and KC Ri and CJ Yu, APPLIED PHYSICS LETTERS, 127, 054101 (2025). (DOI: 10.1063/5.0280992) (abstract)
Calculation of consistent neutron-weighted total structure factors from coarse-grained simulation data, HB Kolli and G Jiménez-Serratos and J Doutch and TGA Youngs and TF Headen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 17944-17958 (2025). (DOI: 10.1039/d5cp01390a) (abstract)
Molecular manipulation of polyamide nanostructures reconciles the permeance-selectivity threshold for precise ion separation, ZX Pan and YL Lei and TG Yan and FX Zheng and Y Liao and J Zhan and T Zhang and L Shao and G Han, NATURE COMMUNICATIONS, 16, 7171 (2025). (DOI: 10.1038/s41467-025-62376-8) (abstract)
Mechanical enhancements and structural simulation of reactive poly (ethylene glycol) and cellulose nanocrystals to polyacrylamide hydrogels, Q Yang and Y Zhang and ZC Yu and K Lv and Y Ye and J Zhou and N Lin, INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES, 321, 146494 (2025). (DOI: 10.1016/j.ijbiomac.2025.146494) (abstract)
Nondestructive analysis of interface damage and stress in Al-ion implanted 4H-SiC homoepitaxial wafers via micro-Raman and multiscale simulation, ZD Yang and YH Zuo and XY Wang and H Zhou and HY Tang and CR Zheng and RJ Zhang and ZR Tang and KF Dai and XJ Fan and GQ Zhang and JJ Fan, APPLIED SURFACE SCIENCE, 712, 164204 (2025). (DOI: 10.1016/j.apsusc.2025.164204) (abstract)
Atomic-scale insights into the strengthening effect of Cu segregation on Al Σ9 (221)110 grain boundary, JT Wang and XR Wang and XD Rong and EZ Liu and CS Shi and DD Zhao and CN He and NQ Zhao, SCIENCE CHINA- MATERIALS, 68, 3344-3358 (2025). (DOI: 10.1007/s40843-025-3561-3) (abstract)
Magnetothermal resistance effect in a Co50Fe50/Cu multilayer studied via analysis of electron and lattice thermal conductivities, F Makino and T Hirai and T Shiga and H Suto and H Fujihisa and K Oyanagi and S Kobayashi and T Sasaki and T Yagi and K Uchida and Y Sakuraba, PHYSICAL REVIEW B, 112, 054407 (2025). (DOI: 10.1103/pd57-gcd5) (abstract)
Effects of Grain Size on Mechanical Properties of Nanopolycrystalline Fe-Al Alloy, XM Liu and K Gao and L Huang and P Chen and J Yang, PROCESSES, 13, 2462 (2025). (DOI: 10.3390/pr13082462) (abstract)
Atomistic study on the effects of hydride precipitation on the shock behavior of single crystal zirconium, S Patil and A Parashar, MECHANICS OF MATERIALS, 210, 105456 (2025). (DOI: 10.1016/j.mechmat.2025.105456) (abstract)
Velocity-Dependent Dynamics of Friction and Wear, E Nordhagen and HA Sveinsson and A Malthe-Sorenssen, TRIBOLOGY LETTERS, 73, 115 (2025). (DOI: 10.1007/s11249-025-02045-5) (abstract)
A new generation desalination membrane C2N with synergistic effects of adsorption and photoreduction, JL Wang and T Xu and XH Yu and X Lu and L Ma and J Rong and ZH Liu, DIAMOND AND RELATED MATERIALS, 158, 112702 (2025). (DOI: 10.1016/j.diamond.2025.112702) (abstract)
Mechanistic modeling of lipid nanoparticle formation for the delivery of nucleic acid therapeutics, PK Inguva and S Mukherjee and PJ Walker and V Tenberg and C Devos and S Shin and YC Wu and S Santra and J Wang and S Singh and MA Kanso and SH Kim and BL Trout and MZ Bazant and AS Myerson and RD Braatz, BIOTECHNOLOGY ADVANCES, 84, 108643 (2025). (DOI: 10.1016/j.biotechadv.2025.108643) (abstract)
Investigation of the dynamic behavior of a water nanodroplet on an inclined Au(100) surface using molecular dynamics simulation, F Omidian and M Foroutan, COMPUTATIONAL MATERIALS SCIENCE, 259, 114169 (2025). (DOI: 10.1016/j.commatsci.2025.114169) (abstract)
RHINO: An Efficient Serverless Container System for Small-Scale HPC Applications, H Zhu and MY Li and HH You, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 36, 1560-1573 (2025). (DOI: 10.1109/TPDS.2025.3576584) (abstract)
High-Throughput Molecular Dynamics Calculations and Machine Learning Prediction of the Adsorption Properties of Ammonium Phosphate Esters on Metal Surfaces, FQ Fan and XR Geng and K Zhou and H Yu and CL Wei and HY Lv, LUBRICATION SCIENCE, 37, 328-335 (2025). (DOI: 10.1002/ls.1752) (abstract)
Nonlinear mixing of waves in a Yukawa one component plasma, A Mir and F Batool and S Tiwari and A Sen, PHYSICA SCRIPTA, 100, 085602 (2025). (DOI: 10.1088/1402-4896/adedd1) (abstract)
DPmoire: a tool for constructing accurate machine learning force fields in moiré systems, JX Liu and Z Fang and HM Weng and QS Wu, NPJ COMPUTATIONAL MATERIALS, 11, 248 (2025). (DOI: 10.1038/s41524-025-01740-0) (abstract)
Microscopic simulation of stacking fault energy and mechanical properties in CrCoNiAlxTiy high-entropy alloys, YZ Zhao and JK Qiu and SY Liu and MD Kang and TW Lu and C Lian and XC Zhang and HL Liu, JOURNAL OF MATERIALS CHEMISTRY A, 13, 28343-28352 (2025). (DOI: 10.1039/d5ta04257g) (abstract)
Modelling interfacial dynamics using hydrodynamic density functional theory: dynamic contact angles and the role of local viscosity, B Bursik and R Stierle and H Oukili and M Schneider and G Bauer and J Gross, JOURNAL OF FLUID MECHANICS, 1016, A29 (2025). (DOI: 10.1017/jfm.2025.10285) (abstract)
Impact of phosphorus atom concentration on the glass formation ability of rapidly solidified Fe-P alloys, BB Li and B Chen and T Liu and QH Qi and M Gao and Z Yi and DD Wen and JH Wu and YH Deng and P Peng, PHILOSOPHICAL MAGAZINE, 105, 1669-1683 (2025). (DOI: 10.1080/14786435.2025.2539861) (abstract)
Impact of Extreme Conditions of High Load-Speed Coupling on the Friction Behavior and Microscopic Mechanism of DLC Films in CO2 Fracturing Environments, YH Liu and XW Li and PH Xu and YX He and JW Xie and DY Zheng, LANGMUIR, 41, 20904-20916 (2025). (DOI: 10.1021/acs.langmuir.5c02537) (abstract)
Robust Conductive Adhesives: A Strategy Using Metal-Doped Poly(ionic liquid)s, BB Cao and WL Ding and LM Huo and YM Lu and YL Wang and HY He, ACS APPLIED MATERIALS & INTERFACES, 17, 46266-46275 (2025). (DOI: 10.1021/acsami.5c11335) (abstract)
Static three-dimensional structures determine fast dynamics between distal loci pairs in interphase chromosomes, G Shi and S Shin and D Thirumalai, SCIENCE ADVANCES, 11, eadx1763 (2025). (DOI: 10.1126/sciadv.adx1763) (abstract)
Nanochannel Highways in Hybrid Lamellar Membranes: Computational Simulation of Electric Field-Guided CO2 Transport via Molecular Sieving for Ultra-efficient Separation, QK Yin and MH Wang and CF Xia and BJ Wei and ZJ Wang and SY Liu and W Lyu and B Liao and Z Sun and XQ Lu, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 13, 12509-12522 (2025). (DOI: 10.1021/acssuschemeng.5c03811) (abstract)
Application of molecular dynamics in the optimization of thermal management systems for air-cooled Li-ion batteries using nanofluids and phase change materials, WJ He and ZC Yan and M Tong, THERMAL SCIENCE AND ENGINEERING PROGRESS, 65, 103913 (2025). (DOI: 10.1016/j.tsep.2025.103913) (abstract)
Brittle fracture control of 4H-SiC via laser-textured surfaces: Combined experimental and atomistic study, YQ Zhou and KZ Xu and YH Gao and ZN Yu and FL Zhu, DIAMOND AND RELATED MATERIALS, 158, 112697 (2025). (DOI: 10.1016/j.diamond.2025.112697) (abstract)
Size-dependent structural, interaction, and thermodynamic properties of cationic microemulsions: A molecular dynamics study, M Khatouri and A Arbia and L Talha and R Ahfir and Z Basbassi and R Elhajjam and S El Khaoui and M Filali, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 726, 137812 (2025). (DOI: 10.1016/j.colsurfa.2025.137812) (abstract)
Chemical energy accommodation of atomic oxygen recombination on silica surfaces under high-temperature nonequilibrium flow environments: Insights from atomistic-scale simulations, XB Ye and G Zhang and GS Wang and YC Chen and YH Zhang and C Yang and QH Sun and X Lin and Y Hu, PHYSICS OF FLUIDS, 37, 086119 (2025). (DOI: 10.1063/5.0276703) (abstract)
Molecular scale understanding on the oil-water-calcite wettability: role of acid component and effect of CO2, Y Zhao and YF Liang and T Tsuji and S Mochizuki and F Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 17787-17799 (2025). (DOI: 10.1039/d5cp01840d) (abstract)
Cooperative game of composition, structure, and properties in rare earth bearing melts: Molecular dynamics simulation and interpretable machine learning study, Z Lyu and C Gu and Z Lyu and YH Liu and Q Hu and YP Bao, MATERIALS & DESIGN, 257, 114489 (2025). (DOI: 10.1016/j.matdes.2025.114489) (abstract)
Effect of Sn on interface bonding properties of copper-steel bimetallic composites, XL Fang and YG Yin and S Huang and JL Miao and M Xu and PP Yao, PHYSICA SCRIPTA, 100, 085977 (2025). (DOI: 10.1088/1402-4896/adf780) (abstract)
Hybrid molecular dynamics simulation approach for hypervelocity gas- surface interactions with first-principles accuracy, JS Li and ZX Yan and M Fang and W Kang, PHYSICS OF FLUIDS, 37, 082102 (2025). (DOI: 10.1063/5.0276489) (abstract)
Molecular dynamics-based research on the micro-regime of impact- vibration nanofriction of dual-phase titanium-aluminum alloys, M Zheng and Q Lu and YJ Liu and ZX Zhu and JK Shi and H Tan and XQ Qin, PHYSICA SCRIPTA, 100, 085409 (2025). (DOI: 10.1088/1402-4896/adf0ad) (abstract)
Regulating carbonaceous mesophase structure by controlling nitrogen- containing aromatics of FCC slurry oil: Insights from MD simulations and experimental studies, XG Wei and YQ Zhang and LR Cui and C Liu and J Huang and FH Cao, PETROLEUM SCIENCE, 22, 3015-3028 (2025). (DOI: 10.1016/j.petsci.2025.03.031) (abstract)
Effect of CO2 on water condensation and homogeneous nucleation: Insights for supercritical water gasification syngas phase separation, TJ Zhang and J Zhang and BW Zhang and HT Wu and H Jin, PHYSICS OF FLUIDS, 37, 082046 (2025). (DOI: 10.1063/5.0283478) (abstract)
Mass transport behavior of nanoconfined supercritical water-aromatic hydrocarbon mixtures, XR Rong and BW Zhang and J Zhang and TJ Zhang and H Jin, PHYSICS OF FLUIDS, 37, 082053 (2025). (DOI: 10.1063/5.0283626) (abstract)
Effects of temperature and grain size on diffusivity of polycrystalline tungsten via molecular dynamic simulation, GQ Jiang and YX Zhang and L Hua and JB Zhao, AIP ADVANCES, 15, 085125 (2025). (DOI: 10.1063/5.0276500) (abstract)
Molecular dynamics study of corrugation in low-defect graphene using machine learning potential, M Ataei and M Modarresi and MR Roknabadi and A Mogulkoc, PHYSICA SCRIPTA, 100, 086012 (2025). (DOI: 10.1088/1402-4896/adf897) (abstract)
Molecular dynamics study of high-performance coating material TiC, XM Li and SB Huang and CJ Yan, MATERIALS RESEARCH EXPRESS, 12, 086505 (2025). (DOI: 10.1088/2053-1591/adfad1) (abstract)
Atomistic investigations of mechanical properties and degradation rates of polycaprolactone blends with polylactic acid and polyglycolic acid, HD Touki and NU Ahmed and M Motalab and P Bose, MATERIALS RESEARCH EXPRESS, 12, 085307 (2025). (DOI: 10.1088/2053-1591/adfad5) (abstract)
Atomistic study of mechanical properties of SiGe hollow-core nanowires, V Kuryliuk and K Popiuk and N Belyavina and A Kuryliuk, MATERIALS RESEARCH EXPRESS, 12, 085006 (2025). (DOI: 10.1088/2053-1591/adfd28) (abstract)
Finite-size effect on self-diffusion, ME Arampour and HH Jin and LH Chen and JR Fan, PHYSICS OF FLUIDS, 37, 082066 (2025). (DOI: 10.1063/5.0288052) (abstract)
Nonlinear ultrasonic response of typical defects in face-centered cubic aluminum, JC Shen and Y Zheng and SJ Li and XQ Shen and JJ Zhou and JG Yu and WY Yue, PHYSICA SCRIPTA, 100, 085412 (2025). (DOI: 10.1088/1402-4896/adf151) (abstract)
First-Principle and Molecular Dynamics Calculations on Ultrathin Nanostructured Preseodymium Selenide, J Zhang and S Pan, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 19, 792-801 (2025). (DOI: 10.1134/S1990793125700496) (abstract)
Temperature-Driven Structural Transition of Methane Hydrate: Decoding Static Structure Factor Feature Peaks, G Yang, RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 95, 2200-2208 (2025). (DOI: 10.1134/S1070363225603382) (abstract)
Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization, JP Mailoa and X Li and ZM Tang and JE Ren and MY Ni and SY Zhang, JOVE-JOURNAL OF VISUALIZED EXPERIMENTS, e68854 (2025). (DOI: 10.3791/68854) (abstract)
Enhanced hippopotamus optimization algorithm for tuning proportional- integral-derivative controllers, KL Mou and MJ Zhang and DG Wang and M Yang and CB Liang, FRONTIERS OF INFORMATION TECHNOLOGY & ELECTRONIC ENGINEERING, 26, 1356-1377 (2025). (DOI: 10.1631/FITEE.2400492) (abstract)
Strengthening/weakening effect of graphene orientation angle on mechanical properties of AZ91 magnesium matrix composites, DW Peng and Z Song and YP Zhang and XP Wang and H Hou and YH Zhao, JOURNAL OF MAGNESIUM AND ALLOYS, 13, 3659-3672 (2025). (DOI: 10.1016/j.jma.2024.12.001) (abstract)
Nanomechanics of 3D graphene networks in high-entropy alloy matrix nanocomposites, PF Wu and W Zhang and WY Feng and CQ Lin and ZD Lin and MB Liu, MATERIALS TODAY NANO, 31, 100667 (2025). (DOI: 10.1016/j.mtnano.2025.100667) (abstract)
Estimation of Grain Boundary Diffusion Width Based on Atomistic Simulation of Grain-Boundary Diffusion in Tungsten, VV Popov and ME Stupak and MG Urazaliev, PHYSICS OF METALS AND METALLOGRAPHY, 126, 950-955 (2025). (DOI: 10.1134/S0031918X25601568) (abstract)
Interaction between screw dislocations and intrinsic/extrinsic stacking faults in CoNiCrFeMn high-entropy alloys: a molecular dynamics study, D Wu and SS Guo and MF Xiao and SY Shuang and GZ Kang and X Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 055006 (2025). (DOI: 10.1088/1361-651X/ade0df) (abstract)
Synchronized molecular dynamics simulation using LAMMPS: application to pressure-driven flows of polymer melts, K Oda and S Yasuda, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 055007 (2025). (DOI: 10.1088/1361-651X/addade) (abstract)
Solid-liquid interfacial properties of refractory metals from atomistic simulations, J Kaipainen and A Laukkanen and T Pinomaa, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 055005 (2025). (DOI: 10.1088/1361-651X/ade17a) (abstract)
Molecular dynamics simulation of porous titanium structures under shock response, XH Sun and WJ Liu and XF Yu and HY Bian and YF Sun, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 055004 (2025). (DOI: 10.1088/1361-651X/ade175) (abstract)
Realistic grain boundaries in nanocrystalline thin films, A Yadav and L Bajtosová and M Cieslar and J Fikar, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 055018 (2025). (DOI: 10.1088/1361-651X/ade551) (abstract)
Prediction model for the formation enthalpy of nanovoids and stacking fault tetrahedra in aluminum under stress, YY Zhang and XS Kong and GZ Feng and CS Zhang and GQ Zhao and L Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 055019 (2025). (DOI: 10.1088/1361-651X/ade734) (abstract)
Unveiling the Structure and Dynamics of Water Confined in Colloidal Boehmite Suspensions, LM Anovitz and G Schenter and J Chun and MP Prange and HW Wang and TT Liu and YQ Cheng and L Daemen and W Smith and X Zhang and CI Pearce and MG Tucker and AI Kolesnikov and N Jalarvo and E Mamontov and AG Stack, LANGMUIR, 41, 20463-20480 (2025). (DOI: 10.1021/acs.langmuir.5c00966) (abstract)
Correlation between Hydrodynamic Slip and Contact Angle: Analysis on Atomistically Smooth and Nanopatterned Silica Surfaces with a Critical Review, E Satiroglu and M Barisik, LANGMUIR, 41, 21161-21176 (2025). (DOI: 10.1021/acs.langmuir.5c03063) (abstract)
Nonlinear Area Dependence of Graphene Friction at the Nanoscale, ZH Zhao and ZY Yu and YB Zhou and X He and XR Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 14646-14656 (2025). (DOI: 10.1021/acs.jpcc.5c04266) (abstract)
High Thermal Conductivity Dominated by Thermal Phonons with Mean Free Paths Exceeding Hundred Nanometers in Three-Dimensional Covalent Organic Framework Derivatives: A Molecular Dynamics Study, S Kim and T Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 14614-14621 (2025). (DOI: 10.1021/acs.jpcc.5c04180) (abstract)
Tailoring Frictional Properties of Surfaces Using Diffusion Models, E Nordhagen and HA Sveinsson and A Malthe-Sorenssen, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 14559-14564 (2025). (DOI: 10.1021/acs.jpcc.5c02768) (abstract)
Exploring the Self-Assembly of Glycolipids into Three-Dimensional Network Phases, CN Zheng and K Luo and S Das and PY Chen and ZY Shen and J Jaye and DY Li and MA Calabrese and TM Reineke and MK Mahanthappa and KD Dorfman and TP Lodge and JI Siepmann, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 8231-8243 (2025). (DOI: 10.1021/acs.jpcb.5c03135) (abstract)
Influence of Composition on Phase Transition, Crystallization, and Glass Transition Temperatures of Fe1-x Cu x Alloys (x=0.2, 0.4, 0.5, 0.6, 0.8) Studied via Molecular Dynamics Simulations, TTT Giap and KH Pham, ACS OMEGA, 10, 34427-34437 (2025). (DOI: 10.1021/acsomega.5c02498) (abstract)
A novel flexible identity-net with diffusion models for painting-style generation, YF Zhao and ZQ Liang and YR Qiu and XN Wang, SCIENTIFIC REPORTS, 15, 27896 (2025). (DOI: 10.1038/s41598-025-12434-4) (abstract)
A cytokine-based designer enzyme with an abiological multinuclear metal center exhibits intrinsic and extrinsic catalysis, A Ueno and F Takida and T Kita and T Ishii and T Himiyama and T Mabuchi and Y Okamoto, NATURE COMMUNICATIONS, 16, 6781 (2025). (DOI: 10.1038/s41467-025-61909-5) (abstract)
Nanoscale debonding of carbon fiber/matrix interface in humid environments and silane coupling agent modification effects: Insights from molecular dynamics simulations, WD Guan and HY Suo and B Luo and X Zhang and Y Li and H Cheng, COMPOSITE STRUCTURES, 371, 119519 (2025). (DOI: 10.1016/j.compstruct.2025.119519) (abstract)
Friction-driven liquid transport through carbon nanotube/ polymer membranes, TQ Yin and GQ Wang and JF Song and F Xue and ST Fang and YL Pan and ZY Guo and QJ Ding and G Zhao, JOURNAL OF MEMBRANE SCIENCE, 734, 124504 (2025). (DOI: 10.1016/j.memsci.2025.124504) (abstract)
Atomic-scale insights into pressure-assisted sintering of core-shell structured titanium: A molecular dynamics study, S Chen and YL Jiang and XD Nong and L Yu, MATERIALS TODAY COMMUNICATIONS, 48, 113449 (2025). (DOI: 10.1016/j.mtcomm.2025.113449) (abstract)
Study on the thermal stability and performance evaluation of CO2/ HFO-1234ze(E) mixtures in transcritical power cycles: Insights from CVHD simulation and thermodynamic analysis, JL Liu and C Wu and C Liu and XX Xu, ENERGY, 334, 137738 (2025). (DOI: 10.1016/j.energy.2025.137738) (abstract)
Molecular dynamics simulation study on structure and mechanical properties of (Ti41Zr25Be28Fe6)93Cu7 bulk metallic glass, H Vafaeenezhad and M Haddad-Sabzevar and A Rezaee-Bazzaz and AR Eivani, JOURNAL OF ALLOYS AND COMPOUNDS, 1037, 182617 (2025). (DOI: 10.1016/j.jallcom.2025.182617) (abstract)
Molecular Dynamics Simulations on the Deformation Behaviors and Mechanical Properties of the γ/γ′ Superalloy with Different Phase Volume Fractions, XM Qin and WJ Yan and YL Liang and F Li, CRYSTALS, 15, 706 (2025). (DOI: 10.3390/cryst15080706) (abstract)
Elucidating the Role of Chain Stiffness in Conformational Behaviors of Conjugated Polymers in Dilute Solution via Coarse-Grained Modeling, LJ Wang and L Xu and L Chen and Z Wu and ZF Li and WJ Xia, JOURNAL OF POLYMER SCIENCE, 63, 4176-4188 (2025). (DOI: 10.1002/pol.20250525) (abstract)
Understanding the Modification Process of Montmorillonite by Cetyltrimethylammonium via Molecular Dynamics Simulation: Insights into Structure Evolution and Thermodynamic Mechanism, P Shen and SJ Wei and ZW Ke and YX Liu and YM Chen and YC Li, LANGMUIR, 41, 20591-20602 (2025). (DOI: 10.1021/acs.langmuir.5c02040) (abstract)
Performing Path Integral Molecular Dynamics Using an Artificial Intelligence-Enhanced Molecular Simulation Framework, C Fan and MD Li and SH Yuan and ZX Xie and DC Chen and YI Yang and YQ Gao, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 7279-7289 (2025). (DOI: 10.1021/acs.jctc.5c00666) (abstract)
Flame synthesis achieves compositionally tailorable high-entropy metal- containing nanomaterials, Z Liu and E Goudeli and R Guo and HT Xie and QJ Luo and LC Zhao and WJ Xu and JJ Richardson and WJ Xu and F Caruso and SJ Pan, NATURE CHEMISTRY, 17 (2025). (DOI: 10.1038/s41557-025-01894-w) (abstract)
Mechanical response of defective AlCoCrFeNi high-entropy alloys: Influence of void geometry and distribution, TN Vu and VT Pham and YJ Hsiao and TH Fang, PHYSICA B-CONDENSED MATTER, 715, 417619 (2025). (DOI: 10.1016/j.physb.2025.417619) (abstract)
Atomic-scale mechanisms of dislocation-driven ε→γtwin reversion in metastable compositionally complex alloys: insights from experiments and molecular dynamics simulations, JH Hou and PF Qu and YH Huang and DP Hua and CY Dong and Q He and WZ Bao and SH Zou and ZQ Mei and BN Qian and JW Zhang and WJ Lu, INTERNATIONAL JOURNAL OF PLASTICITY, 192, 104432 (2025). (DOI: 10.1016/j.ijplas.2025.104432) (abstract)
Molecular dynamics simulations on crack propagation in TiZrHfTa and TiZrHfNb alloys, ZM Li and CL Xu and PD Li and XB Tian and WT Jiang and QY Wang and HD Fan, ENGINEERING FRACTURE MECHANICS, 327, 111443 (2025). (DOI: 10.1016/j.engfracmech.2025.111443) (abstract)
Edge-charged functionalized graphene oxide nanoslit for water desalination and ion-sieving, Y Zhuang and ZJ Xu and XN Yang, DESALINATION, 615, 119248 (2025). (DOI: 10.1016/j.desal.2025.119248) (abstract)
Molecular dynamics simulation of the effects of nitrite/nitrate equilibrium on the structure and properties of KNO2-KNO3-K2CO3 molten salt systems, J Huang and LX Sang and QF Yang and YT Wu, JOURNAL OF ENERGY STORAGE, 132, 117898 (2025). (DOI: 10.1016/j.est.2025.117898) (abstract)
Effect of chain structure evolution on the nonlinear mechanical behavior and failure evolution of proton exchange membranes, S Yang and GQ Sun and ZX Zhang and H Tan and XX Wang and MD Chen, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 161, 150589 (2025). (DOI: 10.1016/j.ijhydene.2025.150589) (abstract)
TiAlNb alloy interatomic potentials: comparing passive and active machine learning techniques with MTP and DeePMD, A Chandran and A Santhosh and C Pistidda and P Jerabek and RC Aydin and CJ Cyron, FRONTIERS IN MATERIALS, 12, 1591955 (2025). (DOI: 10.3389/fmats.2025.1591955) (abstract)
The Influence of the Defect Rate of Graphene on Its Reinforcing Capability Within High-Entropy Alloys, XH Zhang and HY Wang and CP Zhang and C Zhang and XY Zhang, NANOMATERIALS, 15, 1177 (2025). (DOI: 10.3390/nano15151177) (abstract)
Structure and elastic properties of titanium MXenes: Evaluation of COMB3, REAXFF and MEAM force fields, LFV Thomazini and AF Fonseca, COMPUTATIONAL MATERIALS SCIENCE, 259, 114134 (2025). (DOI: 10.1016/j.commatsci.2025.114134) (abstract)
Quantitative analysis of the microstructure evolution of Al-Fe binary amorphous alloys caused by cooling rates based on atomic bond proportion, W Zhao and XP Shan and W Lv and XR Kong and JT Luo and G Li, JOURNAL OF MATERIALS SCIENCE, 60, 14160-14170 (2025). (DOI: 10.1007/s10853-025-11236-3) (abstract)
DeepEMs-25: a deep-learning potential to decipher kinetic tug-of-war dictating thermal stability in energetic materials, MY Guo and YF Yan and P Chen and WX Zhang, NPJ COMPUTATIONAL MATERIALS, 11, 246 (2025). (DOI: 10.1038/s41524-025-01739-7) (abstract)
Impact-Adaptive Solid Single-Ion-Charged Block Copolymers, CX Zhai and LL Ke, MACROMOLECULES, 58, 7655-7662 (2025). (DOI: 10.1021/acs.macromol.5c00628) (abstract)
Simulation Evidence of Nanobubble Clusters of Gas in Water: A Nanoscale Solvation Mechanism, J Li and HG Zhang and ZJ Guo and J Jiang and XR Zhang and DP Cao and XC Zeng, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 28748-28757 (2025). (DOI: 10.1021/jacs.5c04560) (abstract)
Reactive Machine Learning Force Field for Crosslinked Epoxy, JS Si and N Wu and MJ Wen and DP Chen and YL He and JW Zhang and K Duan, CHINESE JOURNAL OF POLYMER SCIENCE, 43, 1761-1773 (2025). (DOI: 10.1007/s10118-025-3389-4) (abstract)
Unraveling Exciton Trap Dynamics and Nonradiative Loss Pathways in Quantum Dots via Atomistic Simulations, BK Hou and S Gatto and SL Rudge and JE Runeson and M Thoss and E Rabani, ACS NANO, 19, 28602-28611 (2025). (DOI: 10.1021/acsnano.5c07897) (abstract)
Intermetallic phase formation in Al-Si-Zr alloys during hot isostatic pressing revealed by experiments and molecular dynamics, A Roy and R Kalsar and J Haag and VV Joshi, JOURNAL OF ALLOYS AND COMPOUNDS, 1037, 182608 (2025). (DOI: 10.1016/j.jallcom.2025.182608) (abstract)
Dislocation glide in Al0.3CoCrFeNi: Insights from molecular dynamics and statistical analysis, A Raj and J Brechtl and S Mubassira and PK Liaw and SZ Xu, MATERIALS LETTERS, 400, 139038 (2025). (DOI: 10.1016/j.matlet.2025.139038) (abstract)
Molecular simulation of size-dependent crystal stability and water solubility of carbamazepine polymorphs: Guides to tailor drug formulation, M Macht and D Zahn, JOURNAL OF PHARMACEUTICAL SCIENCES, 114, 103923 (2025). (DOI: 10.1016/j.xphs.2025.103923) (abstract)
Pressure-driven dynamic sintering mechanism and fracture failure mode in bimetallic surface coating composite interfacial nanoparticle, WS Lv and JW Lv and SH Wei and JX Liu and C Chen and Y Kang, POWDER TECHNOLOGY, 466, 121476 (2025). (DOI: 10.1016/j.powtec.2025.121476) (abstract)
Effect of Grain Boundary Characteristics on Mechanical Properties and Irradiation Response in 3C-SiC: A Molecular Dynamics Simulation Study, WY Liu and FG Deng and JJ Yu and L Chen and YY Zhou and YL Zhou and YF Ouyang, MATERIALS, 18, 3545 (2025). (DOI: 10.3390/ma18153545) (abstract)
Design kinetic parameters for improved resilience of materials under irradiation, M Nahavandian and E Aydogan and J Byggmästar and MA Tunes and O El-Atwani and E Martinez, MATERIALS & DESIGN, 257, 114419 (2025). (DOI: 10.1016/j.matdes.2025.114419) (abstract)
Structure-mediated dielectric response in boroaluminosilicate glasses: A molecular dynamics perspective, CY Chen and R Yang and MY Yang and WZ Wang and QC Jia and Q Zu and SX Huang and Y Zhang and HD Zeng, CERAMICS INTERNATIONAL, 51, 33194-33203 (2025). (DOI: 10.1016/j.ceramint.2025.05.052) (abstract)
Porosity in nuclear graphite and its impact on nuclear reactor science and criticality safety applications, K Ramic and T Greene and I Al- Qasir and A Campbell and LM Debeer-Schmitt and C Celik and M Krzystyniak and A Marsicano and K Grammer and JIM Damian and F Bostelmann and YQ Cheng and CW Chapman and G Arbanas and Z Karriem and M Baird and D Wiarda and JM Brown and ML Martins and M Senanayake and L Leal and K Guber and J McDonnell and D DiJulio and G Procop and WA Wieselquist, CARBON, 244, 120619 (2025). (DOI: 10.1016/j.carbon.2025.120619) (abstract)
Spallation strength and microstructural damage evolution in TC4 titanium alloy subjected to high-velocity impact, XM Cai and YH Yang and Y Hou and B Liu and W Zhang and ZC Mu and WB Xie and YM Jiao and YL He and PL Wang and YP Gao, JOURNAL OF ALLOYS AND COMPOUNDS, 1037, 182451 (2025). (DOI: 10.1016/j.jallcom.2025.182451) (abstract)
Coarse-graining in quantum mechanics: Distinguishable and indistinguishable particles, PG Sahrmann and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 163, 044102 (2025). (DOI: 10.1063/5.0272633) (abstract)
Liquid water under vibrational strong coupling: An extended cavity Born-Oppenheimer molecular dynamics study, J Bowles and JD Diez and D Laage and J Richardi and R Vuilleumier and R Spezia, JOURNAL OF CHEMICAL PHYSICS, 163, 044104 (2025). (DOI: 10.1063/5.0274246) (abstract)
String-like collective motion mediates the martensitic α-β transition in titanium, JR Zhang and JF Douglas and H Zhang, JOURNAL OF CHEMICAL PHYSICS, 163, 044504 (2025). (DOI: 10.1063/5.0280698) (abstract)
Stockmayer fluid simulations for viscosity and glass transition temperature of ionic liquids, JN Itliong and AL Frischknecht and MJ Stevens and I Nakamura, JOURNAL OF CHEMICAL PHYSICS, 163, 044503 (2025). (DOI: 10.1063/5.0268727) (abstract)
Basal dislocations in proton-ordered hexagonal ice, MJ Demkowicz, JOURNAL OF CHEMICAL PHYSICS, 163, 044701 (2025). (DOI: 10.1063/5.0280830) (abstract)
External field-induced caloric effects in liquid crystals from molecular simulation, P Aupic and T Potisk and D Svensek and G Skacej, JOURNAL OF CHEMICAL PHYSICS, 163, 044902 (2025). (DOI: 10.1063/5.0287354) (abstract)
Machine-learning-accelerated mechanistic exploration of interface modification in lithium metal anode, GM Lai and RQ Zhang and C Fang and JT Zhao and TW Chen and YX Zuo and B Xu and JX Zheng, NPJ COMPUTATIONAL MATERIALS, 11, 245 (2025). (DOI: 10.1038/s41524-025-01747-7) (abstract)
Reactive Molecular Dynamics Simulation on the Carbon Deposition of the Combustion of Al Particles in CO2, K Zhong and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 7189-7198 (2025). (DOI: 10.1021/acs.jpca.5c00910) (abstract)
Effect of Anion Hydrophobicity on the Oxidation of Ferrocene-Terminated Monolayers, LJV Ahrens-Iwers and GB Vonbun-Feldbauer and RH Meissner, ADVANCED THEORY AND SIMULATIONS, 8 (2025). (DOI: 10.1002/adts.202500860) (abstract)
Molecular-Scale Evaluation of Technetium Retention by Functionalized Organoclays, E Maulden and E Gager and AT Ta and RS Ulberg and M Pouvreau and JC Nino and SR Phillpot and JE Szecsody and CI Pearce and NA Wall, ACS EARTH AND SPACE CHEMISTRY, 9, 2102-2114 (2025). (DOI: 10.1021/acsearthspacechem.5c00104) (abstract)
Oligomeric Antiplasticization of Poly(methyl methacrylate) with Long- Chain Chloroparaffins, PJ Yue and JH Mangalara and M Branham-Ferrari and DS Simmons, ACS APPLIED POLYMER MATERIALS, 7, 9503-9516 (2025). (DOI: 10.1021/acsapm.4c03751) (abstract)
Enhanced vacancy-interstitial annihilation via sliding, rotation and emission of the interstitial in tungsten, Y Hu and XL Li and FQ Qian and H Tong and CJ Ding and SF Chen and YE Zhang and YC Xu and XY Li and XB Wu and C Liu, NUCLEAR MATERIALS AND ENERGY, 44, 101973 (2025). (DOI: 10.1016/j.nme.2025.101973) (abstract)
Equivalence analysis between quasi-coarse-grained and atomistic simulations, DD Jiang and JL Shao and P Wang, COMPUTER PHYSICS COMMUNICATIONS, 316, 109780 (2025). (DOI: 10.1016/j.cpc.2025.109780) (abstract)
Atomic-scale investigation on GaAs damage mechanism during cleaving, QZ Zhang and R Gao and C Jiang and ZJ Zhan and QX Zhang and H Deng and CJ Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 303, 110660 (2025). (DOI: 10.1016/j.ijmecsci.2025.110660) (abstract)
Atomistic study of capturing mechanism for defects of anti-reflective coating by polymer membranes, A Iskandarov and N Ikuma and M Hosoya and T Shimazaki and K Misumi and M Tachikawa, COMPUTATIONAL MATERIALS SCIENCE, 259, 114137 (2025). (DOI: 10.1016/j.commatsci.2025.114137) (abstract)
Interfacial effect on the formation and properties of stable glasses, WD Wang, SURFACE SCIENCE, 761, 122813 (2025). (DOI: 10.1016/j.susc.2025.122813) (abstract)
Reversible Phase Transition Enables Rapid Electrical Switching in Multilayer MoTe2 under Cyclic Strain, BL Yang and ZL Peng and C Zhang and Y Yao and SH Chen and HJ Gao, PHYSICAL REVIEW LETTERS, 135, 056101 (2025). (DOI: 10.1103/4zbf-rkbl) (abstract)
Cross-Sections for Charge Exchange and Other Collisional Processes in Electrospray Plumes, AM Tahsin and R Bendimerad and A Smith and S Thill and N Laws and EM Petro, JOURNAL OF PROPULSION AND POWER (2025). (DOI: 10.2514/1.B39897) (abstract)
Experimental and reactive molecular dynamic study on the oil- dispersible Pd nanoparticles for cracking aviation kerosene RP-3, H Sun and H Gao and YH Li and YC Du and J Wang and HZ Han and GC Yao and DS Wen, ENERGY, 334, 137675 (2025). (DOI: 10.1016/j.energy.2025.137675) (abstract)
Atomic-scale insights into friction and wear mechanisms of Cu-Al interfaces under multifactor conditions: A molecular dynamics investigation, GQ Wang and C Li and GF Lu and T Yang and J Zhao and J Li and G Zhao, MATERIALS TODAY COMMUNICATIONS, 48, 113421 (2025). (DOI: 10.1016/j.mtcomm.2025.113421) (abstract)
Structural analysis of FeTi alloys across a wide temperature range using molecular dynamics simulation, R Ridwan and R Arifin, MATERIALS LETTERS, 400, 139177 (2025). (DOI: 10.1016/j.matlet.2025.139177) (abstract)
Synergistic strengthening and anti-erosion mechanism of laser melting deposited CoCrNiTix medium-entropy alloys, YJ Cheng and H Yang and J Zhang and YX Guo and FP Wang and QB Liu, JOURNAL OF ALLOYS AND COMPOUNDS, 1037, 182445 (2025). (DOI: 10.1016/j.jallcom.2025.182445) (abstract)
Free energy of self-avoiding polymer chain confined between parallel walls, MS Gomes and EM Terentjev, JOURNAL OF CHEMICAL PHYSICS, 163, 044901 (2025). (DOI: 10.1063/5.0269740) (abstract)
Quasi-localized vibrations arise from liquid-like structures in glasses: Insights from deep neural networks, M Liu and S Koyama and N Oyama and H Mizuno, JOURNAL OF APPLIED PHYSICS, 138, 044704 (2025). (DOI: 10.1063/5.0281935) (abstract)
A tutorial for mesoscale computer simulations of lipid membranes: tether pulling, tubulation and fluctuations, M Muñoz-Basagoiti and F Frey and B Meadowcroft and M Amaral and A Prada and A Saric, SOFT MATTER, 21 (2025). (DOI: 10.1039/d5sm00148j) (abstract)
Parameter Estimation of Cancer Mathematical Model in Chemoimmunotherapy with Trust-Region Reflective, P Khalili and R Vatankhah, IRANIAN JOURNAL OF SCIENCE AND TECHNOLOGY-TRANSACTIONS OF ELECTRICAL ENGINEERING, 49, 1591-1615 (2025). (DOI: 10.1007/s40998-025-00863-w) (abstract)
Tunable Morphologies of Fe-Embedded Cr-MOF Derived Catalyst for Efficient CO2 Hydrogenation, S Dwivedi and V Pakkiam and R Lakshman and S Mahasivam and M Kowalik and AL Chaffee and ACT van Duin and A Tanksale and NV Medhekar, CHEMCATCHEM, 17, e00784 (2025). (DOI: 10.1002/cctc.202500784) (abstract)
Enhancement of fracture properties of amorphous polymers by nanoparticles: A machine-learning assisted coarse-grained model, A Hente and B Arash and M Jux and R Rolfes, MATERIALS TODAY COMMUNICATIONS, 48, 113185 (2025). (DOI: 10.1016/j.mtcomm.2025.113185) (abstract)
Atomistic Mechanisms and Temperature-Dependent Criteria of Trap Mutation in Vacancy-Helium Clusters in Tungsten, XS Kong and FF Ran and C Song, MATERIALS, 18, 3518 (2025). (DOI: 10.3390/ma18153518) (abstract)
Molecular dynamics simulations of thermal transport in metals using a two-temperature model, B Baer and DG Walker, JOURNAL OF MOLECULAR MODELING, 31, 220 (2025). (DOI: 10.1007/s00894-025-06433-5) (abstract)
Tunable n/p-type semiconductors in 1:1 alloyed graphene, silicene, and germanene monolayers: A DFT study for flexible electronics, R Flores- Cruz and M Arteaga-Varela and AD Herrrera-Carbajal and OA Domínguez- Ramírez and V Rodríguez-Lugo, PHYSICA B-CONDENSED MATTER, 715, 417637 (2025). (DOI: 10.1016/j.physb.2025.417637) (abstract)
Plasticity driven by amorphous shear band: role of heterogeneity, NN Wang and XX Hu and Z Zhao and HB Luo and L Liu and Y Ding and Z Liu and RJ Chen and I Szlufarska and AR Yan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 303, 110608 (2025). (DOI: 10.1016/j.ijmecsci.2025.110608) (abstract)
Atomistic-scale sliding friction of fault gouge: Insight from a quartz- kaolinite-quartz system, DY Han and GJ Sun and FH Nie and KH Li and WC Fan and JT Li, COMPUTERS AND GEOTECHNICS, 187, 107516 (2025). (DOI: 10.1016/j.compgeo.2025.107516) (abstract)
Controlling the growth of DNTT thin film on Au substrates by surface roughness, SAM-functionalization, and temperature, HQ Li and WT Wang and WK Li and W Zhang and YJ Cheng and SY Xiong, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 253, 127574 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127574) (abstract)
Evolution and mechanism of frictional properties of DLC coatings and iron surfaces under hydrogen-atom irradiation, H Zhang and S Xiao and Y Huang and QD Ruan and GH Chen and SH Jiang and C Yang and PK Chu, CARBON, 244, 120658 (2025). (DOI: 10.1016/j.carbon.2025.120658) (abstract)
Origin of interface stress enhancement and compressive-to-tensile stress transition in immiscible nanomultilayers, Y Hu and A Sharma and G Lorenzin and J Yeom and M Liyanage and WA Curtin and LPH Jeurgens and J Janczak-Rusch and J Michler and C Cancellieri and V Turlo, ACTA MATERIALIA, 297, 121323 (2025). (DOI: 10.1016/j.actamat.2025.121323) (abstract)
Mapping of fracture and ionic conductivity changes in ion implanted solid electrolytes: Insights from molecular dynamics, SQ Monismith and JD McBrayer and R Dingreville, JOURNAL OF POWER SOURCES, 655, 237881 (2025). (DOI: 10.1016/j.jpowsour.2025.237881) (abstract)
ReaxFF MD simulation on the deterioration of Fe2O3 passivation film in the hydrochloric acid coupled with mechanical processing, Y Chen and B Gu and B Wang, SURFACE SCIENCE, 757, 122738 (2025). (DOI: 10.1016/j.susc.2025.122738) (abstract)
Effects of strain rate and temperature on the interface deformation mechanism of Cu/Al4Cu9/Al2Cu/Al multilayer composites: A molecular dynamic study, H Zhang and AQ Wang and AQ Pan and JP Xie, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 37, 4407-4416 (2025). (DOI: 10.1016/j.jmrt.2025.07.097) (abstract)
A LEADER-WINGMAN-INSPIRED COOPERATIVE-COMPETITIVE OPTIMIZATION ALGORITHM FOR SUSTAINABLE PART COLLECTION ROUTING PROBLEM, HH Wang and BH Zhou, JOURNAL OF INDUSTRIAL AND MANAGEMENT OPTIMIZATION, 21 (2025). (DOI: 10.3934/jimo.2025113) (abstract)
Study on interfacial thermal transport between adjacent graphene edges, BC Wang and W Shao and Q Cao and XT Ma and T Zhu and Z Cui and LY Yang, JOURNAL OF MATERIALS SCIENCE, 60, 12818-12830 (2025). (DOI: 10.1007/s10853-025-11196-8) (abstract)
A multi-learning strategy golden eagle optimization algorithm for feature selection in data classification, ZD Li and L Yu and YY Huang and HY Zhao, INTERNATIONAL JOURNAL OF MACHINE LEARNING AND CYBERNETICS, 16, 8237-8267 (2025). (DOI: 10.1007/s13042-025-02721-x) (abstract)
From Molecular Dynamics to the Conductivity of Sulfuric Acid: Ultrafast Optical Kerr Effect Experiments and Ab Initio Molecular Dynamics Simulations, L Kacenauskaite and SJ Chen and MM Cohen and GA Voth and MD Fayer, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 27720-27730 (2025). (DOI: 10.1021/jacs.5c06194) (abstract)
Assessing the Dynamics of Hemithioindigo-Based Photoswitches Using Multistate Molecular Mechanics, E Harrer and C Muller and H Dube and D Zahn, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 8312-8323 (2025). (DOI: 10.1021/acs.jpca.5c04082) (abstract)
Wettability and Morphology of Nanoparticles Influencing the Wrapping Behavior of Carrying Nanobubbles, YT Feng and ZJ Guo and HH Zhang and YW Liu and XR Zhang and LM Wang, LANGMUIR, 41, 20184-20194 (2025). (DOI: 10.1021/acs.langmuir.5c02438) (abstract)
Parameter estimation of PEM fuel cell by using Enhanced Arctic Puffin Optimization algorithm, P Sharma and S Raju, IONICS, 31, 9431-9497 (2025). (DOI: 10.1007/s11581-025-06390-2) (abstract)
High-temperature radiation resistance of NiCoFe medium-entropy alloy enabled by stable nanostructures and defect evolution mechanisms, ST Nori and A Esfandiarpour and D Kalita and M Zielinski and K Mulewska and R Bjorge and PE Vullum and PA Ferreirós and W Chrominski and MY Li and YQ Chang and YW Zhang and R Diduszko and N Macha and SRK Malladi and DR Mason and R Holmestad and M Alava and L Kurpaska, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 37, 5448-5464 (2025). (DOI: 10.1016/j.jmrt.2025.07.079) (abstract)
Microstructure, mechanical property and deformation behavior of Al0.33CrFeNi medium entropy alloys, L Qiao and J Inoue and JC Zhu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 37, 5167-5176 (2025). (DOI: 10.1016/j.jmrt.2025.07.061) (abstract)
Artificial Intelligence for Materials Discovery, Development, and Optimization, B Madika and A Saha and C Kang and B Buyantogtokh and J Agar and CM Wolverton and P Voorhees and P Littlewood and S Kalinin and SB Hong, ACS NANO, 19, 27116-27158 (2025). (DOI: 10.1021/acsnano.5c04200) (abstract)
Molecular insights into water penetration behavior in ionomer films for proton exchange membrane electrolysis cells, Q Chen and LH Fan and AX Ran and K Jiao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 253, 127582 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127582) (abstract)
Effects of H2O vapor-assisted on focused ion beam milling of single- crystal diamond: Sputtering yield enhancement and damage suppression, Y Yang and QL Wang and CL Ma and BJ Gu and L Chen and L Han, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 567, 165816 (2025). (DOI: 10.1016/j.nimb.2025.165816) (abstract)
Cellulose-driven dipole-interaction enhancement engineering for improving surface crack resistance in polysilicon slurry filtration system, JF Yang and XY Hu and TS Zhang and JH Liu and HN Zhang and XY Liang and QQ Guan, JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 13, 118193 (2025). (DOI: 10.1016/j.jece.2025.118193) (abstract)
Size-dependent power laws for edge dislocations in Nickel superalloys: A molecular dynamics study, DA Mistry and AA Ramabathiran, COMPUTATIONAL MATERIALS SCIENCE, 259, 114122 (2025). (DOI: 10.1016/j.commatsci.2025.114122) (abstract)
Performance of advanced composites as some corrosion protection coatings for 3D-printed H13 steel in 1M HCl: Elaboration, experimental and theoretical studies, R Hsissou and I Aichouch and A El Magri and KP Katin and E Berdimurodov and F Jalilov and F Benhiba and D Ouzebla, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 726, 137848 (2025). (DOI: 10.1016/j.colsurfa.2025.137848) (abstract)
Black dot defects as drivers of microstructural evolution in alpha-iron under irradiation, L Guo and BB Liu and J Gao and F Gao and HQ Deng, ACTA MATERIALIA, 297, 121316 (2025). (DOI: 10.1016/j.actamat.2025.121316) (abstract)
Development of the C/F/S/O/H ReaxFF force field for the pyrolysis of PFHxS, HL Su and FC Hou and XH Wu and ZC Lin and Z Mei and CC She and LXS Du and J Sun and L Song, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1252, 115388 (2025). (DOI: 10.1016/j.comptc.2025.115388) (abstract)
Development of a deep potential model for FePt alloys: DFT-level accuracy in high-temperature mechanical simulations, KY Chen and CH Lin and HQ Li and CY Hou and YZ Wu and L Ma and JY Ye and J Rong and XH Yu and ZH Liu and J Feng, MATERIALS TODAY COMMUNICATIONS, 48, 113401 (2025). (DOI: 10.1016/j.mtcomm.2025.113401) (abstract)
Effects of electric field on interfacial heat transfer in an electrolyte copper-water system, W Situ and HA Zambrano and JH Walther, APPLIED THERMAL ENGINEERING, 279, 127477 (2025). (DOI: 10.1016/j.applthermaleng.2025.127477) (abstract)
Defect Healing Mechanism in Fe-Cr-Ni Single Crystal Alloy Under Multiaxial Cyclic Loading: A Molecular Dynamics Simulation-Based Study, A Kumar and A Kumar and S Kumar, FATIGUE & FRACTURE OF ENGINEERING MATERIALS & STRUCTURES, 48, 4375-4390 (2025). (DOI: 10.1111/ffe.70042) (abstract)
Insights into Electrolyte-Solvent Interactions and SEI Formation for Sustainable Sodium-Ion Battery Operation at Low Temperatures, S Kim and V Mirzapure and R Atwi and HVSRM Koppisetti and K Wasnik and NN Rajput and M Shelke and VG Pol, SMALL METHODS, 9 (2025). (DOI: 10.1002/smtd.202402142) (abstract)
Evaluation of polycarboxylate ether-based grinding aids on clinker grinding performance: the influence of pH, Y Kaya and V Kobya and N Samadpour and O Altun and A Ozcan and Y Kaya and A Mardani, JOURNAL OF SUSTAINABLE CEMENT-BASED MATERIALS, 14, 2460-2478 (2025). (DOI: 10.1080/21650373.2025.2536518) (abstract)
Pressure-Driven Moire
The influence of initial temperature on the interactions of water/silver nanofluid with SARS virus using molecular dynamics simulation, IS Gataa and BA Hussein and SM Sajadi and HAS Aljaafari and S Salahshour and S Baghaie, POWDER TECHNOLOGY, 466, 121429 (2025). (DOI: 10.1016/j.powtec.2025.121429) (abstract)
Molecular dynamics simulation of diffusion mechanisms of Al-Mg interface, SM Fan and MJ Peng and YH Duan and Q Yu and XL Zhou and HY Bu and J Li and Z Yang and MN Li, PHYSICA B-CONDENSED MATTER, 715, 417620 (2025). (DOI: 10.1016/j.physb.2025.417620) (abstract)
Deformation mechanisms of AlCoCrCuFeNi: A molecular dynamics and machine learning approach, HG Nguyen and SJ Young and TD Le and S Chatzinotas and TH Fang, MATERIALS TODAY NANO, 31, 100662 (2025). (DOI: 10.1016/j.mtnano.2025.100662) (abstract)
Molecular dynamics enabled data-driven modeling of constitutive behavior and failure in composite materials, EJ Li and SJ Semnani, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 446, 118230 (2025). (DOI: 10.1016/j.cma.2025.118230) (abstract)
PARPHOM: PARallel PHOnon calculator for Moiré systems, S Mandal and I Maity and HR Krishnamurthy and M Jain, COMPUTER PHYSICS COMMUNICATIONS, 316, 109760 (2025). (DOI: 10.1016/j.cpc.2025.109760) (abstract)
Dynasor 2: From simulation to experiment through correlation functions, E Berger and E Fransson and F Eriksson and E Lindgren and G Wahnström and TH Rod and P Erhart, COMPUTER PHYSICS COMMUNICATIONS, 316, 109759 (2025). (DOI: 10.1016/j.cpc.2025.109759) (abstract)
Cryo-EM and cryo-ET reveal the molecular architecture and host interactions of mycobacteriophage Douge, J Maharana and CH Wang and LA Tsai and YT Liao and CH Yang and MC Shen and LS Macale and TN Tran and J Narsico and RJ Perez and SK Tewary and JL Wu and HY Lin and SW Chang and A Franklin and PJ Moynihan and D Jacobs-Sera and KG Freeman and GF Hatfull and TL Lowary and MC Ho, CELL REPORTS, 44, 116057 (2025). (DOI: 10.1016/j.celrep.2025.116057) (abstract)
Graphene induced transition from pile-up to sink-in and its influence to contact damage on Fe(110) during nanoindentation, X He and XB Zhuo and QS Bai and JX Bai and GF Ding and L Jiang, SURFACES AND INTERFACES, 72, 107231 (2025). (DOI: 10.1016/j.surfin.2025.107231) (abstract)
Enhancement mechanism of thermophysical properties of chloride salts by Al2O3/MgO nanoparticles with varying dispersion degrees and hybrid systems, S Hao and H Ye and SQ Wang and YB Tao, JOURNAL OF ENERGY STORAGE, 132, 117866 (2025). (DOI: 10.1016/j.est.2025.117866) (abstract)
Self-reconstructing amorphous high-entropy oxides for CO2-free methanol electroreforming and hydrogen generation, X Liu and XT Zhao and ZW Lu and K Chen and JY Gao and HB Wang and JX Chen and ZH Wen, APPLIED CATALYSIS B-ENVIRONMENT AND ENERGY, 379, 125721 (2025). (DOI: 10.1016/j.apcatb.2025.125721) (abstract)
Exploring the role of surface slip and flow modulation in enhancing heat transfer in nanochannels, XJ Xu and CC Lu and SC Li and YT Pan and MQ Zhu and WB Wan and X Zhang and NJ Hao and YL Wang and JH Zhao and Z Li and HY He and N Wei, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 218, 110177 (2025). (DOI: 10.1016/j.ijthermalsci.2025.110177) (abstract)
MD simulation of micro-jetting from grooves with superimposed 3D-perturbations, DD Jiang and JL Shao, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 303, 110632 (2025). (DOI: 10.1016/j.ijmecsci.2025.110632) (abstract)
Effect of solid surface wettability on ice adhesion strength: Stretching and shearing adhesion, LH Ma and CJ Zhao and BY Ge and X Zhang and XM Wu and YH Feng and FQ Chu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 253, 127585 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127585) (abstract)
MD study of forced liquid film spreading and evaporation in a pore channel, CZ Hu and XY Duan and Y Cai and YB Li and DW Tang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 253, 127581 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127581) (abstract)
Atomic-Scale Mechanisms of Stacking Fault Tetrahedra Formation, Growth, and Transformation in Aluminum via Vacancy Aggregation, XS Kong and ZY Cao and ZY Zhang and TL Su, METALS, 15, 829 (2025). (DOI: 10.3390/met15080829) (abstract)
Chemtrain-Deploy: A Parallel and Scalable Framework for Machine Learning Potentials in Million-Atom MD Simulations, P Fuchs and WL Chen and S Thaler and J Zavadlav, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 7550-7560 (2025). (DOI: 10.1021/acs.jctc.5c00996) (abstract)
Self-Sustained Flow in Janus Nanochannels Based on Thermo-Osmosis, K Qi and ZR Li and HY Li and J Wang and YC Chen and GD Xi, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 8043-8049 (2025). (DOI: 10.1021/acs.jpcb.5c03615) (abstract)
Direct approach to high-resolution, square-lattice alternating nanodot array by breaking hexagonal symmetry of block copolymer spheres, SE Kim and GP Irianti and H Kim and V Thapar and H Kim and J Ryu and SM Hur and SY Kim, SCIENCE ADVANCES, 11, eadx1235 (2025). (DOI: 10.1126/sciadv.adx1235) (abstract)
Stretchable Dry Adhesives for Robust Epidermal Biosignal Sensing, E Noh and HK Um and HJ Park and M Kim and M Kim and S Lee and HW Lee and JR Lee and BH Lee, ADVANCED HEALTHCARE MATERIALS, 14 (2025). (DOI: 10.1002/adhm.202500878) (abstract)
Molecular Insights into the Effects of Cushion Gas on Underground Hydrogen Storage, XY Yao and AKN Nair and MFAC Ruslan and SY Sun and BC Yan, LANGMUIR, 41, 19953-19964 (2025). (DOI: 10.1021/acs.langmuir.5c01958) (abstract)
Tuning Electron Spin Coherence in Carbon Nanospheres through Defect Engineering, R Yamaletdinov and J Zhang and W Afzal and B Villis and P Topchiian and S Ruffell and OV Yazyev, ACS NANO, 19, 27611-27619 (2025). (DOI: 10.1021/acsnano.5c07050) (abstract)
Vibration-induced dynamic interfacial adjustment of PTFE friction in an aqueous environment from the nanoscale, GQ Wang and Q Cheng and TQ Yin and YY Zhang and CB Ma and G Zhao, TRIBOLOGY INTERNATIONAL, 212, 111015 (2025). (DOI: 10.1016/j.triboint.2025.111015) (abstract)
Weak decaying collective-excitation approximation for Yukawa one- component plasmas, II Fairushin and A Mokshin, PHYSICAL REVIEW E, 112, 015210 (2025). (DOI: 10.1103/wzbf-p11r) (abstract)
Topology-Controlled Microphase Separation and Interconversion of Twist and Writhe Domains in Supercoiled Annealed Polyelectrolytes, R Stan and CN Likos and D Michieletto and J Smrek, PHYSICAL REVIEW LETTERS, 135, 048101 (2025). (DOI: 10.1103/7fh5-frst) (abstract)
Dislocation Glides in Granular Media, F Nakai and T Uneyama and Y Sasaki and K Yoshii and H Katsuragi, PHYSICAL REVIEW LETTERS, 135, 048202 (2025). (DOI: 10.1103/7g7s-c157) (abstract)
Enhancing the reversibility of thermochromism of polydiacetylene-based nanostructures embedded in a natural polymer matrix, K Bienias and P Wieczorek and T Uchacz and A Fryc and A Kmita and XL Feng and PY Wu and S Zapotoczny, JOURNAL OF MATERIALS CHEMISTRY C, 13, 17300-17312 (2025). (DOI: 10.1039/d5tc01233c) (abstract)
Reactive molecular dynamics simulation of Cr2O3 nanowires-catalyzed dehydrogenation and oxidation of butane at high temperature, FC Hou and HL Su and XH Wu and SY Xin and ZC Lin and JB Chang and Z Mei and J Sun and L Song, APPLIED SURFACE SCIENCE, 711, 164109 (2025). (DOI: 10.1016/j.apsusc.2025.164109) (abstract)
Spotting structural defects in crystals from the topology of vibrational modes, LZ Huang and YJ Wang and MQ Jiang and M Baggioli, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 204, 106274 (2025). (DOI: 10.1016/j.jmps.2025.106274) (abstract)
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Mechanical behavior of twisted bilayer graphene and titanium nanocomposites, Z Fu and W Zhang and Y Zhang and H Chen and A Amer, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 303, 110616 (2025). (DOI: 10.1016/j.ijmecsci.2025.110616) (abstract)
The JARVIS infrastructure is all you need for materials design, K Choudhary, COMPUTATIONAL MATERIALS SCIENCE, 259, 114063 (2025). (DOI: 10.1016/j.commatsci.2025.114063) (abstract)
Atomic-scale modeling assessing the impact of defects on the thermal conductivity of UN, COT Galvin and A Schneider and M AbdulHameed and B Beeler and RW Grimes, PROGRESS IN NUCLEAR ENERGY, 189, 105923 (2025). (DOI: 10.1016/j.pnucene.2025.105923) (abstract)
Studying the reaction kinetics of electrolyzing lithium chloride on an antimony electrode, J Song and XY Zhang and YF Wang and SQ Guo and WT Zhou, SEPARATION AND PURIFICATION TECHNOLOGY, 377, 134436 (2025). (DOI: 10.1016/j.seppur.2025.134436) (abstract)
Machine learning potentials for hydrogen absorption in TiCr2 Laves phases, P Kumar and F Körmann and B Grabowski and Y Ikeda, ACTA MATERIALIA, 297, 121319 (2025). (DOI: 10.1016/j.actamat.2025.121319) (abstract)
The Influence of Hydrogen-Charging Current Density and Temperature on Hydrogen Permeation and Hydrogen Embrittlement Susceptibility of 4130X Steel, CJ Xu and F Wang and JQ Li, MATERIALS, 18, 3448 (2025). (DOI: 10.3390/ma18153448) (abstract)
Predicting Solid-Liquid Interfacial Free Energy with Realistic Interfacial Density Wave Amplitudes, YS Wang and Z Liang and Y Yang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 7615-7627 (2025). (DOI: 10.1021/acs.jctc.5c00656) (abstract)
Multi-fidelity neural network-based prediction of tensile strength of high-entropy alloy (FeNiCoCrCu) using molecular dynamics data, NEEK Chowdhury and A Jawad and A Rahman and MJA Khan, JOURNAL OF MOLECULAR MODELING, 31, 214 (2025). (DOI: 10.1007/s00894-025-06439-z) (abstract)
Gas-Solid Reaction Dynamics on Li6PS5Cl Surfaces: A Case Study of the Influence of CO2 and CO2/O2 Atmospheres Using AIMD and MLFF Simulations, ZC Li and XG Ren and JB Li and RJ Xiao and H Li, ACS APPLIED ENERGY MATERIALS, 8, 11011-11020 (2025). (DOI: 10.1021/acsaem.5c01188) (abstract)
Vacancy Functionalized MoS2 Nanolaminated Membranes for Efficient Sieving in Forward Osmosis, T Ying and N Onofrio and L Mei and HR Peng and Z Zhang and M Gu and C Ma and Y Chen and J Zhou and KMY Leung and C Cheng and S Li and BL Liu and CY Tang and D Voiry and ZY Zeng, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202504781) (abstract)
Water content modulation enables selective ion transport in 2D MXene membranes, YG Zhu and QS Xiong and WC Jeon and M Blum and F Camino and GC Schatz and KB Hatzell, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2501017122 (2025). (DOI: 10.1073/pnas.2501017122) (abstract)
Atomistic insight into pore-throat transport of Pickering emulsions stabilized by Janus nanoparticles, YH Chang and SB Xiao and R Ma and X Li and FH Zeng and JY He, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 726, 137832 (2025). (DOI: 10.1016/j.colsurfa.2025.137832) (abstract)
Trends in fracture behavior of pre-cracked R12 graphene, HL Jin and YG Chen and H Chen and W Wang and ZJ Zhao and XD Xu and KX Li, PHYSICA B-CONDENSED MATTER, 715, 417587 (2025). (DOI: 10.1016/j.physb.2025.417587) (abstract)
Insight into compressive deformation mechanism of Fe2.5Ni2.5CrAl multi- principal elements alloy at elevated temperature, L Qiao and JC Zhu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 943, 148787 (2025). (DOI: 10.1016/j.msea.2025.148787) (abstract)
Decoding kerogen oxidation, J Hur and L Mai and S Singh and KL Hull and MJA Qomi and YN Abousleiman, CHEMICAL ENGINEERING JOURNAL, 520, 165562 (2025). (DOI: 10.1016/j.cej.2025.165562) (abstract)
Impact of the damping function in dispersion-corrected density functional theory on the properties of liquid water, KN Lausch and R El Haouari and D Trzewik and J Behler, JOURNAL OF CHEMICAL PHYSICS, 163, 034101 (2025). (DOI: 10.1063/5.0275244) (abstract)
Effect of particle shape on stratification in drying films of binary colloidal mixtures, BH Liu and GS Grest and SF Cheng, JOURNAL OF CHEMICAL PHYSICS, 163, 034904 (2025). (DOI: 10.1063/5.0270685) (abstract)
A molecular dynamics study of single crystal and intergranular crack growth behavior in WxM1-x binary alloys (M = V, Mo, Ta, Re), SC Wagers and AJ Samin, JOURNAL OF APPLIED PHYSICS, 138, 035104 (2025). (DOI: 10.1063/5.0275361) (abstract)
Spall strength of symmetric tilt grain boundaries in 6H silicon carbide, CY Li and A Strachan, JOURNAL OF APPLIED PHYSICS, 138, 035901 (2025). (DOI: 10.1063/5.0277595) (abstract)
Advances and Challenges in Computational Simulation of Calcium Phosphate Nucleation, Q Zhang and SH Yan and J Wang and DG Xu, CRYSTAL RESEARCH AND TECHNOLOGY, 60 (2025). (DOI: 10.1002/crat.70014) (abstract)
Layers Can Be Deceiving: A Hopping Model for Small Molecule Diffusion in TATB Crystal, JA Scher and BR Foley and CB Cockreham and MR Murialdo and S Aubry and MP Kroonblawd, PROPELLANTS EXPLOSIVES PYROTECHNICS, 50, 120-134 (2025). (DOI: 10.1002/prep.70004) (abstract)
Investigating the Reaction-Mechanistic Effects of Nitrogenous Gases on the Thermal High-Temperature Decomposition of Ammonium Dinitramide-Based Liquid Propellant: Insights From Reactive Molecular Simulations, MX Yuan and WF Meng and T Zhang and ZY Guo and ZQ Sang and QQ Zheng and MY Zhao and YX Li and RK Du and YH Lan, PROPELLANTS EXPLOSIVES PYROTECHNICS, 50, 17-28 (2025). (DOI: 10.1002/prep.70017) (abstract)
Atomistic computing of the solid-fluid surface free energy and tension, A Ghoufi, NATURE REVIEWS PHYSICS, 7, 473-486 (2025). (DOI: 10.1038/s42254-025-00855-z) (abstract)
A new computational approach for evaluating bending rigidity of graphene sheets incorporating disclinations, Y Kunihiro and XW Lei and T Uneyama and T Fujii, NANOSCALE, 17 (2025). (DOI: 10.1039/d5nr01102g) (abstract)
Conformation of Ionomers in Uniaxial Elongation Deformation, N Sadeghi and F Khabaz, MACROMOLECULES, 58, 7663-7672 (2025). (DOI: 10.1021/acs.macromol.5c00924) (abstract)
A multiscale model for bubble nucleation thresholds on solid walls in the presence of nanometre-sized defects, CS Chen and YW Gao and F Wang and C Sun, JOURNAL OF FLUID MECHANICS, 1015, A47 (2025). (DOI: 10.1017/jfm.2025.10374) (abstract)
Effective Interaction Strength in Simulations of Liquid Mixtures: A Configuration-Dependent Species-Specific Measure of Interaction Enthalpies, AL Upterworth and D Sebastiani, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 7818-7825 (2025). (DOI: 10.1021/acs.jpcb.5c03339) (abstract)
Dynamical classification of metallic supercooled liquids: Critical cooling rates and entropic signatures, B Zhang and DM Zhang and DY Sun and XG Gong, JOURNAL OF CHEMICAL PHYSICS, 163, 034504 (2025). (DOI: 10.1063/5.0271636) (abstract)
Mechanical Properties of CuZr Amorphous Metallic Nanofoam at Various Temperatures Investigated by Molecular Dynamics Simulation, YH Zhang and HJ Zhou and XM Liu, MATERIALS, 18, 3423 (2025). (DOI: 10.3390/ma18143423) (abstract)
Critical parameters in controlling dislocation nucleation at twisted semicoherent interfaces, Y Zhang and XF Kong and BN Yao and ZR Liu and D Legut and RF Zhang, COMPUTATIONAL MATERIALS SCIENCE, 258, 114120 (2025). (DOI: 10.1016/j.commatsci.2025.114120) (abstract)
Machine learning assisted canonical sampling (MLACS), A Castellano and R Béjaud and P Richard and O Nadeau and C Duval and G Geneste and G Antonius and J Bouchet and A Levitt and G Stoltz and F Bottin, COMPUTER PHYSICS COMMUNICATIONS, 316, 109730 (2025). (DOI: 10.1016/j.cpc.2025.109730) (abstract)
Best of both worlds: Enforcing detailed balance in machine learning models of transition rates, AA Talapatra and A Pandey and MS Wilson and YW Li and G Pilania and BP Uberuaga and D Perez, COMPUTER PHYSICS COMMUNICATIONS, 316, 109752 (2025). (DOI: 10.1016/j.cpc.2025.109752) (abstract)
Disorder-Induced Slow Relaxation of Phonon Polarization, Y Suzuki and S Murakami, PHYSICAL REVIEW LETTERS, 135, 046301 (2025). (DOI: 10.1103/z8wj-f384) (abstract)
A tunable ion relaxation process of a thermoelectric system for adjustable memory of thermal perception, WJ Wang and ZW Chen and X Wu and XL Li and MQ Zhao and AT Ma and YP Wang, NANOSCALE, 17, 18900-18909 (2025). (DOI: 10.1039/d5nr01895a) (abstract)
Soliton-like domain wall motion in sliding ferroelectrics with ultralow damping, YB Shi and YX Gao and H Wang and BW Zhang and ZC Zhong and R He, PHYSICAL REVIEW B, 112, 035421 (2025). (DOI: 10.1103/b91v-r2rc) (abstract)
Preventing crack propagation for self-healing potential in PVA-modified CSH composites, J Jia and A Zaoui and W Sekkal, CONSTRUCTION AND BUILDING MATERIALS, 491, 142771 (2025). (DOI: 10.1016/j.conbuildmat.2025.142771) (abstract)
Unraveling the temporal evolution and kinetics characteristics of crucial products in β-HMX thermal decomposition via ReaxFF-MD simulations, ZH He and GF Ji, NEW JOURNAL OF CHEMISTRY, 49, 14351-14360 (2025). (DOI: 10.1039/d5nj02124c) (abstract)
Next-generation Mg-ion batteries design: do Cl- anions favor the Mg2+ deposition?, E Colombo and G Belletti and R Nazmutdinov and W Schmickler and P Quaino, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 295703 (2025). (DOI: 10.1088/1361-648X/adeef3) (abstract)
All-Atomic Computational Perspectives for Understanding Morphable Electric Double Layers: A Review, B Goh and J Choi, SMALL, 21 (2025). (DOI: 10.1002/smll.202503931) (abstract)
Microscale mechanical properties in sintered copper nanoparticles, XY Yan and LM Du and C Gu and TC Tian and CS Gao and GQ Zhang and JJ Fan, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 943, 148684 (2025). (DOI: 10.1016/j.msea.2025.148684) (abstract)
Atomistic simulation of nanoscale phase separation in borosilicate glass melts, H Kim and S Yoshida and K Hayashi and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 108 (2025). (DOI: 10.1111/jace.70105) (abstract)
Quantum bioelectrochemical (QBIOL) software based on point stochastic processes, S Grall and I Madrid and A Dufour and H Sands and M Kato and A Fujiwara and SH Kim and A Chovin and C Demaille and N Clément, COMMUNICATIONS CHEMISTRY, 8, 210 (2025). (DOI: 10.1038/s42004-025-01603-1) (abstract)
Multiscale, mechanistic modeling of cesium transport in silicon carbide for TRISO fuel performance prediction, PCA Simon and JH Ke and C Jiang and LK Aagesen and W Jiang and S Novascone, NPJ COMPUTATIONAL MATERIALS, 11, 238 (2025). (DOI: 10.1038/s41524-025-01734-y) (abstract)
Precise intermolecular force modulation enables ultra-selective and superfast water transport across polyamide membranes, JL He and JS Wu and XB Tian and H Zhang and YJ Liu and QY Wang, JOURNAL OF MATERIALS CHEMISTRY A, 13, 27425-27445 (2025). (DOI: 10.1039/d5ta01241d) (abstract)
Coaxial Al4C3/Al2O3@Cf composite with tunable core-shell architecture for synergistic electromagnetic absorption and thermal insulation, JJ Zhou and YK Zhang and XY Wang and YN Yang and X Wu and J Hu and L Xia, COMPOSITES PART B-ENGINEERING, 306, 112830 (2025). (DOI: 10.1016/j.compositesb.2025.112830) (abstract)
Revealing the microscopic material removal process and mechanism of electrical discharge machining of silicon carbide: A molecular dynamics study, RR Cui and XD Yang and XM Duan, PRECISION ENGINEERING-JOURNAL OF THE INTERNATIONAL SOCIETIES FOR PRECISION ENGINEERING AND NANOTECHNOLOGY, 96, 548-562 (2025). (DOI: 10.1016/j.precisioneng.2025.07.010) (abstract)
The effect of temperature on the Ni@Fe/Ni@Co Core@Shell nanoclusters and the optimization of the nanoclusters by quenching: Insights from molecular dynamics simulation, XY Dai and ZF Xi and XY Zhang and WY Hu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 199, 109881 (2025). (DOI: 10.1016/j.mssp.2025.109881) (abstract)
Metadynamics for solid-liquid coexistence system of binary alloys, T Yamamura and R Sato and Y Shibuta, ACTA MATERIALIA, 297, 121348 (2025). (DOI: 10.1016/j.actamat.2025.121348) (abstract)
Molecular Dynamics-Based Approach for Laser-Induced Cavitation Bubbles: Bridging Experimental and Hybrid Analytical-Computational Approaches, S Rezaee and E Kadivar and O el Moctar, LANGMUIR, 41, 19071-19087 (2025). (DOI: 10.1021/acs.langmuir.5c00857) (abstract)
Unraveling the Origin of the Anomalous Na+ Mobility in NASICON Solids: Insights from Molecular Dynamics Simulations, L Pradhan and PP Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 13756-13767 (2025). (DOI: 10.1021/acs.jpcc.5c02759) (abstract)
SEAMM: A Simulation Environment for Atomistic and Molecular Modeling, P Saxe and J Nash and M Mostafanejad and E Marin-Rimoldi and H Hafiz and LG Jr Hector and TD Crawford, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 6973-6993 (2025). (DOI: 10.1021/acs.jpca.5c03164) (abstract)
Molecular dynamics study of temperature-dependent Hall-Petch relation and temperature-induced softening behavior of nanocrystalline AlMg alloys, ZH Yu and HY Wang and LG Sun and ZH Li and LL Zhu, ACTA MECHANICA, 236, 5417-5433 (2025). (DOI: 10.1007/s00707-025-04442-2) (abstract)
Size-Dependent Thermal Conductivity of Thick Low-Dimensional Silicon Nanostructures, YF Huang and CF Hou and W Li and G Zhang and W Ge, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 13813-13821 (2025). (DOI: 10.1021/acs.jpcc.5c03543) (abstract)
A sodium superionic chloride electrolyte driven by paddle wheel mechanism for solid state batteries, R Li and KQ Xu and SH Wen and XH Tang and ZY Lin and X Guo and M Avdeev and ZZ Zhang and YS Hu, NATURE COMMUNICATIONS, 16, 6633 (2025). (DOI: 10.1038/s41467-025-61738-6) (abstract)
Molecular-Scale Simulation of Auxetic Behavior in Side-Chain Liquid Crystalline Polymers (SCLCPs), S Ebrahimi and O Couture and A Soldera, MACROMOLECULES, 58, 7815-7822 (2025). (DOI: 10.1021/acs.macromol.5c00874) (abstract)
Exploring the Atomistic-Scale Formation and Evolution of Rings in PAN- Based Carbon Fibers Using a Reparameterized ReaxFF Approach, K Lu and YY Ma and CX Lu and Y Yang and YW Li and XD Wen, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 13670-13683 (2025). (DOI: 10.1021/acs.jpcc.5c03892) (abstract)
Mechanistic Insights into the Hot-Spot Formation and Pyrolysis of LLM-105 with Different Void Defects: A ReaxFF Molecular Dynamics Study, MY Mei and ZJ Sun and LX Ye and WH Zhu, MOLECULES, 30, 3016 (2025). (DOI: 10.3390/molecules30143016) (abstract)
Atomistic study of radiation-induced ductile-to-brittle transition in austenitic steel, A Ustrzycka and H Mousavi and FJ Dominguez-Gutierrez and S Stupkiewicz, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 303, 110567 (2025). (DOI: 10.1016/j.ijmecsci.2025.110567) (abstract)
Extracting critical stress surfaces of pristine materials using deformation paths in MD simulations, ET Dubois and P Lafourcade and JB Maillet, COMPUTATIONAL MATERIALS SCIENCE, 258, 114073 (2025). (DOI: 10.1016/j.commatsci.2025.114073) (abstract)
Multiple edge cracks Interact in twisted trilayer graphene strips under tension, YH Liu and YM Li and B Zhang, ENGINEERING FRACTURE MECHANICS, 326, 111411 (2025). (DOI: 10.1016/j.engfracmech.2025.111411) (abstract)
Nanostructured designs for extreme strain hardening of metallic glasses, YX Cui and ZL Long and RT Wan and LD You, SOLID STATE COMMUNICATIONS, 404, 116065 (2025). (DOI: 10.1016/j.ssc.2025.116065) (abstract)
Unlocking the Interaction Mechanism of CNTs and C-S-H on Enhancing Elastic and Viscoelastic Properties of Alite Paste, X Chen and J Park and WY Ji and YJ Huang and JX Lu and ZL Hu and CS Poon, ADVANCED SCIENCE, 12 (2025). (DOI: 10.1002/advs.202505876) (abstract)
Polymers Grafted onto Capsular Nanoparticles in a Good Solvent: Conformational Properties and Distribution of Grafting Points, CW Li and H Merlitz and JU Sommer, MACROMOLECULES, 58, 8524-8535 (2025). (DOI: 10.1021/acs.macromol.5c01108) (abstract)
Accelerated Chlorination at the Air-Organic Interface Revealed by Molecular Simulations and Kinetic Modeling, L Cohen and A Dodin and KR Wilson and DT Limmer, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 7498-7505 (2025). (DOI: 10.1021/acs.jpclett.5c01169) (abstract)
Influence of Al2O3 content on molten structure and viscosity of CaO- SiO2-MgO-Al2O3-FeO slags with CaO/SiO2=1.6, JY Chen and T Rui and C Mao and H Jian and ML Hu, IRONMAKING & STEELMAKING (2025). (DOI: 10.1177/03019233251317868) (abstract)
Experimental Modeling and optimization of surface quality and energy consumption in the roller burnishing process of AISI 1045 steel using intelligent models, K Bousnina and W Tarhouni and A Hamza and N Ben Yahia, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 139, 3419-3433 (2025). (DOI: 10.1007/s00170-025-16126-1) (abstract)
Effects of copper powder size and content on tin penetration and joint porosity in soldering: a molecular dynamics and experimental study, HB Li and H Jiang and YJ Guan and J Shen, JOURNAL OF MATERIALS SCIENCE- MATERIALS IN ELECTRONICS, 36, 1250 (2025). (DOI: 10.1007/s10854-025-15322-9) (abstract)
Data-Driven Insights on the Impact of Functionalization on Metal- Organic Framework Free Energies, F Fajardo-Rojas and R Anderson and MW Li and RM Chang and DA Gómez-Gualdrón, CHEMISTRY OF MATERIALS, 37, 5502-5514 (2025). (DOI: 10.1021/acs.chemmater.5c00129) (abstract)
Revealing the interstitial-mediated sluggish diffusion mechanism in concentrated solid-solution alloys via machine learning-integrated kinetic Monte Carlo, B Xu and MX Jiang and SH Ma and J Zhang and YX Xiong and SS Huang and XP Xiang and HJ Fu and WY Lu and HQ Deng and JJ Kai and SJ Zhao, PHYSICAL REVIEW MATERIALS, 9, 073608 (2025). (DOI: 10.1103/nt5z-q7w7) (abstract)
The Microscopic Mechanism of High Temperature Resistant Core-Shell Nano-Blocking Agent: Molecular Dynamics Simulations, ZH Du and JQ Xv and JT Wang and JY Zhang and K Zhao and Q Wang and Q Zheng and JL Wang and J Li and B Liao, POLYMERS, 17, 1969 (2025). (DOI: 10.3390/polym17141969) (abstract)
A Comprehensive Investigation of the Two-Phonon Characteristics of Heat Conduction in Superlattices, P Chakraborty and M Nasiri and HR Cui and T Maranets and Y Wang, CRYSTALS, 15, 654 (2025). (DOI: 10.3390/cryst15070654) (abstract)
Thermal transport origin of adhesion regulation at liquid-Al/SiO2 friction interface, Y Dong and LJ Yan and H Cheng and R Deng and X Zhang and MP Huang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 253, 127541 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127541) (abstract)
Molecular insights into the effects of interfacial roughness and wettability on carbon dioxide nanofilm nucleation, XW Lin and XY Lin and ZJ Li and BJ Rong and XY Ding and ZF Zhou, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 167, 109389 (2025). (DOI: 10.1016/j.icheatmasstransfer.2025.109389) (abstract)
CO2-enhanced methane recovery in deep coalbeds: Displacement and diffusion/pressure-driven behaviors, YN Liu and XX Sun and YB Yao and DM Liu and YK Qiu, GAS SCIENCE AND ENGINEERING, 143, 205730 (2025). (DOI: 10.1016/j.jgsce.2025.205730) (abstract)
Comparative analyses of thermal transport in cellulose at crystalline, paracrystalline and amorphous states, YC Hou and RY Dong, CARBOHYDRATE POLYMERS, 367, 124063 (2025). (DOI: 10.1016/j.carbpol.2025.124063) (abstract)
Effect of process parameters on oxidation-enhanced removal mechanisms of GaN in photoelectrochemical mechanical polishing, YW Sun and YQ Wu and S Gao and Y Zhao and RK Kang and ZG Dong, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 302, 110583 (2025). (DOI: 10.1016/j.ijmecsci.2025.110583) (abstract)
Investigation on heat transfer performance of graphene origami/paraffin nanocomposites using molecular dynamics, HZ Song and YZ Yang and RC Yang and J Yang and YY Zhang, COMPOSITES COMMUNICATIONS, 58, 102532 (2025). (DOI: 10.1016/j.coco.2025.102532) (abstract)
Revolutionary insights into CO2 solubility in nanoporous MXenes: Atomic-Scale revelations in CO2/CH4 separation and permeance optimization, QK Yin and MH Wang and CF Xia and ZJ Wang and SY Liu and W Lyu and B Liao and Z Sun and BJ Wei and XQ Lu, MATERIALS TODAY PHYSICS, 57, 101802 (2025). (DOI: 10.1016/j.mtphys.2025.101802) (abstract)
Research on Coupling Characteristics and Decoupling Control Strategy of Electrohydraulic Servo Loading System With Positional Perturbation, BW Gao and SC Du and W Zhang and XP Tang and ZH Sun, OPTIMAL CONTROL APPLICATIONS & METHODS, 46, 2459-2473 (2025). (DOI: 10.1002/oca.70009) (abstract)
A Versatile Molecular Dynamics Force Field for Modelling Polyhydroxyalkanoate Structure and Barrier Properties, N Middleton and D Wadkin-Snaith and P Mulheran and K Johnston, MACROMOLECULAR THEORY AND SIMULATIONS, 34 (2025). (DOI: 10.1002/mats.202500048) (abstract)
Have You Tried Turning It Off and On Again? Stochastic Resetting for Enhanced Sampling, O Blumer and B Hirshberg, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 15, e70038 (2025). (DOI: 10.1002/wcms.70038) (abstract)
The Evolution of the Clusters and Precipitates in Al-Cu-Mg Alloys, XL Xu and DH Li and KM Sun and RH Kou, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 78, 191 (2025). (DOI: 10.1007/s12666-025-03660-5) (abstract)
Refining coarse-grained molecular topologies: a Bayesian optimization approach, P Ray and AP Generale and N Vankireddy and Y Asoma and M Nakauchi and H Lee and K Yoshida and Y Okuno and SR Kalidindi, NPJ COMPUTATIONAL MATERIALS, 11, 234 (2025). (DOI: 10.1038/s41524-025-01729-9) (abstract)
Binding memory of liquid molecules, SY Qin and Z Yang and HM Liu and XL Wang and B Miao and SG Hou and K Huang, NATURE COMMUNICATIONS, 16, 6555 (2025). (DOI: 10.1038/s41467-025-61630-3) (abstract)
Effect of High-Temperature CO2 on the Surface Characteristics and Wettability of Anthracite, SQ Ma and BQ Lin and JJ Zhao and Q Liu and XL Zhang and T Liu, ENERGY & FUELS, 39, 14545-14561 (2025). (DOI: 10.1021/acs.energyfuels.5c02828) (abstract)
Element-Specific Local Chemical Order of High-Entropy Nanoalloys, D Morris and BY Li and YG Yao and ZN Huang and R Shahbazian-Yassar and GF Wang and LB Hu and P Zhang, ACS NANO, 19, 26752-26760 (2025). (DOI: 10.1021/acsnano.5c06666) (abstract)
Corrosion-induced multiscale damage behavior of ultrahigh strength steel: An integrated simulation and experiment study, WZ Lu and ZXY Wang and LB Yu and SH Xing and AD Wang and Y Zhang and J Li and QH Fang, JOURNAL OF COMPUTATIONAL SCIENCE, 91, 102676 (2025). (DOI: 10.1016/j.jocs.2025.102676) (abstract)
Grain size effects on stress-assisted grain boundary migration in polycrystalline Au thin films under tension, S Stangebye and KQ Ding and YC Yang and T Zhu and O Pierron and J Kacher, ACTA MATERIALIA, 297, 121330 (2025). (DOI: 10.1016/j.actamat.2025.121330) (abstract)
Current advancement in AI-integrated drug discovery: Methods and applications, Y Mathur and A Choudhury and S Prabha and MU Saeed and N Sulaimani and T Mohammad and I Hassan, BIOTECHNOLOGY ADVANCES, 83, 108642 (2025). (DOI: 10.1016/j.biotechadv.2025.108642) (abstract)
Effect of Re, temperature and 6 phase on mechanical behaviors of W-Re alloys: A molecular dynamics study, Z Wang and RH Wu and XX Wu and H Li, PHYSICS LETTERS A, 556, 130829 (2025). (DOI: 10.1016/j.physleta.2025.130829) (abstract)
Artificial intelligence and molecular dynamics assisted analysis of wear behavior of high entropy alloys, L Qiao and J Inoue and JC Zhu, MATERIALS & DESIGN, 257, 114379 (2025). (DOI: 10.1016/j.matdes.2025.114379) (abstract)
Reactive atomistic molecular dynamics simulations of interfacial damage phenomena in graphene/epoxy nanocomposites, JH Bae and T Kil and S Moon and MW Lee and B Yang, COMPOSITES SCIENCE AND TECHNOLOGY, 270, 111289 (2025). (DOI: 10.1016/j.compscitech.2025.111289) (abstract)
Geometric properties of rough walls induced CO2 transport at grooves during CO2 enhanced oil recovery, ZJ Wang and F Feng and L Wang and S Liu and P Gao and X Gao and SY Liu and MH Wang and XQ Lu and W Lyu, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 726, 137705 (2025). (DOI: 10.1016/j.colsurfa.2025.137705) (abstract)
Understanding the Nanoindentation Edge Effect of Single-Crystal Silicon Using Molecular Dynamics Simulations, C Long and RH Li and PY Zhao and ZT Li and SH Kang and D Li and H Liu, MICROMACHINES, 16, 814 (2025). (DOI: 10.3390/mi16070814) (abstract)
DMC matters: the role of dimethyl carbonate in SEI formation on oxygen functionalized anodes, BK Das and HA Cortés and MR Bonilla and MH Yang and J Carrasco and E Akhmatskaya, JOURNAL OF MATERIALS CHEMISTRY A, 13, 27557-27576 (2025). (DOI: 10.1039/d5ta02003d) (abstract)
Mechanisms of strain rate effect on the material removal and surface formation of single-crystal silicon in robotic polishing, YK Zang and CL Liu and JY Ke and ZD She and JN Chu and JF Xiao and JG Zhang and X Chen and JF Xu, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 199, 109861 (2025). (DOI: 10.1016/j.mssp.2025.109861) (abstract)
Molecular dynamics investigation of the nanoindentation performance of PTFE reinforced with DLC coatings, Y Sun and GQ Wang and Q Cheng and JK Li and TQ Yin and BQ Wang, DIAMOND AND RELATED MATERIALS, 158, 112633 (2025). (DOI: 10.1016/j.diamond.2025.112633) (abstract)
Crystal growth and structural evolution in Lithium aluminosilicate glass-ceramics from molecular dynamics simulations, YJ Zhang and ME McKenzie and JP Yan and FM Wang and JW Liu and BY Li and FL Jiang and Q Zhang and Q Fu and L Deng and LL Hu, CERAMICS INTERNATIONAL, 51, 27688-27698 (2025). (DOI: 10.1016/j.ceramint.2025.03.442) (abstract)
Nanoconfined competitive adsorption and wettability transition, WZ Chu and KQ Zhang, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 700, 138409 (2025). (DOI: 10.1016/j.jcis.2025.138409) (abstract)
Mechanical properties of N-Graphdiyne (C18N6) under tensile stress: a molecular dynamics study, A Nikparsa and R Ansari and M Eghbalian, MOLECULAR SIMULATION, 51, 808-823 (2025). (DOI: 10.1080/08927022.2025.2527871) (abstract)
Molecular dynamics insights into the elastic and anisotropic behavior of the CoCuFeNi alloy, E Güler and S Ugur and M Güler and G Ugur, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 39 (2025). (DOI: 10.1142/S0217979225502200) (abstract)
Computational investigation of the impact of metal-organic framework topology on hydrogen storage capacity, KH Liu and HY Chen and T Islamoglu and AS Rosen and XJ Wang and OK Farha and RQ Snurr, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 10 (2025). (DOI: 10.1039/d5me00078e) (abstract)
Optimized Decision-Making Framework for Detecting Important Factors Influencing Students' Innovative Capabilities, CW Wu and L Quan and XQ Zhang and HL Chen, JOURNAL OF BIONIC ENGINEERING, 22, 2075-2114 (2025). (DOI: 10.1007/s42235-025-00703-x) (abstract)
Multiscale computational framework linking alloy composition to microstructure evolution via machine learning and nanoscale analysis, J Wang and H Kwon and SH Oh and JH Lee and DW Yun and H Lee and SM Seo and YS Yoo and HW Jeong and HS Kim and BJ Lee, NPJ COMPUTATIONAL MATERIALS, 11, 230 (2025). (DOI: 10.1038/s41524-025-01730-2) (abstract)
Development of Water Reactive Potentials for Molecular Dynamics Simulations of Sodium Phosphate Glasses, TS Mahadevan and N Marchin and S Urata and JC Du, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 13420-13432 (2025). (DOI: 10.1021/acs.jpcc.5c02119) (abstract)
Beyond Force Field Mixing Rules to Model Silica-Water Interfaces, T Jayawardena and SM Godahewa and WH Thompson and JA Greathouse, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 13394-13405 (2025). (DOI: 10.1021/acs.jpcc.5c02442) (abstract)
Temperature Extensible Deep Potential Model for Molten NaF-BeF2-ZrF4: Predicting Transport Properties and Local Structure, YY Jiang and YY Wang and XJ Li and Y Gong, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 7557-7566 (2025). (DOI: 10.1021/acs.jpcb.5c02080) (abstract)
A Systematic Approach to Crystal Structure Prediction Following Imaginary Phonon Modes Combined With Polynomial Machine Learning Potentials, T Naruse and A Seko and I Tanaka, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 94, 074601 (2025). (DOI: 10.7566/JPSJ.94.074601) (abstract)
Strong strain dependence of friction in graphene kirigami allows engineering a negative coefficient of friction, M Juel and A Malthe- Sorenssen and HA Sveinsson, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2501728122 (2025). (DOI: 10.1073/pnas.2501728122) (abstract)
Oxide layer with excellent corrosion resistance obtained on carbon steel by pressure swing oxidation, JJ Zhou and SW Tang and J Hu, APPLIED SURFACE SCIENCE, 711, 164048 (2025). (DOI: 10.1016/j.apsusc.2025.164048) (abstract)
Rapidly making biodegradable and recyclable paper plastic based on microwave radiation driven dynamic carbamate chemistry, XX Yang and L Yu and BW Zhang and YH Wang and XZ Jia and E Lizundia and C Chen and FH Dong and LH Qi and L Chen and EL Gao and X Xu and H Liu and CJ Chen, NATURE COMMUNICATIONS, 16, 6523 (2025). (DOI: 10.1038/s41467-025-61722-0) (abstract)
Atomic insights into SEI mechanical response to early-stage lithium dendrite growth: A reactive molecular dynamics study, YR Huang and CH Chen, JOURNAL OF POWER SOURCES, 654, 237730 (2025). (DOI: 10.1016/j.jpowsour.2025.237730) (abstract)
Polarization of ethanol under thermal fields, GS Zhao and YX Xiao and A Deshmukh and A Chapman and F Bresme, JOURNAL OF CHEMICAL PHYSICS, 163, 024501 (2025). (DOI: 10.1063/5.0279464) (abstract)
Queuing theory-based predictions of ion mobility shifts via vapor clustering at arbitrary field strength, T Tamadate and CJ Hogan, JOURNAL OF CHEMICAL PHYSICS, 163, 024304 (2025). (DOI: 10.1063/5.0278606) (abstract)
Nuclear quantum effects of metal surface-mediated C-H activation, RJ Bunting and S Shepherd and N Rampal and S Akhade and DM Wilkins and TA Pham, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 16051-16056 (2025). (DOI: 10.1039/d5cp01527h) (abstract)
Molecular Dynamics Insights into Ionic Liquid Transport-Emission Mechanisms in Electrospray Thrusters, JQ Hu and WG He and ZY Li and HL Zhang, LANGMUIR, 41, 18569-18582 (2025). (DOI: 10.1021/acs.langmuir.5c01490) (abstract)
Quantifying the Effect of Intermonomer Improper Angles on Electron Delocalization in Conjugated Polymers, RS Ramji and AT Kleinschmidt and S Bhamidipati and L Zhang and AX Chen and TA Pascal and DJ Lipomi, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 7642-7653 (2025). (DOI: 10.1021/acs.jpcb.5c02849) (abstract)
Rational Tailoring of NASICON-Type Electrode Materials for Enhanced Ion Transport in Sodium- and Lithium-Ion Batteries, D Seth and A Venkatesha and AJ Bhattacharyya and M Agarwal and MA Haider, ACS APPLIED ENERGY MATERIALS, 8, 10050-10061 (2025). (DOI: 10.1021/acsaem.5c00378) (abstract)
Graph neural network-based structural classification of glass-forming liquids and its interpretation via self-attention mechanism, K Yoshikawa and K Yano and S Goto and K Kim and N Matubayasi, JOURNAL OF CHEMICAL PHYSICS, 163, 024508 (2025). (DOI: 10.1063/5.0277279) (abstract)
Instabilities govern the low-frequency vibrational spectrum of amorphous solids, S Chakraborty and R Maharana and S Karmakar and K Ramola, JOURNAL OF CHEMICAL PHYSICS, 163, 024512 (2025). (DOI: 10.1063/5.0279200) (abstract)
Electric field control of monomer and dimer emissions in the EMIM-BF4 ionic liquid, T Bhakyapaibul and DA Levin and HB Chew, JOURNAL OF CHEMICAL PHYSICS, 163, 024321 (2025). (DOI: 10.1063/5.0272803) (abstract)
Graph-neural-network predictions of solid-state NMR parameters in silica from spherical tensor decomposition, C Ben Mahmoud and LAM Rosset and JR Yates and VL Deringer, JOURNAL OF CHEMICAL PHYSICS, 163, 024118 (2025). (DOI: 10.1063/5.0274240) (abstract)
Deformation twinning-induced texture evolution in Ti under shock compression: An atomistic simulation study, YT Chen and SC Hu and L Wang and L Lu and NB Zhang and Y Cai and SN Luo, JOURNAL OF APPLIED PHYSICS, 138, 025106 (2025). (DOI: 10.1063/5.0266620) (abstract)
Tuning friction behaviors of supported nanofilms via multiscale roughness of underlying substrate, CC Xu and ZJ Ye and SM Hua and P Egberts, CARBON, 243, 120607 (2025). (DOI: 10.1016/j.carbon.2025.120607) (abstract)
Effect of functional groups on the reinforcement of graphene oxide/ resin nanocomposites, FJ Wang and Y Liu and Y Zhang and JY Jiang and J Chen, JOURNAL OF MOLECULAR STRUCTURE, 1346, 143260 (2025). (DOI: 10.1016/j.molstruc.2025.143260) (abstract)
Revealing the mechanism of electrokinetic remediation for lead- contaminated clayey soil by using molecular dynamics simulations, Y Zhong and AN Zhou and JP Du and A Zaoui, JOURNAL OF HYDROLOGY, 662, 133845 (2025). (DOI: 10.1016/j.jhydrol.2025.133845) (abstract)
Mechanism of CO2 dissolution and crystallization influenced by temperature in the condensation of high-CO2 natural gas: A molecular dynamics study, ZX Wang and BB Wang and Y Wang and J Bian and YH Hua and Q Li and WH Cai, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 253, 127521 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127521) (abstract)
Growth laws and universality in two-temperature induced phase separation: Microscopic and coarse-grained approach, N Venkatareddy and PS Mondal and J Mandal and S Mishra and PK Maiti, PHYSICAL REVIEW E, 112, 015409 (2025). (DOI: 10.1103/1c8b-hmxv) (abstract)
Atomic-scale insights into spallation of monocrystalline tantalum: pulse duration and peak stress effects via molecular dynamics, J Huang and RZ Zhang and GQ Luo and Q Shen and J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 258, 114118 (2025). (DOI: 10.1016/j.commatsci.2025.114118) (abstract)
Peridynamic modelling of concrete under impact loading: A critical review of theories, models, applications, and challenges, XH Yu and HC Chang and HS Jin and S Linforth and PR Wang and AR Chen and T Ngo, INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 206, 105457 (2025). (DOI: 10.1016/j.ijimpeng.2025.105457) (abstract)
A hybrid molecular dynamics-machine learning framework for boiling point estimation in aromatic fluids, A Shateri and ZY Yang and N Sherkat and JF Xie, CASE STUDIES IN THERMAL ENGINEERING, 73, 106684 (2025). (DOI: 10.1016/j.csite.2025.106684) (abstract)
Directly measured high in-plane thermal conductivity of two-dimensional covalent organic frameworks, JH Dai and QY Fang and GA Alvarez and A Schaeffer and KA Page and J Kim and SM Kielar and J Christiansen-Salameh and E Jeong and DD Bhagwandin and J Kwon and LD Tran and MS Islam and AK Roy and NR Glavin and Y Zhong and J Lou and ZT Tian, NATURE COMMUNICATIONS, 16, 6476 (2025). (DOI: 10.1038/s41467-025-61334-8) (abstract)
Enhancing the strength and ductility of a medium entropy alloy through non-basal slip activation, Z Chen and Y Chen and DX Wei and X Liu and X Luo and HG Xiang and W Gong and S Harjo and T Kawasaki and R Hou and JP Zhang and DM Zhu and JH Tang and L Li and JH Xie and G Zheng and ZX Qi and H Sheng and G Chen, NATURE COMMUNICATIONS, 16, 6480 (2025). (DOI: 10.1038/s41467-025-61494-7) (abstract)
Efficient and Accurate Machine Learning Interatomic Potential for Graphene: Capturing Stress-Strain and Vibrational Properties, F Hawthorne and PRE Raulino and RR Pelá and CF Woellner, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 16319-16326 (2025). (DOI: 10.1021/acs.jpcc.5c03470) (abstract)
Atomistic Mechanism of Perovskite Grain Boundary Healing by Halide Doping: Machine Learning and Ab Initio Analyses, YF Wu and BP Wang and D Casanova and OV Prezhdo, CHEMISTRY OF MATERIALS, 37, 5387-5395 (2025). (DOI: 10.1021/acs.chemmater.5c01353) (abstract)
Collision of surfactant-laden droplets: insights from molecular dynamics simulation, S Arbabi and P Deuar and R Bennacer and ZZ Che and PE Theodorakis, SOFT MATTER, 21 (2025). (DOI: 10.1039/d5sm00589b) (abstract)
Effect of layer charge on the structural and dynamic properties of Cs plus in montmorillonite: A molecular dynamics study, ZC Chen and JQ Liang and LF Gao and J Zhang and YL Zhao and YQ Wang and CX Yu and YF Wu and T Wu, COMPUTATIONAL MATERIALS SCIENCE, 258, 114112 (2025). (DOI: 10.1016/j.commatsci.2025.114112) (abstract)
Bulk and surface dominated phenomena and the formation of pentagonal structures in 2-D coupled finite dust clusters, M Yadav and AS Katariya and A Sharma and A Das, PHYSICA D-NONLINEAR PHENOMENA, 481, 134821 (2025). (DOI: 10.1016/j.physd.2025.134821) (abstract)
Effects of the interacting defects composed of intrinsic stacking faults and inversion domain boundaries on the mechanical property of w-BN phase, J Li and T Fu and DQ Yin, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 37, 4016-4026 (2025). (DOI: 10.1016/j.jmrt.2025.07.094) (abstract)
Non-monotonic size-dependent exciton radiative lifetime in CsPbBr3 nanocrystals, AS Abbas and D Chabeda and D Weinberg and DT Limmer and E Rabani and AP Alivisatos, NATURE COMMUNICATIONS, 16, 6401 (2025). (DOI: 10.1038/s41467-025-60848-5) (abstract)
Effects of CaO/Al2O3, Nb2O5 and SiO2 on the viscosity and structure of
molten CaO-Al2O3-5%MgO-SiO2-Nb2O
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Machine Learning Potential-Driven Investigation of NEPE Matrix: Mechanical Properties and Failure Mechanism, ZH Zhou and MJ Wen and JH Han and XY Wang and DP Chen and QZ Chu, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 7631-7641 (2025). (DOI: 10.1021/acs.jpcb.5c01703) (abstract)
Polymer encapsulation via initiated chemical vapor deposition (iCVD) to enhance stability of Ti3C2Tx MXene-based formaldehyde sensors, SS Kumar and H Renuka and N Hattrup and GJ Wang and AA Presto and B Reeja-Jayan, SCIENCE ADVANCES, 11, eadu6682 (2025). (DOI: 10.1126/sciadv.adu6682) (abstract)
Dispersions of weakly charged thermoresponsive microgels at high densities, M Hildebrandt and DP Thuy and A Domgans and A Scotti and S Prévost and M Adhikari and J Horbach and M Karg, SOFT MATTER, 21, 6220-6233 (2025). (DOI: 10.1039/d5sm00464k) (abstract)
Interpretable machine learning prediction of mechanical properties of AlCoCrFeNi/graphene composites, BT Shen and TH Gao and QQ Wu and H Song and YC Liang and B Wang and MY Liu and XY Li, PHYSICA B-CONDENSED MATTER, 715, 417585 (2025). (DOI: 10.1016/j.physb.2025.417585) (abstract)
Comparison of collision rate coefficient model predictions for different interaction strengths and temperatures, I Neefjes and B Reischl and H Yang, JOURNAL OF AEROSOL SCIENCE, 189, 106638 (2025). (DOI: 10.1016/j.jaerosci.2025.106638) (abstract)
Temperature-Dependent Deformation Mechanisms in Ti65 Alloy: An In Situ Tensile Study, HT Li and CX Li and DM Chen and YJ Liu and ZB Zhao and BH Zhang and M Qi and JR Liu and QJ Wang, MATERIALS, 18, 3270 (2025). (DOI: 10.3390/ma18143270) (abstract)
Pressure-induced structural transformations at different length scales in soda-lime silica glasses, AF Firooz and S Ganisetti and CAN Biscio and T Du and NMA Krishnan and MM Smedskjaer, JOURNAL OF NON-CRYSTALLINE SOLIDS, 666, 123699 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123699) (abstract)
Water desalination through charged graphene nanoslits: Role of edge chirality and electrostatic effects, XJ Xu and CC Lu and Y Zhang and SC Li and Y Yu and JH Zhao and N Wei, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 725, 137653 (2025). (DOI: 10.1016/j.colsurfa.2025.137653) (abstract)
Rheological behaviors of Na-montmorillonite considering particle interactions: A molecular dynamics study, SQ Zhang and DY Tan and HH Zhu and HF Pei and B Shi, JOURNAL OF ROCK MECHANICS AND GEOTECHNICAL ENGINEERING, 17, 4657-4671 (2025). (DOI: 10.1016/j.jrmge.2024.07.003) (abstract)
A systematic study on carrier transport processes in charging olivine phosphates LiMPO4 (M = Fe and Mn) by hybrid DFT calculations, H Nakano and H Nakamura, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 15635-15644 (2025). (DOI: 10.1039/d5cp00122f) (abstract)
SERS tags based on polymer microspheres decorated by gold nanoparticles: layer-by-layer deposition vs. aggregation from quasi- stable colloidal solution, KA Maleeva and A Pavlova and GV Zmaga and AV Baranov and AP Tkach and MA Baranov and E Smirnov and KV Bogdanov, JOURNAL OF MATERIALS CHEMISTRY C, 13, 16265-16275 (2025). (DOI: 10.1039/d5tc01956g) (abstract)
A characterization model for time-dependent displacement of concrete dams, KF Yao and HZ Su and JM Torrenti and ZP Wen and M Vandamme, COMPUTER-AIDED CIVIL AND INFRASTRUCTURE ENGINEERING, 40, 3707-3725 (2025). (DOI: 10.1111/mice.70009) (abstract)
Plasma Assisted Hydrothermal Synthesis of 2D & 3D Water Intercalated V2O5 Nanosheet Clusters for High Performing Aqueous Zinc Ion Battery, S Choi and SW Kim and C Hwang and JH Park and PC Wang and EYM Ang and SY Lee and S Park and AM Abou-Elanwar and SW Yun and T Lee and H Park and T Vander Laan and NT Yong and KN Jung and S Choi and DH Seo, SMALL STRUCTURES, 6 (2025). (DOI: 10.1002/sstr.202500269) (abstract)
Increasing the Performance of Covalent Organic Frameworks in the Separation of the CO2/CH4 Mixture by Tuning the Structural Arrangement of Layers and Pore Size: An MD/GCMC Simulation Study, H Akbarzadeh and M Abbaspour and S Amiri and E Mehrjouei and C Izanloo, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 17014-17025 (2025). (DOI: 10.1021/acs.iecr.4c04786) (abstract)
Adsorption and Dynamic Characteristics of PFAS Mixtures with Kaolinite: Molecular Insights into the Impact of Chain Length and Functional Group, N Loganathan and CE Schumm and MK O'Reilly and AK Wilson, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 59, 14637-14648 (2025). (DOI: 10.1021/acs.est.5c01046) (abstract)
Nanoscale Thermal and Mechanical Responses of Lithium Fluoride in the Solid Electrolyte Interphase under Coupled Temperature and Pressure Conditions, J Liu and J Yang and L Wang and GB Liu and WL Ong and LW Fan, ACS NANO, 19, 25974-25985 (2025). (DOI: 10.1021/acsnano.5c06128) (abstract)
The Effect of a Permeable Membrane on the Crystallization of a Simple Liquid, YD Fomin and EN Tsiok and VN Ryzhov, COLLOID JOURNAL, 87, 584-592 (2025). (DOI: 10.1134/S1061933X25600538) (abstract)
On the Relation between Spontaneous Segregation of Components in Ternary Pt-Pd-Ni Nanoparticles and Stability of Core-Shell Nanostructures: Molecular Dynamics Study, VM Samsonov and IV Talyzin and AA Romanov and VV Puytov and DV Zhigunov and AV Lutsai and SA Vasiliev and NI Nepsha and NY Sdobnyakov, COLLOID JOURNAL, 87, 547-559 (2025). (DOI: 10.1134/S1061933X25600605) (abstract)
Numerical Simulation of Stationary Nucleation in a Wide Range of Supersaturations Taking into Account Thermal Effects, EE Perevoshchikov and DI Zhukhovitskii, COLLOID JOURNAL, 87, 537-546 (2025). (DOI: 10.1134/S1061933X25600496) (abstract)
Kagome electronic states in gradient-strained untwisted graphene bilayers, ZY Liu and XH Kong and ZW Wu and LW Zhou and JS Qiao and C Wang and SP Lau and W Ji, NANOSCALE HORIZONS, 10 (2025). (DOI: 10.1039/d5nh00307e) (abstract)
Dynamics of disorder in mixed ionic-electronic transport in cross- linked non-conjugated redox polymers, R Herzhoff and L Plein and A Troisi and K Meerholz and D Fazzi, MATERIALS HORIZONS, 12 (2025). (DOI: 10.1039/d5mh00610d) (abstract)
Anharmonic properties of Prussian blue analogues MIIPtIV(CN)6 (MII = Cd, Fe, Zn), G Wang and ZH Yao and K Suzuki and Y Chen and L Wang, DALTON TRANSACTIONS, 54, 11914-11924 (2025). (DOI: 10.1039/d5dt01119a) (abstract)
Stable partial dislocation complexes in GaN investigated by molecular dynamics and first-principles simulations, A Sarikov and I Kupchak, JOURNAL OF MATERIALS CHEMISTRY C, 13, 17149-17158 (2025). (DOI: 10.1039/d5tc01812a) (abstract)
Simulation of structure and dynamics of phosphate glasses with fluoride additives: A hybrid approach combining universal and specialized neural network potentials, IA Balyakin and KP Arslanov and MI Vlasov, COMPUTATIONAL MATERIALS SCIENCE, 258, 114065 (2025). (DOI: 10.1016/j.commatsci.2025.114065) (abstract)
Atomistic insights into interfacial failure prevention of clay- polyurethane composites, YS Wu and C Zhang and CX Wang and HY Fang, COMPUTERS AND GEOTECHNICS, 187, 107484 (2025). (DOI: 10.1016/j.compgeo.2025.107484) (abstract)
Strong anharmonicity dictates ultralow thermal conductivities of type-I clathrates, D Jasrasaria and TC Berkelbach, PHYSICAL REVIEW B, 112, 014308 (2025). (DOI: 10.1103/s9z1-htzl) (abstract)
Reinforcing aluminum nanocomposites with 3D carbon honeycombs: A molecular dynamics study on nanofiller morphology, B Faria, MATERIALS TODAY COMMUNICATIONS, 48, 113262 (2025). (DOI: 10.1016/j.mtcomm.2025.113262) (abstract)
Sustainably modified UF/pMDI hybrid resin: Extended shelf life, low emissions, and particleboard bonding performance, M Li and Y Wang and YB Tang and Y Qing and XG Li and L Li and YQ Wu and M Liu and YF Zuo, INDUSTRIAL CROPS AND PRODUCTS, 233, 121437 (2025). (DOI: 10.1016/j.indcrop.2025.121437) (abstract)
Phase transformation induced expansion for residual stress relief in laser additive manufacturing metal matrix diamond composites, Y Gao and W Zhang and YB Peng and QY Ma and YX Chen and JR Chen and XH Du and YJ Fang and YL Zhang and Y Liu and SF Yang, ADDITIVE MANUFACTURING, 109, 104883 (2025). (DOI: 10.1016/j.addma.2025.104883) (abstract)
Anomalous strain hardening via manipulating basal/pyramidal dislocation interactions in the Mg-Y-Ca alloy, MD Yu and YF Li and H Guo and HW Xiong and JY Wang and FL Wang and BY Liu and B Hu and T Ying and H Wang and J LLorca and XQ Zeng, ACTA MATERIALIA, 296, 121309 (2025). (DOI: 10.1016/j.actamat.2025.121309) (abstract)
Multiscale investigation of mechanical anisotropy and machining-induced damage mechanisms in single-crystal gallium Nitride: Insights from first-principles calculations and molecular dynamics simulations, XN Wen and JY Deng and ZL Bai and JC Geng and H Wei and HB Liu and F Qiu and F Hui, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 199, 109837 (2025). (DOI: 10.1016/j.mssp.2025.109837) (abstract)
Molecular dynamics-based explanation of the reinforcement geometry effects on CNT/graphene-reinforced Al0.3CoCrFeNi high-entropy alloys, S Barman and KK Gupta and S Dey, SCIENTIFIC REPORTS, 15, 24984 (2025). (DOI: 10.1038/s41598-025-06470-3) (abstract)
Nucleosome spacing can fine-tune higher-order chromatin assembly, LF Chen and MJ Maristany and SE Farr and JY Luo and BA Gibson and LK Doolittle and JR Espinosa and J Huertas and S Redding and R Collepardo- Guevara and MK Rosen, NATURE COMMUNICATIONS, 16, 6315 (2025). (DOI: 10.1038/s41467-025-61482-x) (abstract)
Borate-Water-Based 3D-Slime Interface Quasi-Solid Electrolytes for Li- ion Batteries, Y Shiratori and K Watanabe and K Saito and R Sato and Y Okuno and S Yasui, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202505649) (abstract)
A Novel Time-Division Multiplexing Architecture Revealed by Reconfigurable Synapse for Deep Neural Networks, YT Li and K Xu and YZ Ma and JZ Li and Y Luo and XR Li and PH Shen and LY Zhao and H Liu and L Ren and DH Li and LM Peng and L Ding and TL Ren and YL Wang, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202420218) (abstract)
Thermodynamic pathways of silica glass densification by molecular dynamics simulations, A Melkonyan and E Kachan and JP Colombier, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 615 (2025). (DOI: 10.1007/s00339-025-08702-9) (abstract)
Simulated Tribological Properties of Pure and Mixed-Base PAO Oils, LV Sang, LANGMUIR, 41, 19481-19492 (2025). (DOI: 10.1021/acs.langmuir.5c02218) (abstract)
Comprehensive Analysis of Silane Coatings on Carbon Steel: From Microscopy to Quantum Chemistry, KX Zhang and YJ Geng and SC Li and DS Hou and MH Wang and A Liu and Y Zhou and YC Liu and M Wang and ZL Xiao and XY Zhang, SILICON, 17, 2673-2689 (2025). (DOI: 10.1007/s12633-025-03378-5) (abstract)
Thermophoresis of Janus nanoparticles in liquids, SB Zhuo and K Qi and BL Huang and J Wang and ZG Li, PHYSICAL REVIEW E, 112, 015403 (2025). (DOI: 10.1103/cvqx-k9y9) (abstract)
Density distribution within the water contact layer determines slippage: Beyond surface wettability, SY Lv and QW Gao and Q Sun and SL Zhao, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 700, 138371 (2025). (DOI: 10.1016/j.jcis.2025.138371) (abstract)
Funnel mechanism for the filtration of gases through nanopores in layered membranes of carbon materials, S Mahnaee and MJ López and JA Alonso, SURFACES AND INTERFACES, 72, 107127 (2025). (DOI: 10.1016/j.surfin.2025.107127) (abstract)
Machine-learning potentials for structurally and chemically complex MAB phases: Strain hardening and ripplocation-mediated plasticity, N Koutná and SY Lin and L Hultman and DG Sangiovanni and PH Mayrhofer, MATERIALS & DESIGN, 256, 114307 (2025). (DOI: 10.1016/j.matdes.2025.114307) (abstract)
Influence of crystal orientation and polymorphism on the shock response of boron carbide, K Ghaffari and S Bavdekar and DE Spearot and G Subhash, ACTA MATERIALIA, 296, 121305 (2025). (DOI: 10.1016/j.actamat.2025.121305) (abstract)
RETRACTED: Linking Green Transformational Leadership to Employee Green Resilience: A Sequential Mediation Model of Environmental Commitment, Engagement, and Green HR Practices in Green Hotels (Retracted Article), T Gunay, SUSTAINABILITY, 17, 6315 (2025). (DOI: 10.3390/su17146315) (abstract)
Atomic simulation of the effect of UEVC depth on subsurface damage of single crystalγ-TiAl alloy, RC Feng and YC Chen and H Cao and HY Li and CY Han and WK Chen and T Chen, MACHINING SCIENCE AND TECHNOLOGY, 29, 906-929 (2025). (DOI: 10.1080/10910344.2025.2531989) (abstract)
Differential oligomerization regulates PHF13 chromatin affinity and function, F Rossi and AP Magalhaes and R Buschow and T Schubert and L Glaser and A Fontana and JL Mai and H Staege and A Grimme and H Will and S Schriener and D Hnisz and M Vingron and AM Chiariello and S Kinkley, NUCLEIC ACIDS RESEARCH, 53, gkaf572 (2025). (DOI: 10.1093/nar/gkaf572) (abstract)
Structural and Transport Properties of LiTFSI/G3 Electrolyte with Machine-Learned Molecular Dynamics, CY Cao and LY Bai and S Cao and Y Su and YZ Wang and ZY Fan and P Qian, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 13030-13039 (2025). (DOI: 10.1021/acs.jpcc.5c02287) (abstract)
Supramolecular nanocrystalline membranes with well-aligned subnanochannels for enhanced reverse osmosis desalination, G Lu and WT Shang and XY Ma and HY Xu and A Hubao and JW Sun and XL Li and MY Jia and S Lu and J Wu and X Chen and SS Chen and J Fan and AK An, NATURE COMMUNICATIONS, 16, 6289 (2025). (DOI: 10.1038/s41467-025-61352-6) (abstract)
Superlubric-Locked Transition of Twist Grain Boundaries in 3D Crystals, J Wang and E Tosatti, PHYSICAL REVIEW LETTERS, 135, 026202 (2025). (DOI: 10.1103/7bbs-q17w) (abstract)
Hydroxylation-driven surface reconstruction at the origin of compressive-to-tensile stress transition in MgO nanoparticles, Y Hu and V Turlo, SCRIPTA MATERIALIA, 268, 116841 (2025). (DOI: 10.1016/j.scriptamat.2025.116841) (abstract)
Tailoring alkyl chain configuration in triazine-based organic friction modifiers for enhanced tribological performance, JC Zhang and HF Shi and X Song and YM Zhao and BG Feng and WJ Hu and J Xu and JS Li, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 725, 137648 (2025). (DOI: 10.1016/j.colsurfa.2025.137648) (abstract)
Tailoring silicone rubber properties through silica nanoparticle reinforcement: A molecular dynamics Perspective, YX Liu and KW Huang and K Yang and QZ Han and SL Zhong and ZM Dang, COMPUTATIONAL MATERIALS SCIENCE, 258, 114097 (2025). (DOI: 10.1016/j.commatsci.2025.114097) (abstract)
Gradient distribution of trap states in polymer dielectrics induced by electric field for enhanced insulation properties, B Xia and MX Zhu and ZH Xing and R Liu and JR Ren and XK Xu, CHEMICAL ENGINEERING JOURNAL, 519, 165668 (2025). (DOI: 10.1016/j.cej.2025.165668) (abstract)
Phonon state modulated by interfacial binding at carbon/copper interface, B Zhong and JM Ni and Q Zhang and HY Huang and YF Liu and J Song and Y Liu and TX Fan, ACTA MATERIALIA, 296, 121211 (2025). (DOI: 10.1016/j.actamat.2025.121211) (abstract)
Mechanical response and frictional characteristics of CuCrCoFeNi coating on a Cu crystalline substrate: An atomic-scale study, TN Trinh and AS Tran and AT Nguyen and VT Chu and V Nguyen, PHYSICA B-CONDENSED MATTER, 715, 417586 (2025). (DOI: 10.1016/j.physb.2025.417586) (abstract)
Desorption of water from aqueous solution confined in C-S-H gel pore: A molecular dynamics study, U Hayat and E Duque-Redondo and MF Kai and H Manzano and MR Ahmad and Y Dong and JG Dai, CONSTRUCTION AND BUILDING MATERIALS, 490, 142602 (2025). (DOI: 10.1016/j.conbuildmat.2025.142602) (abstract)
Special whole-process mobility responses of edge dislocation in CoCrNi with short-range ordering, SL Han and YX Zhu and L Zhao and S Liang and MS Huang and ZH Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 37, 3408-3423 (2025). (DOI: 10.1016/j.jmrt.2025.06.191) (abstract)
Density functional theory investigation on triboelectric nanogenerator: A comprehensive review, HU Rehman and N Wang and M Shoaib and EQ Sun and QL Zhu and ZQ Zhao and M Farhan and A Afzal, SENSORS AND ACTUATORS A-PHYSICAL, 393, 116866 (2025). (DOI: 10.1016/j.sna.2025.116866) (abstract)
A novel molecular dynamics approach to simulate micromechanical behavior in characteristic crystallographic planes of transparent alumina ceramics, JJ Chen and MQ Guo and SY Zhang and XY Wang and XM Zhu and ZH Song and ZQ Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 37, 3378-3387 (2025). (DOI: 10.1016/j.jmrt.2025.07.029) (abstract)
Pressure-induced reactions in minerals: a condensed matter physics perspective, JS Tse and HY Kuang and YS Yao, JOURNAL OF PHYSICS- CONDENSED MATTER, 37, 273003 (2025). (DOI: 10.1088/1361-648X/ade83d) (abstract)
Resolving atomic-scale stick-slip and sub-moiré frictional modulation in twisted bilayers with variable tip sizes, S Das and N Mohapatra and H Kumar, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 275001 (2025). (DOI: 10.1088/1361-648X/ade756) (abstract)
Detecting ion pairing in sodium fluoride solutions with dielectric spectroscopy, M Woodcox and SR Evans and AM Hagerstrom and RA Bone and NR Jungwirth and S Mattes and A Mahata and ND Orloff and C Muzny and JC Booth and KA Schwarz and AC Stelson, JOURNAL OF CHEMICAL PHYSICS, 163, 014303 (2025). (DOI: 10.1063/5.0272934) (abstract)
Structural prediction and surface-induced short-range order in HfNbTaZr high-entropy alloy nanoparticles, K Queirolo and A Varas and M Ramírez and J Rojas-Nunez and J Rogan and F Valencia, JOURNAL OF CHEMICAL PHYSICS, 163, 014305 (2025). (DOI: 10.1063/5.0261973) (abstract)
Predicting heteropolymer phase separation using two-chain contact maps, J Jin and W Oliver and MA Webb and WM Jacobs, JOURNAL OF CHEMICAL PHYSICS, 163, 014102 (2025). (DOI: 10.1063/5.0269504) (abstract)
Magnetic interactions between nanoscale domains in liquids, M Dinpajooh and G Ricchiuti and AJ Ritchhart and TE Li and E Nakouzi and ST Mergelsberg and V Prabhakaran and J Chun and ML Sushko, JOURNAL OF CHEMICAL PHYSICS, 163, 014502 (2025). (DOI: 10.1063/5.0260005) (abstract)
Shock wave energy absorption via structural phase transition and bond breakage in metal-organic frameworks, K Banlusan, JOURNAL OF CHEMICAL PHYSICS, 163, 014703 (2025). (DOI: 10.1063/5.0265286) (abstract)
Information-entropy-driven generation of material-agnostic datasets for machine-learning interatomic potentials, APA Subramanyam and D Perez, NPJ COMPUTATIONAL MATERIALS, 11, 218 (2025). (DOI: 10.1038/s41524-025-01602-9) (abstract)
Molecular Insight into Water/Methane Occurrence Characteristics within Nanoporous Composite Media in Deep Shale Formations, XF Yang and JW Liu and LY Cao and S Huang and CY Ren and Q Yang and QJ Chen and ZS Qu and L Huang, ENERGY & FUELS, 39, 13404-13414 (2025). (DOI: 10.1021/acs.energyfuels.5c01465) (abstract)
Bioinspired, All-In-One, and Robust Dynamic Passive Cooler Enabled by Solvent-Induced Self-Assembly for Temperature-Adaptive Thermal Regulation, XX Lin and H Wang and YQ Wu and SM He, ACS NANO, 19, 25986-25998 (2025). (DOI: 10.1021/acsnano.5c06162) (abstract)
Investigation of the Sluggish Diffusion and Dielectric Properties of Single-Phase High-Entropy (Sr0.2Ca0.2Ba0.2Bi0.2Na 0.2)MoO4 Ceramics, ZX Li and HC Yang and EZ Li, ACS APPLIED MATERIALS & INTERFACES, 17, 40650-40661 (2025). (DOI: 10.1021/acsami.5c05454) (abstract)
Ion Speciation and Mobility in Solid Polymer Electrolytes: Insights from Molecular Dynamics Simulations, J Park and WJ Kim and WA Goddard and EK Lee and H Kim, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 7242-7248 (2025). (DOI: 10.1021/acs.jpclett.5c01336) (abstract)
Influence of Surface Orientation and Roughness of Stacked Graphene on Thermal Conductivity of Poly(dimethylsiloxane)-Based Composite: A Molecular Dynamics Simulation, ZM Hu and Y Zhang and JH Zhang and YL Lu and JC Li and XY Zhao and L Liu and LQ Zhang and YY Gao, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 13131-13141 (2025). (DOI: 10.1021/acs.jpcc.5c03756) (abstract)
Atomic Structure of Na4P2S7 Glass Solid Electrolyte: Fine-Tuning Machine Learning Potentials for Enhanced Accuracy, M Bertani and A Pedone, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 12697-12709 (2025). (DOI: 10.1021/acs.jpcc.5c01857) (abstract)
Structure-Property Relationship for the Electrostrictive Properties of Ionic Liquids, FJC Esteva and Y Zhang and ASA Roman and EJ Maginn and YJ Colón, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 7293-7300 (2025). (DOI: 10.1021/acs.jpcb.5c02362) (abstract)
Low-density amorphous ice contains crystalline ice grains, MB Davies and A Rosu-Finsen and CG Salzmann and A Michaelides, PHYSICAL REVIEW B, 112, 024203 (2025). (DOI: 10.1103/PhysRevB.112.024203) (abstract)
Strain-bearing capacity and strain hardening awakened by inter-zone constraint in twin-structured Al0.1CoCrFeNi alloy, JH Li and XK Ma and J Zhou and CL Xu and PD Li and XB Tian and QY Wang and HD Fan, INTERNATIONAL JOURNAL OF PLASTICITY, 192, 104410 (2025). (DOI: 10.1016/j.ijplas.2025.104410) (abstract)
Low-energy phonons in single crystal ZrW2O8, RA Ewings and AI Duff and K Refson and TG Perring and J Ollivier, PHYSICAL REVIEW B, 112, 014305 (2025). (DOI: 10.1103/t84f-kg8t) (abstract)
Steady-state elastic plastic shock waves in a low-symmetry molecular crystal, JJ Wilkening and SF Son and A Strachan, PHYSICAL REVIEW B, 112, 035406 (2025). (DOI: 10.1103/qn7p-g57s) (abstract)
Computing ternary liquid phase diagrams: Fe-Cu-Ni, DR Trinkle, PHYSICAL REVIEW MATERIALS, 9, 073801 (2025). (DOI: 10.1103/c1zj- cg88) (abstract)
Slip-dominated structural transitions, K Ghosh and OU Salman and S Queyreau and L Truskinovsky, PHYSICAL REVIEW MATERIALS, 9, 073604 (2025). (DOI: 10.1103/x5fv-67xn) (abstract)
Efficient perovskite/silicon tandem with asymmetric self-assembly molecule, LB Jia and SM Xia and J Li and Y Qin and BB Pei and L Ding and J Yin and T Du and Z Fang and Y Yin and J Liu and Y Yang and F Zhang and XY Wu and QY Li and SS Zhao and H Zhang and QB Li and Q Jia and C Liu and XB Gu and B Liu and X Dong and J Liu and T Liu and YJ Gao and M Yang and S Yin and XN Ru and H Chen and B Yang and ZL Zheng and WC Zhou and MF Dou and SM Wang and S Gao and L Chen and MH Qu and JX Lu and L Fang and YC Wang and H Deng and J Yu and XH Zhang and MH Li and XT Lang and CX Xiao and Q Hu and CW Xue and LY Ning and YC He and ZG Li and XX Xu and B He, NATURE, 644, 912-+ (2025). (DOI: 10.1038/s41586-025-09333-z) (abstract)
Battery state of charge estimation for electric vehicle based on hybrid barnacles mating optimizer-feed forward neural network, Z Mustaffa and MH Sulaiman, JOURNAL OF THE CHINESE INSTITUTE OF ENGINEERS, 48, 1196-1216 (2025). (DOI: 10.1080/02533839.2025.2517349) (abstract)
Molecular dynamics simulation of rapid solidification behaviors in Ti- Zr-Nb-Ta-Hf refractory high entropy alloy, TF Cheng and J Huang and WG Fang and DF Nie and SL Xiang and JD Li and LQ He, MATERIALS LETTERS, 399, 139053 (2025). (DOI: 10.1016/j.matlet.2025.139053) (abstract)
Geometric formulation of residual stress propagation in diamond lattice substrate, B Goh and J Choi, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 302, 110566 (2025). (DOI: 10.1016/j.ijmecsci.2025.110566) (abstract)
Molecular dynamics simulation of the fatigue properties of polycrystalline nickel-based superalloys at the nanoscale, P Zhang and RR Liu and LL Ning and XJ Yue, JOURNAL OF THE BRAZILIAN SOCIETY OF MECHANICAL SCIENCES AND ENGINEERING, 47, 441 (2025). (DOI: 10.1007/s40430-025-05744-1) (abstract)
Enhancing transferability of machine learning-based polarizability models in condensed-phase systems via atomic polarizability constraint, MD Fang and YQ Zhang and ZY Fan and DQ Tan and XY Cao and CL Wei and N Xu and Y He, NPJ COMPUTATIONAL MATERIALS, 11, 215 (2025). (DOI: 10.1038/s41524-025-01705-3) (abstract)
An Improved Fata Morgana Algorithm for Global Optimization, P Wei and CC Jia and ZR Shi and MS Fu and XC Zhou and L Ling, ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING, 50, 19993-20013 (2025). (DOI: 10.1007/s13369-025-10393-6) (abstract)
Structure, energetics, and dynamics of penta-graphene nanoscrolls, MB Teixeira and D Azevedo and LD Machado, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 173, 116321 (2025). (DOI: 10.1016/j.physe.2025.116321) (abstract)
Investigation on the interaction and redox kinetics of the ethyl butyrate-copper oxide system based on ReaxFF research, JF Li and M Ma and XH Zhang and AM Zhang and S Qing and H Wang, CHEMICAL PHYSICS, 598, 112839 (2025). (DOI: 10.1016/j.chemphys.2025.112839) (abstract)
Effects of dislocation network on radiation damage in iron investigated by molecular dynamics method, WH Li and W Setyawan and F Gao and XL Wang and N Gao, SCRIPTA MATERIALIA, 268, 116863 (2025). (DOI: 10.1016/j.scriptamat.2025.116863) (abstract)
Water vapor sorption of cement pastes altered by temperature and carbonation, Z Wang and KF Li, CEMENT AND CONCRETE RESEARCH, 197, 107972 (2025). (DOI: 10.1016/j.cemconres.2025.107972) (abstract)
Unveiling wear property and multiscale tribological mechanism of laser cladding-nitriding synergistically enhanced high-entropy alloy coatings, Y Zhang and WF Yang and J Peng and AD Wang and WJ Fan and J Li, APPLIED SURFACE SCIENCE, 710, 163878 (2025). (DOI: 10.1016/j.apsusc.2025.163878) (abstract)
Investigating hydrogen bonding in poly(vinyl butyral) copolymers near glass-transition temperature under uniaxial stress: a coarse-grained molecular dynamics study, YH Zhang and TY Xu and F Peng and RK Cao and ZW Liu and H Sun and KP Cui and LB Li, SOFT MATTER, 21, 5980-5989 (2025). (DOI: 10.1039/d5sm00431d) (abstract)
Thermal Gradient Effects on Local Hotspot Ignition in 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane (HMX), BW Hamilton and TC Germann, PROPELLANTS EXPLOSIVES PYROTECHNICS, 50, 54-60 (2025). (DOI: 10.1002/prep.70011) (abstract)
Self-adaptive electrolytes for fast-charging batteries, CX Zhao and Z Li and B Chen and F Chen and CS Wang, NATURE ENERGY, 10, 904-913 (2025). (DOI: 10.1038/s41560-025-01801-0) (abstract)
Mecha: Multiview Enhanced Characteristics via Series Shuffling for Time Series Classification and Its Application to Turntable Circuit, CC He and X Huo and BH Mi and SL Chen, IEEE TRANSACTIONS ON CIRCUITS AND SYSTEMS I-REGULAR PAPERS, 72, 7874-7887 (2025). (DOI: 10.1109/TCSI.2025.3582251) (abstract)
Self-assembly and thermal conductivity of amphiphilic Janus nanoparticles under nanoslit confinement, AH Azhar and Y Kobayashi and T Ikeda and M Yamakawa, RSC ADVANCES, 15, 23588-23595 (2025). (DOI: 10.1039/d5ra03226a) (abstract)
Molecular Dynamics Study on the Decomposition of IHEM-1 under Impact Loading: Comparison with Traditional Energetic Materials, S Wu and XF Liang and JQ Wang and SY Feng and ZJ Lu and LC Bai, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 6451-6458 (2025). (DOI: 10.1021/acs.jpca.5c02241) (abstract)
The atomic-mass convergence mechanism in interfacial thermal transport of metal-semiconductor heterojunctions, ZY Wang and DH Li and JY Wang and LQ Chen and J Zhu and DW Tang, SURFACES AND INTERFACES, 72, 107085 (2025). (DOI: 10.1016/j.surfin.2025.107085) (abstract)
Effects of ionomer chemistry on nanostructure and reactant transport properties in high oxygen permeability ionomers: Molecular dynamics simulation study, J Lim and D Kim and SD Yim and YJ Sohn and SG Lee, JOURNAL OF POWER SOURCES, 654, 237810 (2025). (DOI: 10.1016/j.jpowsour.2025.237810) (abstract)
Optimizing the dual-phase heterostructured Ag-Cu-Ga alloys through In content adjustment and heat treatment processes to achieve an outstanding strength-ductility synergy, HP Yang and YD Sui and JH Yang and ZL Tan and XY Wang and YH Jiang, JOURNAL OF ALLOYS AND COMPOUNDS, 1036, 181998 (2025). (DOI: 10.1016/j.jallcom.2025.181998) (abstract)
A comprehensive Ai-driven framework for predictive design of grained materials: Case study on nanoglass, A Edalatmanesh and M Mahnama, ACTA MATERIALIA, 296, 121292 (2025). (DOI: 10.1016/j.actamat.2025.121292) (abstract)
Segregation, ordering, and precipitation in WTaV-based concentrated refractory alloys, J Byggmästar and D Sobieraj and JS Wróbel and DK Schreiber and O El-Atwani and E Martinez and D Nguyen-Manh, ACTA MATERIALIA, 296, 121276 (2025). (DOI: 10.1016/j.actamat.2025.121276) (abstract)
Interstitials as a key ingredient for P segregation to grain boundaries in polycrystalline α-Fe, A Reiners-Sakic and A Reichmann and C Dösinger and L Romaner and D Holec, SCRIPTA MATERIALIA, 268, 116864 (2025). (DOI: 10.1016/j.scriptamat.2025.116864) (abstract)
A 3.8 V Quaternary Ammonium-Based Dual-Ion Battery Enabled by a Conjugated Ladder Polymer, J Zhang and Q Lang and E Dmitrieva and F Chen and JY Yu and YX Yang and L Chen and G Wang, ANGEWANDTE CHEMIE- INTERNATIONAL EDITION, 64 (2025). (DOI: 10.1002/anie.202511864) (abstract)
Multi-scale study on structural evolution behavior of cementite during cold drawing of pearlite steel wire, HC Zhang and YL Chen and YH Sun, JOURNAL OF MATERIALS SCIENCE, 60, 12043-12055 (2025). (DOI: 10.1007/s10853-025-11123-x) (abstract)
Investigating the Effect of Nanoparticle Volume Fraction on the Atomic and Thermal Behavior of Argon/Copper Nanofluid in a Platinum Nanochannel Using Molecular Dynamics Simulation, Z Abdellahi and S Yaghoubi, ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING (2025). (DOI: 10.1007/s13369-025-10234-6) (abstract)
Self-Assembly and Tribological Behavior of Polymer-Grafted Nanoparticles Confined between Polymer-Brushed Walls, T Morioka and Y Kobayashi and T Ikeda and M Yamakawa, LANGMUIR, 41, 18092-18101 (2025). (DOI: 10.1021/acs.langmuir.5c01995) (abstract)
Understanding Viral-Glycocalyx Interactions Using Brush-Linked to Cross-Linked Models, M Ziarnik and DC Hou and XF Zhang and A Jagota, LANGMUIR, 41, 17716-17724 (2025). (DOI: 10.1021/acs.langmuir.5c01395) (abstract)
A Fast and Accurate Method for Contact Angle Calculation via Molecular Dynamic Simulations, YM Liu and QC Fan and YY Zheng and T Tan and Q Wang, LANGMUIR, 41, 17520-17532 (2025). (DOI: 10.1021/acs.langmuir.5c00924) (abstract)
How Functional Groups Influence Asphaltene Aggregation: Molecular Simulations and Small-Angle Neutron Scattering, JG Coldstream and CJ Hutchinson and PJ Dowding and TP Robinson and SP Marsden and D Harbottle and PJ Camp, ENERGY & FUELS, 39, 13367-13377 (2025). (DOI: 10.1021/acs.energyfuels.5c02091) (abstract)
Carbon Nanotube Necking Topological Defect Engineering Offers Electrical Property Modulation and Control with Implications in Nonlinear Nanoelectronic Devices, T Qiu and L Ma and LN Sun, ACS APPLIED NANO MATERIALS, 8, 14132-14140 (2025). (DOI: 10.1021/acsanm.5c02062) (abstract)
Heat transport properties of PbTe1-xSex alloys using equivariant graph neural network interatomic potential, K Conley and C Gerber and A Novick and T Berriodi and ES Toberer and AJ Karttunen, MATERIALS HORIZONS, 12, 8084-8094 (2025). (DOI: 10.1039/d5mh00934k) (abstract)
Neon isotope separation in porous γ-Al2O3 at cryogenic temperatures: molecular dynamics insights into pore size and temperature effects, ZH Liu and JY Chen and BL Zhou, JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY, 334, 5069-5077 (2025). (DOI: 10.1007/s10967-025-10222-y) (abstract)
Cooperative cracks in layered crystals, SZ Feng and XD Zheng and PJ Shi and TH Ly and J Zhao and ZP Xu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 203, 106242 (2025). (DOI: 10.1016/j.jmps.2025.106242) (abstract)
Enhancing the mechanical properties of Cu crystal substrate by CoCrCuFeNi HEA coating: A molecular dynamics study, AT Nguyen and AS Tran and TN Trinh and VT Chu and V Nguyen, MATERIALS TODAY COMMUNICATIONS, 47, 113241 (2025). (DOI: 10.1016/j.mtcomm.2025.113241) (abstract)
Transformation from Weaire-Phelan packing to thermally stable Euler crystals in polycrystalline face-centered cubic metals, D Yang and XM Su and HT Xue and XY Li and ZH Jin, ACTA MATERIALIA, 296, 121289 (2025). (DOI: 10.1016/j.actamat.2025.121289) (abstract)
(a) screw dislocation triggered 1011 twinning in magnesium, XY Li and YF Guo and XZ Tang and J Wang, SCRIPTA MATERIALIA, 268, 116853 (2025). (DOI: 10.1016/j.scriptamat.2025.116853) (abstract)
Breaking the conductivity-selectivity trade-off in direct methanol fuel cells using oxygen plasma-treated monolayer graphene, ZX Ying and YD Wang and KJ Feng and MJ Liu and L Shi, JOURNAL OF POWER SOURCES, 654, 237800 (2025). (DOI: 10.1016/j.jpowsour.2025.237800) (abstract)
Atomic-Scale mechanisms of Lithium-Induced grain boundary embrittlement in aluminum alloys: A First-Principles study, GZ Feng and XS Kong and CS Zhang and GQ Zhao and L Chen, COMPUTATIONAL MATERIALS SCIENCE, 258, 114083 (2025). (DOI: 10.1016/j.commatsci.2025.114083) (abstract)
Role of interfacial humidity in regulating the UHPC-NC interface strength: Insights from experimental observations and MD simulations, SY Liu and MF Kai and YK Yao and JH Liu and LL Hu and A Hubao, CONSTRUCTION AND BUILDING MATERIALS, 490, 142528 (2025). (DOI: 10.1016/j.conbuildmat.2025.142528) (abstract)
Application and acceleration of machine learning potential construction using farthest point sampling: A case study of carbon nanotubes, CH Zhang and J Liang and Y Li and RM Chen and YH Miao and ZY Wang and L Zhang and HY Li and HS Xin, DIAMOND AND RELATED MATERIALS, 158, 112563 (2025). (DOI: 10.1016/j.diamond.2025.112563) (abstract)
Combination model prediction of photovoltaic power generation based on an improved bidirectional gated recurrent unit, ZM Chen and YX Pu, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 39, 4191-4203 (2025). (DOI: 10.1007/s12206-025-0640-4) (abstract)
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Atomic origin and dynamics of structural relaxation in borosilicate glass below glass transition temperature, Z Liu and KQ Gong and ZF Song and C Zhou, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 108 (2025). (DOI: 10.1111/jace.70076) (abstract)
Physisorption and Ortho-Para Conversion of H2 on Maghemite γ-Fe2O3 (001) Surface: A Computational Study, GU Kuda-Singappulige and SO Akande and CJ Jameson and S Murad, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 12679-12696 (2025). (DOI: 10.1021/acs.jpcc.5c01684) (abstract)
Chemical Reactions in Molten Lithium Carbonates and Hydroxides with Deep Potential Molecular Dynamics, D Kussainova and AZ Panagiotopoulos, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 7282-7292 (2025). (DOI: 10.1021/acs.jpcb.5c02163) (abstract)
Accelerating Data Set Population for Training Machine Learning Potentials with Automated System Generation and Strategic Sampling, A Pacini and M Ferrario and MC Righi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 7102-7110 (2025). (DOI: 10.1021/acs.jctc.5c00616) (abstract)
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Discovery of liquid crystalline polymers with high thermal conductivity using machine learning, H Maeda and S Wu and R Marui and E Yoshida and K Hatakeyama-Sato and Y Nabae and S Nakagawa and M Ryu and R Ishige and Y Noguchi and Y Hayashi and M Ishii and I Kuwajima and F Jiang and XT Vu and S Ingebrandt and M Tokita and J Morikawa and R Yoshida and T Hayakawa, NPJ COMPUTATIONAL MATERIALS, 11, 205 (2025). (DOI: 10.1038/s41524-025-01671-w) (abstract)
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The desorption processes of organic working fluids in metal organic frameworks and covalent organic frameworks: A molecular dynamics study, QB Li and K Wu, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 167, 109294 (2025). (DOI: 10.1016/j.icheatmasstransfer.2025.109294) (abstract)
Chemical removal and physical damage in the dry etching process of diamond: A case study of Ar and F etching through reactive molecular dynamics simulations, JX Xu and K Lu and PF Shi and YX Su and M Kubo and C Xiao and SE Franklin and Y Wang, COMPUTATIONAL MATERIALS SCIENCE, 258, 114084 (2025). (DOI: 10.1016/j.commatsci.2025.114084) (abstract)
Molecular insights into the lithium extraction process with ionic liquids and tributyl phosphate as co-extractants in different solvent environments, SY Jiang and K Liu and YY Yi and TM Fang and JH Zhang and KL Diao and ZZ Ding and XM Liu, CHEMICAL ENGINEERING JOURNAL, 519, 165445 (2025). (DOI: 10.1016/j.cej.2025.165445) (abstract)
Influence of Zn2+ impurities on structure and thermophysical properties of MgCl2-NaCl-KCl molten salt: MD simulation and experimental research, FC Huang and XQ Liu and SL Liu and WL Wang and J Ding and JF Lu, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 292, 113820 (2025). (DOI: 10.1016/j.solmat.2025.113820) (abstract)
Reversal of stress gradient in gradient nanograined copper during the uniaxial tensile deformation, X Zhang and YP Liu and MF Zhang and SI Kundalwal and F Yang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 942, 148732 (2025). (DOI: 10.1016/j.msea.2025.148732) (abstract)
Kirigami structure enhancing the crack-bridging effects of graphene oxide on the calcium silicate hydrate, ZJN Cheng and SJ Lu and WQ Chen and SY Wang and Y Gao, MATERIALS & DESIGN, 256, 114334 (2025). (DOI: 10.1016/j.matdes.2025.114334) (abstract)
Machine Learning Potential for Electrochemical Interfaces with Hybrid Representation of Dielectric Response, JX Zhu and J Cheng, PHYSICAL REVIEW LETTERS, 135, 018003 (2025). (DOI: 10.1103/48ct-3jxm) (abstract)
El Agente: An autonomous agent for quantum chemistry, YH Zou and AH Cheng and A Aldossary and JR Bai and SX Leong and JA Campos-Gonzalez- Angulo and C Choi and CT Ser and G Tom and AD Wang and ZJ Zhang and I Yakavets and H Hao and C Crebolder and V Bernales and A Aspuru-Guzik, MATTER, 8, 102263 (2025). (DOI: 10.1016/j.matt.2025.102263) (abstract)
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Horizontal Penetration in Granular Media: Effect of Intruder Shape, Depth, Orientation, and Material Density on Penetration Forces, F Patino-Ramirez and Y Yang and J Salomon and AS Holmes and C O'Sullivan, JOURNAL OF GEOTECHNICAL AND GEOENVIRONMENTAL ENGINEERING, 151, 04025063 (2025). (DOI: 10.1061/JGGEFK.GTENG-13338) (abstract)
Identifying Performance Inefficiencies of Parallel Program With Spatial and Temporal Trace Analysis, ZB Xuan and X Sun and X You and HL Yang and ZZ Luan and Y Liu and DP Qian, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 36, 1387-1400 (2025). (DOI: 10.1109/TPDS.2025.3566735) (abstract)
Irradiation Damage Evolution Dependence on Misorientation Angle for Σ 5 Grain Boundary of Nb: An Atomistic Simulation-Based Study, M Manna and S Pal, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 147, 031002 (2025). (DOI: 10.1115/1.4067132) (abstract)
Trapping and de-trapping behavior of hydrogen isotopes in <100> interstitial dislocation loops of tungsten, F Sun and QH Liu and BC Xu and XC Li and JP Zhu and DH Zhu and HS Zhou and HX Zong and LM Luo and Y Oya and YC Wu, NUCLEAR FUSION, 65, 076010 (2025). (DOI: 10.1088/1741-4326/adda5f) (abstract)
A rare gas mixture: from rigid to gas-like fluid by a mutual concentration change, YD Fomin and EN Tsiok and VN Ryzhov and VV Brazhkin, PHYSICA SCRIPTA, 100, 075914 (2025). (DOI: 10.1088/1402-4896/adddf2) (abstract)
Cavity formation dynamics in gold nanoparticles (10-50 nm) upon femtosecond laser irradiation, B Khammar and F Fernández-Lima and PF de Córdoba and JA Monsoriu and JC Castro-Palacio, PHYSICA SCRIPTA, 100, 075920 (2025). (DOI: 10.1088/1402-4896/addf1c) (abstract)
Machine Learning Assisted Prediction of Defect Absorption Rates at Grain Boundaries Based on the Molecular Dynamics Simulation, J Huang and T Gu and DK Chen, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 92, 071009 (2025). (DOI: 10.1115/1.4068469) (abstract)
Unveiling orientation-driven asymmetrical mechanical properties and deformation mechanisms in wurtzite GaN nanowires, JMR Dhrubo and ASMJ Islam and MS Islam and J Park, PHYSICA SCRIPTA, 100, 075941 (2025). (DOI: 10.1088/1402-4896/ade1b7) (abstract)
The effect of coupled friction and adhesion on the rheology of non- Brownian dense suspensions, M Orsi and L Lobry and E Lemaire and F Peters, JOURNAL OF RHEOLOGY, 69, 515-539 (2025). (DOI: 10.1122/8.0000983) (abstract)
Gas-Specific and Tunable Hydrogen-Selective ZIF Membrane through Combined Physical Confinement and Sealing Techniques, E Choi and S Yu and T Kim and Y Lee and H Ji and M Kim and W Choi and JY Kim and Y Ji and J Seo and K Eum and KC Kim and DW Kim, SMALL, 21 (2025). (DOI: 10.1002/smll.202501590) (abstract)
Highly efficient atomic-scale design of CaF2 for ultrafast fluoride-ion conduction, YR Liu and ZY Zhang and XY Yan and JQ Hou and ZW Liu and WJ Liu and XY Wang and Y Pei and ZH Yang, JOURNAL OF MATERIALS CHEMISTRY A, 13, 24656-24664 (2025). (DOI: 10.1039/d5ta01953b) (abstract)
Utilization of expired drug Rosuvastatin as an efficient corrosion inhibitor for mild steel in 0.5 M H2SO4: a step toward the sustainability, J Kaur and A Saxena and KP Katin and E Berdimurodov and DK Verma, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 618 (2025). (DOI: 10.1140/epjp/s13360-025-06561-0) (abstract)
Anion-Dominated Calendar Aging in Aqueous Zinc Metal Batteries, JQ Wang and B Zhang and S Luo and X Huang and A Duan and HT Chen and W Sun, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 64, e202510354 (2025). (DOI: 10.1002/anie.202510354) (abstract)
Probing the Synergistic Lubrication Mechanism between Graphene Nanoparticles and Diamond-Like Carbon Films at Drill Pipe Joints: A Molecular Simulation Study, XH Zhu and XW Wang and YH Liu, LANGMUIR, 41, 17725-17740 (2025). (DOI: 10.1021/acs.langmuir.5c01454) (abstract)
Mechanical cooperation between time-dependent and covalent bonds in molecular damage of polymer networks, ZT White and AM Smith and FJ Vernerey, COMMUNICATIONS PHYSICS, 8, 265 (2025). (DOI: 10.1038/s42005-025-02192-0) (abstract)
Intelligent Design and Simulation of High-Entropy Alloys via Machine Learning and Multiobjective Optimization Algorithms, J Cao and Z Chen and HC Li and C Liu and YT He and HB Zhang and LN Xu and HP Xiao and X He and GY Fang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 7051-7061 (2025). (DOI: 10.1021/acs.jctc.5c00143) (abstract)
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Using Molecular Probe Adsorption to Characterize the Nanoparticle Corona Phase and Molecular Recognition, G Sánchez-Velázquez and DT Khong and M Park and XJ Jin and Z Yuan and X Gong and MCY Ang and MS Strano, LANGMUIR, 41, 17602-17614 (2025). (DOI: 10.1021/acs.langmuir.5c01222) (abstract)
Learning atomic forces from uncertainty-calibrated adversarial attacks, HM Cezar and T Bodenstein and HA Sveinsson and M Ledum and S Reine and SL Bore, NPJ COMPUTATIONAL MATERIALS, 11, 200 (2025). (DOI: 10.1038/s41524-025-01703-5) (abstract)
High-energy argon implantation in carbon nanowalls as a way to produce electrodes for supercapacitor applications, JV Bondareva and SA Smirnov and DO Potapov and DA Chernodubov and ON Dubinin and KI Maslakov and TB Egorova and AA Shibalova and MA Tarkhov and RA Khmelnitsky and VA Dravin and ND Orekhov and X Shi and FS Fedorov and SA Evlashin, SCIENTIFIC REPORTS, 15, 20959 (2025). (DOI: 10.1038/s41598-025-03770-6) (abstract)
Experimental, simulation, and theoretical studies of nonplanar pinned solitons in a dusty plasma, P Amat and P Bandyopadhyay and K Kumar and A Mir and A Sen, PHYSICS OF PLASMAS, 32, 073701 (2025). (DOI: 10.1063/5.0272749) (abstract)
Paschen-Back effect modulation of SO42- hydration in magnetized electrolyte toward dendrite-free Zn-ion batteries, XY Yao and Z Wang and JW Guo and GY Qian and HC Wang and XZ Gong and D Wang, NATURE COMMUNICATIONS, 16, 5740 (2025). (DOI: 10.1038/s41467-025-61310-2) (abstract)
Accelerating water dissociation to achieve ampere-level hydrogen peroxide electrosynthesis in brine and seawater, JH Nie and Q Jiang and ZY Sang and M Zheng and ZX Li and W Liu and DA Yang and Y Zheng and LC Yin and F Hou and X Yan and J Liang, NATURE COMMUNICATIONS, 16, 5895 (2025). (DOI: 10.1038/s41467-025-60950-8) (abstract)
Status of classical molecular dynamics force fields for liquid tri-n- butyl phosphate with and without polarization, F Hatami and VF de Almeida, CHEMICAL ENGINEERING SCIENCE, 318, 122086 (2025). (DOI: 10.1016/j.ces.2025.122086) (abstract)
Mechanism of the influence of vibration dimensions on the removal behavior of SiC ceramics at the nanoscale: convection impact effect and chip separation, BB Meng and Z Han and FS Liang and Z Wang and C Fan, SURFACES AND INTERFACES, 72, 107077 (2025). (DOI: 10.1016/j.surfin.2025.107077) (abstract)
Perovskite topological exciton-polariton disclination laser at room temperature, F Jin and S Mandal and XT Wang and BL Zhang and R Su, NATURE COMMUNICATIONS, 16, 6002 (2025). (DOI: 10.1038/s41467-025-61120-6) (abstract)
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Unveiling the intermediate hydrated proton in water through vibrational analysis on the 1750 cm-1 signature, XY Yang and Y Wu and SY Deng and L Liu and HW Zhao and Y Gao and CE Liu, NATURE COMMUNICATIONS, 16, 5764 (2025). (DOI: 10.1038/s41467-025-60794-2) (abstract)
A fault diagnosis method for inter-turn short circuit in permanent magnet synchronous motors based on optimized neural network architecture, ZQ Chen and XJ Zhou and W Sun and Z Feng and WZ Huang, AIP ADVANCES, 15, 075213 (2025). (DOI: 10.1063/5.0280060) (abstract)
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Investigation of the Rheological Behaviors and Microstructural Evolution of Lubricants at Different Gravitational Intensities, ZL Liu and JY Wang and WJ Yuan and DJ Liu and HX Li and F Chen, LANGMUIR, 41, 17789-17802 (2025). (DOI: 10.1021/acs.langmuir.5c01524) (abstract)
Density and configuration of adsorbed CO2 near the critical point in shale nanopores, XH Ji and H Wang and L Wang and Z Meng and YJ Yuan and KQ Liu and YB Xie and CY Fan and DF Zhang and J Zou, CHEMICAL ENGINEERING JOURNAL, 519, 165425 (2025). (DOI: 10.1016/j.cej.2025.165425) (abstract)
The diffusion and interfacial dynamics of balanced hydrogen nanobubble in water: Continuous phase state recognition based on convolution analysis, J Zhang and BW Zhang and TJ Zhang and H Jin, PHYSICS OF FLUIDS, 37, 072033 (2025). (DOI: 10.1063/5.0277294) (abstract)
Effect of TiO2 on B2O3-SiO2-Al2O3-Na2O-BaO glass lubricant: Viscosity, structure, melting behavior and wettability, L Cui and PY Ni and B Song and W Lv and Y Li, CERAMICS INTERNATIONAL, 51, 24651-24664 (2025). (DOI: 10.1016/j.ceramint.2025.03.148) (abstract)
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Molecular dynamics study on the fracture behavior of SiGe nanowire with twist grain boundary under tension, C Qiao and JF Song and HW Zhang and ZH Zhu and ZY Zhang and YZ Chen and SZ Wang and YJ Niu and YL Cao and Z Fang, PHYSICA SCRIPTA, 100, 0759b6 (2025). (DOI: 10.1088/1402-4896/aded3e) (abstract)
Dynamical properties of a pinned glass former with increasing softness, S Suvarna and M Priya and PK Jaiswal, PHYSICS OF FLUIDS, 37, 073130 (2025). (DOI: 10.1063/5.0277764) (abstract)
The direction reversal of thermo-osmotic flow in a nanochannel, K Qi and ZR Li and SB Zhuo and J Wang and GD Xia and ZG Li, PHYSICS OF FLUIDS, 37, 072025 (2025). (DOI: 10.1063/5.0267187) (abstract)
Prestack inversion method based on exact reflection coefficient equation for VTI media, Q Li and RX Xu and J Li, CHINESE JOURNAL OF GEOPHYSICS-CHINESE EDITION, 68, 2654-2668 (2025). (DOI: 10.6038/cjg2024S0240) (abstract)
Crack Initiation Analysis of Si3N4 Bearing Based on 1 Crack Initiation Analysis o f Si3 N Bearing Based on Molecular Dynamics Mole, Q Zheng and XY Luo and CG Liao and J Li and JB Le and NX Wu, CHIANG MAI JOURNAL OF SCIENCE, 52, e2025046 (2025). (DOI: 10.12982/CMJS.2025.046) (abstract)
Imbibition of oil in dry and prewetted calcite nanopores, E Ahmed and HJ Zhang and M Aybar and BK Jin and SH Wang and R Qiao, PHYSICS OF FLUIDS, 37, 072038 (2025). (DOI: 10.1063/5.0274436) (abstract)
The Influence of Electronic Stopping on Displacement Damage and the Correction of Effective NIEL Model, B Zhang and T Ying and WQ Li and XD Xu and JQ Yang and XJ Li, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 72, 2130-2136 (2025). (DOI: 10.1109/TNS.2025.3578355) (abstract)
Molecular-dynamics simulations on the crystallization of Fe metallic glasses under alternating magnetic field, YX Wu and QQ Pan and R Ning and HL Peng, CHINESE PHYSICS B, 34, 076402 (2025). (DOI: 10.1088/1674-1056/adcb25) (abstract)
Atomistic simulation of the dislocation interactions with the Al2 Ca Laves phase in Mg-Al-Ca alloy, RX Liu and LY Wang and MY Gong and XQ Zeng, JOURNAL OF MAGNESIUM AND ALLOYS, 13, 3096-3103 (2025). (DOI: 10.1016/j.jma.2023.03.005) (abstract)
Molecular simulation study on phase separation of immunoglobulin G, LM Hu and YQ Chen and HM Ding and YQ Ma, CHINESE PHYSICS B, 34, 088701 (2025). (DOI: 10.1088/1674-1056/add50b) (abstract)
An integrated experimental-computational study of mesenchymal stem cell dynamics in confined microfluidic systems, XJ Qi and XC Jiang and JJ Zheng and RX Wang and YK Sun and JQ Gao and XJ Li, BIOMICROFLUIDICS, 19, 044102 (2025). (DOI: 10.1063/5.0276147) (abstract)
Microdosimetry calculations in situ for clinically relevant photon sources and their correlation with the early DNA damage response, M Dumancic and J Kalinowski and VD Diaz-Martinez and JN Li and B Behmand and JM Decunha and SA Enger, MEDICAL PHYSICS, 52, e17979 (2025). (DOI: 10.1002/mp.17979) (abstract)
Adsorption-pressure and geometric effects on the surface tension of nanobubbles in molten metals, JX Chen and MH Lv and ZJ Gao and MM Liu and G Li and BL Liu and CZ Gu and DJ Singh and WT Zheng and XF Fan, PHYSICS OF FLUIDS, 37, 077158 (2025). (DOI: 10.1063/5.0277385) (abstract)
Proton Transfer in Water, VD Negodin and AV Lankin and GE Norman, JETP LETTERS, 122, 85-91 (2025). (DOI: 10.1134/S0021364025607730) (abstract)
Robust Path Planning for Multiple UAVs Considering Position Uncertainty, L Xu and XB Cao and WB Du and YM Li, CHINESE JOURNAL OF ELECTRONICS, 34, 1120-1135 (2025). (DOI: 10.23919/cje.2024.00.015) (abstract)
A Comprehensive Survey on Text-to-Video Generation, F Xie and D Zeng and QM Shen and B Tang, CHINESE JOURNAL OF ELECTRONICS, 34, 1009-1036 (2025). (DOI: 10.23919/cje.2024.00.151) (abstract)
Molecular dynamic simulations of β type medical titanium alloys with induced micro-structural damage under noncontinuous proton radiation: A nanoparticle model study, Y Lei and Y Liu and W Zhang and F Chu and T Guo, INTERNATIONAL JOURNAL OF RADIATION RESEARCH, 23, 743-750 (2025). (DOI: 10.61186/ijrr.23.3.32) (abstract)
Efficient autoencoder pipeline for discovering high entropy alloys with molecular dynamics data, AD Naghdi and G Kaszuba and S Papanikolaou and A Jaszkiewicz and P Sankowski, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 6, 025055 (2025). (DOI: 10.1088/2632-2153/addf0f) (abstract)
Mechanical Properties of Magnesium-Zinc Functionally Graded Materials: Insights from Molecular Dynamics Simulations, WJ Liu and FX Tang and YH Li and SY He and XY Wu and S Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 12405-12419 (2025). (DOI: 10.1021/acs.jpcc.5c02308) (abstract)
Predicting the Vapor-Liquid Equilibria Phase Envelope for Non-ideal Mixtures of Cyclopentanol and Cyclopentyl Methyl Ether, DM Patel and D Dileep and D Rabari and MH Joshipura, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 70, 2775-2786 (2025). (DOI: 10.1021/acs.jced.5c00016) (abstract)
Thermal Conductivity Coefficients of FLiNaK Melt with Lanthanide and Actinide Fluoride Additives: A Molecular Dynamic Study, EV Denisov and OR Rakhmanova and DO Zakiryanov and AE Galashev, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 46, 127 (2025). (DOI: 10.1007/s10765-025-03599-1) (abstract)
Integrating Molecular Dynamics and Machine Learning for Solvation- Guided Electrolyte Optimization in Lithium Metal Batteries, XW Chang and Y Yang and WH Xu and Z Wang and WH Li and HD Gao and DB Huang and AJ Li and YF Zhu, ADVANCED SCIENCE, 12 (2025). (DOI: 10.1002/advs.202504997) (abstract)
Enhanced Phonon-Assisted Tunneling in Metal-Twisted Bilayer Graphene Junctions, R Soni and S Datta and R Bajaj and S Bhowmik and S Mandal and B Suri and K Watanabe and T Taniguchi and M Jain and U Chandni, ACS NANO, 19, 25325-25333 (2025). (DOI: 10.1021/acsnano.5c06662) (abstract)
Thermal Transport of Amorphous Hafnia Across the Glass Transition, ZZ Zeng and X Liang and ZY Fan and Y Chen and M Simoncelli and BQ Cheng, ACS MATERIALS LETTERS, 7, 2695-2701 (2025). (DOI: 10.1021/acsmaterialslett.5c00263) (abstract)
Structural origin of disorder-induced ion conduction in NaFePO4 cathode materials, R Christensen and KA Persson and MM Smedskjaer, JOURNAL OF MATERIALS CHEMISTRY A, 13, 24619-24632 (2025). (DOI: 10.1039/d5ta02295a) (abstract)
Tacticity-dependent thermal conductivity of single polymer chains, S Godse and M Settipalli and JA Malen and AJH McGaughey, APPLIED PHYSICS LETTERS, 126, 262201 (2025). (DOI: 10.1063/5.0282496) (abstract)
An all-atom force field for MD simulations on organosulfur and organohalogen active pharmaceutical ingredients developed from experimental sublimation enthalpies and single crystal X-ray diffraction data, CSD Lopes and MEM da Piedade and CES Bernardes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 15435-15445 (2025). (DOI: 10.1039/d5cp01216c) (abstract)
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Tunable morphology of graphyne/graphene nanoscrolls via self-scrolling of nanoribbons on a CNT: A theoretical prediction, B Song and K Cai and L Bian and ZH Yan and QH Qin, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 173, 116324 (2025). (DOI: 10.1016/j.physe.2025.116324) (abstract)
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Optimization of thermal noise propagation and mechanical properties at composite material interfaces, XY Liu and M Liu and JZ Xu and Q Ai and Y Shuai, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 217, 110106 (2025). (DOI: 10.1016/j.ijthermalsci.2025.110106) (abstract)
Temperature effect on the AuNP-PE interfacial confinement and the underlying physics, FL Zhang and GT Wang and RJ Wang and LY Wang and J Xia and C Tang and CY Wang and WG Wu, COMPUTATIONAL MATERIALS SCIENCE, 258, 114070 (2025). (DOI: 10.1016/j.commatsci.2025.114070) (abstract)
On the nucleation and interaction mechanisms of hexagonal close packed (HCP) martensite in a Fe50Mn30Co10Cr10 high entropy alloy, LP Ding and YX Liang and YY Weng and J Tu and ZH Jia and Q Liu and T Pardoen and H Idrissi, ACTA MATERIALIA, 296, 121293 (2025). (DOI: 10.1016/j.actamat.2025.121293) (abstract)
Suppression of irradiation defects and crack propagation in niobium via grain boundary engineering: A deep potential molecular dynamics study, JH Li and YJ Zhang and J Wang and HD Yong, MATERIALS & DESIGN, 256, 114292 (2025). (DOI: 10.1016/j.matdes.2025.114292) (abstract)
Effect of buckling regimes on the mechanical behavior of vertically aligned carbon nanotube arrays under shock compression: A molecular dynamics study, A Edalatmanesh and M Mahnama and MM Mashhadi, DIAMOND AND RELATED MATERIALS, 158, 112587 (2025). (DOI: 10.1016/j.diamond.2025.112587) (abstract)
Atomistic simulation of porous nanocrystalline NiTi shape memory alloy considering coupling effects of transformation and plasticity, X Zhu and SH Li and YG Wang and G Dui, VACUUM, 240, 114546 (2025). (DOI: 10.1016/j.vacuum.2025.114546) (abstract)
Molecular Dynamics Simulation of the Effect of B2-NiAl Phase Volume Fractions on Mechanical Properties and Deformation Mechanisms of Dual- Phase FeNiAl Alloys, W Xiang and YC Gui and XC Tang and XF Lu and J Sheng and ZJ Zhang and JQ Ren, METALS, 15, 738 (2025). (DOI: 10.3390/met15070738) (abstract)
Chain and End Group Effects of Self-Assembled Monolayers of Tripodal Molecules on Solid-Liquid Interfacial Thermal Resistance, T Imaizumi and R Takehara and D Surblys and Y Yamashita and T Yagi and S Sanjayan and Y Shoji and T Ohara and T Fukushima, LANGMUIR, 41, 18200-18212 (2025). (DOI: 10.1021/acs.langmuir.5c02158) (abstract)
Microscopic mechanism for the effect of temperature on impact resistance of polycrystalline γ-TiAl alloys:A molecular dynamics study, ZY Chen and HT Li and HG Xiang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 37, 2616-2626 (2025). (DOI: 10.1016/j.jmrt.2025.06.199) (abstract)
Sum-frequency vibrational specstrocopy of the bending mode of water at interfaces, RH Zheng and WM Wei, JOURNAL OF CHEMICAL PHYSICS, 162, 244119 (2025). (DOI: 10.1063/5.0277138) (abstract)
Viscosity of polymer melts using non-affine theory based on vibrational modes, A Singh and V Vaibhav and TW Sirk and A Zaccone, JOURNAL OF CHEMICAL PHYSICS, 162, 244504 (2025). (DOI: 10.1063/5.0272171) (abstract)
Interfacial behavior and diffusion mechanisms of BNi-2 brazing on titanium alloy: experimental and molecular dynamics insights, T Göynük and Z Esen and I Karakaya, JOURNAL OF MOLECULAR MODELING, 31, 200 (2025). (DOI: 10.1007/s00894-025-06429-1) (abstract)
Specific heat anomalies and local symmetry breaking in (anti-)fluorite materials: A machine learning molecular dynamics study, K Kobayashi and H Nakamura and M Okumura and M Itakura and M Machida, JOURNAL OF CHEMICAL PHYSICS, 162, 244508 (2025). (DOI: 10.1063/5.0262059) (abstract)
Energy Management Strategies for Active Distribution Networks and Microgrids - A Comprehensive Survey, A Kumar and A Maulik and KA Chinmaya, IETE TECHNICAL REVIEW, 42, 502-541 (2025). (DOI: 10.1080/02564602.2025.2522083) (abstract)
Charge transfer at air-water interfaces: A machine learning potential- based molecular dynamics study, ZW Wang and Z Chen and JJ Fang and SC Li and WQ Zhou and H Qiu, JOURNAL OF CHEMICAL PHYSICS, 162, 244705 (2025). (DOI: 10.1063/5.0273607) (abstract)
Driven polymer translocation through a nanopore from a confining channel, S Emamyari and J Sarabadani and R Metzler and T Ala-Nissila, JOURNAL OF CHEMICAL PHYSICS, 162, 244903 (2025). (DOI: 10.1063/5.0269884) (abstract)
Nuclear quantum effects at the liquid/vapor interface from neural- network based path integral molecular dynamics simulations, E Eingang and C Dellago and M Sega, JOURNAL OF CHEMICAL PHYSICS, 162, 244709 (2025). (DOI: 10.1063/5.0268072) (abstract)
Effect of chain length of functional groups on the water desalination performance of BDF-COF-An multilayer membrane, MJ Guan and DF Yang and Q Li and MM Cai and LY Wu and QZ Liu, JOURNAL OF MEMBRANE SCIENCE, 733, 124335 (2025). (DOI: 10.1016/j.memsci.2025.124335) (abstract)
Effects of grain structure inhomogeneity on dynamic deformation mechanisms and spallation of medium entropy alloy CoCrNi under ramp wave loading, LY Zhu and XQ Zhang and K Wang and S Qin and ZC Xie and XH Yao, MECHANICS OF MATERIALS, 208, 105416 (2025). (DOI: 10.1016/j.mechmat.2025.105416) (abstract)
Kirigami graphene with architected defects: auxeticity, mechanics and benchmark, TW Han and SC Zhang and XY Zhang and F Scarpa, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 114, 105768 (2025). (DOI: 10.1016/j.euromechsol.2025.105768) (abstract)
Interpretable soft computing deep ensemble model for predicting deformation of surrounding rock in deep tunnels, XH Chen and R Fan and Y Li and TX Ma and Y Zhong, EUROPEAN JOURNAL OF ENVIRONMENTAL AND CIVIL ENGINEERING, 29, 3608-3650 (2025). (DOI: 10.1080/19648189.2025.2525454) (abstract)
Numerical study of effects of particle properties on heterogeneous nucleation in air-water vapor mixtures based on molecular dynamics, Y Yu and YT Lu and CW Xu and C Fu, CHEMICAL ENGINEERING SCIENCE, 317, 122105 (2025). (DOI: 10.1016/j.ces.2025.122105) (abstract)
Investigation on tensile strength changes and the fingerprint products of crystalline and amorphous cellulose at their early pyrolysis stage to advance cellulosic wastes recycle, M Li and YF Jia and L Che and DZ Chen and YY Hu and LJ Yin and YH Feng, THERMOCHIMICA ACTA, 751, 180061 (2025). (DOI: 10.1016/j.tca.2025.180061) (abstract)
Numerical simulations on regenerative cooling employing the ReaxFF- informed skeletal mechanism for cyclohexane pyrolysis, H Liu and HH Qin and SJ Zhou and YL Guan and WY Bi, THERMAL SCIENCE AND ENGINEERING PROGRESS, 64, 103823 (2025). (DOI: 10.1016/j.tsep.2025.103823) (abstract)
Bonding mechanism in Cu coating deposited on Al alloy substrate: Combining molecular dynamics simulation and experiment, L Shao and WW Li and QS Lu and N Xue and YW Chen and YC Wu and CQ Liu and YZ Liu and K Sajjad and Q Shi and CX Wang and JH Lv and MH Ye and T Zhou and JK Huang and L Zhu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 942, 148703 (2025). (DOI: 10.1016/j.msea.2025.148703) (abstract)
Matrix isolation of vapors from 1,2,4-triazolium salts: Exploring the generation of N-heterocyclic carbenes, T Caneca and E Ntungwe and LJ Duarte and AJL Jesus and CM Nunes and R Fausto, JOURNAL OF MOLECULAR STRUCTURE, 1345, 143058 (2025). (DOI: 10.1016/j.molstruc.2025.143058) (abstract)
Atomic scale insights into super-nano dual-phase amorphous- nanocrystalline iron with synergistic high strength-plasticity, LS Wang and L Luo and L Shen and H Liu and J Ding and Y Tian and SL Yan, INTERMETALLICS, 185, 108902 (2025). (DOI: 10.1016/j.intermet.2025.108902) (abstract)
Effect of temperature on structure and mechanical properties of kaolinite via experiments and reactive molecular dynamics simulations, YM Liu and YY Zheng and HJ Lin and QC Fan and T Tan, APPLIED CLAY SCIENCE, 276, 107918 (2025). (DOI: 10.1016/j.clay.2025.107918) (abstract)
Mesoscopic mechanics and microstructural evolution of triaxially compressed polydisperse pebbles: insights from DEM modeling, DK Pawar and RK Annabattula and N Swaminathan, GRANULAR MATTER, 27, 74 (2025). (DOI: 10.1007/s10035-025-01550-7) (abstract)
Regimes and Breakup Model of Head-On Collisions of Unequal-Sized Water Nanodroplets, ZJ Yin and CB Zhang, LANGMUIR, 41, 16786-16798 (2025). (DOI: 10.1021/acs.langmuir.5c00566) (abstract)
Relative Thermodynamic Stability of α and β PVDF Crystal Phases: A Molecular Simulation Methodology, S Mireja and DV Khakhar, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 6975-6984 (2025). (DOI: 10.1021/acs.jpcb.5c01058) (abstract)
Confinement-Tuned Pore Chemistry via Molecular Engineering Enables High-Efficiency Water-Boron Selective Transport in Polyamide Membranes, JL He and YX Yang and JS Wu and H Zhang and XB Tian and YJ Liu and QY Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 6594-6610 (2025). (DOI: 10.1021/acs.jctc.5c00440) (abstract)
An Efficient Integrator Scheme for Sampling the (Quantum) Isobaric- Isothermal Ensemble in (Path Integral) Molecular Dynamics Simulations, WH Liang and SH Wang and C Wang and WZ Wang and XC She and CB Wang and JS Shao and J Liu, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 6394-6409 (2025). (DOI: 10.1021/acs.jctc.5c00573) (abstract)
Sensitivity of Ti3Al + TiAl3 Two-Phase Alloys to the Cooling Rate and Discrepancy in Their Tensile Mechanical Properties, WS Yang and S Xiao and XP Wu and Q Xie and TH Gao and Y Gao and Q Chen and Z Tian and YC Liang, CRYSTAL GROWTH & DESIGN, 25, 5499-5508 (2025). (DOI: 10.1021/acs.cgd.5c00647) (abstract)
Sword and Board in One: A Bioinspired Nanocomposite Membrane for Guided Bone Regeneration, S Yuan and YHZ Feng and HC Wang and SM Chen and JH Li and YB Zhu and SH Yu and ZL Wang, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202504577) (abstract)
Designing Maximal Strength in Nanolamellar Eutectic High-Entropy Alloys, WM Ji and SB Gao and A Jarloev and XJ Shen and YJ Tian and MS Wu and HJ Gao and K Zhou, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202500149) (abstract)
Mechanism investigation of ductility improvement in heat-assisted nanocutting of single crystal silicon, XN Pu and JH Xu and P Huang and ZW Zhu, JOURNAL OF MANUFACTURING PROCESSES, 150, 599-609 (2025). (DOI: 10.1016/j.jmapro.2025.06.012) (abstract)
Micromechanical properties of calcium silicate hydrates and ettringite: Preliminary study on the single and mixed products, N Wang and HX Zhong and XG Xu and L Yang and WQ Zhang and ZB Lei and J Liu and FZ Wang and YL Deng and JH Lu, JOURNAL OF BUILDING ENGINEERING, 111, 113282 (2025). (DOI: 10.1016/j.jobe.2025.113282) (abstract)
Efficient hybrid machine learning model for inverse design of porous boron nitride with high thermal conductivity, S Khajeh and A Mayelifartash and A Ranjbar and MA Abdol and S Sadeghzadeh and G Cuniberti and TD Kühne and H Kaveh, SOLID STATE COMMUNICATIONS, 404, 116051 (2025). (DOI: 10.1016/j.ssc.2025.116051) (abstract)
Molecular level dependencies of water permeability in di-block copolymer assemblies, K Hasheminejad and YM Jaques and A Lepo and A Scacchi and M Sammalkorpi, COMPUTATIONAL MATERIALS SCIENCE, 258, 114046 (2025). (DOI: 10.1016/j.commatsci.2025.114046) (abstract)
Nanoscale mechanisms limiting non-basal plasticity in magnesium, J Jeong and ZC Xie and M Alfreider and S Korte-Kerzel and D Kiener and J Guénolé and SH Oh, ACTA MATERIALIA, 296, 121261 (2025). (DOI: 10.1016/j.actamat.2025.121261) (abstract)
Molecular perspectives on the multilayered polyelectrolyte-based electrodes performance in supercapacitors, S Chatterjee and M Chakraborty, ELECTROCHIMICA ACTA, 536, 146745 (2025). (DOI: 10.1016/j.electacta.2025.146745) (abstract)
Interactions of insulin aspart hexamer and excipients with plasticized polyvinyl chloride surfaces: A comprehensive investigation combining molecular simulations and experiments, P Fayon and P Chennell and M Sahihi and J Devémy and E Feschet and L Nauton and F Goujon and A Dequidt and V Sautou and P Malfreyt, INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES, 319, 145043 (2025). (DOI: 10.1016/j.ijbiomac.2025.145043) (abstract)
Transverse Self-Propulsion Enhances the Aggregation of Active Dumbbells, P Digregorio and CB Caporusso and LM Carenza and G Gonnella and D Moretti and G Negro and M Semeraro and A Suma, ENTROPY, 27, 692 (2025). (DOI: 10.3390/e27070692) (abstract)
Systematic studies on structural instability in microscopic polycrystalline Ti-6Al-4V alloys subject to annealing via molecular dynamics, TL Yi, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 39, 6409-6415 (2025). (DOI: 10.1007/s12206-025-2301-z) (abstract)
Simulated Atomistic Growth of Amorphous Monolayer Carbon, JN Hu and MY Cheng and E Han and H Li and L Liu and J Chen, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 6866-6873 (2025). (DOI: 10.1021/acs.jpclett.5c01259) (abstract)
Mechanisms of Reduced Surface Mobility in Liquid Silicon, JP Luo and JH Pei and JF Xiang and ZY Li and JH Choi and LJ Liu, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 6944-6953 (2025). (DOI: 10.1021/acs.jpcb.5c02295) (abstract)
Deciphering the Facet-Dependent Degradation Mechanism of Hybrid Perovskites by Machine Learning Potentials, TY Bian and T Du and Q Lei and J Yin, CHEMISTRY OF MATERIALS, 37, 5099-5108 (2025). (DOI: 10.1021/acs.chemmater.5c00686) (abstract)
Reactive Force Field-Based Atomistic Studies Exploring the Effects of h-BN Nanosheets and Water on the Tensile Strength of Sulfonated PEEK for Fuel-Cell Applications, A Mittal and A Parashar, ACS APPLIED NANO MATERIALS, 8, 13838-13850 (2025). (DOI: 10.1021/acsanm.5c02413) (abstract)
Transforming Computational Nanotechnology: Accelerating Material Discovery, Design, and Property Prediction through Soft Computing Techniques, H Das and M Sharma, ACS APPLIED ELECTRONIC MATERIALS, 7, 5757-5787 (2025). (DOI: 10.1021/acsaelm.5c00842) (abstract)
Effect of anisotropy on the removal mechanism of soft and brittle single crystal ZnSe under nanoscratching, RD Zhang and XJ Yang and GY Du and T Yao and BH Cheng, INFRARED PHYSICS & TECHNOLOGY, 150, 105982 (2025). (DOI: 10.1016/j.infrared.2025.105982) (abstract)
Nucleation and growth of oxide on pure Fe surface in liquid lead- bismuth eutectic (LBE): experiments and computer simulations, T Zhou and X Gao and HL Chang and ZW Ma and MH Cui and JL Chai and P Jin and LL Pang and TL Shen and ZG Wang, SURFACES AND INTERFACES, 72, 107012 (2025). (DOI: 10.1016/j.surfin.2025.107012) (abstract)
Ground-up generation of periodic slab models of dehydroxylated amorphous silica of varying roughness, MP Klein and EA Pidko and AA Kolganov, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 15196-15203 (2025). (DOI: 10.1039/d5cp01570g) (abstract)
The influence of laser powder bed fusion building parameters on the forming quality of CuCrZr alloy at the atomic scale, GY Li and Z Huang and JY Zhang and SW Wang and JY Xu and C Zhang and S Yin, OPTICS AND LASER TECHNOLOGY, 192, 113432 (2025). (DOI: 10.1016/j.optlastec.2025.113432) (abstract)
Impact of chemical ordering on thermodynamic properties of point defects and Xe substitutional in U-10Mo, Z Yu and B Beeler and YF Zhang, JOURNAL OF NUCLEAR MATERIALS, 615, 155997 (2025). (DOI: 10.1016/j.jnucmat.2025.155997) (abstract)
Combustion inhibition of hydrogen-doped methane by carbon dioxide: A ReaxFF MD simulation, YT Chen and ZX Dai and YY Wang and Y Pan and X Zhang, PROCESS SAFETY AND ENVIRONMENTAL PROTECTION, 201, 107496 (2025). (DOI: 10.1016/j.psep.2025.107496) (abstract)
Effect of high angle grain boundary on plastic deformation and fracture of micro-bicrystal copper: An in-situ SEM experimental and multiscale simulation study, SJ Wan and TH Yu and T Su and TC Yu and YB Yan and FZ Xuan, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 942, 148699 (2025). (DOI: 10.1016/j.msea.2025.148699) (abstract)
Modulation of phase separation and high-temperature mechanical properties by L12 phase in AlCoCrFeMo0.05Ni2 high-entropy alloy, ZF Zhang and B Xu and L Zhang and JQ Zhao and ZH Gong and QL Ye, JOURNAL OF ALLOYS AND COMPOUNDS, 1036, 181826 (2025). (DOI: 10.1016/j.jallcom.2025.181826) (abstract)
Microstructure evolution and mechanical properties of Cu-Ni functional gradient materials: Molecular dynamics simulation, QM Zhang and H Jin, MATERIALS TODAY COMMUNICATIONS, 47, 113132 (2025). (DOI: 10.1016/j.mtcomm.2025.113132) (abstract)
Atomistic Observation of Defect Generation and Microstructural Evolution in Polycrystalline FeCrAl Alloys Under Different Irradiation Conditions, H Yao and CW Wu and TZ Ye and PF Wang and JM Wu and YW Wu and P Chen, NANOMATERIALS, 15, 988 (2025). (DOI: 10.3390/nano15130988) (abstract)
An enhanced dung beetle optimization algorithm based-on multi- strategies for solving global optimization problems, XY Liu and LL Liu and LL Meng and B Zhang and YY Han, INTERNATIONAL JOURNAL OF INDUSTRIAL ENGINEERING COMPUTATIONS, 16, 1289-1306 (2025). (DOI: 10.5267/j.ijiec.2025.6.001) (abstract)
Synergistic Cathode-Electrolyte Engineering for Enhanced Longevity in Li-S Batteries, ZF Li and Y Li and Y Fei and PC Li and SY Hung and H Zhang and G Li, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202505196) (abstract)
Ultra-Reversible Electrochemical Behavior of Silicon with Dense Penetrating Stacking Faults via Crystal Engineering, TJ Hu and HC Zhou and JJ Tang and S Chen and YG Zhang and J Yang and XY Zhou, ADVANCED FUNCTIONAL MATERIALS, 35 (2025). (DOI: 10.1002/adfm.202509133) (abstract)
Effects of alloying and Ni segregation at grain boundaries on the mechanical response of Cu-Ni alloys, YJ Chang and X Yang and X Guo and JQ Ren and HT Xue and JC Li and XF Lu, JOURNAL OF MATERIALS SCIENCE, 60, 11664-11678 (2025). (DOI: 10.1007/s10853-025-11104-0) (abstract)
SPICA Force Field for Nucleic Acids and Its Application to Lipid Nanoparticles, AP Singh and H Tanaka and Y Miyazaki and W Shinoda, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 7939-7950 (2025). (DOI: 10.1021/acs.jpcb.5c01729) (abstract)
Computational Guide to Optimize Electric Conductance in MoS2 Films, A Ghasemifard and AB Kuc and T Heine, ACS APPLIED MATERIALS & INTERFACES, 17, 39595-39604 (2025). (DOI: 10.1021/acsami.5c05099) (abstract)
Atomic-Scale Investigation of the Tribological Behaviors of Titanium Alloy Interfaces with 2D Nanomaterials, KQ Sun and SF Yu and LL Yao and YF Xu, LANGMUIR, 41, 16938-16951 (2025). (DOI: 10.1021/acs.langmuir.5c01352) (abstract)
Nanostructure-Informed Multiscale Modeling of Degradation Effects on Proton Conductivity in Nafion Membranes, XY Zhang and R Pöschl and A Ennemoser and AA Franco, ACS APPLIED MATERIALS & INTERFACES, 17, 39155-39172 (2025). (DOI: 10.1021/acsami.5c07587) (abstract)
Fabricating Ce(DS)2H4AlW12O40 as a single-cluster heterogeneous catalyst for highly efficient conversion of cellulose to 5-HMF in water and in biphase, Y Qi and CJ Lin and Z Sun and YN Chen and QW Wang and XH Wang and XZ Duan, RENEWABLE ENERGY, 255, 123796 (2025). (DOI: 10.1016/j.renene.2025.123796) (abstract)
Influence and regulation of amorphous layers on phonon transport at SiC/Si interface, Y Zhang and HP Zhu and FY Liu and J Zhong and WE Lu and CC Wang and L Wang and ZP Wu and B Li, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 252, 127407 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127407) (abstract)
Molecular dynamics simulation of Cu-Al functional gradient alloys under tensile loading, JW Zhang and Q Zhao and L Zhang, SOLID STATE COMMUNICATIONS, 404, 116060 (2025). (DOI: 10.1016/j.ssc.2025.116060) (abstract)
Novel mechanism of ultra-high adiabatic shear susceptibility in FCC- based high-entropy alloys via high-content nanoprecipitate dissolution, Y Xiao and QL Zeng and KH Xun and J Ding and LJ Wang and L Wang and YJ Liang and K Jin and SX Zhu and Y Ren and G Sha and L Wang and HS Chen and YF Xue, ACTA MATERIALIA, 296, 121280 (2025). (DOI: 10.1016/j.actamat.2025.121280) (abstract)
Segregation and ordering of light interstitials (B, C, H, and N) in Cr- Ni alloys: Implications for grain boundary stability in superalloy design, TD Dolezal and R Freitas and J Li, ACTA MATERIALIA, 296, 121221 (2025). (DOI: 10.1016/j.actamat.2025.121221) (abstract)
Reinforcement learning-enabled swarm intelligence method for computation task offloading in Internet-of-Things blockchain ☆, Z Chen and JH Yi and Y Zhou and W Luo, DIGITAL COMMUNICATIONS AND NETWORKS, 11, 912-924 (2025). (DOI: 10.1016/j.dcan.2024.09.001) (abstract)
A temperature-driven DNA discrimination strategy to distinguish E. coli DNA and phage 5hmC-modified DNA, Y Kang and YH Liu and HL Zhou and BY Ma and H Chen and KN Zhang and YW Wang and CP Fan and HY Yang and YQ Xu and S Matthews and S Yuan and Y Li and B Liu, NUCLEIC ACIDS RESEARCH, 53, gkaf501 (2025). (DOI: 10.1093/nar/gkaf501) (abstract)
A Review of Automated Workflow Pipelines for Computational Chemists, T Wu and MZ Sun and BL Huang, SMALL METHODS, 9 (2025). (DOI: 10.1002/smtd.202500308) (abstract)
Effect of anion size on the size of polar aggregates in imidazolium- based ionic liquids, EE Dalbey and JJ Sailor and RA Wheeler, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 14296-14304 (2025). (DOI: 10.1039/d5cp00419e) (abstract)
Insight into the Effect of pH on Component Structure and Dynamics in Glycerol-Water Mixture from NMR and Molecular Dynamics Simulations, K Joshi and S Singh and M Sharma and AK Bhuyan, CHEMISTRYSELECT, 10, e01514 (2025). (DOI: 10.1002/slct.202501514) (abstract)
Packing and Ejection Dynamics of Polymers: Role of Confinement, Polymer Stiffness, and Activity, G Upadhyay and R Kapri and AK Dasanna and A Chaudhuri, ADVANCED THEORY AND SIMULATIONS, 8 (2025). (DOI: 10.1002/adts.202500420) (abstract)
Multi-dimensional and multi-objective collaborative optimization of multi- blade centrifugal ventilator based on NGO-RBF, SJ Jiang and ZH Wang and QJ Gao and BW Zhang and JC Xu and SS Hong and ZB Sun, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 239, 6886-6905 (2025). (DOI: 10.1177/09544062251342478) (abstract)
Many-body dissipative particle dynamics simulations of lipid bilayers with the MDPD-MARTINI force-field, N Kramarz and LH Carnevale and PE Theodorakis, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 576 (2025). (DOI: 10.1140/epjp/s13360-025-06533-4) (abstract)
Molecular Dynamics Investigations of the Melt-Quenched Phase of Mg- Doped Li-Rich Anti-Perovskite, SK Moharana and PP Kumar, CHEMPHYSCHEM, 26 (2025). (DOI: 10.1002/cphc.202401156) (abstract)
Local Structure and Dynamics in Solvent-Free Molten Salt Ca2+-Electrolytes, C Cruz and P Johansson, CHEMPHYSCHEM, 26, e202500090 (2025). (DOI: 10.1002/cphc.202500090) (abstract)
Interfacial Insights and Remediation Strategies through Molecular Dynamics Probing of Nanoparticle Interactions in Cementitious Matrices: A Review, SK Parhi and SK Patro, LANGMUIR, 41, 16687-16713 (2025). (DOI: 10.1021/acs.langmuir.5c01813) (abstract)
Pressure-Induced Amorphization of ZIF-8: Deciphering the Role of Atomic Charge Assignments and Adsorbed CH4 Molecules through Atomistic Insights, PJ Ghaleh and ZP Haslak and O Sarbakhshian and H Ork and I Erucar, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 12068-12082 (2025). (DOI: 10.1021/acs.jpcc.5c01510) (abstract)
Underlying Thinning Mechanisms of Cu/Amorphous SiO2 Heterostructure in Through Glass Via Wafer from an Atomic Perspective, KZ Xu and YQ Zhou and YX Chen and JG Xie and YH Gao and FL Zhu, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 12043-12052 (2025). (DOI: 10.1021/acs.jpcc.5c00927) (abstract)
Unraveling Guest-Induced Structural Transition in a Flexible Metal- Organic Framework for C4 Alkane/Alkene Separation, R Zheng and XY Wu and SA Mohamed and JW Jiang, CHEMISTRY OF MATERIALS, 37, 4807-4817 (2025). (DOI: 10.1021/acs.chemmater.5c00855) (abstract)
Atomistic Modeling of Gap Nanowire Growth and Heat Transport via Interatomic Potential: Implications for Thermoelectric Applications, DS Oliveira and DP Kuritza and M Zavarize and JE Padilha and MA Cotta, ACS APPLIED NANO MATERIALS, 8, 13340-13348 (2025). (DOI: 10.1021/acsanm.5c01892) (abstract)
Thermal nonequilibrium relaxation of methane-nitrogen system investigated by state-resolved deep-potential-energy molecular dynamics, YX Hu and CM Guo and HW Song and JY Ma, PHYSICAL REVIEW A, 111, 062821 (2025). (DOI: 10.1103/2hfd-1zfq) (abstract)
Lubrication of Graphene Nanoplatelets (GNs) on Rough Gold, RY Jia and XS Zhao and TJ Xing and T Sun, LANGMUIR, 41, 16981-16997 (2025). (DOI: 10.1021/acs.langmuir.5c01526) (abstract)
Quantifying particle and wave effects in phonon transport of pillared graphene nanoribbons, SX Liu and ZC Zong and F Yin and VI Khvesyuk and N Yang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 217, 110067 (2025). (DOI: 10.1016/j.ijthermalsci.2025.110067) (abstract)
Atomic-scale deformation mechanisms in metal nanocomposites with intragranular amorphous nanoparticles, CJ Ye and SF Ge and BK Zou and YM Wang and D Zhang and J Ding and K Wang and Z Li, INTERNATIONAL JOURNAL OF PLASTICITY, 191, 104398 (2025). (DOI: 10.1016/j.ijplas.2025.104398) (abstract)
Study of the combustion mechanism of ethanol/hydrogen blended fuel based on reactive molecular dynamics, XL Zhao and ZW Wang and JL Zhou and ZX Zhang and JT Xiao, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 148, 149995 (2025). (DOI: 10.1016/j.ijhydene.2025.06.185) (abstract)
Coordinated Cation Transport in Ti3C2T x MXene Membranes, AJ Booth and QS Xiong and WC Jeon and GC Schatz and KB Hatzell, ACS APPLIED MATERIALS & INTERFACES, 17, 38062-38072 (2025). (DOI: 10.1021/acsami.5c07383) (abstract)
Regulation mechanism of graphene embedding depth on the mecha-nical and tribological properties of high-entropy alloy composite coatings, SC Zhou and YC Liang and YW Pu and Y Zhou and XZ Tang and LL Zhou and Q Chen, SURFACE & COATINGS TECHNOLOGY, 512, 132427 (2025). (DOI: 10.1016/j.surfcoat.2025.132427) (abstract)
Aspect term extraction and snake driving training-based optimization- enabled deep learning for Facebook sentiment analysis, S Kotagiri and M Owk and T Priyanka and AM Sowjanya, KNOWLEDGE AND INFORMATION SYSTEMS, 67, 9437-9466 (2025). (DOI: 10.1007/s10115-025-02510-6) (abstract)
Nanopore-assisted rapid Cr diffusion in irradiated additive- manufactured steel, JY Zhou and SY Qiu and MM Yang and HC Wu and J Hou and YW Zhang and SY Wang and AJ Huang and H Wang, JOURNAL OF IRON AND STEEL RESEARCH INTERNATIONAL, 32, 2539-2546 (2025). (DOI: 10.1007/s42243-025-01441-4) (abstract)
Microstructural Origin of Nonmonotonic Piezoresistivity in Polymer Nanocomposites, TY Wong and K Lin and T Yu and FX Zou, ADVANCED SCIENCE, 12 (2025). (DOI: 10.1002/advs.202504381) (abstract)
From Nano to Macro: Multiscale Calculations of Thermal Transport in Graphene-Skinned Cu Composites, Z Wang and WZ Wang and HY Yang and S Lou and XL Sun and LZ Sun and L Wei and XC Sun and ZF Liu, ADVANCED FUNCTIONAL MATERIALS, 35 (2025). (DOI: 10.1002/adfm.202507876) (abstract)
Flow-Induced Nanopore Expansion: Insights from Molecular Dynamics Simulations, TH Li and H Sun and Z Li and DY Fan and L Zhang and YF Yang and K Zhang and JJ Zhong and J Yao, LANGMUIR, 41, 16422-16434 (2025). (DOI: 10.1021/acs.langmuir.5c01749) (abstract)
Molecular Dynamics Simulations of Oil Detachment from Hydrophobic Surfaces by Using Janus Nanoparticles, T Staszewski and M Borówko, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 6701-6713 (2025). (DOI: 10.1021/acs.jpcb.5c01850) (abstract)
Controlling 2D Nanoparticle Self-Assembly Mesophases via Symmetry Breaking Driven by Single Bottlebrush Polymer Conjugation, S Kim and M Seo and JW Yu and Y Kim, LANGMUIR, 41, 16224-16234 (2025). (DOI: 10.1021/acs.langmuir.5c01468) (abstract)
Effect of Methylcellulose Chain Design on Gelation and Fibril Structure Using Coarse-Grained Modeling, S Kronenberger and A Jayaraman, CHEMISTRY OF MATERIALS, 37, 4818-4831 (2025). (DOI: 10.1021/acs.chemmater.5c00862) (abstract)
Material removal mechanism of cryogenic-laser assisted cutting for SiCp/ Al composites, ZD She and CL Liu and JY Ke and YK Zang and JG Zhang and X Chen and JF Xu, OPTICS AND LASER TECHNOLOGY, 192, 113396 (2025). (DOI: 10.1016/j.optlastec.2025.113396) (abstract)
Chain Flexibility and Structure of a Polyimide Copolymer: Revisiting the Freely Rotating Chain Model, NT Liesen and A Maiti and C Fox and GD Kosiba and RH Gee and MP Kroonblawd, MACROMOLECULES, 58, 6953-6970 (2025). (DOI: 10.1021/acs.macromol.5c00549) (abstract)
A Postprocessing Tool for Efficient Molecular Reaction Path Analysis in Kinetic Simulations, LZ Cong and DM Zhao and X Zhang and YH Jing and MY Tan and XH Zhang and WQ Li and JH Yan and JQ Yang and XJ Li, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 65, 6823-6834 (2025). (DOI: 10.1021/acs.jcim.5c01229) (abstract)
Crystal nucleation and growth dynamics of aluminum via quantum-accurate MD simulations, A Tipeev and ED Zanotto, ACTA MATERIALIA, 296, 121245 (2025). (DOI: 10.1016/j.actamat.2025.121245) (abstract)
Mixed reforming of methane with CO2 and H2O: Thermodynamic analysis and ReaxFF Molecular dynamics simulation, KJ Li and QS Zou and JL Zhang and CH Jiang and Z Liang, JOURNAL OF THE ENERGY INSTITUTE, 121, 102188 (2025). (DOI: 10.1016/j.joei.2025.102188) (abstract)
Viscosity as the product of its ideal low-concentration value and a thermodynamic function, L Marchioni and MA Di Muro and M Hoyuelos, PHYSICAL REVIEW E, 111, 064128 (2025). (DOI: 10.1103/lg89-g16h) (abstract)
Water dissociation and hydrogen penetration in C3S hydration from DFT and molecular dynamics simulations, XG Lin and WJ Wang and Y Ren and B Li and Y Zhang and JY Zhang and Y Zhang, THEORETICAL CHEMISTRY ACCOUNTS, 144, 55 (2025). (DOI: 10.1007/s00214-025-03212-6) (abstract)
Enhancing Lung Cancer Diagnosis: An Optimization-Driven Deep Learning Approach with CT Imaging, K Lakshminarasimha and AT Priyeshkumar and M Karthikeyan and R Sakthivel, CANCER INVESTIGATION, 43, 515-534 (2025). (DOI: 10.1080/07357907.2025.2518404) (abstract)
Mechanical Tensile Response of Ni-Graphene Nanocomposites in Hydrogen- Irradiation-Coupled Environments Using Molecular Dynamics Simulations, TH Liu and XT Yuan and H Huang, NANOMATERIALS, 15, 970 (2025). (DOI: 10.3390/nano15130970) (abstract)
Medium-range order and compositional correlation in metallic glasses, CW Ryu and T Egami, JOURNAL OF CHEMICAL PHYSICS, 162, 234501 (2025). (DOI: 10.1063/5.0272102) (abstract)
Exploring the Micro-erosion Wear Resistance and Mechanism of (CoCrFeMn)0.65Ni0.35 High-Entropy Alloy Coatings with Different Crystals and Crystal Planes Under Fracturing Environment, YH Liu and JW Xie and L Tang, TRIBOLOGY LETTERS, 73, 87 (2025). (DOI: 10.1007/s11249-025-02019-7) (abstract)
Atomistic mechanisms of dynamics in a two-dimensional dodecagonal quasicrystal, K Zhao and M Baggioli and WS Xu and JF Douglas and YJ Wang, JOURNAL OF CHEMICAL PHYSICS, 162, 234503 (2025). (DOI: 10.1063/5.0270291) (abstract)
Can intramolecular rotors govern the thermal conductivity of molecular materials?, N Karasawa and T Morishita and H Nakamura, JOURNAL OF CHEMICAL PHYSICS, 162, 234702 (2025). (DOI: 10.1063/5.0256603) (abstract)
Molecular Insight into the Coalescence Mechanism of Droplets Stabilized by Amphiphilic Polymer-Grafted Nanoparticles, C Inada and Y Kobayashi and M Yamakawa, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 6684-6693 (2025). (DOI: 10.1021/acs.jpcb.5c01676) (abstract)
Observing nucleation and crystallization of rock salt LiF from molten state through molecular dynamics simulations with refined machine- learned force field, BY Xu and LY Bai and SZ Xu and QS Wu, JOURNAL OF CHEMICAL PHYSICS, 162, 234705 (2025). (DOI: 10.1063/5.0276535) (abstract)
Shock-induced heating in cyclotrimethylene trinitramine with initial void: Numerical and analytical study, JQ Hu and CW Si and HJ Song, JOURNAL OF APPLIED PHYSICS, 137, 235105 (2025). (DOI: 10.1063/5.0273171) (abstract)
Development process and evolution mechanism of microstructures of friction-induced plastic deformation layers on UHMWPE, ZC Jiang and T Zheng and WW Zhang and LQ Tao, SURFACE SCIENCE, 761, 122804 (2025). (DOI: 10.1016/j.susc.2025.122804) (abstract)
Investigation of knot-linker effects on charge storage in triangular COF supercapacitors: A molecular dynamics investigation, ZG Peng and N Li and YY He and XR Shi and XR Meng and M Lu and K Xu, JOURNAL OF ENERGY STORAGE, 131, 117484 (2025). (DOI: 10.1016/j.est.2025.117484) (abstract)
Unlocking metallic glasses ultra-low friction via high-entropy effect and oxidation, XY Liu and Y Du and XH Pei and HM Wang and DP Hua and Q Zhou and HF Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 301, 110507 (2025). (DOI: 10.1016/j.ijmecsci.2025.110507) (abstract)
The origin of strings and rings in the atomic dynamics of disordered systems, O Hussein and Y Li and Y Mishin, ACTA MATERIALIA, 296, 121212 (2025). (DOI: 10.1016/j.actamat.2025.121212) (abstract)
Direct microstructural observations and atomistic simulations on Hematite to Magnetite reduction, V Chavan and NN Pai and A Prakash and P Raut and B Hazra and HK Mehtani and H Sharma and S Girish and S Nag and S Kundu and S Basu and A Alam and AS Panwar and I Samajdar, ACTA MATERIALIA, 296, 121269 (2025). (DOI: 10.1016/j.actamat.2025.121269) (abstract)
Surface orientation-dependent adhesion behavior in Na-cathode and solid-state electrolyte interfaces using machine learning interatomic potential, W Shin and J Kim and J Sun and J Hwang and J Kim and K Min, JOURNAL OF POWER SOURCES, 653, 237670 (2025). (DOI: 10.1016/j.jpowsour.2025.237670) (abstract)
Mechanism of sonolytic PFAS degradation into inorganic products: A combined reactive molecular dynamics and density functional theory approaches, BB de Souza and DC Perera and T Teymourian and JN Meegoda, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 699, 138215 (2025). (DOI: 10.1016/j.jcis.2025.138215) (abstract)
Altering the Metastable Wear Performance of Metallic Glasses via Mixing Entropy Regulation, Y Du and Q Zhou and S Li and DP Hua and XH Pei and HF Wang and W Zhou and WM Liu, ADVANCED FUNCTIONAL MATERIALS, 35 (2025). (DOI: 10.1002/adfm.202507634) (abstract)
Unraveling molecular mechanisms of aging dynamics in the Kob-Andersen model: the role of free volume, YF Yang and YY Lu and YZ Yang and X Wang and LJ An, SOFT MATTER, 21, 5542-5552 (2025). (DOI: 10.1039/d5sm00447k) (abstract)
The Effect of Salt and Monomer Distribution on the Electroresponse of Partially Charged Polyelectrolyte Brushes, LA Smook and S de Beer, JOURNAL OF POLYMER SCIENCE, 63, 3446-3455 (2025). (DOI: 10.1002/pol.20250148) (abstract)
Stabilizing Pickering Emulsions with Polymer Brush-Modified Tricompartmental Anisotropic Particles: A Simulation and Experimental Study, S Shrivastava and SS Pradhan and S Saha and A Singh, LANGMUIR, 41, 16342-16355 (2025). (DOI: 10.1021/acs.langmuir.5c01628) (abstract)
Characterizing DNA Origami Nanostructures in TEM Images Using Convolutional Neural Networks, XF Wei and QK Mo and C Chen and M Bathe and R Hernandez, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 65, 6526-6536 (2025). (DOI: 10.1021/acs.jcim.5c00330) (abstract)
Comparing the Structure of Microgels at Liquid-Liquid and Solid-Liquid Interfaces, R Rivas-Barbosa and F Camerin and J Vialetto and SN Ramakrishna and L Isa and E Zaccarelli, LANGMUIR, 41, 16674-16684 (2025). (DOI: 10.1021/acs.langmuir.5c02599) (abstract)
Energetic stability of small defect clusters in α-zirconium by first- principles calculation, WL Liu and C Zhang and YZ Zhang and ZP Sun and YL Zhao and CY Lu and T Shi and FQ Meng and YM Li, MATERIALS LETTERS, 398, 138958 (2025). (DOI: 10.1016/j.matlet.2025.138958) (abstract)
Direct Monitoring of Vacancy Thermal Equilibration, H Wang and YQ Wu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 6608-6614 (2025). (DOI: 10.1021/acs.jpclett.5c01596) (abstract)
An intricately designed modeling of concrete carbonation utilizing reactive molecular dynamics and micromechanics, JH Bae and T Kil and T Yun and B Yang, CONSTRUCTION AND BUILDING MATERIALS, 489, 142297 (2025). (DOI: 10.1016/j.conbuildmat.2025.142297) (abstract)
Reversible colossal barocaloric effect in methylphosphonium tin bromide for room-temperature refrigeration, X Xu and C Niu and GW Zhai and M Li and XH Lin and H Wang, PHYSICAL REVIEW B, 111, 224113 (2025). (DOI: 10.1103/47b3-yzfm) (abstract)
A strategy for improving the mechanical properties of crystalline/ amorphous high-entropy alloys, T Ye and SL Li and WB Yang and JM Chen and MR An and CX Wang, MATERIALS TODAY COMMUNICATIONS, 47, 113113 (2025). (DOI: 10.1016/j.mtcomm.2025.113113) (abstract)
Optimization of dimensional stability and capacity of amorphous silicon anode by amorphous aluminum oxide coating: molecular dynamics simulation, M Barzegar and M Aghaie-Khafri, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 207, 112947 (2025). (DOI: 10.1016/j.jpcs.2025.112947) (abstract)
Molecular Insights into the Influence of Ions on the Water Structure. II. Halide Ions in Solution, H Agnew and R Savoj and R Rashmi and B Savala and F Paesani, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 6584-6593 (2025). (DOI: 10.1021/acs.jpcb.5c02745) (abstract)
Atomistic investigation of grain refinement induced by shear localization in nanocrystalline NiTi alloy during dynamic failure, YC Zhang and H Zhang and X Yang and WL Yang and S Gao and YX Peng and F Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 37, 1771-1783 (2025). (DOI: 10.1016/j.jmrt.2025.06.145) (abstract)
Preparation of nanostructured silicon by low-temperature aluminothermic reduction of clay minerals as anode material for high-performance lithium-ion batteries, D Shen and JQ Niu and ZQ Ren and R Zhang and D Xia and YZ Yang and W Dong and SB Yang, JOURNAL OF ENERGY STORAGE, 131, 117493 (2025). (DOI: 10.1016/j.est.2025.117493) (abstract)
Leveraging LLMs to identify patent-free glass materials, S Urata and N Miya and R Hashimoto and T Konishi and K Fujii and Y Murakami and K Kanehara, COMPUTATIONAL MATERIALS SCIENCE, 258, 114022 (2025). (DOI: 10.1016/j.commatsci.2025.114022) (abstract)
Multistage nucleation pathway in LiF molten salt mirrors the crystal- melt interface structure, Z Fan and D Rawat and P Zarzycki and ML Whittaker and M Asta, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2425702122 (2025). (DOI: 10.1073/pnas.2425702122) (abstract)
MXene-embedded nanocomposite hydrogels with triple-gradient architecture, GC Xu and YH Nie and CW Gu and HQ Liang and HC Yang and HF Zhan and C Zhang and CF Lü and YM Chen and ZK Xu, CHEMICAL ENGINEERING JOURNAL, 519, 164843 (2025). (DOI: 10.1016/j.cej.2025.164843) (abstract)
Varied solvent-solvent interactions in hybrid-based electrolytes boost sodium ion transport kinetics at low temperature, XY Qiao and RY Wang and JQ Li and T Chen and ZZ Li and FQR Guo and RX Wang and YX Chen and ZG Wu and XD Guo, CHEMICAL ENGINEERING JOURNAL, 519, 164777 (2025). (DOI: 10.1016/j.cej.2025.164777) (abstract)
Accurately predicting the thermal conductivity of boron arsenide considering the temperature-induced phonon anharmonic renormalization: a critical revisit, YJ Wu and Y Zhang and Z Tong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 15119-15125 (2025). (DOI: 10.1039/d5cp01538c) (abstract)
Machine learning-driven elasticity prediction in advanced materials via convolutional neural networks, YJ Liu and ZY Wang and H Lei and GY Zhang and JW Xian and ZB Gao and J Sun and HF Song and XD Ding, ACTA PHYSICA SINICA, 74, 120702 (2025). (DOI: 10.7498/aps.74.20250127) (abstract)
Unveiling Si's role in Laves phase dissolution in IN718 through experimentally guided molecular insights, D Pati and S Biswal and D Sahoo and S Chatterjee and M Chakraborty and M Paliwal, JOURNAL OF ALLOYS AND COMPOUNDS, 1036, 181742 (2025). (DOI: 10.1016/j.jallcom.2025.181742) (abstract)
A machine-learning interatomic potential for iron under high pressure and its application to shock response, X Zeng and SF Xiao and YC Chen and XF Li and K Wang and HQ Deng and WJ Zhu and WY Hu, PHYSICA B-CONDENSED MATTER, 715, 417499 (2025). (DOI: 10.1016/j.physb.2025.417499) (abstract)
Optical neuromorphic computing via temporal up-sampling and trainable encoding on a telecom device platform, E Manuylovich and D Stoliarov and D Saad and SK Turitsyn, NANOPHOTONICS, 14, 2761-2778 (2025). (DOI: 10.1515/nanoph-2024-0614) (abstract)
Advancing soil moisture retrieval from SAR data using meta-heuristic optimization XGBoost and SHAP analysis, CL Hou and ML Tan and ZM Yaseen and F Zhang, INTERNATIONAL JOURNAL OF REMOTE SENSING, 46, 5354-5383 (2025). (DOI: 10.1080/01431161.2025.2518507) (abstract)
Influence of Na2O and MgO concentrations on surface damage recovery in silicate glass: A molecular dynamics study, BJ Kim and YN Ahn, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 108 (2025). (DOI: 10.1111/jace.70049) (abstract)
Porosity dependence of mechanical properties of titanium nanofoams, TTB Ngo and V Nguyen and TH Fang, JOURNAL OF MOLECULAR MODELING, 31, 193 (2025). (DOI: 10.1007/s00894-025-06416-6) (abstract)
A Computationally Efficient Viscoelastic Eukaryotic Cell Model, P Miotti and M Scarpone and CT Lim and IV Pivkin, ANNALS OF BIOMEDICAL ENGINEERING, 53, 2047-2058 (2025). (DOI: 10.1007/s10439-025-03772-5) (abstract)
Harnessing Bifunctional Nitrogen-Dislocation Interactions for a Record Ultra-Strong-and-Ductile Duplex Titanium Alloy, CL Zhang and XZ Li and SZ Li and JY Zhang and G Liu and J Sun, ADVANCED SCIENCE, 12, e02349 (2025). (DOI: 10.1002/advs.202502349) (abstract)
Carbon mineralization pathways in interfacial adsorbed water nanofilms, M Youzi and JL Stapper and S Zare and HT Schaef and ME Bowden and KM Rosso and QRS Miller and MJA Qomi, COMMUNICATIONS EARTH & ENVIRONMENT, 6, 478 (2025). (DOI: 10.1038/s43247-025-02436-5) (abstract)
High-throughput atomistic modeling of nanocrystalline structure and mechanics of calcium aluminate silicate hydrate, YJ Li and C Chen and ZN Li and ZJ Li, NATURE COMMUNICATIONS, 16, 5352 (2025). (DOI: 10.1038/s41467-025-60631-6) (abstract)
Thermal transport and mechanical performance of composite phase change materials' modified asphalt using the molecular dynamics method, M Guo and JL Chen and H Yao and YR Wang and JN Zeng and JR Han, MOLECULAR SIMULATION, 51, 716-734 (2025). (DOI: 10.1080/08927022.2025.2514895) (abstract)
Ribosomal L12 stalks recruit elongation factors to speed protein synthesis in Escherichia coli, JL Hofmann and TS Yang and AM Sunol and RN Zia, COMMUNICATIONS BIOLOGY, 8, 940 (2025). (DOI: 10.1038/s42003-025-08366-4) (abstract)
Tunable Electric Double-Layer Capacitor Performance through Engineered Charge Patterns in Polyelectrolytes, Y Sui and TT Yin and ZX Yang and YC Zhao and XY Kong and DL Wu and JJ Zhou and XP Chen and X Kong, MACROMOLECULES, 58, 6883-6896 (2025). (DOI: 10.1021/acs.macromol.5c00595) (abstract)
Understanding Shock Response of Body-Centered Cubic Molybdenum from a Specific Embedded Atom Potential, YC Jiang and YC Leng and XL Chen and CP Liang, METALS, 15, 685 (2025). (DOI: 10.3390/met15060685) (abstract)
A study of helium bubble facetation in bcc iron through molecular dynamics, ZY Ming and Z Chen and ZF Wang and Q Xiong and Z Liu and C Yin and SF Mao and MY Ye, SCRIPTA MATERIALIA, 267, 116823 (2025). (DOI: 10.1016/j.scriptamat.2025.116823) (abstract)
Atomistic insights of inconel 690 L-DED process with varying beam diameters, KY Peng and Y Kong and JC Yang and JT Hu and HH Huang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 301, 110486 (2025). (DOI: 10.1016/j.ijmecsci.2025.110486) (abstract)
Multiscale simulation of coupled fluid flow, thermal and heterogeneous chemical reactions in fibrous porous media during ablation, JY Zhang and J Zhao and GC Yao and JH Zhao and DS Wen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 251, 127411 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127411) (abstract)
Towards Water-based superlubricity by charged graphene surface in the boundary lubrication regime, ZC Wang and DS Mao and YF Yu and H Li and YG Yan and W Zhang and JJ Lu and SF Xu and JQ Shi, SURFACES AND INTERFACES, 72, 106957 (2025). (DOI: 10.1016/j.surfin.2025.106957) (abstract)
Effects of H2O on NH3 combustion in air: A reactive molecular dynamics study, T Li and J Wang and YS Hong and YQ Liu and JY Zhu and XZ Jiang, JOURNAL OF THE ENERGY INSTITUTE, 121, 102184 (2025). (DOI: 10.1016/j.joei.2025.102184) (abstract)
Molecular insights into an ether-functionalised ionic liquid electrolyte with hydrogen-modified anions at electrode interfaces, SB Ravindranath and JS Puelles and A Padua and LA O'Dell and M Armand and P Howlett and M Forsyth and FF Chen, JOURNAL OF MATERIALS CHEMISTRY A, 13, 24051-24061 (2025). (DOI: 10.1039/d5ta02471d) (abstract)
Tuning energy transport in helical protein nanotubes through side-chain modifications, JY Hu and M Islam and JL He and L Zhang and L Liu, ACTA BIOMATERIALIA, 200, 390-399 (2025). (DOI: 10.1016/j.actbio.2025.05.020) (abstract)
Impact response of dual-phase cobalt at elevated temperatures: Experiments and molecular dynamics simulations, JH Liu and ZH Lin and SH Guo and K Li and YJ Deng and Y Cai and L Lu and NB Zhang and SN Luo, JOURNAL OF ALLOYS AND COMPOUNDS, 1036, 181416 (2025). (DOI: 10.1016/j.jallcom.2025.181416) (abstract)
The secret role of water's structure near surfaces in ice formation, G Sun and H Tanaka, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 698, 101664 (2025). (DOI: 10.1016/j.jcis.2025.137812) (abstract)
A ReaxFF Molecular Dynamics Study of Interactions Between Iron- Containing Nanoparticles and Soot Precursors, QY He and Y Li and XQ You, COMBUSTION SCIENCE AND TECHNOLOGY (2025). (DOI: 10.1080/00102202.2025.2520796) (abstract)
Fundamental interactions between pectin and cellulose nanocrystals: a molecular dynamics simulation, XW Wu and A Prasad, CELLULOSE, 32, 5869-5887 (2025). (DOI: 10.1007/s10570-025-06611-x) (abstract)
Enabling Autonomous Moisture Harvesting and Cyclic Transpiration Cooling with MXene-LiBr Functionalized Hydrogels for Advanced Thermal Management, K Zhao and J Tang and DC Xu and GC Yao and Q Yan and BJ Zhu and J Zhao and DS Wen, ADVANCED FUNCTIONAL MATERIALS, 35 (2025). (DOI: 10.1002/adfm.202511789) (abstract)
Conformational dynamics and multimodal interaction of Paxillin with the focal adhesion targeting domain, S Bhattacharya and YN He and YH Chen and A Mohanty and A Grishaev and P Kulkarni and R Salgia and J Orban, SCIENCE ADVANCES, 11, eadt9936 (2025). (DOI: 10.1126/sciadv.adt9936) (abstract)
On-chip amorphous terahertz topological photonic interconnects, R Banerjee and A Kumar and TC Tan and M Gupta and RD Jia and P Szriftgiser and G Ducournau and YD Chong and R Singh, SCIENCE ADVANCES, 11, eadu2526 (2025). (DOI: 10.1126/sciadv.adu2526) (abstract)
The Origins of Spinodal Decomposition and Ductile-to-Brittle Transition in Fe-P Metallic Glass: MD Simulations, DFT Calculations and CALYPSO Searches, YQ Jiang and P Peng, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 7296-7304 (2025). (DOI: 10.1021/acs.jpca.5c01901) (abstract)
Molecular Level Understanding of Amine Structural Variations on Diaminodiphenyl Sulfone to Thermomechanical Characteristics in Bifunctional Epoxy Resin: Molecular Dynamics Simulation Approach, HJ Jeong and SH Kwon and J Lim and W Kwon and GH Park and E Lee and JS Won and MY Lee and E Jeong and SG Lee, POLYMERS, 17, 1694 (2025). (DOI: 10.3390/polym17121694) (abstract)
Effects of pores on the superelasticity coupled with plasticity in nanocrystalline NiTi shape memory alloys: A molecular dynamic study, X Zhu and CY Liu and YG Wang and G Dui, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 37, 1324-1341 (2025). (DOI: 10.1016/j.jmrt.2025.06.107) (abstract)
Dislocation stress-field and solute-strengthening predictions based on minimal ab-initio input, D Fioravanti and JPMH Institute and E van der Giessen and F Maresca, COMPUTATIONAL MATERIALS SCIENCE, 258, 113991 (2025). (DOI: 10.1016/j.commatsci.2025.113991) (abstract)
Gold Nanoparticle Ligand Structure Investigated with Solution NMR: Effects of Ligand Length on Headgroup Dynamics and Ion Penetration, KM Hatzis and XF Wei and M Kincanon and A Wo and J Gandrapu and O Zeiri and R Hernandez and CJ Murphy, CHEMISTRY OF MATERIALS, 37, 4881-4893 (2025). (DOI: 10.1021/acs.chemmater.5c01067) (abstract)
Atomistic mechanisms of superlubricity in carbon nanotube heterostructures under linear elastic deformation, DD Zhou and XF Zhang and G Yu and C Li and ZQ Tang and KD Bi, NANOSCALE, 17, 16534-16543 (2025). (DOI: 10.1039/d5nr01583a) (abstract)
Membrane Charge Effects on Solute Transport in Nanofiltration: Experiments and Molecular Dynamics Simulations, SW Liu and Z Foo and JH Lienhard and S Keten and RM Lueptow, MEMBRANES, 15, 184 (2025). (DOI: 10.3390/membranes15060184) (abstract)
Nanoindentation into a dual-phase bicontinuous lamellar high-entropy alloy, IA Alhafez and OR Deluigi and D Tramontina and F Valencia and N Merkert and D Farkas and A Caro and HM Urbassek and EM Bringa, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 37, 1406-1417 (2025). (DOI: 10.1016/j.jmrt.2025.05.257) (abstract)
Organic solvent permeation through HKUST-1 MOF membranes: Molecular- scale insights, T Baysal and M Dahanayaka and S Velioglu and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 733, 124328 (2025). (DOI: 10.1016/j.memsci.2025.124328) (abstract)
Achieving superior mechanical properties over a wide temperature range in NiCoVTa medium-entropy alloy via semi-coherent nanolamellar structure, WJ Cai and Q Long and D Cheng and Y Liu and K Wang and MQ Duan and WY Huang and X Zhang and M Song and ZW Wang, INTERNATIONAL JOURNAL OF PLASTICITY, 191, 104393 (2025). (DOI: 10.1016/j.ijplas.2025.104393) (abstract)
Machine Learning Force Fields in Electrochemistry: From Fundamentals to Applications, R Jinnouchi and S Minami, ACS NANO, 19, 22600-22644 (2025). (DOI: 10.1021/acsnano.5c05553) (abstract)
Drug Delivery Mechanisms of Poly(glycerol sebacate): An In-Depth Study of the Energetics at the Molecular Scale, X Davoy and J Devémy and P Fayon and P Chennell and M Sahihi and S Garruchet and A Dequidt and P Hauret and P Malfreyt, MOLECULAR PHARMACEUTICS, 22, 3848-3859 (2025). (DOI: 10.1021/acs.molpharmaceut.5c00102) (abstract)
Electron Spillover into Water Layers: A Quantum Leap in Understanding Capacitance Behavior, L Li and T Eggert and K Reuter and NG Hörmann, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 22778-22784 (2025). (DOI: 10.1021/jacs.5c04728) (abstract)
Insights into metal site effects on adsorption-hydration methane storage in water-based MOF system, J Duan and J Li and KY Zhong and HY Ye and YX Yao and DY Chen and SJ Chen and MC Zi, CHEMICAL ENGINEERING JOURNAL, 519, 164907 (2025). (DOI: 10.1016/j.cej.2025.164907) (abstract)
Rattling-Induced Ultralow Thermal Conductivity in Black Phosphorus Through Organic-Molecule Intercalation, S Duan and XJ Sun and YF Cui and BC Yang and WC Yi and YS Zhang and XB Liu and X Chen, SMALL, 21, 2505129 (2025). (DOI: 10.1002/smll.202505129) (abstract)
Influence of Internal Interfaces on the Structure and Dynamics of IL- Based Electrolytes Confined in a Metal-Organic Framework, J Hessling and L Dick and S Keil and V Alizadeh and MR Hansen and B Kirchner and M Schönhoff, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 6372-6384 (2025). (DOI: 10.1021/acs.jpcb.5c01702) (abstract)
Interfacial Dynamics and Mechanical Properties of Substrate-Supported c2Daisy Chain Networks, Y Wang and GQ Liu and ZM Zhang and A Giuntoli and XZ Yan, MACROMOLECULES, 58, 6418-6429 (2025). (DOI: 10.1021/acs.macromol.5c00619) (abstract)
Chaotic climate system forecasting using an improved echo state network with sparse observations, L Ding and YL Bai and DH Zheng and XD Pan and MH Fan and X Li, SCIENCE CHINA-EARTH SCIENCES, 68, 2346-2360 (2025). (DOI: 10.1007/s11430-024-1593-9) (abstract)
Friction and wear mechanisms of H-DLC films with different hydrogen contents in nitrogen and oxygen atmospheres: Insights from reactive molecular dynamics, YH Liu and YX He and LG Liu and JW Xie and DY Zheng and XW Li, TRIBOLOGY INTERNATIONAL, 211, 110896 (2025). (DOI: 10.1016/j.triboint.2025.110896) (abstract)
Atomic surface on a Ni alloy produced by novel green chemical mechanical polishing, LG Dong and ZY Zhang and F Zhao and QY Li and HX Zhou and XF Yang and XQ Liu and JD Guo and X Zheng, TRIBOLOGY INTERNATIONAL, 211, 110902 (2025). (DOI: 10.1016/j.triboint.2025.110902) (abstract)
Springs in stripes: Evaluating chiral block copolymer behavior in the lamellar morphology, N Buchanan and MJ Grant and P Padmanabhan, PHYSICAL REVIEW MATERIALS, 9, 065601 (2025). (DOI: 10.1103/PhysRevMaterials.9.065601) (abstract)
Irradiation effects on additively manufactured porous 316H stainless steel: A molecular dynamics study, MA Mahrous and MA Abdelghany and H Farag and I Jasiuk, COMPUTATIONAL MATERIALS SCIENCE, 258, 113985 (2025). (DOI: 10.1016/j.commatsci.2025.113985) (abstract)
Water Nanofilms Mediate Adhesion and Heat Transfer at Hematite- Hydrocarbon Interfaces, F Carman and F Bresme and B Wu and D Dini and JP Ewen, ADVANCED MATERIALS INTERFACES, 12 (2025). (DOI: 10.1002/admi.202500267) (abstract)
Atomic-scale insights into influence of rhenium clusters on screw dislocation migration and irradiation hardening in tungsten, WS Yang and CJ Ding and XL Li and ZQ Wang and XY Li and YG Zhang and YC Xu and CS Liu and XB Wu, JOURNAL OF NUCLEAR MATERIALS, 615, 155973 (2025). (DOI: 10.1016/j.jnucmat.2025.155973) (abstract)
Developing Resilient Reservoir System Operations: A Simulation Approach Incorporating Rule Curve, E Lee and J Ji and S Yi and S Lee and J Yoon and J Yi, WATER RESOURCES MANAGEMENT, 39, 6889-6905 (2025). (DOI: 10.1007/s11269-025-04280-w) (abstract)
A novel theoretical approach to predict the interannual variability of sulfur in Mercury's exosphere and subsurface, S Verkercke and JY Chaufray and F Leblanc and A Georgiou and MS Phillips and G Munaretto and J Lewis and A Ricketts and L Morrissey, FRONTIERS IN ASTRONOMY AND SPACE SCIENCES, 12, 1565830 (2025). (DOI: 10.3389/fspas.2025.1565830) (abstract)
Improving Polymer UV-Aging Resistance: Insights from Degradation Mechanisms and High-Throughput Screening, YD Tao and ZQ Tian and G Li and J Wen and MF Zhu, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 12014-12023 (2025). (DOI: 10.1021/acs.jpcc.5c01217) (abstract)
Shear-Induced Conformations of Salt-Free Polyelectrolytes in Semidilute Solutions, JMY Carrillo and YY Wang, ACS MACRO LETTERS, 14, 933-939 (2025). (DOI: 10.1021/acsmacrolett.5c00323) (abstract)
Molecular Dynamics Study on Quartz-Indenter Shape and Depth Effects in Epoxy Interfacial Mechanics, PC Wei and ZY Yin and PY Hicher and YY Zheng, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, 49, 2949-2964 (2025). (DOI: 10.1002/nag.4021) (abstract)
A review on soft computing optimization techniques for electromagnetics, Prashansa and B Singh and N Kushwaha, FREQUENZ, 79, 451-478 (2025). (DOI: 10.1515/freq-2024-0307) (abstract)
Role of grain architecture in shock behavior and spalling behavior of Al metal-Al90Sm10 metallic glass nanolaminates, S Mishra and KV Reddy and S Pal, SHOCK WAVES, 35, 361-380 (2025). (DOI: 10.1007/s00193-025-01231-7) (abstract)
Effect of Indenter Geometry on the Mechanical Response of Different Crystal Planes of InP in Nanoindentation: A Molecular Dynamics Study, ZL Bai and JY Deng and XN Wen and JC Geng and H Wei and HB Liu and F Qiu and F Hui, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 11756-11769 (2025). (DOI: 10.1021/acs.jpcc.5c02409) (abstract)
Viscosity Prediction of Water-Containing Hydraulic Oil in the Deep-Sea Environment Using Molecular Dynamics Simulations, MJ Shen and YS Liu and XP Zhou, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 70, 2698-2712 (2025). (DOI: 10.1021/acs.jced.5c00127) (abstract)
Tunable Nanostructuring for van der Waals Materials, GI Tselikov and AA Minnekhanov and GA Ermolaev and GV Tikhonowski and IS Kazantsev and DV Dyubo and DA Panova and DI Tselikov and AA Popov and AB Mazitov and S Smirnov and F Lipilin and U Ahsan and ND Orekhov and I Kruglov and AV Syuy and AV Kabashin and BN Chichkov and Z Sofer and AV Arsenin and KS Novoselov and VS Volkov, ACS NANO, 19, 22820-22836 (2025). (DOI: 10.1021/acsnano.5c00546) (abstract)
Shear-driven segregation kinetics in binary polymer blends: Insights from dissipative-particle-dynamics simulations, AK Singh and S Shrivastava and A Singh, PHYSICAL REVIEW E, 111, 065412 (2025). (DOI: 10.1103/5h9k-4dw6) (abstract)
Compressive strength of twinned Ni-Co nanoparticles: In-situ experiments and atomistic simulations, A Bisht and RK Koju and YS Qi and E Rabkin and Y Mishin, MATERIALS & DESIGN, 256, 114208 (2025). (DOI: 10.1016/j.matdes.2025.114208) (abstract)
Molecular dynamics study on the anisotropy of α-quartz fracture properties, FX Yin and YT Pan and Z Chuan and XJ Cao and MQ Lu and QY Ye, ENGINEERING FRACTURE MECHANICS, 325, 111335 (2025). (DOI: 10.1016/j.engfracmech.2025.111335) (abstract)
How monomer concentrations influence structures and separation performances of polyamide nanofiltration membranes?, G Liu and MJ Wei and ZQ Xu and DW Li and M Liu and J Huang and Z Zhang and Y Wang, JOURNAL OF MEMBRANE SCIENCE, 733, 124334 (2025). (DOI: 10.1016/j.memsci.2025.124334) (abstract)
Nanoscale deformation mechanisms in CrCoNi medium entropy alloys: Influence of crystallographic orientation and chemical short-range order, C Matlock and N Zhang, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 114, 105762 (2025). (DOI: 10.1016/j.euromechsol.2025.105762) (abstract)
Computational study of Raman spectra and vibrational modes at the interface between SiCO and free carbon, S Haseen and M Falgoust and P Kroll, CERAMICS INTERNATIONAL, 51, 23117-23123 (2025). (DOI: 10.1016/j.ceramint.2025.03.001) (abstract)
Strengths and Pitfalls of classical interatomic potentials for the modelling of hydrogen embrittlement in BCC-Fe: A benchmarking analysis, RMT Vallinayagam and I Quintana and E Akhmatskaya and MR Bonilla, COMPUTATIONAL MATERIALS SCIENCE, 258, 114042 (2025). (DOI: 10.1016/j.commatsci.2025.114042) (abstract)
Compositional Effects on the Tensile Behavior of Atomic Bonds in Multicomponent Cu93-xZrxAl7 (at.%) Metallic Glasses, T Thaiyanurak and O Gordon and MY Ye and ZM Wang and DH Xu, MOLECULES, 30, 2602 (2025). (DOI: 10.3390/molecules30122602) (abstract)
Note on two-point mean square displacement, N Katayama and T Sakaue, SOFT MATTER, 21, 5871-5882 (2025). (DOI: 10.1039/d5sm00555h) (abstract)
IR Spectra for the EMIM-TFSI Ion Pair Using Deep Potentials, H Oliaei and NR Aluru, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 6622-6632 (2025). (DOI: 10.1021/acs.jctc.5c00187) (abstract)
Clustering-based Method for Constructing the Phase Diagram of the van der Waals Model Fluid, DQH Pham and MM Anila and M Chwastyk, CURRENT PROTEIN & PEPTIDE SCIENCE, 26, 896-905 (2025). (DOI: 10.2174/0113892037360348250528003832) (abstract)
Capturing thin-film microstructure contributions during ultrafast laser-metal interactions using atomistic simulations, H Ganesan and S Sandfeld, MATERIALS & DESIGN, 256, 114224 (2025). (DOI: 10.1016/j.matdes.2025.114224) (abstract)
The force-field parameter fitting and application for (RDX, TATB)/Estane interfaces, Y Long and J Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 045005 (2025). (DOI: 10.1088/1361-651X/adca4e) (abstract)
Dislocation dynamics investigation of the effects of composition inhomogeneity on yielding and dislocation density evolution in FeCrAl alloy, Y Pachaury and A El-Azab, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 045007 (2025). (DOI: 10.1088/1361-651X/adca4d) (abstract)
The effect of vacancy defects on the interfacial thermal resistance at the GaN/diamond interfaces: molecular dynamics simulation, XJ Zhang and YT Li and JX Liu and C Zhang and LX Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 045008 (2025). (DOI: 10.1088/1361-651X/adcfb7) (abstract)
Overcoming time and complexity limitations in molecular dynamics investigations of equilibrium melting, J Copley and S Hamel, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 045011 (2025). (DOI: 10.1088/1361-651X/add282) (abstract)
Atomic simulation on the effect of twin boundary angles on the mechanical properties of TiAl alloys under supersonic fine particles bombardment, WL Yang and RC Feng and BC Zhou and H Cao and HY Li and WK Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 045010 (2025). (DOI: 10.1088/1361-651X/add486) (abstract)
Study on the deformation mechanisms of gradient grains based on molecular dynamics, W Wang and LP Chen and T Wang and FR Yang and C Qi and XY Mao, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 045013 (2025). (DOI: 10.1088/1361-651X/add7f6) (abstract)
Atomistic simulation of HF diffusion on ammonium fluorosilicate surface using neural network potential, H An and J Kim and G Kim and S Han, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 045015 (2025). (DOI: 10.1088/1361-651X/add283) (abstract)
Balancing exploration and exploitation in moth-flame optimization for global optimization and feature selection, XS Zhou and AA Heidari and Y Chen and HL Chen and SD Yu, KNOWLEDGE AND INFORMATION SYSTEMS, 67, 9147-9188 (2025). (DOI: 10.1007/s10115-025-02498-z) (abstract)
ERmod-OpenACC: GPU Acceleration of Solvation Free Energy Calculation With Energy-Representation Theory, Y Maruyama and H Kojima and N Matubayasi, JOURNAL OF COMPUTATIONAL CHEMISTRY, 46, e70152 (2025). (DOI: 10.1002/jcc.70152) (abstract)
Electric-Field-Induced Ice Crystallization: A Molecular Dynamics Study, HC Ma and XM Chen and YJ Wang and YZ Hui and QY Zhao and J Zhang and XY He and HM Tian and PJ Xu and JY Shao, LANGMUIR, 41, 16040-16049 (2025). (DOI: 10.1021/acs.langmuir.5c01173) (abstract)
Study on the interfacial thermal resistance in the back-end-of-line of chips, JQ Hu and ZC Zong and ZP Wu and B Li and XD Chen and B Yu and YL Xie and GY Li and HS Fang and N Yang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 251, 127385 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127385) (abstract)
Role of site-specific solute segregation and structural transition on grain boundary diffusion in Ni-Nb alloy, RK Jha and R Kumar and S Mandal, JOURNAL OF APPLIED PHYSICS, 137, 225103 (2025). (DOI: 10.1063/5.0271737) (abstract)
Molecular dynamics based analysis of the threshold displacement energies in β-Li2TiO3, DR Sahoo and RK Giri and N Swaminathan, JOURNAL OF APPLIED PHYSICS, 137, 225901 (2025). (DOI: 10.1063/5.0265911) (abstract)
Probabilistic prediction of stress-strain curves at the nanoscale: A multi-output Gaussian process approach with molecular dynamics simulations, I Altarabsheh and A Altarabsheh and X Chen, JOURNAL OF APPLIED PHYSICS, 137, 224304 (2025). (DOI: 10.1063/5.0250014) (abstract)
Molecular dynamics simulations on the low-temperature sintering of nano-silver particles for electronic packaging, GJ Lyu and SJ Zhao and BF Li and X He and JC Qiao, POWDER TECHNOLOGY, 464, 121224 (2025). (DOI: 10.1016/j.powtec.2025.121224) (abstract)
Exploring mechanical properties of Net Y: A molecular dynamics examination on the impact of defect density and temperature gradients under uniaxial tension, M Eghbalian and MJ Hashemi and A Nikparsa and R Ansari and S Sahmani and E Postek, COMPUTATIONAL MATERIALS SCIENCE, 258, 114049 (2025). (DOI: 10.1016/j.commatsci.2025.114049) (abstract)
Discovery of polymers with high bulk modulus and low thermal conductivity using a hybrid generative pipeline, HX Yue and SY Wang and XP Sha and QY Wang, CHEMICAL ENGINEERING JOURNAL, 518, 164763 (2025). (DOI: 10.1016/j.cej.2025.164763) (abstract)
Multiscale analysis of graphene-enhanced fiber-resin interfaces: effects of structural parameters on mechanical performance, JL Li and YJ Li and TY Xia and DS Hu and JJ Jiang, POLYMER, 333, 128675 (2025). (DOI: 10.1016/j.polymer.2025.128675) (abstract)
Hydration shell water surrounding citrate-stabilised gold nanoparticles, T Mukherjee and EK Smith and M Sulpizi and M Rabe, NANOSCALE, 17, 15772-15784 (2025). (DOI: 10.1039/d5nr01153a) (abstract)
Structure Design of Boroaluminate Glass Scintillators for High- Resolution Real-Time Dynamic and Time-Lapse Imaging, PP Li and EH Song and WC Wang and B Zhou and QY Zhang, LASER & PHOTONICS REVIEWS, 19 (2025). (DOI: 10.1002/lpor.202500664) (abstract)
An artificial intelligence accelerated
Atomic-scale investigation of the tribological behaviors of black phosphorus/graphene heterostructures, KQ Sun and SF Yu and XM Wang and LL Yao and YF Xu, TRIBOLOGY INTERNATIONAL, 211, 110881 (2025). (DOI: 10.1016/j.triboint.2025.110881) (abstract)
Nonequilibrium origin of native ring anisotropy in amorphous systems, ZH Wang and D Bouwmeester, PHYSICAL REVIEW B, 111, 224205 (2025). (DOI: 10.1103/fl5h-11st) (abstract)
Atomic structure and molecular dynamics simulation of a symmetrical tilt 011(511) Σ27 grain boundary in polysynthetically twinned TiAl crystals, T Yuan and N He and SY Ma and YX Cheng and Y Jiang and LL He and CL Chen and Y Chen and HQ Ye, MATERIALS CHARACTERIZATION, 227, 115275 (2025). (DOI: 10.1016/j.matchar.2025.115275) (abstract)
Plastic deformation and nano-cutting characteristics of nanocrystalline Ni-based superalloy, RG Lu and JB Cai and YL Jiang and ZG Feng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 300, 110483 (2025). (DOI: 10.1016/j.ijmecsci.2025.110483) (abstract)
Thermal and shock-induced decomposition mechanisms of stereoisomeric energetic compounds: A ReaxFF-lg molecular dynamics study of mannitol hexanitrate (MHN) and sorbitol hexanitrate (SHN), SF Zhu and SF Zheng and EL Liu and CW Yang and SH Zhang and RJ Gou, MATERIALS CHEMISTRY AND PHYSICS, 344, 131133 (2025). (DOI: 10.1016/j.matchemphys.2025.131133) (abstract)
Molecular insights into the mechanism between the structural and mechanical properties of glycol chitosan methacrylate hydrogels, KH Chang and CH Wu and ZJ Gao and YC Su and KT Wong and YC Yeh and JS Yu and CC Chou, CARBOHYDRATE POLYMERS, 366, 123872 (2025). (DOI: 10.1016/j.carbpol.2025.123872) (abstract)
Oscillations in incident electric field enhances interfacial water evaporation, S Raza and C Yang and X Qian and J Liu, MATERIALS HORIZONS, 12, 6774-6783 (2025). (DOI: 10.1039/d5mh00353a) (abstract)
High performance of supercapacitors containing an ionic liquid electrolyte by means of electrochemical and computational studies, R Venancio and DAC da Silva and LO Borges and IA Silva and LM Da Silva and G Doubek and LJA Siqueira and H Zanin, ELECTROCHIMICA ACTA, 535, 146569 (2025). (DOI: 10.1016/j.electacta.2025.146569) (abstract)
An all-atom molecular dynamics-based method for evaluating particle- level stress and diffusion of sintering La0.9Sr0.1Fe0.9Co0.1O3- δ-Sm0.2Ce0.8O1.9 electrodes, QJ Hang and LS Xiao and CX Wang and T Deng and HX Chi and DR Ou and JL Yuan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 14128-14142 (2025). (DOI: 10.1039/d5cp01617g) (abstract)
Exploring the impact of Ti/Al on L12 nanoprecipitation and deformation behavior in CoNiFeAlTi multi-principal element alloys through atomistic simulations, A Esfandiarpour and ADS Parmar and S Bonfanti and P Sobkowicz and BJ Lee and M Alava, JOURNAL OF ALLOYS AND COMPOUNDS, 1035, 181580 (2025). (DOI: 10.1016/j.jallcom.2025.181580) (abstract)
Nonmonotonic enhancement of nanorod diffusion during 1D to quasi-2D confinement transition, JB Yang and J Zhang and TS Shen and RY Dong, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 724, 137453 (2025). (DOI: 10.1016/j.colsurfa.2025.137453) (abstract)
Multiscale Modeling and Analysis of Hydrogen-Enhanced Decohesion Across Block Boundaries in Low-Carbon Lath Martensite, IH Katzarov, METALS, 15, 660 (2025). (DOI: 10.3390/met15060660) (abstract)
Magnetic alignment of nanotubes for toughening fiber-reinforced composites, W Qiang and XY Zhang and J Lai and YF Yu and ZH Song and X Zhang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 301, 110478 (2025). (DOI: 10.1016/j.ijmecsci.2025.110478) (abstract)
Enhancing Ground Vibration Prediction in Mine Blasting: A Committee Machine Intelligent System Optimized with Metaheuristic Algorithms, M Hasanipanah and HB Amnieh, NATURAL RESOURCES RESEARCH, 34, 3449-3475 (2025). (DOI: 10.1007/s11053-025-10518-6) (abstract)
Machine learning for predicting tensile properties in graphene- reinforced polyethylene composites, KL Luo and WL Luo and JL Zuo and JX Xiao and TL Jiang and LX Huang and WH Zhang, MATERIALS TODAY COMMUNICATIONS, 47, 113053 (2025). (DOI: 10.1016/j.mtcomm.2025.113053) (abstract)
Temperature-dependent properties of single crystal diamond nanopillars, M Jain and R Ramachandramoorthy and HM Chen and M Kiss and N Quack and L Pethö and A Sharma and PH Cao and G Dehm and J Michler, MATERIALS & DESIGN, 255, 114194 (2025). (DOI: 10.1016/j.matdes.2025.114194) (abstract)
Thickness-dependent crystallization and mechanical properties of thermoplastic nanofilms in nonsolvent environments, CJ Lin and HK Tsao and YJ Sheng, JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS, 174, 106233 (2025). (DOI: 10.1016/j.jtice.2025.106233) (abstract)
Bursting of helium bubbles in tungsten due to helium implantation, V Kulagin and M Tsventoukh, JOURNAL OF NUCLEAR MATERIALS, 615, 155944 (2025). (DOI: 10.1016/j.jnucmat.2025.155944) (abstract)
Electric field assisted migration of H+ and Cu+/Cu++ ions through the Nafion in Cu-Cl electrolyzer for hydrogen Generation: Molecular dynamics simulations, P Sahu and SM Ali, JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 994, 119267 (2025). (DOI: 10.1016/j.jelechem.2025.119267) (abstract)
Influence of fluid composition on heat transfer characteristics of nanobubbles: Experimental and simulation insights, SR Liu and YM Zhao and YW Yang and LT Zhang and QW Gao and M Lei and J Wang and QF Li, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 217, 110068 (2025). (DOI: 10.1016/j.ijthermalsci.2025.110068) (abstract)
From in silico design to in vitro validation: Surfactant free synthesis of Oleuropein loaded levan nanoparticles, BG Avci and S Tornaci and A González-Garcinuño and A Tabernero and H Çamoglu and G Kaçar and E Erken and ET Öner, CARBOHYDRATE POLYMERS, 366, 123840 (2025). (DOI: 10.1016/j.carbpol.2025.123840) (abstract)
Investigating glass transition in a PA6T/66 copolymer through molecular dynamics simulations, LL Wei and LP Zhu and J Wen and MF Zhu, SOFT MATTER, 21, 5553-5561 (2025). (DOI: 10.1039/d5sm00165j) (abstract)
The Importance of Branch Placement on the Dilute Solution Properties of Comb-like Macromolecules, RJS Ivancic and CB Thompson and DA Golla and B Koroma and JF Douglas and SV Orski and DJ Audus, MACROMOLECULES, 58, 6124-6133 (2025). (DOI: 10.1021/acs.macromol.5c00323) (abstract)
Atomistic simulations and stochastic model of twinning and pyramidal slip nucleation at grain boundaries in Mg alloys, V Menon and L Qi, COMPUTATIONAL MATERIALS SCIENCE, 258, 113975 (2025). (DOI: 10.1016/j.commatsci.2025.113975) (abstract)
Effects of La on the clustering process of B2-NiAl nanoparticles in maraging steels: Atomic-scale characterization and molecular dynamics simulation using deep learning potential, HY Wang and XY Gao and G Sha and L Xing and WB Fan and HJ Tan, ACTA MATERIALIA, 296, 121234 (2025). (DOI: 10.1016/j.actamat.2025.121234) (abstract)
A combined DFT and MD study on interface stability in ferrite-cementite systems, P Canca and CC Fu and CJ Ortiz and B Biel, ACTA MATERIALIA, 296, 121157 (2025). (DOI: 10.1016/j.actamat.2025.121157) (abstract)
Atomistic-Level Insights into MgO and Na2O Modifications of Molten Aluminosilicate Slag: A Molecular Dynamics Research on Structural Evolution and Properties, CH Jiang and B Liu and JL Zhang and KJ Li, METALS, 15, 656 (2025). (DOI: 10.3390/met15060656) (abstract)
Argon-assisted electrical explosion of graphite powder in a constraint tube: Experimental and MD insights into the exfoliation mechanism, WL Zhu and L Zhu, CERAMICS INTERNATIONAL, 51, 21689-21701 (2025). (DOI: 10.1016/j.ceramint.2025.02.330) (abstract)
Synthesis of Water Stable γ-Cyclodextrin Metal-Organic Frameworks as a Carbon Dioxide-Selective Layer for Preservation of Fresh-Cut Pears by Modified Atmosphere Packaging, ZY Qin and QB Jiang and MY Chen and JW Li and T Li and H Zhang, SMALL, 21, 2411044 (2025). (DOI: 10.1002/smll.202411044) (abstract)
Flow of microgels with different softness at the interface reproduced by a multi-Hertzian model, T Höfken and J Ruiz-Franco and A Scotti and E Zaccarelli, RHEOLOGICA ACTA, 64, 773-784 (2025). (DOI: 10.1007/s00397-025-01503-0) (abstract)
Slope Stability Analysis: Implementing Discrete Failure Mechanisms and Horizontal Slice Limit Equilibrium Method, P Xu and GG Liu and ZQ Chen and SH Li, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, 49, 2849-2863 (2025). (DOI: 10.1002/nag.4020) (abstract)
Energy Reduction in Phase-Change Absorbents: Bridging the Gap between Theory and Practice with Additives, X Hu and Q Sun and M Xiao and B Jin and CG Sun and ZW Liang and HX Gao, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 12605-12615 (2025). (DOI: 10.1021/acs.iecr.5c00937) (abstract)
Soft ULC Microgels at the Interface Interact and Flow as Hertzian-Like Colloids, J Ruiz-Franco and T Hoefken and MM Schmidt and S Bochenek and E Zaccarelli and A Scotti, ADVANCED MATERIALS INTERFACES, 12, 2500242 (2025). (DOI: 10.1002/admi.202500242) (abstract)
Interaction between dislocations and L12 precipitates in the Al0.3CoCrFeNi high-entropy alloy during nanoscratching, MG Wang and DP Hua and JC Li and ZC Jiao and LH Zhu and MD Xie and YX Zhu and TE Huang and WT Ye and NM Lin and D Qian and Q Zhou and HF Wang, TRIBOLOGY INTERNATIONAL, 211, 110880 (2025). (DOI: 10.1016/j.triboint.2025.110880) (abstract)
Modeling the projected range of protons in matter: insights from molecular dynamics and quantum chemistry, CM Hsieh and A Dellwisch and T Neudecker, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 13745-13753 (2025). (DOI: 10.1039/d5cp00223k) (abstract)
Tunable lattice thermal transport properties in high-entropy alloys through manipulating chemical short-range order guided by machine learning, SH Ma and SJ Zhao, MATERIALS & DESIGN, 255, 114195 (2025). (DOI: 10.1016/j.matdes.2025.114195) (abstract)
Mechanism of anisotropic in-plane thermal conductivity in two- dimensional nanoribbons, Y Dong and MP Huang and Y Tao and R Deng and H Cheng and YX Zhang and X Zhang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 217, 110072 (2025). (DOI: 10.1016/j.ijthermalsci.2025.110072) (abstract)
Atomic perspective on plasticity mechanism of ionic-covalent silver sulfide, GL Yang and HX Peng and J Huang and HJ Chen and SF Xiao and WY Hu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 300, 110471 (2025). (DOI: 10.1016/j.ijmecsci.2025.110471) (abstract)
Interfacial barriers of H2 and O2 transport through RHO, SAS, and NPT zeolites with eight-membraned ring, JS Song and L Zhang and SY Cai and L Shi, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 166, 109210 (2025). (DOI: 10.1016/j.icheatmasstransfer.2025.109210) (abstract)
Uniform dispersion of graphene in asphalt emulsion using an aerosol- based approach: An experimental-simulation study, WL Zhu and AH Zhang, CONSTRUCTION AND BUILDING MATERIALS, 489, 142170 (2025). (DOI: 10.1016/j.conbuildmat.2025.142170) (abstract)
Molecular dynamics insights into reflected gas behavior in rarefied flows: Effects of gas-surface interaction strength and surface conditions, Q Miao and LQ Li and X Yu and JL Wu and M Fang, SURFACES AND INTERFACES, 71, 106884 (2025). (DOI: 10.1016/j.surfin.2025.106884) (abstract)
Effect of heat treatment on microstructure, phase transformation behavior and shape memory effect of NiTi shape memory alloy manufactured by additive manufacturing, GY Ma and J Wang and TD Di and YQ Fu and ZX Wang and YB Hao and FY Niu and DJ Wu, JOURNAL OF ALLOYS AND COMPOUNDS, 1035, 181340 (2025). (DOI: 10.1016/j.jallcom.2025.181340) (abstract)
Elucidating the water-molecule transport behavior and its effect in photocatalytic hydrogen-producing hydrogels from all-atom molecular dynamics simulations, LY Li and Z Liu and RH Qi, RENEWABLE ENERGY, 254, 123583 (2025). (DOI: 10.1016/j.renene.2025.123583) (abstract)
Unveiling the grain refinement mechanism upon rapid solidification of Ni75Cu25 alloy: A synergistic study of undercooled experiments and MD simulation, JR Qu and DX Cui and JB Zhang and XX Wang and ZX Pu and PF Zhang and JJ Kai and HF Wang, MATERIALS CHARACTERIZATION, 227, 115248 (2025). (DOI: 10.1016/j.matchar.2025.115248) (abstract)
Molecular Modeling Is Key to Understanding Supramolecular Resorcinarenyl Capsules, Inclusion Complex Formation and Organic Reactions in Nanoconfined Space, M Steinmetz and D Sémeril, MOLECULES, 30, 2549 (2025). (DOI: 10.3390/molecules30122549) (abstract)
Molecular simulations of the gas permeance of non-polar molecules through the BTESE-derived membranes, DL Jin and T Zhang and MA Xiong and XX Ren and M Guo and Y Pan and J Zhong, SEPARATION AND PURIFICATION TECHNOLOGY, 376, 133717 (2025). (DOI: 10.1016/j.seppur.2025.133717) (abstract)
Recent outcomes in time-dependent driven polymer translocation: A brief review, A Sainz-Agost and F Falo and A Fiasconaro, CHAOS SOLITONS & FRACTALS, 199, 116579 (2025). (DOI: 10.1016/j.chaos.2025.116579) (abstract)
Structure and ionic dynamics of Mn- and Fe-based Ca-ion battery electrode materials from molecular simulations, R Panigrahi and BS Mallik, IONICS, 31, 8073-8084 (2025). (DOI: 10.1007/s11581-025-06457-0) (abstract)
Assessing the Role of Large Fullerenes as Potential Carriers of Infrared Emission Plateaus, A Ricca and E Peeters and J Cami, ASTROPHYSICAL JOURNAL, 986, 77 (2025). (DOI: 10.3847/1538-4357/adda2d) (abstract)
In Silico Study of Ionizable Lipid Nanoparticles Using the SPICA Force Field, AP Singh and H Tanaka and Y Miyazaki and S Nagano and W Shinoda, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 6226-6238 (2025). (DOI: 10.1021/acs.jctc.5c00498) (abstract)
Hydrogen Bond-Mediated Local Structure and Far-Infrared Vibrational Frequencies in Imidazolium-Based Ionic Liquid, P Nanthanasit and M Armstrong and N Chattrapiban and M Jitvisate and P Nimmanpipug and S Rimjaem, CHEMPHYSCHEM, 26 (2025). (DOI: 10.1002/cphc.202500093) (abstract)
Toward Chemical Accuracy in Biomolecular Simulations through Data- Driven Many-Body Potentials: I. Polyalanine in the Gas Phase, RH Zhou and EF Bull-Vulpe and YH Pan and F Paesani, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 6194-6212 (2025). (DOI: 10.1021/acs.jctc.5c00474) (abstract)
Impact Behavior in T-carbon Nanostructures: A Molecular Dynamics Study, RH Zhou and CJ Huang and MS Wu, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 17, 2550050 (2025). (DOI: 10.1142/S1758825125500504) (abstract)
Mechanism of the Effect of Al Nanoparticles on n-Decane Cracking: An Experimental and ReaxFF Simulation Study, YH Li and HZ Han and ZX Xu and W Luo, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 11851-11867 (2025). (DOI: 10.1021/acs.iecr.5c01160) (abstract)
Inhibited Hydrolysis of 4-(N,N-Dimethylamino)aryl Imines in a Weak Acid by Supramolecular Encapsulation inside Cucurbit7uril, KJ Shi and N Vasconez and SA Corcelli and BD Smith, JOURNAL OF ORGANIC CHEMISTRY, 90, 8309-8318 (2025). (DOI: 10.1021/acs.joc.5c00774) (abstract)
How phonon coherence develops and contributes to heat conduction in periodic and aperiodic superlattices, T Maranets and Y Wang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 217, 110018 (2025). (DOI: 10.1016/j.ijthermalsci.2025.110018) (abstract)
Ion Migration and Dopant Effects in the Gamma-CsPbI3 Perovskite Photovoltaic Material: Atomistic Insights through Ab Initio and Machine Learning Methods, AN Arber and FC Mocanu and MS Islam, CHEMISTRY OF MATERIALS, 37, 4416-4424 (2025). (DOI: 10.1021/acs.chemmater.5c00503) (abstract)
High strain rate compressive deformation behavior of nickel microparticles, B Bellón and LK Bhaskar and T Brink and R Aymerich- Armengol and D Sonawane and D Chatain and G Dehm and R Ramachandramoorthy, MATERIALS TODAY, 87, 90-102 (2025). (DOI: 10.1016/j.mattod.2025.05.014) (abstract)
Molecular dynamics-Driven innovation in lateral flow immunoassay technology: Principles, methods, and applications, PY Tan and XZ Liang and J Yin and Y Wang and YL Li and XM Yang and B Zhang and HP Zhang, JOURNAL OF MICROBIOLOGICAL METHODS, 236, 107156 (2025). (DOI: 10.1016/j.mimet.2025.107156) (abstract)
The temperature-dependent thermal conductivity of pressure-sintered graphene-ceramic matrix composites, K Zhao and C Li and YT Zhao and LA Yang and Y Su, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 300, 110452 (2025). (DOI: 10.1016/j.ijmecsci.2025.110452) (abstract)
Designing all-vitrimer nanocomposites to combine low energy consumption, mechanical robust and recyclability, HH Zhao and ZY Li and SQ Zhan and JJ Qu and TK Yue and GG Zhang and WF Zhang and J Liu and LQ Zhang, NANO ENERGY, 142, 111215 (2025). (DOI: 10.1016/j.nanoen.2025.111215) (abstract)
Molecular dynamics simulations of delayed Ostwald ripening during Ni catalyst growth on complex topological SiO2 substrates, ZL Luo and HA Yang and S Wang and YZ Tang and Y He and BY Cao, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 724, 137347 (2025). (DOI: 10.1016/j.colsurfa.2025.137347) (abstract)
Anisotropic ferroelectric switching dynamics in multilayer α-In2Se3 from deep potential molecular dynamics, MZ Dai and R He and Y Zheng and X Luo, PHYSICAL REVIEW B, 111, 224105 (2025). (DOI: 10.1103/j7t5-1t4c) (abstract)
Comparative Study of Water Flow in Nanopores with Different Quartz
Sensing diclofenac with DNA aptamers: an atomistic picture from molecular modelling, L Bonnant and A Bonardi and A Ottochian and A Mamadou and REN Njogu and C Slim and S Griveau and F Labat and I Ciofini and M Turelli, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 14572-14588 (2025). (DOI: 10.1039/d5cp01353d) (abstract)
Cooperative low-and high-frequency phonon dissipation in Penta-PdSe2: A key to structural superlubricity, MZ Wang and GL Ru and SB Cui and SS Xu and XQ Liu and WH Qi, SURFACES AND INTERFACES, 71, 106888 (2025). (DOI: 10.1016/j.surfin.2025.106888) (abstract)
Prediction of the mechanical properties of graphene/copper nanocomposites using machine learning and molecular dynamics simulations, TH Gao and L Chen and B Wang and YT Liu and Y Ma and YC Liang, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 235701 (2025). (DOI: 10.1088/1361-648X/add2c2) (abstract)
Molecular Dynamics Simulated In Situ Electron Backscatter Diffraction for Investigating Deformation Mechanisms in Polycrystalline Magnesium, BJ Lv and JJ Lv, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 34, 30071-30085 (2025). (DOI: 10.1007/s11665-025-11460-7) (abstract)
Effects of Fluorinated Additives in Molten Salt Electrolytes for Calcium Batteries, C Cruz and P Johansson, BATTERIES & SUPERCAPS, 8, e202500239 (2025). (DOI: 10.1002/batt.202500239) (abstract)
Coupled electromigration-nanoindentation study on dislocation nucleation in SrTiO3, C Okafor and A Sayyadi-Shahraki and S Bruns and T Frömling and P Hirel and P Carrez and K Durst and XF Fang, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 108 (2025). (DOI: 10.1111/jace.70015) (abstract)
Congruity of Butyl Butyrate and Limonene as Potential Blends to Produce Green and Sustainable Aviation Fuels, SF Elahi and S Prasad and MA Haider and M Gupta and E Ahmad, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 70, 2713-2726 (2025). (DOI: 10.1021/acs.jced.5c00131) (abstract)
Multiscale characterization of nanomechanical behavior and dislocation mechanisms in Cantor CrMnFeCoNi HEA using 3D EBSD and atomistic modeling, MA Strózyk and FJ Domínguez-Gutiérrez and K Mulewska and I Józwik, ULTRAMICROSCOPY, 276, 114184 (2025). (DOI: 10.1016/j.ultramic.2025.114184) (abstract)
The effect of shock velocity and defects on laser shock peening of single crystal copper: A molecular dynamics research, YY Wang and XB Jing and ZZ Kuai and B Liu, MATERIALS TODAY COMMUNICATIONS, 47, 112982 (2025). (DOI: 10.1016/j.mtcomm.2025.112982) (abstract)
Interfacial atomistic reactive mechanisms of magnesium batteries, CL Gao and WY Zhao and YQ Gong and YL Chen and LM Cai and XW Yang and MH Yang, ENERGY STORAGE MATERIALS, 80, 104361 (2025). (DOI: 10.1016/j.ensm.2025.104361) (abstract)
POLAR SHIFT: Charge carrier polarization energies in organic electronic materials, K Kaklamanis and DG Papageorgiou, COMPUTER PHYSICS COMMUNICATIONS, 315, 109700 (2025). (DOI: 10.1016/j.cpc.2025.109700) (abstract)
A Bipolar Solvent Molecule Design for Wide-Temperature High-Voltage Lithium Metal Batteries, WJ Yang and JF Cai and CR Xu and AY Chen and YG Wang and Y Shi and P He and HS Zhou, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202505285) (abstract)
Million-Atom Simulation of the Set Process in Phase Change Memories at the Real Device Scale, O Abou El Kheir and M Bernasconi, ADVANCED ELECTRONIC MATERIALS, 11 (2025). (DOI: 10.1002/aelm.202500110) (abstract)
Structure and Strain Field of Surface Dislocations on Gold Determined by Surface X-Ray Diffraction, V Repain and J Durinck and Y Garreau and A Coati and Y Girard and S Rousset and C Coupeau and A Bellec, PHYSICAL REVIEW LETTERS, 134, 236201 (2025). (DOI: 10.1103/PhysRevLett.134.236201) (abstract)
Unblocking "pinned" Li+ ions in novel KTiOPO4-structured LiVPO4F enables superior energy storage performance, AV Ivanov and AS Burov and SD Shraer and ND Luchinin and DA Aksyonov and SS Fedotov, JOURNAL OF MATERIALS CHEMISTRY A, 13, 22621-22636 (2025). (DOI: 10.1039/d5ta01871d) (abstract)
The migration of Σ3112 incoherent twin boundary step in face-centered cubic metals under uniaxial loading, TT He and HX Xie and GH Lu and J Wang, APPLIED PHYSICS LETTERS, 126, 231903 (2025). (DOI: 10.1063/5.0267644) (abstract)
From Grotthuss Transfer to Conductivity: Machine Learning Molecular Dynamics of Aqueous KOH, VJ Lagerweij and S Bougueroua and P Habibi and P Dey and MP Gaigeot and OA Moultos and TJH Vlugt, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 6093-6099 (2025). (DOI: 10.1021/acs.jpcb.5c03199) (abstract)
ReaxFF molecular dynamics of chemical reaction mechanism of SiC crystal with alcoholic additives in CMP, L He and J Li and C Tang and K Chen and LT Yang and JL Si, COMPUTATIONAL MATERIALS SCIENCE, 258, 114026 (2025). (DOI: 10.1016/j.commatsci.2025.114026) (abstract)
Nanoscale defect formation in fcc Ni and low-Fe content NixFe1-x single crystals induced by self-ion irradiation, E Wyszkowska and C Mieszczynski and A Aligayev and A Azarov and W Chrominski and D Kalita and A Kosinska and FJ Dominguez-Gutierrez and L Kurpaska and I Jozwik and J Jagielski, NANOSCALE, 17, 15841-15855 (2025). (DOI: 10.1039/d5nr00117j) (abstract)
Intelligent optimization and inventory control of deteriorating items: an overview, P Singh and M Jain, KNOWLEDGE AND INFORMATION SYSTEMS, 67, 8335-8375 (2025). (DOI: 10.1007/s10115-025-02481-8) (abstract)
Challenging the Positive Role of Calcium Ions in Pyrite Flocculation: Evidence of Adverse Effects from Acrylamide Flocculant Adsorption Studies and Molecular Simulations, A Mabudi and R Ahmadi, ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING, 50, 20803-20823 (2025). (DOI: 10.1007/s13369-025-10343-2) (abstract)
Multiscale modelling of corrosion-induced intergranular strain in iron under alkaline conditions, V Jamebozorgi and K Rasim and C Schröder, COMPUTATIONAL MATERIALS SCIENCE, 258, 114016 (2025). (DOI: 10.1016/j.commatsci.2025.114016) (abstract)
Erosion behaviors of silicon carbide at micro-nano scales under atomic oxygen exposure, H Ren and YS Qiu and Q Zhou and HF Ye and HY Han and YG Zheng, JOURNAL OF MATERIALS CHEMISTRY A, 13, 22946-22961 (2025). (DOI: 10.1039/d5ta01613d) (abstract)
Dislocation-Grain Boundary Interaction Dataset for FCC Cu, K Dang and S Suresh and A Mishra and I Chesser and N Mathew and EM Kober and S Fensin, SCIENTIFIC DATA, 12, 955 (2025). (DOI: 10.1038/s41597-025-05256-6) (abstract)
Unsupervised tracking of local and collective defects dynamics in metals under deformation, M Perrone and M Cioni and M Delle Piane and GM Pavan, JOURNAL OF CHEMICAL PHYSICS, 162, 214507 (2025). (DOI: 10.1063/5.0265378) (abstract)
Fast probe of hydrogen molecules binding on alpha-iron surface via a machine-learning method and high-throughput molecular dynamics simulations, X Li and M Xu and TS Zheng and C Sun and XY Lan and J Hu and ZC Yu, MATERIALS TODAY COMMUNICATIONS, 47, 113019 (2025). (DOI: 10.1016/j.mtcomm.2025.113019) (abstract)
Bauschinger effect in nano-grinding of 3C-SiC: A molecular dynamics study, XY Zhao and YQ Tang and KY Chen and YK Cai and XL Liang and ZQ Liu and DY Li, WEAR, 571, 205847 (2025). (DOI: 10.1016/j.wear.2025.205847) (abstract)
Solvent-induced transformations of assemblies of structured ionizable block co-polymers, M Senanayake and S Wijesinghe and SS Mohottalalage and C Kosgallana and LL He and CL Willis and D Perahia, JOURNAL OF CHEMICAL PHYSICS, 162, 214904 (2025). (DOI: 10.1063/5.0260866) (abstract)
Cascade at local yield strain for silica and metallic glass, N Pingua and H Rautela and R Chatterjee and S Karmakar and P Chaudhuri and S Sengupta, JOURNAL OF CHEMICAL PHYSICS, 162, 214504 (2025). (DOI: 10.1063/5.0268111) (abstract)
Top-down optimization of aqueous electrolyte force fields to model chemical potentials and solubilities, PB Baron and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 162, 214112 (2025). (DOI: 10.1063/5.0272640) (abstract)
A novel nanoscale wear model in gaseous environment coupling the interfacial-bond formation and gas adsorption, PF Shi and M Kubo and Y Wang, WEAR, 571, 205799 (2025). (DOI: 10.1016/j.wear.2025.205799) (abstract)
Influences of the ambient humidity and temperature on the material removal and wear behaviors on the soft-brittle KDP optics lithographed by the AFM probes, G Chen and J Cheng and LJ Zhao and MJ Chen and WY Ding and HQ Lei and Q Liu, WEAR, 571, 205826 (2025). (DOI: 10.1016/j.wear.2025.205826) (abstract)
Deciphering the role of water in ethanol uptake within PIM-1 membranes, M Mahmud and B Van der Bruggen and F Artzner and A Ghoufi and A Szymczyk, JOURNAL OF MEMBRANE SCIENCE, 733, 124314 (2025). (DOI: 10.1016/j.memsci.2025.124314) (abstract)
Temperature-dependent microwave dielectric permittivity in wurtzite AlN/6H-SiC heterostructures from deep potential molecular dynamics simulations, NB Li and K Xue and YQ Huo and XJ Teng and J Zou and G Liu and L Zhang and LJ Zhou, JOURNAL OF APPLIED PHYSICS, 137, 215101 (2025). (DOI: 10.1063/5.0267174) (abstract)
The description of wear mechanism for diamond cutting tool with a new diamond model on gold substrate, DX Zhou and Q Shen and XL Zhang and P Wang and AM Nie and HT Wang, DIAMOND AND RELATED MATERIALS, 157, 112526 (2025). (DOI: 10.1016/j.diamond.2025.112526) (abstract)
A novel perspective of contact-area-dependent adhesive wear mechanism of metals and the theoretical predictions, DK Zhang and CLY Liu and CT Liu and HJ Xu and PF Shi and C Xiao and W Wang and Y Wang, WEAR, 571, 205864 (2025). (DOI: 10.1016/j.wear.2025.205864) (abstract)
Unveiling the microscopic origin of anomalous thermal conductivity in amorphous carbon, ZT Zhang and J Luo and HA Wu and H Ma and YB Zhu, SCIENCE ADVANCES, 11, eadx5007 (2025). (DOI: 10.1126/sciadv.adx5007) (abstract)
Evolution of Mechanical Properties of Single-Crystal Silicon Carbide under Atomic Oxygen Erosion, H Ren and YS Qiu and HF Ye and JJ Zhang and KJ Han and YG Zheng, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 11192-11210 (2025). (DOI: 10.1021/acs.jpcc.5c02520) (abstract)
Smart Reaction Templating: A Graph-Based Method for Automated Molecular Dynamics Input Generation, J Konrad and R Meissner, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 65, 6038-6047 (2025). (DOI: 10.1021/acs.jcim.5c00445) (abstract)
Molecular Dynamics Simulation Study on the SiO2-H2O System: New Insights on Water Dissolution Mechanisms in Melts, B Peng and GJ Guo and KZ Qin and ZS Chang and C Zheng and W Tang, ACS EARTH AND SPACE CHEMISTRY, 9, 1299-1309 (2025). (DOI: 10.1021/acsearthspacechem.4c00305) (abstract)
Influence of Ester Functionalization on Crystallization and Melting of Polyethylene: Insights from Coarse-Grained Modeling, A Suhail and AM Anik and NA Mahadas and XM Li and CB Tang and O Kuksenok, ACS APPLIED POLYMER MATERIALS, 7, 7976-7987 (2025). (DOI: 10.1021/acsapm.5c00997) (abstract)
Chaos-based Swarm Intelligence Algorithms for Optimal Design of Truss Structures, A Kaveh and H Yousefpoor, PERIODICA POLYTECHNICA-CIVIL ENGINEERING, 69, 884-903 (2025). (DOI: 10.3311/PPci.40467) (abstract)
Unveiling hydrogen chemical states in supersaturated amorphous alumina via machine learning-driven atomistic modeling, S Gramatte and O Politano and N Jakse and C Cancellieri and I Utke and LPH Jeurgens and V Turlo, NPJ COMPUTATIONAL MATERIALS, 11, 170 (2025). (DOI: 10.1038/s41524-025-01676-5) (abstract)
Atomistic studies of helium trapping and diffusion at Ni-graphene interfaces, H Huang and XX Ge and X Yu and YX Jiang and Q Peng, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 497 (2025). (DOI: 10.1140/epjp/s13360-025-06447-1) (abstract)
Critical role of water adsorption in the design of reverse osmosis membranes for simultaneous boron removal and salt rejection: insights from molecular simulations, YM Huang and MY Huang and Q Lyu and LC Lin, SEPARATION AND PURIFICATION TECHNOLOGY, 375, 133739 (2025). (DOI: 10.1016/j.seppur.2025.133739) (abstract)
Formation behavior of single-walled carbon nanotube end-caps at high temperatures: A combined ReaxFF MD with DFT study, FC Hou and XH Wu and ZC Lin and JB Chang and X Ma and T Fang and J Sun and L Song, COMPUTATIONAL MATERIALS SCIENCE, 258, 114025 (2025). (DOI: 10.1016/j.commatsci.2025.114025) (abstract)
Recent Developments in DFTB plus , a Software Package for Efficient Atomistic Quantum Mechanical Simulations, B Hourahine and M Berdakin and JA Bich and FP Bonafé and C Camacho and Q Cui and MY Deshaye and GD Mirón and S Ehlert and M Elstner and T Frauenheim and N Goldman and RAG León and T van der Heide and S Irle and T Kowalczyk and T Kubar and IS Lee and CR Lien-Medrano and A Maryewski and T Melson and SK Min and T Niehaus and AMN Niklasson and A Pecchia and K Reuter and CG Sánchez and C Scheurer and MA Sentef and PV Stishenko and VQ Vuong and B Aradi, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 5373-5390 (2025). (DOI: 10.1021/acs.jpca.5c01146) (abstract)
Molecular dynamics simulations of hydrogen storage in various subsurface sandstone aquifers, TC Huo and XF Li and C Yan and ZC Yan and H Huang and ML Chang and L Zhu, APPLIED SURFACE SCIENCE, 708, 163693 (2025). (DOI: 10.1016/j.apsusc.2025.163693) (abstract)
A follow-spot-like model for dynamic dislocation Studies: Application to <111> screw dislocations in B2-NiAl, ZJ Wei and BL Lü and JH Wu and TX Li and XD Sun and ZZ Liu and JB Shang and C Zhao, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 941, 148609 (2025). (DOI: 10.1016/j.msea.2025.148609) (abstract)
Reaction Pathway Analysis of Methane and Propylene Cracking: A Reactive Force Field Simulation Approach, W Yang and YQ Hong and YP Du and Z Dai and GY Cui and G Chen and DB Xing and YL Ma and L Liang and HY Cui, MATERIALS, 18, 2672 (2025). (DOI: 10.3390/ma18122672) (abstract)
Optimizing Vehicle Placement in the Residual Spaces of Unmarked Parking Areas: A Comparative Study of Heuristic Methods, M Hüsrevoglu and A Janowski and AE Karkinli, APPLIED SCIENCES-BASEL, 15, 6416 (2025). (DOI: 10.3390/app15126416) (abstract)
The current and emerging immunotherapy paradigm in small-cell lung cancer, K Qin and CM Gay and LA Byers and JJ Zhang, NATURE CANCER, 6, 954-966 (2025). (DOI: 10.1038/s43018-025-00992-5) (abstract)
Molecular kinetic modelling of nanoscale confined flows, BC Shan and M Torrilhon and ZL Guo and YH Zhang, JOURNAL OF FLUID MECHANICS, 1012, A20 (2025). (DOI: 10.1017/jfm.2025.10204) (abstract)
Impact of Interaction Potential on the Melting Temperature and Structural Characteristics of Nickel: A Molecular Dynamics Simulation Study, MV Dung and DN Trong and S Talu, NANO (2025). (DOI: 10.1142/S1793292025500791) (abstract)
From Nonclassical to Classical: Crystallization Seeds Reshape Nucleation Mechanisms, C Chu-Jon and E Martinez and AA Bertolazzo and A Koneru and SKRS Sankaranarayanan and JD Rimer and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 20456-20465 (2025). (DOI: 10.1021/jacs.5c02580) (abstract)
Variations of the Depletion Zones around Inclusions Explain the Complexity of Brush-Induced Depletion Interactions, D Yong and JW Yu and BY Ha and C Hyeon, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 6161-6173 (2025). (DOI: 10.1021/acs.jctc.5c00334) (abstract)
Force-Field Optimization by End-to-End Differentiable Atomistic Simulation, AS Gangan and ED Cubuk and SS Schoenholz and M Bauchy and NMA Krishnan, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 5867-5879 (2025). (DOI: 10.1021/acs.jctc.4c01784) (abstract)
One-Step Production of Isoalkane-Rich Sustainable Aviation Fuel Fractions via Catalytic Pyrolysis of Low-Density Polyethylene over Y-Type Zeolite, HB Tang and M Li and DZ Chen and MH Tahir and LJ Yin and KZ Qian and YH Feng and YY Hu, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 13, 8761-8772 (2025). (DOI: 10.1021/acssuschemeng.5c02722) (abstract)
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Atomic-scale insights into the frictional wear behaviour of nickel- based single-crystal high-temperature alloys in the γ/Laves phase, ZX Zhu and J Li and M Zheng and Q Lu and WH Chen and XC Wei and B Song, MOLECULAR SIMULATION, 51, 624-638 (2025). (DOI: 10.1080/08927022.2025.2512820) (abstract)
Large-scale reactive molecular dynamics research on pyrolysis mechanics of spiro4.5decane, JH Guo and CH Yang and YT Wang and GZ Liu, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 191, 107208 (2025). (DOI: 10.1016/j.jaap.2025.107208) (abstract)
Large scale polymer toughening of two-dimensional materials revealed by in situ TEM fracture tests and multiscale simulations, Y Zhang and CY Li and X Zhang and JG Wen and A Sumant and A Strachan and HD Espinosa, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 114, 105748 (2025). (DOI: 10.1016/j.euromechsol.2025.105748) (abstract)
An ab-initio deep neural network potential to study the effect of density on the thermal decomposition mechanism of RDX, ZY Chen and HX Liu and YH Ma and FJ Shang and MH Lv and DN Song and SH Yin and JY Liu, CHEMICAL PHYSICS LETTERS, 876, 142222 (2025). (DOI: 10.1016/j.cplett.2025.142222) (abstract)
Protein-based QM-CGMM, Y Sun, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 140, 109081 (2025). (DOI: 10.1016/j.jmgm.2025.109081) (abstract)
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A disordered linker in the Polycomb protein Polyhomeotic tunes phase separation and oligomerization, TM Gemeinhardt and RM Regy and TM Phan and N Pal and J Sharma and O Senkovich and AJ Mendiola and HJ Ledterman and A Henrickson and D Lopes and U Kapoor and A Bihani and D Sihou and YC Kim and D Jeruzalmi and B Demeler and CA Kim and J Mittal and NJ Francis, MOLECULAR CELL, 85, 2128-2146 (2025). (DOI: 10.1016/j.molcel.2025.05.008) (abstract)
Structure and properties of thaumasite and its aqueous interfaces revealed by molecular dynamics simulations, EV Tararushkin and GS Smirnov and ND Kondratyuk and AG Kalinichev, CEMENT AND CONCRETE RESEARCH, 197, 107944 (2025). (DOI: 10.1016/j.cemconres.2025.107944) (abstract)
Emergence of Intermediate Range Order in Jammed Packings, JM Monti and I Srivastava and LE Silbert and AP Santos and JT Clemmer and JB Lechman and GS Grest, PHYSICAL REVIEW LETTERS, 134, 228201 (2025). (DOI: 10.1103/PhysRevLett.134.228201) (abstract)
Effects of high-pressure hydrogen exposure on filler-elastomer adhesion, MA Wilson and IS Winter and AL Frischknecht, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 144, 19-29 (2025). (DOI: 10.1016/j.ijhydene.2025.05.084) (abstract)
Research on thermal transport mechanism of amorphous hafnia based on quasi-harmonic Green-Kubo theory combined with hydrodynamic extrapolation method, XF Zhu and JS Sun and YC Xiong and SH Li and XJ Liu, ACTA PHYSICA SINICA, 74, 116302 (2025). (DOI: 10.7498/aps.74.20250350) (abstract)
Discontinuous shear thickening in dry granular materials induced by non-Coulombian friction, D Dumont and FM Rocha and M Nicolas and O Pouliquen, PHYSICAL REVIEW FLUIDS, 10, 064302 (2025). (DOI: 10.1103/PhysRevFluids.10.064302) (abstract)
Collapsing Carbon Nanotube Enhances Its Phonon Transport, TC Yu and MA Haque and D Baran and HY Li and WL Ong, SMALL METHODS, 9 (2025). (DOI: 10.1002/smtd.202401662) (abstract)
Reactive Potential for the Simulation of Active Brazing of a Ceramic- Metal Interface, E Rothchild and DM van Duin and M Kowalik and I Winter and A Grillet and ACT van Duin and M Chandross, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 11051-11058 (2025). (DOI: 10.1021/acs.jpcc.5c00228) (abstract)
Molecular dynamics study of nitrate adsorption from aqueous solutions using activated carbon modified with Fe2O3 nanoparticles: The impact of Fe2O3 nanoparticles, KS Borazjani and S Rezaee and H Sharififard and M Bonyadi, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 487 (2025). (DOI: 10.1140/epjp/s13360-025-06433-7) (abstract)
First principles calculations of electronic structure and optical properties for radiation-induced oxygen related defects in silica glass, DL Cai and SL Dong and H Liu and XD Zhang, JOURNAL OF NON- CRYSTALLINE SOLIDS, 666, 123665 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123665) (abstract)
Path-integral molecular dynamics predictions of H isotope fractionation between brucite and water at elevated temperatures and pressures, CH Gao and Y Liu, GEOCHIMICA ET COSMOCHIMICA ACTA, 401, 1-16 (2025). (DOI: 10.1016/j.gca.2025.05.032) (abstract)
A new generation of functional desalted carbon and nitrogen membrane with photocatalytic and adsorption properties, T Xu and JL Wang and XH Yu and YT Niu and HQ Li and YZ Wu and M Li and J Rong, COMPUTATIONAL MATERIALS SCIENCE, 258, 114014 (2025). (DOI: 10.1016/j.commatsci.2025.114014) (abstract)
Influence of Si buffer layer on the crystal quality of SiGe films in Ge/Si/SiGe heterostructures: A molecular dynamics investigation, JN Xie and T Lin and CL Wang, SURFACE SCIENCE, 761, 122790 (2025). (DOI: 10.1016/j.susc.2025.122790) (abstract)
The Fe-Ni phase diagram and the Earth's inner core structure, LR Wei and ZP Wu and KM Ho and RM Wentzcovitch and Y Sun, SCIENCE ADVANCES, 11, eadu1998 (2025). (DOI: 10.1126/sciadv.adu1998) (abstract)
Deciphering co-ion and counterion transport in polyamide desalination membranes reveals ion selectivity mechanisms, Y Guo and JL He and JW Zhang and M Sheng and ZW Wang and M Elimelech and L Wang, SCIENCE ADVANCES, 11, eadu8302 (2025). (DOI: 10.1126/sciadv.adu8302) (abstract)
Plastic deformation of Mg17Al12 at 25-250 °C-properties and dislocation mechanisms, M Freund and ZC Xie and M Kolb and PL Sun and M Hans and JM Wheeler and S Korte-Kerzel, MATERIALS & DESIGN, 255, 114151 (2025). (DOI: 10.1016/j.matdes.2025.114151) (abstract)
Multiscale modeling of grain boundary-mediated damping capacities in polycrystalline metals, XF Wang and S Qian and JH Shen and YF Ni and HX Chen and XL Yang and SD Feng and FJ Meng and XQ Shi and Y Gong and Q Tonga, ENGINEERING FRACTURE MECHANICS, 325, 111228 (2025). (DOI: 10.1016/j.engfracmech.2025.111228) (abstract)
Adsorption and diffusion of vapour-phase PFAS in montmorillonite and kaolinite: Effect of moisture content and chain length, Q Wang and R Xu and FS Zha and SY Liu and HX Yan, CHEMICAL ENGINEERING JOURNAL, 517, 164386 (2025). (DOI: 10.1016/j.cej.2025.164386) (abstract)
Computational Study on the Separation of Pentane Isomers in Functionalized UiO-66 Metal-Organic Frameworks, NA Pérez-Chávez and M Rafti and AG Albesa, SEPARATIONS, 12, 152 (2025). (DOI: 10.3390/separations12060152) (abstract)
Electromechanical coupled modulation of dislocation nucleationand annihilation in ferroelectric oxide films, GC Li and HH Wen and Y Zhang and H Jiang and JJ Huang and WP Zhu and Y Zheng, PHYSICAL REVIEW B, 111, 224101 (2025). (DOI: 10.1103/PhysRevB.111.224101) (abstract)
Machine learning accelerated interfacial fluxionality in Ni-supported metal nitride ammonia synthesis catalysts, P Roy and BC Bukowski, JOURNAL OF CATALYSIS, 450, 116224 (2025). (DOI: 10.1016/j.jcat.2025.116224) (abstract)
Controlling the Physical Properties in Hybrid Hydrogel Networks via Tunable Supramolecular Interactions, MGTA Rutten and C Raffaelli and MO Grillaud and R Bellan and WG Ellenbroek and PYW Dankers, MACROMOLECULES, 58, 6077-6087 (2025). (DOI: 10.1021/acs.macromol.5c00226) (abstract)
Spontaneous Curvature of Compressed Surfactant Monolayer Induces Capillary Pressure, HG Zhang and YB Zhou and S Chen and XR Zhang, LANGMUIR, 41, 14646-14655 (2025). (DOI: 10.1021/acs.langmuir.4c05202) (abstract)
Effect of Weakened Bond Covalence on the Electronic, Thermal, and Elastic Properties of Disordered Graphite Monofluorides, HC Zhao and JK Pu and MK Phuthi and C Eschler and YM Chiang and V Viswanathan, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 10731-10743 (2025). (DOI: 10.1021/acs.jpcc.5c02056) (abstract)
Hydration Contribution to the Solvation Free Energy of Water-Soluble Polymers, JA Clark and JF Douglas, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 6548-6560 (2025). (DOI: 10.1021/acs.jpcb.5c01009) (abstract)
Molecular streaming in a charged angstrom channel: a toy model, SY Luan and JJ Lu and YB Xie, JOURNAL OF FLUID MECHANICS, 1012, A9 (2025). (DOI: 10.1017/jfm.2025.10164) (abstract)
PolyPal: A Python Package for Molecular Dynamics Simulation of Amorphous Polymers, MC Warndorf and TM Swager and A Alexander-Katz, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 6151-6160 (2025). (DOI: 10.1021/acs.jctc.5c00254) (abstract)
Accurate Error Estimates and Optimal Parameter Selection in Ewald Summation for Dielectrically Confined Coulomb Systems, XZ Gao and Q Zhou and ZC Gan and JY Liang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 5890-5904 (2025). (DOI: 10.1021/acs.jctc.5c00438) (abstract)
Probing Rate-Dependent Liquid Shear Viscosity Using Combined Machine Learning and Nonequilibrium Molecular Dynamics, HY Gao and MH Zhu and J Ma and M Honecker and KX Li, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 5838-5844 (2025). (DOI: 10.1021/acs.jctc.5c00293) (abstract)
Thermodynamic insights into the self-assembly of zeolitic imidazolate frameworks from computer simulations, E Méndez and R Semino, CHEMICAL SCIENCE, 16, 11979-11988 (2025). (DOI: 10.1039/d5sc00807g) (abstract)
Surface melting-driven hydrogen absorption for high-pressure polyhydride synthesis, R Sato and LJ Conway and D Zhang and CJ Pickard and K Akagi and K Sau and H Li and SI Orimo, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2413480122 (2025). (DOI: 10.1073/pnas.2413480122) (abstract)
Aerosol Particle Diffusivity in the Free Molecule Regime, KS Karadima and DG Tsalikis and VG Mavrantzas and SE Pratsinis, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 5127-5136 (2025). (DOI: 10.1021/acs.jpca.5c00407) (abstract)
Predicting self-diffusion coefficients of light gases in supercritical carbon dioxide: A molecular dynamics method, TJ Zhang and BW Zhang and J Zhang and XR Rong and H Jin, JOURNAL OF SUPERCRITICAL FLUIDS, 225, 106664 (2025). (DOI: 10.1016/j.supflu.2025.106664) (abstract)
Decelerated lead-bismuth eutectic corrosion of FeCrAlTiMo coating by in situ proton irradiation, J Yang and JJ Yang, INTERMETALLICS, 184, 108849 (2025). (DOI: 10.1016/j.intermet.2025.108849) (abstract)
Misfit dislocation network and mechanical behaviour of Fe/TiN interface under uniaxial loading, L Zhang and SL Hu and GS Yan and WS Yu and SP Shen, COMPUTATIONAL MATERIALS SCIENCE, 257, 113977 (2025). (DOI: 10.1016/j.commatsci.2025.113977) (abstract)
Atomistic characterization of hydration-dependent fuel cell ionomer nanostructure: validation by vibrational spectroscopy, DJ Donnelly and MY Yang and N Dimakis and SS Jang and WA III Goddard and ES Smotkin, JOURNAL OF MATERIALS CHEMISTRY A, 13 (2025). (DOI: 10.1039/d5ta03973h) (abstract)
Size evolution of silver nanowires under thermal field and its application in nano-healing: A molecular dynamics study, Y Shu and H Wan and H Cao and CQ Gui and S Chen and DM Wang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 198, 109743 (2025). (DOI: 10.1016/j.mssp.2025.109743) (abstract)
Crystal growth and residual stress of α-Al2O3 film deposited on α-Cr2O3 template: Molecular dynamics study, YZ Luo and LJ Xian and G Xian and Q Hei and YH Wang and HY Fan, COMPUTATIONAL MATERIALS SCIENCE, 257, 113995 (2025). (DOI: 10.1016/j.commatsci.2025.113995) (abstract)
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Strain engineering of flat bands in buckled graphene superlattices, XY Yuan and ZC Zhang and SZ Zhu, PHYSICAL REVIEW B, 111, 235407 (2025). (DOI: 10.1103/PhysRevB.111.235407) (abstract)
Efficient calculations of impurity diffusivity in metals by linearized multi-band embedded atom method potentials, S Park and T Oda, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 13390-13402 (2025). (DOI: 10.1039/d5cp01224d) (abstract)
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Effects of Ultra-High Cooling Rates on the Tensile and Cyclic Stress- Strain Behavior of Nanoscale Solder Materials, S Fardin and MJ Moresalein and M Motalab and A Faiyad and R Paul, JOURNAL OF ELECTRONIC MATERIALS, 54, 6828-6846 (2025). (DOI: 10.1007/s11664-025-12048-6) (abstract)
Exploring charge accumulation mechanisms in graphite and aluminum-based hygrogenerators: experimental and theoretical perspectives, KS Moreira and TG Grison and YAS da Campo and E Lorenzett and DD de Vargas and TAL Burgo and MH Köhler, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 523 (2025). (DOI: 10.1007/s00339-025-08646-0) (abstract)
Exploring Optimal Design Spaces for Bistable Deployable Composite Booms: A Many-Objective Optimization Perspective, JB Bai and FY You and TW Liu and N Fantuzzi and JR Ge, AIAA JOURNAL, 63, 3737-3751 (2025). (DOI: 10.2514/1.J064409) (abstract)
Dynamic nanodomains dictate macroscopic properties in lead halide perovskites, M Dubajic and JR Neilson and J Klarbring and X Liang and SA Bird and KC Rule and JE Auckett and TA Selby and G Tumen-Ulzii and Y Lu and YK Jung and C Chosy and ZM Wei and Y Boeije and MV Zimmermann and A Pusch and LL Gu and XG Jia and QY Wu and JC Trowbridge and EM Mozur and A Minelli and N Roth and KWP Orr and AM Soufiani and S Kahmann and I Kabakova and JN Ding and TM Wu and GJ Conibeer and SP Bremner and MP Nielsen and A Walsh and SD Stranks, NATURE NANOTECHNOLOGY, 20, 755-763 (2025). (DOI: 10.1038/s41565-025-01917-0) (abstract)
Charging Dynamics and Diffusion of Ionic Liquids in Defective Graphite- Based Supercapacitors, XY Gong and Y Liu and SH Li and WL Ong and Z Cui and C Shao, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 10427-10437 (2025). (DOI: 10.1021/acs.jpcc.5c01549) (abstract)
Gravimetric, electrochemical, surface morphological, and simulation studies of the use of expired Meftal-P drug as a novel anti-corrosive coating material for steel in 0.5 M HCl, A Saxena and J Kaur and V Mutreja and KK Yadav and AJ Obaidullah and KP Katin and E Berdimurodov and DK Verma, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 471 (2025). (DOI: 10.1140/epjp/s13360-025-06434-6) (abstract)
Entropic pressure on a confined biological vesicle with surface tension, R Hassan and MZ Cai and A Vo and S Farokhirad and X Yan and F Ahmadpoor, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 202, 106193 (2025). (DOI: 10.1016/j.jmps.2025.106193) (abstract)
MSBack: Multiscale Backmapping of Highly Coarse-Grained Proteins Using Constrained Diffusion, C Waltmann and YH Wang and CX Yang and S Kim and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 6184-6193 (2025). (DOI: 10.1021/acs.jctc.5c00459) (abstract)
Study on the gasification mechanisms of key intermediates of oily sludge in supercritical water by ReaxFF-MD method, LH Li and P Peng and GY Wang and XJ Li and W Cao and ZJ Gong, ENERGY, 330, 136907 (2025). (DOI: 10.1016/j.energy.2025.136907) (abstract)
From coarse-grained molecular dynamics to machine learning: A comparative study of modeling techniques for predicting polycarbonate maximum stress from structural features, T Leelaprachakul and Y Umeno, COMPUTATIONAL MATERIALS SCIENCE, 257, 113971 (2025). (DOI: 10.1016/j.commatsci.2025.113971) (abstract)
An atomic insight into role of temperature and stress on acidic corrosion behaviour and mechanical property of polycrystalline Fe-based alloys, ZXY Wang and J Li and SH Xing and B Liu and Y Zhang and QH Fang, SURFACES AND INTERFACES, 70, 106799 (2025). (DOI: 10.1016/j.surfin.2025.106799) (abstract)
Unveiling TWIP and TRIP plasticity mechanisms in AlCoCuNi high entropy alloy through molecular dynamics, S Mohammadi and F Akhlaghi, MATERIALS LETTERS, 397, 138852 (2025). (DOI: 10.1016/j.matlet.2025.138852) (abstract)
Atomistic insights into enhancing wear resistance of Cu-Zr metallic glasses by topologically close-packed clusters, Y Zhou and YC Liang and YW Pu and SC Zhou and LL Zhou and Z Tian and Q Chen, APPLIED SURFACE SCIENCE, 709, 163691 (2025). (DOI: 10.1016/j.apsusc.2025.163691) (abstract)
In situ atomic-scale observation of diffusion-assisted pure sliding of coherent twin boundary in Pt, ZX Wang and J Teng and YZ Guo and CP Yang and Y Ma and ZP Li and HB Long and SC Mao and Z Zhang and X Yan and J Wang and LH Wang and XD Han, ACTA MATERIALIA, 295, 121188 (2025). (DOI: 10.1016/j.actamat.2025.121188) (abstract)
Long-range correlations under temperature gradients: A molecular dynamics study of simple fluids, H Nakano and K Yokota, PHYSICAL REVIEW E, 111, L063401 (2025). (DOI: 10.1103/PhysRevE.111.L063401) (abstract)
Insights into the structural features of crumpling graphene nanoribbons, YC Liao and L Chen and WJ Xia, NANOSCALE, 17, 15493-15504 (2025). (DOI: 10.1039/d5nr00805k) (abstract)
Microstructural evolution and phase transitions in porous Ta/Cu alloys under high strain rates, A Malti and P Rashidfar and A Kardani and A Montazeri, SCIENTIFIC REPORTS, 15, 19291 (2025). (DOI: 10.1038/s41598-025-02831-0) (abstract)
Mechanical amorphization drives fragmentation in a nanocrystalline Ni, ZF Li and H Li and L Zhao and LL Ma and S Han and HX Zong and JS Lian and XZ Liao and G Sha and XD Ding and J Sun, SCRIPTA MATERIALIA, 266, 116798 (2025). (DOI: 10.1016/j.scriptamat.2025.116798) (abstract)
Surface acoustic waves and lattice vibrations in two-dimensional Ti3C2Tx (T=O, F) MXene films, P Hamilton and R Kalia and R Wixom and R Dingreville, PHYSICAL REVIEW B, 111, 214103 (2025). (DOI: 10.1103/PhysRevB.111.214103) (abstract)
Microbead Encapsulation for Protection of Electronic Components, JR Hill and A Chen and N Wilson and C Boll and M O'Bannon and D Trentman, JOURNAL OF ELECTRONIC PACKAGING, 147, 021007 (2025). (DOI: 10.1115/1.4067650) (abstract)
Influence of Radial Variations in Biochemical Concentrations in Collagen Type and Water on Mechanical Stability of Annulus Fibrosus' Collagen-Hyaluronan Interfaces at Nanoscale: A Molecular Dynamics Investigation, S Bhattacharya and DK Dubey, JOURNAL OF BIOMECHANICAL ENGINEERING-TRANSACTIONS OF THE ASME, 147, 061001 (2025). (DOI: 10.1115/1.4068261) (abstract)
CuZr metallic glasses under tensile cyclic loading: inspection of Z cluster networks, N Amigo, PHYSICA SCRIPTA, 100, 065921 (2025). (DOI: 10.1088/1402-4896/add38c) (abstract)
Investigating the atomic-level mechanisms of negative thermal expansion in Zn(CN)2 using machine learning-enabled molecular dynamics, GY Shi and ZC Zhong and YH Su and R He and C Zhang, PHYSICA SCRIPTA, 100, 066002 (2025). (DOI: 10.1088/1402-4896/add399) (abstract)
Investigation of the impact of Ti doping on graphene in the structural resistance of copper-graphene nanolayer composites using molecular dynamics (MD) simulations, FM Mohammadabadi and B Azadegan and J Baedi and E Koushki and M Amini, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 452 (2025). (DOI: 10.1007/s00339-025-08547-2) (abstract)
Formation of triclusters in silica melt under high pressure, S Hayafune and T Sakamaki and H Ichikawa and Y Onodera and S Kohara and A Suzuki, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 133, 242-245 (2025). (DOI: 10.2109/jcersj2.25042) (abstract)
Investigation of the amorphous structure and hydrogen-induced mechanical behavior in V-Al alloys, N Amigo and P Leiva-Paves, PHYSICA SCRIPTA, 100, 065981 (2025). (DOI: 10.1088/1402-4896/add9f0) (abstract)
Light-Fueled In-Operando Shape Reconfiguration, Fixation, and Recovery of Magnetically Actuated Microtextured Covalent Adaptable Networks, Y Yoon and H Moon and W Cho and D Lee and S Jeong and JJ Wie and CB Kim, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202503161) (abstract)
A Survey on Evolutionary Computation-Based Drug Discovery, QY Yu and QZ Lin and JK Ji and W Zhou and S He and ZX Zhu and KC Tan, IEEE TRANSACTIONS ON EVOLUTIONARY COMPUTATION, 29, 676-696 (2025). (DOI: 10.1109/TEVC.2024.3382145) (abstract)
Extrudable vitrimeric elastomer enabled by interfacial stress amplification of multiphase network, JL Chen and SJ Yu and SW Wu and ZH Tang and BC Guo and LQ Zhang, SCIENCE CHINA-MATERIALS, 68, 2032-2043 (2025). (DOI: 10.1007/s40843-025-3337-2) (abstract)
Inherent structural descriptors via machine learning, E Telari and A Tinti and M Settem and C Guardiani and LK Kunche and M Rees and H Hoddinott and M Dearg and B von Issendorff and G Held and TJA Slater and RE Palmer and L Maragliano and R Ferrando and A Giacomello, REPORTS ON PROGRESS IN PHYSICS, 88, 068002 (2025). (DOI: 10.1088/1361-6633/add95b) (abstract)
Al-Cu wafer-level bonding microscopic mechanism and its strength study, YQ Ren and YX Wang and BH Lin and HY Li and ZK Wang and BQ Xu and QW Xu and YP Zheng and ZJ Qi and W Shen and Y Liu and Y Cai and CL Sun, JAPANESE JOURNAL OF APPLIED PHYSICS, 64, 065503 (2025). (DOI: 10.35848/1347-4065/adde06) (abstract)
Molecular dynamics simulations of the lattice thermal conductivity of Cu-Ni alloys, XP Wei and X Li and YL Zhang, AIP ADVANCES, 15, 065021 (2025). (DOI: 10.1063/5.0259893) (abstract)
Synergistic effects in betaine based binary surfactant at water/oil interface: Insights from molecular dynamics simulations, XS Wang and YW Zhu and J Xia and L Zhang and K Zhang and CX Shi and RJ Wang and LY Wang and RM Liu and ZP Xu and L Zhang and C Tang, AIP ADVANCES, 15, 065019 (2025). (DOI: 10.1063/5.0275523) (abstract)
Mechanical properties of Al2O3/FeCo interface under magnetic field: A molecular dynamics study, C Wang and HJ Su and X Li and W Ren and YL Li, CHINESE JOURNAL OF CHEMICAL PHYSICS, 38, 323-333 (2025). (DOI: 10.1063/1674-0068/cjcp2404058) (abstract)
Single-Dislocation Phonons: Atomic-Scale Measurement and Their Thermal Properties, YH Li and B Han and XL Yang and RL Mao and FC Liu and RC Shi and RS Qi and XR Hao and N Li and BY Liu and XM Li and JL Du and J Chen and W Li and P Gao, CHINESE PHYSICS LETTERS, 42, 066302 (2025). (DOI: 10.1088/0256-307X/42/6/066302) (abstract)
Asymmetric transport and anomalous diffusion of ions in charged narrow carbon nanotubes, YJ Wang and JJ Wang and M Xu and JG Chen, EPL, 150, 57001 (2025). (DOI: 10.1209/0295-5075/addae4) (abstract)
Amorphous silicon structures generated using a moment tensor potential and the activation relaxation technique nouveau, K Zongo and H Sun and C Ouellet-Plamondon and N Mousseau and LK Béland, PHYSICAL REVIEW B, 111, 214209 (2025). (DOI: 10.1103/w12r-gwzb) (abstract)
Reducing Communication Overheads in MD Simulations: A Novel Floating- point Data Compression Approach, S Ki and S Ryu, JOURNAL OF SEMICONDUCTOR TECHNOLOGY AND SCIENCE, 25, 300-309 (2025). (DOI: 10.5573/JSTS.2025.25.3.300) (abstract)
The Roles of Size, Packing, and Cohesion in the Emergence of Force Chains in Granular Packings, A Shrivastava and K Dayal and HY Noh, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 92, 061003 (2025). (DOI: 10.1115/1.4068059) (abstract)
Designing of Optimized Microstrip Fractal Antenna Using Hybrid Metaheuristic Framework for IoT Applications, SR Karunakar and G Anitha, JOURNAL OF SYSTEMS ENGINEERING AND ELECTRONICS, 36, 659-670 (2025). (DOI: 10.23919/JSEE.2024.000115) (abstract)
Structure of a Shock Front in a Three-Dimensional Complex Plasma, DA Zamorin and AV Zobnin and AM Lipaev and RA Syrovatka and VN Naumkin and AD Usachev and OD Kononenko and MH Toma and M Kretschmer and CR Du and OF Petrov, JETP LETTERS, 121, 853-858 (2025). (DOI: 10.1134/S0021364025606438) (abstract)
Speed of Sound in Mixtures of Liquids: Noble Gases and Water-Alcohol Mixtures, YD Fomin and EN Tsiok and VN Ryzhov and VV Brazhkin, PHYSICS OF WAVE PHENOMENA, 33, 177-182 (2025). (DOI: 10.3103/S1541308X25700128) (abstract)
Random Pinning Models: Phase Transitions in Aqueous Solutions of Colloidal Particles, EN Tsiok and SA Bobkov and EE Tareyeva and YD Fomin and VN Ryzhov, PHYSICS OF WAVE PHENOMENA, 33, 169-176 (2025). (DOI: 10.3103/S1541308X25700116) (abstract)
SimTrace: Exploiting Spatial and Temporal Sampling for Large-Scale Performance Analysis, ZB Xuan and X You and TY Feng and HL Yang and ZZ Luan and Y Liu and DP Qian, ACM TRANSACTIONS ON ARCHITECTURE AND CODE OPTIMIZATION, 22, 55 (2025). (DOI: 10.1145/3720544) (abstract)
Experimental characterization and atomistic simulation of grain boundary segregation in Mg-Y alloys, QY Shi and V Menon and L Qi and J Allison, JOURNAL OF MAGNESIUM AND ALLOYS, 13, 2509-2521 (2025). (DOI: 10.1016/j.jma.2025.04.030) (abstract)
Probing dynamics and ion structuring of imidazolium ionic liquid confined at charged graphene surfaces using graphene colloid probe AFM, MQ Wu and ZY Dai and F Zhang and FU Shah and E Gnecco and YJ Shi and B Prakash and R An, FRICTION, 13, 9440976 (2025). (DOI: 10.26599/FRICT.2025.9440976) (abstract)
Predicting grain boundary segregation in magnesium alloys: An atomistically informed machine learning approach, ZC Xie and A Atila and J Guenole and S Korte-Kerzel and T Al-Samman and U Kerzel, JOURNAL OF MAGNESIUM AND ALLOYS, 13, 2636-2650 (2025). (DOI: 10.1016/j.jma.2025.03.021) (abstract)
Global and full-parametric optimization of multi-mode Rayleigh wave dispersion curves for estimating glacial ice structure, HB Ai and HX Li and XH Song and T Li and KJ Su and H Chen and Y Fu and ZX Mei, CHINESE JOURNAL OF GEOPHYSICS-CHINESE EDITION, 68, 2320-2347 (2025). (DOI: 10.6038/cjg2024R0349) (abstract)
The Effect of Carbon Dioxide Supercritical Fluid in Graphene Nanosheets Exfoliation from Graphite Structure via Magnetic Water: Molecular Dynamics Study, SA Saeedi and J Sargolzaei and MA Fanaei, IRANIAN JOURNAL OF CHEMISTRY & CHEMICAL ENGINEERING-INTERNATIONAL ENGLISH EDITION, 44, 1582-1591 (2025). (DOI: 10.30492/ijcce.2025.2047897.6924) (abstract)
Molecular Dynamics Simulation of Temperature-Driven Dislocation Evolution in Si-C Bicrystal Structures, AS Isfahani and Y Davoodbeygi and SM Latifi, IRANIAN JOURNAL OF CHEMISTRY & CHEMICAL ENGINEERING- INTERNATIONAL ENGLISH EDITION, 44, 1544-1553 (2025). (DOI: 10.30492/ijcce.2025.2048441.6930) (abstract)
Irradiation-induced defect evolution in concentrated solid-solution alloys: a molecular dynamics perspective, A Aligayev and ML Dos Reis and A Chartier and U Jabbarli and FJ Domínguez-Gutiérrez and Q Huang, PLASMA PHYSICS AND CONTROLLED FUSION, 67, 055020 (2025). (DOI: 10.1088/1361-6587/adcd2b) (abstract)
Thermal properties of Sr-containing iron-phosphate glasses experimental and theoretical approach, P Stoch and I Krakowiak, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 150, 13953-13965 (2025). (DOI: 10.1007/s10973-025-14316-3) (abstract)
Molecular dynamics simulation of diamond tool cutting: temperature, stress, and tool integrity analysis, AE Tsopoe and B Das and P Moirangthem and TB Chetri and YI Singh and J Gogoi and SK Tamang and VV Kumar, MOLECULAR SIMULATION, 51, 585-599 (2025). (DOI: 10.1080/08927022.2025.2509763) (abstract)
Investigation of the plastic deformation mechanism of polycrystalline M50 aviation bearing steel during electrolytic in-process dressing scratching using molecular dynamics simulation, X Huang and HC Wu and JX Wu and B Ji and G Cao and L Nie, TRIBOLOGY INTERNATIONAL, 211, 110841 (2025). (DOI: 10.1016/j.triboint.2025.110841) (abstract)
Effect of temperature on the degradation of mechanical properties in ZrNb metallic glass, N Amigo, JOURNAL OF NON-CRYSTALLINE SOLIDS, 666, 123617 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123617) (abstract)
From empirical to machine learning potentials: Unraveling the physical properties of grapheneplus -A novel half-auxetic 2D carbon nanosheet, F Alavi and K Kashmarizad and O Rahmani, COMPUTATIONAL MATERIALS SCIENCE, 257, 113996 (2025). (DOI: 10.1016/j.commatsci.2025.113996) (abstract)
On the mobility of dislocations intersecting 112 free surfaces in Cu, T Duong and MJ Demkowicz, ACTA MATERIALIA, 295, 121170 (2025). (DOI: 10.1016/j.actamat.2025.121170) (abstract)
Molecular dynamic study on silicon by using different force field models in supercooled region: A comparative analysis, U Pathak and AK Gautam, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 39 (2025). (DOI: 10.1142/S0217979225501978) (abstract)
Enhanced successive variational mode decomposition with improved fitness function and optimizer for noise analysis of electric vibrators, ZY Xu and ZW Chen, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 39, 3031-3037 (2025). (DOI: 10.1007/s12206-025-0505-x) (abstract)
Superionicity of oxygen-deficient davemaoite and its impact on the deep-Earth oxidation cycle, ZF Wang and Y He and HK Mao and DY Kim, SCIENCE ADVANCES, 11, eadu8401 (2025). (DOI: 10.1126/sciadv.adu8401) (abstract)
Atomistic Insights into Ion-Driven Interactions of Calcite/Carbonated Brine/Polar Model Oil: Implications for Carbonated Smart Waterflooding, AM Dastjerdi and R Kharrat and V Niasar and H Ott, LANGMUIR, 41, 13948-13961 (2025). (DOI: 10.1021/acs.langmuir.5c00774) (abstract)
Simulation study of hardness via nanoindentation of polymer nanocomposites through molecular dynamics, E Naranjo-Adorno and EO Castrejón-González and JFJ Alvarado and CO Díaz-Ovalle and V Rico- Ramírez, JOURNAL OF MOLECULAR MODELING, 31, 176 (2025). (DOI: 10.1007/s00894-025-06403-x) (abstract)
Effect of re element segregation on creep properties of nickel-based single crystals, JP Wang and KW Zheng and JW Liang and Y Peng, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 515 (2025). (DOI: 10.1007/s00339-025-08610-y) (abstract)
Acceleration of the GROMACS Free-Energy Perturbation Calculations on GPUs, YQ Chen and J Yang, ACS OMEGA, 10, 22858-22873 (2025). (DOI: 10.1021/acsomega.5c00151) (abstract)
Strain-Engineered Anisotropic Thermal Transport in Layered MoS2 Structures, WW Jiang and T Liang and JB Xu and WE Ouyang, ACS APPLIED MATERIALS & INTERFACES, 17, 34833-34844 (2025). (DOI: 10.1021/acsami.5c06264) (abstract)
A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids, A Boziki and FN Mebenga and P Fernandes and A Tkatchenko, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 15, e70033 (2025). (DOI: 10.1002/wcms.70033) (abstract)
Interaction of grain morphology and intergranular friction on grain packing, S Martin and MA Cooper, SOFT MATTER, 21 (2025). (DOI: 10.1039/d5sm00332f) (abstract)
Coronavirus Herd Immunity Optimizer for Optimal Electric Vehicle Charging Stations in Distribution Networks with Integrated Distributed Generations, TV Minh and TDT Kieu and HD Chan and HN Van and DV Ngoc, IEEJ TRANSACTIONS ON ELECTRICAL AND ELECTRONIC ENGINEERING, 20, 1964-1972 (2025). (DOI: 10.1002/tee.70074) (abstract)
Atomistic insights into the effects of Cr content on CoCrxFeNiTi tribological behavior: a molecular dynamics study, ML Yang and FH Liu and YB Hua and ZB Huang and ZW Liang and FC Huang and GB Tang, MATERIALS & DESIGN, 255, 114156 (2025). (DOI: 10.1016/j.matdes.2025.114156) (abstract)
Nonequilibrium molecular dynamics study on thermal conductivity of spinel AB2O4, JQ Liang and JX Liu and YF Jing and HC Yang and SM Zhou and YP Xia and F Xu and LX Sun and PR Huang, MATERIALS & DESIGN, 255, 114157 (2025). (DOI: 10.1016/j.matdes.2025.114157) (abstract)
Theoretical understanding of fracture toughness improvement in carbon nanotube-coated fiber/epoxy composites: A multiscale study, JH Kim and J Lee and H Wang and H Shin, ENGINEERING FRACTURE MECHANICS, 325, 111276 (2025). (DOI: 10.1016/j.engfracmech.2025.111276) (abstract)
Understanding the synergistic Co-Mo effect in maraging steels: redistribution of solute atoms, JK Lee and SG Kim and DH Lee and BJ Lee, ACTA MATERIALIA, 294, 121171 (2025). (DOI: 10.1016/j.actamat.2025.121171) (abstract)
Dislocation-nanoparticle interactions in TiB2p/Cu composites based on molecular dynamics and experiments, PT Li and CX Zhao and CK Ding and YH Jiang and SH Liang and F Cao and YF Wang and J Lyu and H Shi and XD Zhang and HR Zhong and YH Pang and HX Yan and V Koval, JOURNAL OF ALLOYS AND COMPOUNDS, 1033, 181256 (2025). (DOI: 10.1016/j.jallcom.2025.181256) (abstract)
Nonequilibrium effects in high-gain inertial confinement fusion, SX Hu and NR Shaffer and B Arnold and KA Nichols and VV Karasiev and S Zhang and VN Goncharov, PHYSICAL REVIEW E, 111, L053202 (2025). (DOI: 10.1103/PhysRevE.111.L053202) (abstract)
Pinned adcolloids disfavor nucleation in colloidal vapor deposition, NH Barbhuiya and PK Mohanty and S Mondal and A Hussain and A Agarwala and CK Mishra, PHYSICAL REVIEW E, 111, L053403 (2025). (DOI: 10.1103/PhysRevE.111.L053403) (abstract)
The influence of defects on the interfacial thermal conductance of β12/χ3 borophene lateral heterostructures, ZP Li and L Chen and DF Li, FRONTIERS IN PHYSICS, 13, 1614764 (2025). (DOI: 10.3389/fphy.2025.1614764) (abstract)
Evaluating the terminal group switching of responsive monolayer films: examining structural rearrangements via molecular simulations and experimental wetting measurements, NC Craven and A Cordova-Huaman and CR Iacovella and GK Jennings and C McCabe, JOURNAL OF MATERIALS CHEMISTRY A, 13, 37310-37322 (2025). (DOI: 10.1039/d5ta00366k) (abstract)
Fluoride Ion Transport and Phase Evolution in the Cathode Material LaSrMnO4 within All-Solid-State Fluoride Ion Batteries, V Vanita and G Mezzadra and C Tealdi and O Clemens, ACS APPLIED ENERGY MATERIALS, 8, 7562-7574 (2025). (DOI: 10.1021/acsaem.5c00875) (abstract)
Stress and temperature effects on corrosion behavior of BCC iron in liquid lead-bismuth eutectic: molecular dynamics and first-principles study, LM Chen and JT Zhang and BS Li, VACUUM, 239, 114454 (2025). (DOI: 10.1016/j.vacuum.2025.114454) (abstract)
Investigating nitrogen molecule adsorption on borophene surface using reactive molecular dynamics simulation, M Sababkar and M Foroutan, CHEMICAL PHYSICS, 597, 112795 (2025). (DOI: 10.1016/j.chemphys.2025.112795) (abstract)
Superior Adhesion of Monolayer Amorphous Carbon to Copper, HJ Zhang and AK Grebenko and KV Iakoubovskii and HN Zhang and R Yamaletdinov and A Makarova and A Fedorov and SK Rejaul and R Shivajirao and ZJ Tong and S Grebenchuk and U Karadeniz and L Shi and DV Vyalikh and Y He and A Starkov and AA Alekseeva and CC Tee and CM Orofeo and JH Lin and K Suenaga and M Bosman and M Koperski and B Weber and KS Novoselov and OV Yazyev and CT Toh and B Özyilmaz, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202419112) (abstract)
Molecular dynamics study on fracture mechanism of functionally graded multilayer graphene origami under nanoindentation, W Zhang and YY Zhang and SY Zhao and YH Zhang and J Yang, THIN-WALLED STRUCTURES, 215, 113482 (2025). (DOI: 10.1016/j.tws.2025.113482) (abstract)
Role of crystal orientations and loading conditions on the microstructure evolution and void evolution dynamics in single crystal iron: An atomistic investigation, S Rawat and V Rastogi, MECHANICS OF MATERIALS, 207, 105387 (2025). (DOI: 10.1016/j.mechmat.2025.105387) (abstract)
Thermal decomposition mechanism of HMX/DNAN at high temperatures by reactive molecular dynamics simulations, TH Li and F Chen and GQ Guo and L Dong and XF Yuan and LX Zhao and DL Cao, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 140, 109096 (2025). (DOI: 10.1016/j.jmgm.2025.109096) (abstract)
Microstructure evolution and spallation of CoCrFeNi/Al multilayers subjected to shock loading, ZY Chen and ZW Zeng and HT Li and SW Song and HG Xiang and XH Peng, PHYSICA B-CONDENSED MATTER, 714, 417425 (2025). (DOI: 10.1016/j.physb.2025.417425) (abstract)
Application-driven design of non-aqueous electrolyte solutions through quantification of interfacial reactions in lithium metal batteries, HS Wang and XL Yan and RP Zhang and JJ Sun and FX Feng and HR Li and JD Liang and YC Wang and GZ Ye and XN Luo and SY Huang and P Wan and ST Hung and FJ Ye and FY Chen and E Wu and JF Zhou and U Ulissi and XM Ge and CY Liu and B Xu and N Liu and CY Ouyang, NATURE NANOTECHNOLOGY, 20, 1034-1042 (2025). (DOI: 10.1038/s41565-025-01935-y) (abstract)
Molecular Dynamics Insights into the Stability of Bulk Hydrogen Nanobubbles in Water and Methanol, JP Yuan and SD Wang and HQ Wei and GQ Shu and JY Pan, LANGMUIR, 41, 14512-14521 (2025). (DOI: 10.1021/acs.langmuir.5c01659) (abstract)
Understanding Oxygen Ion Diffusion Mechanisms in YTiO3 Structures with Native Defects, NR Martins and L Scolfaro and PD Borges and DD Borges, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 10744-10754 (2025). (DOI: 10.1021/acs.jpcc.5c02066) (abstract)
Effective Control of Thermal Transfer in Nanoconfined Water by Applying an Electric Field: A Molecular Dynamics Study, BB Wang and WQ Guo and JW Deng, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 5550-5560 (2025). (DOI: 10.1021/acs.jpcb.5c00928) (abstract)
Trajectory Retracing of the Packaging and Ejection Processes of Coaxially Spooled DNA, CB Park and BJ Sung, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 5736-5745 (2025). (DOI: 10.1021/acs.jctc.5c00137) (abstract)
The mechanisms of temperature rise and wavefront broadening induced by nanoscale He bubbles in copper during shock loadings, SN Yan and B Wu and XX Wang and Q Bao and HN Sui and AM He and P Wang, JOURNAL OF APPLIED PHYSICS, 137, 205903 (2025). (DOI: 10.1063/5.0265864) (abstract)
Does the Topology of Polymer Brushes Determine Their (Vapor-)Solvation?, HS Yong and JH Snoeijer and S de Beer, ACS MACRO LETTERS, 14, 816-821 (2025). (DOI: 10.1021/acsmacrolett.5c00153) (abstract)
Human-AI collaboration for modeling heat conduction in nanostructures, WY Ding and J Guo and M An and K Tsuda and J Shiomi, NPJ COMPUTATIONAL MATERIALS, 11, 158 (2025). (DOI: 10.1038/s41524-025-01657-8) (abstract)
Simulating the dynamics of NV- formation in diamond in the presence of carbon self-interstitials, GZ Chen and JCA Prentice and JM Smith, NPJ COMPUTATIONAL MATERIALS, 11, 157 (2025). (DOI: 10.1038/s41524-025-01605-6) (abstract)
Ångstrom-Scale-Channel Iontronic Memristors for Neuromorphic Computing, GH Xu and HY Cui and L Wang and ML Zhang and WC Liu and TT Mei and B Wu and CJ Wan and K Xiao, ACS APPLIED MATERIALS & INTERFACES, 17, 34659-34668 (2025). (DOI: 10.1021/acsami.5c01409) (abstract)
Short-Range Δ-Machine Learning: A Cost-Efficient Strategy to Transfer Chemical Accuracy to Condensed Phase Systems, BB Mészáros and A Szabó and J Daru, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 5372-5381 (2025). (DOI: 10.1021/acs.jctc.5c00367) (abstract)
Molecular Dynamics Simulation of Deposition and Nanoindentation in SiN x /BN y Amorphous Periodical Nanolayered Coatings: Insights into Growth and Strengthening Mechanisms, PY Wu and XL Ding and H Hu and OV Penkov, ACS APPLIED NANO MATERIALS, 8, 11495-11507 (2025). (DOI: 10.1021/acsanm.5c01639) (abstract)
Generating auxeticity in graphene Kirigami with rectangular and rhomboidal perforations, TW Han and SC Zhang and XY Zhang and F Scarpa, MATERIALS TODAY PHYSICS, 55, 101756 (2025). (DOI: 10.1016/j.mtphys.2025.101756) (abstract)
Structural response of defect-free and pre-cracked high-entropy metallic glasses to ion irradiation, Q Xu and D Sopu and J Eckert, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 36, 9898-9905 (2025). (DOI: 10.1016/j.jmrt.2025.05.034) (abstract)
Uncovering the roughness effect on inelastic phonon scattering and thermal conductance at interface via spectral energy exchange, JY Xu and YY Guo, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 250, 127295 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127295) (abstract)
Structure and strain state evolution under nanoindentation of Ag nanospheres by machine learning interatomic potential, S Shan and LF Guo and WX Zhang and CY Wang and Z Li and JP Wang and XJ Wu and FY Chen, COMPUTATIONAL MATERIALS SCIENCE, 257, 113992 (2025). (DOI: 10.1016/j.commatsci.2025.113992) (abstract)
Novel hybrid algorithm approach for modeling pressure drops in fluidized beds using dimensionless parameters, ISH Hanani and A Madani and E Saleh and M Laidi and S Hanini, CHEMICAL ENGINEERING COMMUNICATIONS, 212, 1871-1885 (2025). (DOI: 10.1080/00986445.2025.2512790) (abstract)
Simulation of mechanical properties of two-dimensional silicon carbide film with stochastically distributed vacancy defects, AH Ma and J Wang, JOURNAL OF CHEMICAL PHYSICS, 162, 204703 (2025). (DOI: 10.1063/5.0269008) (abstract)
Improved predictions of nonlinear uniaxial tensile stress in polymer melts by accounting for microscopic conformation and entanglement changes, ZW Liu and TY Xu and F Peng and RK Cao and H Sun and YH Zhang and LB Li, JOURNAL OF CHEMICAL PHYSICS, 162, 204902 (2025). (DOI: 10.1063/5.0262152) (abstract)
Target search of a polymer with an active head, R Sahoo and A Saini and R Chakrabarti, SOFT MATTER, 21, 5128-5137 (2025). (DOI: 10.1039/d5sm00281h) (abstract)
Microstructure and wear performance of CoCrFeNi multi-principal element alloy coating deposited using laser cladding, ZY Wang and MJ Xia and CL Kong, INTERMETALLICS, 184, 108829 (2025). (DOI: 10.1016/j.intermet.2025.108829) (abstract)
Grain boundary segregation in BCC vanadium-based alloys: Quantum- accurate computed segregation spectra and targeted experimental validations, M Wagih and TJ Lei and D Ng and CA Schuh, ACTA MATERIALIA, 294, 121169 (2025). (DOI: 10.1016/j.actamat.2025.121169) (abstract)
Thermal transport in MoSi2N4 monolayer: A molecular dynamics study based on machine learning, XL Zhang and YJ Xie and F Tao and CX Sun and DW Tang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 250, 127290 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127290) (abstract)
An atomic-scale investigation of structural transitions in ruthenium induced by x-ray free-electron lasers, X Hai and YR Yin and YJ Tong and XF Zhang and H Wang and FF Zhang and AL Wen and CL Ren and P Huai, JOURNAL OF APPLIED PHYSICS, 137, 205103 (2025). (DOI: 10.1063/5.0252445) (abstract)
Polycrystalline γ-TiAl alloys microstructural evolution and defect analysis during LPBF process by molecular dynamics simulation, L Chen and QL Wang and BJ Gu and CL Ma and Y Yang and L Han, JOURNAL OF CRYSTAL GROWTH, 667, 128249 (2025). (DOI: 10.1016/j.jcrysgro.2025.128249) (abstract)
Chemical regulation of smart coating under high temperature marine environment: An in-situ bonding reorganization process, G Junhua and GQ Cao and M Gao and MX Ma and CY Chen and M Guo and BF Zhang and JH Hu, CHEMICAL ENGINEERING JOURNAL, 516, 164159 (2025). (DOI: 10.1016/j.cej.2025.164159) (abstract)
Softening of Vibrational Modes and Anharmonicity Induced Thermal Conductivity Reduction in a-Si:H at High Temperatures, Z Chen and YJ Yuan and YZ Wang and PH Ying and SH Li and C Shao and WY Ding and G Zhang and M An, ADVANCED ELECTRONIC MATERIALS, 11 (2025). (DOI: 10.1002/aelm.202500104) (abstract)
Harnessing artificial intelligence for modeling amorphous and amorphous porous palladium: A deep neural network approach, I Rodríguez, MRS COMMUNICATIONS, 15, 682-689 (2025). (DOI: 10.1557/s43579-025-00738-5) (abstract)
Underwater Adhesion of Oil Droplets to Surfaces Grafted with Hydrophilic Polymer Brushes: Many-Body Dissipative-Particle Simulations, XX Deng and F Müller-Plathe, LANGMUIR, 41, 14287-14299 (2025). (DOI: 10.1021/acs.langmuir.5c01365) (abstract)
Influence of wetted micro/nano-structures on bubble nucleation in flow boiling: a molecular dynamics study, CD Xiao and DL Yu and JX Huang and HT Zhang and XX Rao, JOURNAL OF MOLECULAR MODELING, 31, 171 (2025). (DOI: 10.1007/s00894-025-06389-6) (abstract)
Achieving Reproducibility and Replicability of Molecular Dynamics and Monte Carlo Simulations Using the Molecular Simulation Design Framework (MoSDeF), NC Craven and R Singh and CD Quach and JB Gilmer and B Crawford and E Marin-Rimoldi and R Smith and R Defever and MS Dyukov and JW Fothergill and C Jones and TC Moore and BL Butler and JA Anderson and CR Iacovella and E Jankowski and EJ Maginn and JJ Potoff and SC Glotzer and PT Cummings and C Mccabe and JI Siepmann, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 70, 2178-2199 (2025). (DOI: 10.1021/acs.jced.5c00010) (abstract)
Unraveling the Mechanical Behavior of Softwood Secondary Cell Walls through Atomistic Simulations, LN Trentin and ACS Alcântara and CGT Batista and MS Skaf, BIOMACROMOLECULES, 26, 3395-3409 (2025). (DOI: 10.1021/acs.biomac.4c01806) (abstract)
Interlayer engineering of lattice dynamics and elastic constants of 2D layered nanomaterials under pressure, GS Du and LL Zhao and SC Li and J Huang and SS Fang and WX Han and JY Li and YB Du and JX Ming and TS Zhang and J Zhang and J Kang and XY Li and WG Xu and YB Chen, NATURE COMMUNICATIONS, 16, 4901 (2025). (DOI: 10.1038/s41467-025-60211-8) (abstract)
Development and assessment of hierarchical multi-reward reinforcement learning based potential for silicene with state-of-the-art models, A Koneru and PS Dutta and A Muhammed and H Chan and K Balasubramanian and S Manna and K Sasikumar and P Darancet and SKRS Sankaranarayanan, MATERIALS TODAY ADVANCES, 26, 100583 (2025). (DOI: 10.1016/j.mtadv.2025.100583) (abstract)
De Novo Design of Polymers with Specified Properties Using Reinforcement Learning, HF Zhou and Y Fang and LY Li and PW Liu and HY Gao, MACROMOLECULES, 58, 5477-5486 (2025). (DOI: 10.1021/acs.macromol.5c00427) (abstract)
Confined static microstructures and dynamics of glycerol molecules within sub-2-nm diameter carbon nanotubes: Molecular dynamics study, ZY Zhang and MY Wei and Y Qin and WQ Wang and XY Xia and XH Lu and YD Zhu, FLUID PHASE EQUILIBRIA, 598, 114478 (2025). (DOI: 10.1016/j.fluid.2025.114478) (abstract)
Prevention of surface and bulk degradation of Co-free Ni-rich layered cathodes by primary-particle-level Li2SO4 coating, TH Kim and JH Moon and J Shin and SA Mohamed and J Kim and H Kang and Y Lee and H Kang and E Cho, JOURNAL OF POWER SOURCES, 649, 237390 (2025). (DOI: 10.1016/j.jpowsour.2025.237390) (abstract)
Two-pulse laser-induced spall failure of (111) twist grain boundaries in Ni bicrystals, M Isiet and M Ponga, COMPUTATIONAL MATERIALS SCIENCE, 257, 113957 (2025). (DOI: 10.1016/j.commatsci.2025.113957) (abstract)
Role of domain walls on imprint and fatigue in HfO2-based ferroelectrics, MT Xie and HY Yu and BH Zhang and CS Xu and HJ Xiang, PHYSICAL REVIEW B, 111, 184108 (2025). (DOI: 10.1103/PhysRevB.111.184108) (abstract)
Molecular dynamics simulation of nano-grinding on single-crystal silicon: A deep learning-based NSGA-II optimization, GC Xu and RX Wang, MATERIALS TODAY COMMUNICATIONS, 46, 112916 (2025). (DOI: 10.1016/j.mtcomm.2025.112916) (abstract)
Dislocations and plasticity of KTaO3 perovskite modeled with an interatomic potential, P Hirel and FJK Yewou and JW Zhang and WJ Lu and XF Fang and P Carrez, PHYSICAL REVIEW MATERIALS, 9, 053605 (2025). (DOI: 10.1103/PhysRevMaterials.9.053605) (abstract)
Quantifying the creation of negatively charged boron vacancies in He- ion irradiated hexagonal boron nitride, A Carbone and ID Breev and J Figueiredo and S Kretschmer and L Geilen and A Ben Mhenni and J Arceri and A Krasheninnikov and M Wubs and AW Holleitner and A Huck and C Kastl and N Stenger, PHYSICAL REVIEW MATERIALS, 9, 056203 (2025). (DOI: 10.1103/PhysRevMaterials.9.056203) (abstract)
Phononic perspective of anisotropic friction: Universal laws from the frictional phonon spectrum, Y Tao and CD Sun and SY Huang and Y Dong and YJ Kan and ZY Wei and Y Zhang and ZH Ni and YF Chen, PHYSICAL REVIEW E, 111, 055506 (2025). (DOI: 10.1103/PhysRevE.111.055506) (abstract)
Nonequilibrium replication process generates the initial template for chromatin folding, K Kumari, PHYSICAL REVIEW E, 111, 054413 (2025). (DOI: 10.1103/PhysRevE.111.054413) (abstract)
An experimental and ReaxFF-MD simulation study on effects of ferrocene on combustion characteristics of biodiesel-diesel blends, ZH Zhu and M Sui and YZ Duan and HC Zhang and FS Li and H Wang, ENERGY, 329, 136745 (2025). (DOI: 10.1016/j.energy.2025.136745) (abstract)
Scalable machine learning approach to light induced order disorder phase transitions with ab initio accuracy, A Corradini and G Marini and M Calandra, NPJ COMPUTATIONAL MATERIALS, 11, 151 (2025). (DOI: 10.1038/s41524-025-01614-5) (abstract)
Thermal nanoindentation of (3C) silicon carbide 3C-SiC using molecular dynamics simulation, H Kourbani and S Bogtob and A Samiri and A Hassani and A Hasnaoui, SOLID STATE COMMUNICATIONS, 403, 116013 (2025). (DOI: 10.1016/j.ssc.2025.116013) (abstract)
Molecular dynamics examination of hydrogen effects on relative fracture properties of interfaces between ferrite, martensite, and cementite in Fe-C steels, C Nowak and BJ Kagay and JA Ronevich and CW San Marchi and XW Zhou, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 136, 864-870 (2025). (DOI: 10.1016/j.ijhydene.2024.03.314) (abstract)
Structural and transport properties of supercritical NaAlSi3O8-H2O fluids: Insight from ReaxFF molecular dynamics simulations, HF Ke and YC Zhang and XD Liu and TH Wang and XC Lu, CHEMICAL GEOLOGY, 690, 122863 (2025). (DOI: 10.1016/j.chemgeo.2025.122863) (abstract)
Interfacial thermal transport suppression by hydrogen insertion in an epitaxial Al/Si heterostructure, ML Chang and ZY Yuan and NJ Liang and X Fan and YX Wang and JY Li and Y Deng and XJ Yan and MH Lu and B Song and H Lu, APPLIED PHYSICS LETTERS, 126, 212201 (2025). (DOI: 10.1063/5.0253324) (abstract)
Specifics of the Molecular Conformations and Physicochemical Properties of Merocyanine Form of Spirooxazine Derivative: Insights from Experimental and Molecular Dynamics Studies, A Neacsu and V Chihaia and V Alexiev and GB Hadjichristov and S Minkovska, MATERIALS, 18, 2505 (2025). (DOI: 10.3390/ma18112505) (abstract)
Synergistic Density Functional Theory and Molecular Dynamics Approach to Elucidate PNIPAM-Water Interaction Mechanisms, N Alomari and S Aparicio and P Meyer and Y Zeng and S Cui and A Gutierrez and M Atilhan, MATERIALS, 18, 2498 (2025). (DOI: 10.3390/ma18112498) (abstract)
Mechanical behaviors of actin-microtubule composite network: a coarse- grained Langevin dynamics study, ZW Wang and LR Yuan and W Xu and B Gong and J Qian, ACTA MECHANICA SINICA, 42, 624674 (2025). (DOI: 10.1007/s10409-024-24674-x) (abstract)
Mechanistic understanding of the dehydroxylation reaction of smectites: Insights from reactive force field (ReaxFF) molecular dynamics simulation, PY Gao and YC Zhang and XD Liu and XC Lu, AMERICAN MINERALOGIST, 110, 748-756 (2025). (DOI: 10.2138/am-2024-9445) (abstract)
chemtrain: Learning deep potential models via automatic differentiation and statistical physics, P Fuchs and S Thaler and S Röcken and J Zavadla, COMPUTER PHYSICS COMMUNICATIONS, 310, 109512 (2025). (DOI: 10.1016/j.cpc.2025.109512) (abstract)
Enhanced Control of Grid-Connected PV-DSTATCOM Under Non-ideal Grid Conditions Using IGWO for Global MPPT with RSOGI-FLL-MIPRT, UK Singh and Shivam, IRANIAN JOURNAL OF SCIENCE AND TECHNOLOGY-TRANSACTIONS OF ELECTRICAL ENGINEERING, 49, 1501-1520 (2025). (DOI: 10.1007/s40998-025-00818-1) (abstract)
Molecular Simulation Insights into Acid Gas Interactions within Ni- Based Fluorinated Square-Pillared Metal-Organic Framework, S Peters and RS Pillai and A Sengeni and T Sadhukhan, CHEMPHYSCHEM, 26 (2025). (DOI: 10.1002/cphc.202500040) (abstract)
Effect of Atomic Charges on C2H2/CO2/CH4 Separation Performances of Covalent-Organic Framework Adsorbents, H Demir and I Erucar, ADVANCED THEORY AND SIMULATIONS, 8 (2025). (DOI: 10.1002/adts.202500060) (abstract)
Unraveling the Impact of Competing Interactions on Nonequilibrium Colloidal Gelation, J Opdam and M Tateno and H Tanaka, ACS NANO, 19, 21515-21524 (2025). (DOI: 10.1021/acsnano.5c03244) (abstract)
Lattice mismatches caused by intrinsic stacking faults promote cracks initiation in Ni-Cu alloys, Y Zhou and YC Liang and YW Pu and LL Zhou and Z Tian and Q Chen and YF Mo, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 36, 9504-9517 (2025). (DOI: 10.1016/j.jmrt.2025.05.183) (abstract)
Molecular dynamics-guided design of laser-cladded TiCx/Al composite coatings for enhanced arc erosion resistance: A combined simulation and experimental study, L Zhang and XC Wen and JX Huang and G Wang and CL Fan, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 36, 10337-10351 (2025). (DOI: 10.1016/j.jmrt.2025.05.222) (abstract)
Scheduling multi-configuration last-mile delivery logistics by learning from optimisation feedback and customer preferences, K Tafakkori and R Tavakkoli-Moghaddam and A Siadat, INTERNATIONAL JOURNAL OF PRODUCTION RESEARCH, 63, 7835-7864 (2025). (DOI: 10.1080/00207543.2025.2507795) (abstract)
Scaling Law of Sim2Real transfer learning in expanding computational materials databases for real-world predictions, S Minami and Y Hayashi and S Wu and K Fukumizu and H Sugisawa and M Ishii and I Kuwajima and K Shiratori and R Yoshida, NPJ COMPUTATIONAL MATERIALS, 11, 146 (2025). (DOI: 10.1038/s41524-025-01606-5) (abstract)
Effect of copper-rich precipitations on the adaptive behavior of low carbon martensitic steels during dry sliding wear, K Wang and LY Yin and ZL Long and N Liang and DD Zhu and SH Zhang, WEAR, 576, 206136 (2025). (DOI: 10.1016/j.wear.2025.206136) (abstract)
Study on the self-diffusion coefficients of binary mixtures of supercritical water and H2, CO, CO2, CH4 confined in carbon nanotubes, BW Zhang and XY Li and J Zhang and JY Wang and H Jin, WATER RESEARCH, 283, 123856 (2025). (DOI: 10.1016/j.watres.2025.123856) (abstract)
Influence of temperature, strain rate, and loading direction on the mechanical properties of D022-TiAl3: Insights from molecular dynamics simulations, TL Nguyen and AV Pham and V Nguyen and HP Nguyen and XT Nguyen and TC Cheng, MATERIALS TODAY COMMUNICATIONS, 46, 112875 (2025). (DOI: 10.1016/j.mtcomm.2025.112875) (abstract)
Ion migration at the ice-water interface during the freezing process of salt solution-Numerical investigation, H Zhao and JW Wu and ZY Peng and Z Wu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 215, 110017 (2025). (DOI: 10.1016/j.ijthermalsci.2025.110017) (abstract)
Plastic anisotropy in pearlite: A molecular dynamics study with insights from the periodic bicrystal model, K Liu and F Shuang and MHF Sluiter, ACTA MATERIALIA, 294, 121100 (2025). (DOI: 10.1016/j.actamat.2025.121100) (abstract)
Intercalation voltages and ion diffusion in Mn-based transition metal fluorophosphates as cathode materials for Na-ion batteries: a synergistic experimental and theoretical approach☆, L Marti and M Canini and M Ravalli and MC Mozzati and MB Maccioni and A Floris and P Galinetto and E Quartarone and M Cococcioni and C Tealdi, JOURNAL OF ENERGY STORAGE, 127, 117143 (2025). (DOI: 10.1016/j.est.2025.117143) (abstract)
Effect of vacancy, self-interstitial atoms and transmutation rhenium on lattice thermal conductivity in tungsten, D Kanamori and K Mukai and T Hoshi and T Nagasaka, FUSION ENGINEERING AND DESIGN, 218, 115195 (2025). (DOI: 10.1016/j.fusengdes.2025.115195) (abstract)
Mechanics of nanoscale liquid bridges between soil particle by incorporating water adsorption effect: A molecular dynamics study, HF Pei and HC Ying and SQ Zhang, COMPUTERS AND GEOTECHNICS, 185, 107371 (2025). (DOI: 10.1016/j.compgeo.2025.107371) (abstract)
New molecular dynamics studies of hydrogen effects on cross-slip energy barriers in austenitic stainless steels, XW Zhou and FD Leon-Cazares and C San Marchi, COMPUTATIONAL MATERIALS SCIENCE, 257, 113990 (2025). (DOI: 10.1016/j.commatsci.2025.113990) (abstract)
Enhanced hydrogen retention in Ni-filled carbon nanotubes at high temperatures, U Uljayev and F Turaev and A Ulukmuradov and K Mekhmonov and U Khalilov, CHEMICAL PHYSICS LETTERS, 874, 142177 (2025). (DOI: 10.1016/j.cplett.2025.142177) (abstract)
Effect of grain size on the interface deformation mechanism and mechanical properties of polycrystalline Cu/Al2Cu/al layered composite materials: A molecular dynamics simulation, H Zhang and AQ Wang and AQ Pan and JP Xie and W Yang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 36, 9333-9341 (2025). (DOI: 10.1016/j.jmrt.2025.05.083) (abstract)
Resolving Lonsdaleite's decade-long controversy: Atomistic insights into a metastable diamond polymorph, JJ Bean and NK Katiyar and RM Forrest and XW Zhou and S Goel, DIAMOND AND RELATED MATERIALS, 157, 112405 (2025). (DOI: 10.1016/j.diamond.2025.112405) (abstract)
Mechanical behaviour of hydrogenated nanoporous palladium, W Schmidt and T Castro and E Bringa and M Ramírez and J Rogan and F Valencia, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 11830-11841 (2025). (DOI: 10.1039/d5cp00542f) (abstract)
Exceptional Thermal Conductivity in Printed Dielectrics through Compositional and Microstructural Design, DJ Braconnier and EZ Toth and JA Martinez and IC Yeh and RM Dunn and ED Wetzel and RM Erb, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202418984) (abstract)
Deep-learning-based single-domain and multidomain protein structure prediction with D-I-TASSER, W Zheng and Q Wuyun and Y Li and QC Liu and XG Zhou and CX Peng and YH Zhu and L Freddolino and Y Zhang, NATURE BIOTECHNOLOGY (2025). (DOI: 10.1038/s41587-025-02654-4) (abstract)
Active transport enables protein condensation in cells, G Chauhan and EG Wilkinson and YN Yuan and SR Cohen and M Onishi and RV Pappu and LC Strader, SCIENCE ADVANCES, 11, eadv7875 (2025). (DOI: 10.1126/sciadv.adv7875) (abstract)
Phonon Scattering and Thermal Transport in PbSe and Medium Entropy Thermoelectric PbSe0.5Te0.25S0.25 with Defects of Different Dimensions, S Lyu and XZ Cao and YG Zhou and Y Chen, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 5429-5434 (2025). (DOI: 10.1021/acs.jpclett.5c00740) (abstract)
Refining a Generic Force Field for Predicting Phase Transitions in Wine-Rack Metal-Organic Frameworks, D Kim and Y Lim and J Kim, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 5599-5607 (2025). (DOI: 10.1021/acs.jctc.5c00641) (abstract)
Non-Covalent Interactions and Helical Packing in Thiophene-Phenylene Copolymers: Tuning Solid-State Ordering and Charge Transport for Organic Field-Effect Transistors, M Makala and Z Xu and S Saiev and XJ Ni and S Sabury and V Coropceanu and JL Brédas and Y Diao and JR Reynolds and OD Jurchescu and AM Österholm, CHEMISTRY OF MATERIALS, 37, 4145-4157 (2025). (DOI: 10.1021/acs.chemmater.5c00631) (abstract)
Infrared Irradiation of H2O:CO2 Ice: A Combined Experimental and Computational Study of the Dissipation of CO2 Vibrational Excitations, JGM Schrauwen and TM Dijkhuis and S Ioppolo and DR Galimberti and B Redlich and HM Cuppen, ACS EARTH AND SPACE CHEMISTRY, 9, 1580-1592 (2025). (DOI: 10.1021/acsearthspacechem.5c00030) (abstract)
Infrared-Assisted Healing and Corrosion Protection of Aromatic Thermosetting Copolyester Vitrimer Coatings in Various pH Environments, H Shahali and MA Rahman and C Suarez and A Raut and AA Polycarpou and A Amiri, ACS APPLIED POLYMER MATERIALS, 7, 6739-6751 (2025). (DOI: 10.1021/acsapm.5c00306) (abstract)
Pinch-point singularities in stress-stress correlations reveal rigidity in colloidal gels, A Countryman and HA Vinutha and FD Ruiz and XM Mao and E Del Gado and B Chakraborty, SOFT MATTER, 21 (2025). (DOI: 10.1039/d5sm00296f) (abstract)
Modelling an amorphous biochar structure using classical molecular dynamics simulations, SA Yakandawala and SR Gunatilake and MB Nardelli and SH Gunawardena and LSI Liyanage, PURE AND APPLIED CHEMISTRY, 97, 1831-1840 (2025). (DOI: 10.1515/pac-2024-0327) (abstract)
A comparative study of carbon nanotubes and graphene for metal matrix Composites: Insights from simulation and experimentation, QN Shu and ZD Jia and L Cao and JS Li and B Chen, VACUUM, 239, 114429 (2025). (DOI: 10.1016/j.vacuum.2025.114429) (abstract)
Hyper-auxeticity and the volume phase transition of polymer gels, A Ninarello and E Zaccarelli, SOFT MATTER, 21, 6377-6382 (2025). (DOI: 10.1039/d5sm00251f) (abstract)
Diamond nucleus doping induced non-uniform transition in polycrystalline graphite, YM Li and B Zhang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 299, 110342 (2025). (DOI: 10.1016/j.ijmecsci.2025.110342) (abstract)
Influence of short-range order on precipitate orientation relationships in aluminum containing FCC high entropy alloys, EA Anber and DL Foley and JL Hart and H Joress and B DeCost and R Doherty and PK Liaw and D Farkas and AI Frenkel and ML Taheri, INTERMETALLICS, 184, 108832 (2025). (DOI: 10.1016/j.intermet.2025.108832) (abstract)
Influence of high-temperature CO2 in hot flue gas on the wettability of coal surface: Experimental and molecular simulation study, SQ Ma and BQ Lin and JJ Zhao and XL Zhang and Q Liu and T Liu, GAS SCIENCE AND ENGINEERING, 140, 205671 (2025). (DOI: 10.1016/j.jgsce.2025.205671) (abstract)
Shear deterioration characteristics of new-to-old concrete interface in a humid environment: An atomistic investigation, HP Huang and TF Wang and T Guo and MX Fang and B Jiang and YM Tu and YH Ji and C Wang and G Sas, STRUCTURES, 78, 109262 (2025). (DOI: 10.1016/j.istruc.2025.109262) (abstract)
Fast and accurate machine-learned interatomic potentials for large- scale simulations of Cu, Al, and Ni, A Fellman and J Byggmästar and F Granberg and K Nordlund and F Djurabekova, PHYSICAL REVIEW MATERIALS, 9, 053807 (2025). (DOI: 10.1103/PhysRevMaterials.9.053807) (abstract)
Colloidal Nafion morphology in 1,2-alkanediols and its impact on membrane and ionomer properties, JM Klein and D Kim and C Welch and RP Hjelm and ME Hawley and A Sokolova and SD Yim and N Macauley and H Xu and S Pedram and J Jankovic and SG Lee and YS Kim, CHEMICAL ENGINEERING JOURNAL, 516, 163884 (2025). (DOI: 10.1016/j.cej.2025.163884) (abstract)
Influences of secondary and tertiary amines in epoxy resins on water dynamics by all-atomic molecular dynamics simulations, Y Higuchi and Y Nakamura and M Naito and Y Fujii, CHEMICAL PHYSICS, 597, 112766 (2025). (DOI: 10.1016/j.chemphys.2025.112766) (abstract)
Anticorrelation between excitations and locally favored structures in glass-forming systems, DQ Lang and C Scalliet and CP Royall, PHYSICAL REVIEW E, 111, 055415 (2025). (DOI: 10.1103/PhysRevE.111.055415) (abstract)
Lamellar Orientation Analysis and Mechanical Properties of Polyethylene in Stretch-Induced Crystallization, MA Hussain and T Aoyagi and T Kikutani and W Takarada and T Yamamoto and SF Adil and SGR Yao, POLYMERS, 17, 1450 (2025). (DOI: 10.3390/polym17111450) (abstract)
Fluorinated Covalent Organic Framework Membranes with Robust Wetting Resistance for Durable Membrane Distillation, S Wang and LS Gui and D Qiao and ML Tao and SL Huang and XL Tian, ANGEWANDTE CHEMIE- INTERNATIONAL EDITION, 64 (2025). (DOI: 10.1002/anie.202507913) (abstract)
Oxygen Vacancy-Li2ZrO3: A New Choice for Boosting Homogenous Distribution and Transport of Lithium Ion in Composite Solid-State Electrolytes, YR Wang and TM Fang and C Wang and SY Wang and K Yang and J Biao and DH Li and DJ Yang and YB He and YZ Xia, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202505209) (abstract)
Impact of Graphene/Substrate-Interaction on Lubrication within Moiré Heterostructures, ZF Shen and YC Chen and GC Han and RL Yan and HL Wang, TRIBOLOGY LETTERS, 73, 77 (2025). (DOI: 10.1007/s11249-025-02008-w) (abstract)
Thermal Conductivity Characterization of TMD-Based van der Waals Heterostructures by Time- and Space-Resolved Raman Technique, Y He and HY Dai and H Wei and RD Wang, ACS APPLIED NANO MATERIALS, 8, 11297-11308 (2025). (DOI: 10.1021/acsanm.5c00894) (abstract)
Microporous polyimine membranes for efficient separation of liquid hydrocarbon mixtures, TH Lee and M Balcik and Z Ali and T Joo and MP Rivera and I Pinnau and ZP Smith, SCIENCE, 388, 839-844 (2025). (DOI: 10.1126/science.adv6886) (abstract)
Interface Amorphization - Driven Fracture Toughness Improvement and Charge Redistribution for Dendrite Suppression, YW You and DX Zhang and Y Liu and XR Cao and TY Lu and Y Sun and ZZ Zhu and SQ Wu, ACS APPLIED MATERIALS & INTERFACES, 17, 32163-32169 (2025). (DOI: 10.1021/acsami.5c00248) (abstract)
Effect of mechanical strain on lithium-ion transport between cellulose nanostrands and polyethylene oxide, Y Kim and Y Jung and J Choi, POLYMER, 332, 128559 (2025). (DOI: 10.1016/j.polymer.2025.128559) (abstract)
Physicochemical characterization of a new porous 2D semiconductor carbon allotrope, C16: an investigation via density functional theory and machine learning-based molecular dynamics, KAL Lima and RAF Alves and EA Moujaes and AC Dias and DS Galvoo and ML Jr Pereira and LA Jr Ribeiro, NANOSCALE, 17, 14660-14675 (2025). (DOI: 10.1039/d5nr01282a) (abstract)
Deep learning potential-assisted surface engineering for HfO2/SiO2 interface and enhanced laser damage resistance, YN Qi and XG Guo and X Gao and P Zhou, APPLIED SURFACE SCIENCE, 706, 163540 (2025). (DOI: 10.1016/j.apsusc.2025.163540) (abstract)
Microscopic dynamics of collective acoustic excitations in simple liquids, YX Xu and X Xiang and ZG Li and YG Zhou, PHYSICAL REVIEW B, 111, 174208 (2025). (DOI: 10.1103/PhysRevB.111.174208) (abstract)
Glass transition in metallic glasses facilitated by static loading, HJ Sun and C Chang and HB Zhou and HP Zhang and MQ Jiang and WH Wang, PHYSICAL REVIEW B, 111, 184107 (2025). (DOI: 10.1103/PhysRevB.111.184107) (abstract)
The influence of diameter on the strength and ductility of BCC iron nanowire under axial loading: A reactive molecular dynamics simulation, AR Sameti and A Mousivand, PHYSICA B-CONDENSED MATTER, 713, 417402 (2025). (DOI: 10.1016/j.physb.2025.417402) (abstract)
Molecular simulation study of the subsurface damage mechanism of silicon carbide/aluminum composites during laser-assisted grinding, TH Gao and Q Li and KJ Dong and GY Liu and WJ Yan and J Huang and H Song and Z Zhang, PHYSICA B-CONDENSED MATTER, 713, 417394 (2025). (DOI: 10.1016/j.physb.2025.417394) (abstract)
Wrinkles in 2D TMD heterostructures: unlocking enhanced hydrogen evolution reaction catalysis, K Ren and FF Wang and TY Liu and HS Qin and Y Jing, JOURNAL OF MATERIALS CHEMISTRY A, 13, 20859-20867 (2025). (DOI: 10.1039/d5ta00681c) (abstract)
Understanding the enhancement mechanisms of thermal ablation resistance of CNT/epoxy nanocomposites: A molecular dynamics simulation, J Lee and GH Lee and HL Wang and H Shin, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 197, 109034 (2025). (DOI: 10.1016/j.compositesa.2025.109034) (abstract)
Microstructure and performance evolution of 18CrNiMo7-6 alloy steel under ultrasonic rolling and sliding wear properties, ZH Liu and P Tang and JP Li and LS Liang and LX Li, MATERIALS CHARACTERIZATION, 225, 115193 (2025). (DOI: 10.1016/j.matchar.2025.115193) (abstract)
Structural Heterogeneity of MgSiO3 Liquid and Its Connection with Dynamical Properties, SW Zhang and JW Hu and XC Sun and J Deng and HY Niu, PHYSICAL REVIEW LETTERS, 134, 204101 (2025). (DOI: 10.1103/PhysRevLett.134.204101) (abstract)
Mitigation of the confinement-induced dielectric constant reduction via binary mixing strategy for energy storage applications, YY He and ZM Feng and ZG Peng and XR Shi and XR Meng and M Lu and K Xu, JOURNAL OF CHEMICAL PHYSICS, 162, 194706 (2025). (DOI: 10.1063/5.0267184) (abstract)
Research on carbon peak measurement and potential of China's logistics industry, S Han and Z Zhou and J Gui, INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY, 22, 13999-14014 (2025). (DOI: 10.1007/s13762-025-06543-w) (abstract)
Finding the Materials Harder than Diamond: Macroscale and Microscale Studies, MY Arsentev and EI Sysoev and SA Vorobiev and II Bashirov and EV Topalov and MM Sychov and DR Bekmansurov and VA Chaliy and MG Medvedev and M Nosonovsky and EV Skorb, ACS APPLIED MATERIALS & INTERFACES, 17, 33108-33120 (2025). (DOI: 10.1021/acsami.5c04072) (abstract)
Strain effects on catalytic activity and stability of PdM nanoalloys with grain boundaries, JP Wang and T Jin and LF Guo and Z Li and CY Wang and S Shan and Q Tang and BW Pan and FY Chen, RSC ADVANCES, 15, 17317-17329 (2025). (DOI: 10.1039/d5ra02127h) (abstract)
Prediction of Dendrite Growth Velocity in Undercooled Binary Alloys Based on Transfer Learning and Molecular Dynamics Simulation, J Wei and MY Zhang and S Li and S Li, CRYSTALS, 15, 484 (2025). (DOI: 10.3390/cryst15050484) (abstract)
Thermal behavior in FeCuCrCoNi high entropy alloy nanoparticles: an atomistic approach, M Ramirez and A Prada and FR Roco and K Queirolo and W Schmidt and F Corvacho and SE Baltazar and J Rogan and FJ Valencia, RSC ADVANCES, 15, 17695-17705 (2025). (DOI: 10.1039/d4ra08595g) (abstract)
Yielding in colloidal gels: From local structure to mesoscale strand breakage and macroscopic failure, H Bhaumik and TB Liverpool and CP Royall and RL Jack, PHYSICAL REVIEW E, 111, 055412 (2025). (DOI: 10.1103/PhysRevE.111.055412) (abstract)
Unveiling the critical role of crystal orientation in the incipient behavior of FCC FeNiCr multi-principal element alloy, X Zhang and J Fan and H Xiang and J Yan and W Li and W Zhao and Y Lu and K Lu and X Cai, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 297, 110389 (2025). (DOI: 10.1016/j.ijmecsci.2025.110389) (abstract)
Evaluating the chemical kinetics of aluminium/alumina/water reactions using molecular dynamics, H Zhao and YJ Zhang and YC Liu and ZH Huang, COMPUTATIONAL MATERIALS SCIENCE, 257, 113982 (2025). (DOI: 10.1016/j.commatsci.2025.113982) (abstract)
Molecular simulations reveal gas transport mechanisms in polyamide membranes, JH Qian and RY Wang and HA Wu and FC Wang and M Elimelech, JOURNAL OF MEMBRANE SCIENCE, 731, 124056 (2025). (DOI: 10.1016/j.memsci.2025.124056) (abstract)
The strength-ductility synergy relating to dislocation behavior in the Ti70-VNbMoCr solid-solution alloys with VEC increasing orderly, ZD Xu and BL Wu and JL Man and NF Zou and GS Duan and YD Liu and YC Feng, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 36, 8840-8859 (2025). (DOI: 10.1016/j.jmrt.2025.05.114) (abstract)
Inferring the lifetime of the ionic liquid monomer EMI+ in electrospray plumes from numerical and theoretical analyses, ATM Tahsin and E Petro, JOURNAL OF APPLIED PHYSICS, 137, 193303 (2025). (DOI: 10.1063/5.0253889) (abstract)
Thermodynamic properties of aluminum nanoparticles using gaussian approximation potentials, A Kumar and BJ Nagare and R Sharma, JOURNAL OF APPLIED PHYSICS, 137, 194301 (2025). (DOI: 10.1063/5.0262323) (abstract)
Morphology dominated deformation mechanism of ultrahard nanostructured diamond, ZR Liu and TF Xu and Y Zhang and A Geng and D Legut and RF Zhang, CARBON, 242, 120426 (2025). (DOI: 10.1016/j.carbon.2025.120426) (abstract)
Deformation-triggered pattern transformation and thermal modulation in periodic nanoporous graphene, P Shi and Y Chen and TY Xie and HD Zhou and YM Tu and T Guo and J Feng, THIN-WALLED STRUCTURES, 215, 113448 (2025). (DOI: 10.1016/j.tws.2025.113448) (abstract)
Titanium diboride-derived nanosheets enhance the mechanical properties of polyurethane: experiments and simulation, B Gaykwad and HSH Bharadwaj and A Bahirat and R Ranganathan and K Jasuja, NANOSCALE, 17, 15252-15266 (2025). (DOI: 10.1039/d5nr01185j) (abstract)
Simulation of the crystallization process of Ge2Sb2Te5 nanoconfined in superlattice geometries for phase change memories, D Acharya and OA El Kheir and S Marcorini and M Bernasconi, NANOSCALE, 17, 13828-13841 (2025). (DOI: 10.1039/d5nr00283d) (abstract)
Optimizing Convolutional Neural Networks: A Comprehensive Review of Hyperparameter Tuning Through Metaheuristic Algorithms, MQ Ibrahim and NK Hussein and D Guinovart and M Qaraad, ARCHIVES OF COMPUTATIONAL METHODS IN ENGINEERING, 32, 5123-5160 (2025). (DOI: 10.1007/s11831-025-10292-x) (abstract)
Vortices and antivortices in antiferroelectric PbZrO3, Y Liu and HZ Zhang and K Shapovalov and RM Niu and JM Cairney and XZ Liao and K Roleder and A Majchrowski and J Arbiol and P Ghosez and G Catalan, NATURE MATERIALS, 24 (2025). (DOI: 10.1038/s41563-025-02245-3) (abstract)
A Molecular Dynamics Simulation Study on Mechanical and Tribological Properties of SBR Composites Strengthened by Surface-Modified Silica, SG Guo and SH Wang and J Zhao and YD Yang, JOURNAL OF APPLIED POLYMER SCIENCE, 142 (2025). (DOI: 10.1002/app.57340) (abstract)
Exploration of the Ocimum americanum extract as a novel pickling agent for steel in sulfuric acid medium: electrochemical, surface modification, DFT, and MC simulation studies, A Sharma and A Saxena and J Kaur and V Mutreja and KK Yadav and AJ Obaidullah and DK Verma and KP Katin and E Berdimurodov, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 412 (2025). (DOI: 10.1140/epjp/s13360-025-06376-z) (abstract)
Reactive Molecular Dynamics Simulations of Iron Reduction on Lunar and Asteroidal Surfaces by Micrometeoroids and Solar Wind, D Shoji, ASTROPHYSICAL JOURNAL, 985, 143 (2025). (DOI: 10.3847/1538-4357/adcb3f) (abstract)
Unraveling the Molecular Mechanism of Transient Multilamellar Formation in Ethanol-Modified Vesicle Solutions, K Shibata and M Maeki and M Tokeshi and W Shinoda, LANGMUIR, 41, 13372-13380 (2025). (DOI: 10.1021/acs.langmuir.5c01139) (abstract)
Accurate Deep Potential Model of Temperature-Dependent Elastic Constants for Phosphorus-Doped Silicon, M Gao and XR Bie and Y Wang and YH Li and ZY Zhai and H Lyu and XD Zou, NANOMATERIALS, 15, 769 (2025). (DOI: 10.3390/nano15100769) (abstract)
A numerical investigation into the growth of TiNi thin films using molecular dynamics, MA Ichou and H Mes-adi and K Saadouni and T Mouhib, JOURNAL OF CRYSTAL GROWTH, 667, 128218 (2025). (DOI: 10.1016/j.jcrysgro.2025.128218) (abstract)
Effect of temperature on the nanoindentation behavior of single crystal GaN by molecular dynamics simulations, ZJ Zhang and ZQ Zhang and YY Wang and ZR Zhao and ZH Yu and WJ Xing and D Zhao and YH Niu and B Zhu and HW Zhao, VACUUM, 239, 114423 (2025). (DOI: 10.1016/j.vacuum.2025.114423) (abstract)
Preferential grain boundary migration during annealing of cold-rolled pure Ni investigated by in-situ EBSD, XJ Ye and W Liu and B Zhang and BB Yang and YP Li and ZK Han and YF Zhang and Z Zhang, MATERIALS CHEMISTRY AND PHYSICS, 343, 130963 (2025). (DOI: 10.1016/j.matchemphys.2025.130963) (abstract)
Effect and regulation of pore defects on mechanical properties of graphene, Y Liu and JG Guo and ZN Zhao, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 206, 112870 (2025). (DOI: 10.1016/j.jpcs.2025.112870) (abstract)
Unraveling the structure and thermophysical property of heterogeneous eutectic salt by machine learning potential for solar thermal energy storage, WG Zhang and HQ Tian and TY Liu, SUSTAINABLE MATERIALS AND TECHNOLOGIES, 45, e01451 (2025). (DOI: 10.1016/j.susmat.2025.e01451) (abstract)
Molecular dynamics study of the effects of deposition parameters on Si0.5Ge0.5 film growth on Ge(100) substrate, JN Xie and T Lin and CL Wang, COMPUTATIONAL MATERIALS SCIENCE, 256, 113981 (2025). (DOI: 10.1016/j.commatsci.2025.113981) (abstract)
Accurate Ti-Al-Nb ternary interatomic potential development using deep neural networks for TiAl PST single crystals, TL Tan and XJ Han and YZ Liu and H Wang and XG Lu and Y Chen, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 205002 (2025). (DOI: 10.1088/1361-648X/adcdb2) (abstract)
Electric Field-Induced Thermal Conductivity Switching in Low- Temperature Hybrid Perovskites via Crystal Symmetry Reduction, YT Yu and J Yang and A Jain and M Chen and HY Li and WL Ong, SMALL, 21 (2025). (DOI: 10.1002/smll.202500407) (abstract)
Microscale Investigation on the Monotonic Tension and Fatigue Deformation-Failure Mechanisms of TiC/Ti6Al4V Composites, ZF Hu and ZQ Zhang and C Li and R Sun and I Elbugdady and W Li, FATIGUE & FRACTURE OF ENGINEERING MATERIALS & STRUCTURES, 48, 3416-3433 (2025). (DOI: 10.1111/ffe.14679) (abstract)
Unraveling Multiphase Growth Dynamics of Phosphorus on Ag(111): Machine Learning-Driven Design Principles for Controlled Synthesis, C He and L Dong and WL Yang and SG Xu and CM Zhao and LZ Tang and PY Qin and XX Dong and H Xu, ADVANCED FUNCTIONAL MATERIALS, 35 (2025). (DOI: 10.1002/adfm.202506096) (abstract)
Challenges and opportunities in exascale fusion simulations, M Garcia- Gasulla and MJ Mantsinen, NATURE REVIEWS PHYSICS, 7, 355-364 (2025). (DOI: 10.1038/s42254-025-00830-8) (abstract)
Strain Soliton Activated Gliding for Length Invariant Friction, JC Ji and ML Yu and WL Guo and CF Chen and ZH Zhang, NANO LETTERS, 25, 8789-8795 (2025). (DOI: 10.1021/acs.nanolett.5c01903) (abstract)
Study on grain size dependence of mechanical properties of nano-grained Cu-Ni alloy thin films using molecular dynamics and pulsed electrodeposition, H Kumar and S Banerjee and S Pramanik and MM Ghosh, MATERIALS SCIENCE AND TECHNOLOGY (2025). (DOI: 10.1177/02670836251342323) (abstract)
Water Clustering Modulates Activity and Enables Hydrogenated Product Formation during Carbon Monoxide Electroreduction in Aprotic Media, H Fejzic and R Kumar and RJ Gomes and LL He and TJ Houser and J Kim and M Mohebi and N Molten and CV Amanchukwu, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 18445-18459 (2025). (DOI: 10.1021/jacs.4c07865) (abstract)
On the Possibility of Chiral Symmetry Breaking in Liquid Hydrogen Peroxide, R Menta and PG Debenedetti and R Car and PM Piaggi, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 5335-5342 (2025). (DOI: 10.1021/acs.jpcb.5c01780) (abstract)
Hydrophobic Interactions in Aqueous Osmolyte Solutions: Thermodynamics of Solvation and Implication on Protein Stability, CJD Foumthuim, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 5150-5165 (2025). (DOI: 10.1021/acs.jpcb.5c00785) (abstract)
Factors associated with reaching maintenance therapy in patients with advanced biliary tract cancer treated with durvalumab: Real-world results from a multicenter and multinational study, M Rimini and L Fornaro and FL Prinzi and MD Rizzato and A Saborowski and L Antonuzzo and F Rossari and T Satake and F Peeters and C Vivaldi and T Pressiani and J Lucchetti and JW Kim and O Abidoye and IG Rapposelli and S Tamberi and F Finkelmeier and G Giordano and C Pircher and HJ Chon and C Braconi and A Qaisar and C Pirrone and F Castet and E Tamburini and C Yoo and A Parisi and A Diana and M Scartozzi and GW Prager and A Avallone and M Schirripa and I Kim and L Perkhofer and E Oneda and M Verrico and N Couto and J Adeva and SL Chan and GP Spinelli and N Personeni and I Garajova and MG Rodriquenz and S Leo and CM Alvim and R Roque and G Farinea and F Salani and A De Rosa and D Lavacchi and S Camera and M Ikeda and J Dekervel and M Niger and R Balsano and G Tonini and S Corallo and MS Kang and T Bekaii-Saab and L Esposito and A Boccaccino and F Vitiello and V Himmelsbach and M Landriscina and SA Djaballah and G Tesini and G Masi and A Vogel and S Lonardi and L Rimassa and A Casadei-Gardini, INTERNATIONAL JOURNAL OF CANCER, 157, 1246-1259 (2025). (DOI: 10.1002/ijc.35481) (abstract)
Unexpected density functional dependence of the antipolar Pbcn phase in HfO2, D Fan and TY Zhu and S Liu, NPJ COMPUTATIONAL MATERIALS, 11, 140 (2025). (DOI: 10.1038/s41524-025-01647-w) (abstract)
Analysis of the Evolutionary Process of Spatial Microdamage Propagation in Silicon Nitride Bearings Using Deep Learning-Driven Molecular Dynamics, NX Wu and S Liao and X Ning and H Chen and WW Hu and F Dong, LANGMUIR, 41, 13000-13012 (2025). (DOI: 10.1021/acs.langmuir.5c00466) (abstract)
Tailoring Electrochemical Properties of Ether-Based Solvents through Fluorination-Driven Solvation Control, SK Barik and S Das Adhikari and H Kumar, ACS APPLIED ENERGY MATERIALS, 8, 7673-7683 (2025). (DOI: 10.1021/acsaem.5c00893) (abstract)
Grain Boundary Effects and Stress-Diffusion Coupling in Na3OCl Antiperovskite for Sodium-Ion Batteries: A Molecular Dynamics Study, AA Cheenady and K Rajan, ACS APPLIED ENERGY MATERIALS, 8, 7310-7321 (2025). (DOI: 10.1021/acsaem.5c00689) (abstract)
Internal friction of grain boundaries in two-dimensional Yukawa solids, SY Lu and D Huang and C Liang and Y Feng, PHYSICAL REVIEW B, 111, 174112 (2025). (DOI: 10.1103/PhysRevB.111.174112) (abstract)
Deep-learning interatomic potentials of the ε - ZrX2 series (X = H, D, and T), KY Cheng and XJ Cheng and MY Shi and XY Zhou and JH Deng and G Jiang and JG Du, PHYSICAL REVIEW E, 111, 055303 (2025). (DOI: 10.1103/PhysRevE.111.055303) (abstract)
Design and evaluation method of erosion-resistant and wear-resistant CoCrFeMnNi high-entropy alloy coating based on molecular dynamics simulation and machine learning, YH Liu and JW Xie and L Tang, CORROSION SCIENCE, 254, 113048 (2025). (DOI: 10.1016/j.corsci.2025.113048) (abstract)
Multiscale modeling advances in MOF-based membranes for heavy metals separation from aqueous solutions, NK Bajgiran and S Majidi and J Azamat and H Erfan-Niya, COMPUTATIONAL MATERIALS SCIENCE, 256, 113979 (2025). (DOI: 10.1016/j.commatsci.2025.113979) (abstract)
Using MD simulation to evaluate the effects of working fluid, wall material, and wall layering of a nano-grooved flat plate heat pipe, G Ahmadi and M Ameri and A Jahangiri, CASE STUDIES IN THERMAL ENGINEERING, 72, 106331 (2025). (DOI: 10.1016/j.csite.2025.106331) (abstract)
Reactive molecular dynamics study of pyrolysis mechanism of aviation kerosene (RP-3)/ethanol blended fuel, XL Zhao and ZW Wang and Y Zhang and ZX Zhang and JT Xiao, PROCESS SAFETY AND ENVIRONMENTAL PROTECTION, 199, 107302 (2025). (DOI: 10.1016/j.psep.2025.107302) (abstract)
Structure making and breaking effects of ions on the anomalous diffusion of water revealed by machine learning potentials, JF Liu and XC Zhou and X He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 12438-12452 (2025). (DOI: 10.1039/d5cp01180a) (abstract)
Rigid-flexible synergy dual-gradient microwrinkled strain sensor for machine learning-assisted wearable technology, ZM Chu and LM Fu and DS Huang and YZ Song and JY Liu and XX Fan and JF Wang and W Zhang, CHEMICAL ENGINEERING JOURNAL, 515, 163818 (2025). (DOI: 10.1016/j.cej.2025.163818) (abstract)
Structural reconfiguration of interacting multi-particle systems through parametric pumping, QH Mao and B Wu and B VanSaders and HM Jaeger, NATURE COMMUNICATIONS, 16, 4637 (2025). (DOI: 10.1038/s41467-025-59631-3) (abstract)
Atomistic insight into enhanced ionic conductivity in mixed halide sodium ion conductor Na3YClxBr6-x, TI Ri and KC Ri and IJ Kim and JR Hwang and CJ Yu, APPLIED PHYSICS LETTERS, 126, 203904 (2025). (DOI: 10.1063/5.0257157) (abstract)
Interstitial solute segregation at triple junctions: Implications for nanomaterialsand a case study of hydrogen in palladium, N Tuchinda and M Wagih and CA Schuh, PHYSICAL REVIEW MATERIALS, 9, 056002 (2025). (DOI: 10.1103/PhysRevMaterials.9.056002) (abstract)
Novel All-Polymer Nanocomposites Enable Manipulation of Mechanical Properties via Self-Assembly, JJ Qu and TK Yue and HH Zhao and YL Chen and LQ Zhang and J Liu, MACROMOLECULES, 58, 5395-5407 (2025). (DOI: 10.1021/acs.macromol.4c02696) (abstract)
Molecular dynamics simulation of competitive crystal growth of in SiC with different nuclei: Temperature-dependent crystallization and defect formation, TH Gao and QL Pan and KW Li and GY Liu and WJ Yan, MICRO AND NANOSTRUCTURES, 205, 208209 (2025). (DOI: 10.1016/j.micrna.2025.208209) (abstract)
Influence of Yttria Nanoclusters on the Void Nucleation in BCC Iron During Multi-Axial Tensile Deformation: A Molecular Dynamics Simulation, ZY Wei and YJ Sun and YS Hu and L Peng and JY Shi and YF Shi and SM Chen and YY Ma, CRYSTALS, 15, 476 (2025). (DOI: 10.3390/cryst15050476) (abstract)
Study on the Dissolution Mechanism of Aviation Hydraulic Oil-Nitrogen Gas Based on Molecular Dynamics, QT Guo and CM Zhang and H Zhang and TL Zhang and DH Meng, PROCESSES, 13, 1564 (2025). (DOI: 10.3390/pr13051564) (abstract)
Thermal conductivity of pure silicon oxycarbide glass predicted from Wigner transport theory, XK Gu and S Hu and F Xie and L Cao and X Zhang, MOLECULAR SIMULATION, 51, 493-503 (2025). (DOI: 10.1080/08927022.2025.2503326) (abstract)
Exploring Cellulose Fast Pyrolysis Secondary Reactions Through Reactive Molecular Dynamics and Direct Insertion Probe Fourier Transform Ion Cyclotron Resonance Mass Spectrometry, V Sierra-Jimenez and T Voellinger and V Carré and F Chejne and S Schramm and F Aubriet and M Garcia-Perez, ENERGY & FUELS, 39, 9860-9873 (2025). (DOI: 10.1021/acs.energyfuels.5c01308) (abstract)
A new method of calculation of the thermodynamic properties of point defects in concentrated solid solutions: An application to VNbMoTaW alloy, AG Lipnitskii and VN Maksimenko and AV Vyazmin and AI Kartamyshev and DO Poletaev, COMPUTATIONAL MATERIALS SCIENCE, 256, 113945 (2025). (DOI: 10.1016/j.commatsci.2025.113945) (abstract)
Interfacial thermal signature of electrode/electrolyte interfaces and its effect on charge storage performance during charging of electrochemical energy storage devices, M Hamza and BA Mei and JY Li and MAA Khan and HH Feng and ZX Zuo and R Xiong, APPLIED THERMAL ENGINEERING, 274, 126660 (2025). (DOI: 10.1016/j.applthermaleng.2025.126660) (abstract)
Two-fold effect of compressive stress on stacking-fault tetrahedron formation in face-centered cubic metals, XY Liu and HX Xie, PHYSICA B-CONDENSED MATTER, 713, 417388 (2025). (DOI: 10.1016/j.physb.2025.417388) (abstract)
Effects of irradiation-induced defects and grain orientations on the indentation behaviors of a Fe9Cr ferritic model alloy, P Song and HL Yang and YS Hu and JY Shi, JOURNAL OF NUCLEAR MATERIALS, 614, 155867 (2025). (DOI: 10.1016/j.jnucmat.2025.155867) (abstract)
Coarse-Grained DNA Models: Bridging Scales Through Extended Dynamics, M Soñora and LHS Santos and A Alba and A Ballesteros-Casallas and S Pantano, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 15, e70028 (2025). (DOI: 10.1002/wcms.70028) (abstract)
Toward Molecular Simulation Guided Design of Next-Generation Membranes: Challenges and Opportunities, S Mahajan and Y Li, LANGMUIR, 41, 12388-12402 (2025). (DOI: 10.1021/acs.langmuir.4c05181) (abstract)
Structure and Synthesizability of Iron-Sulfur Metal-Organic Frameworks, JM Mao and NX Jiang and A Darù and AS Filatov and JE Burch and J Hofmann and SM Vornholt and KW Chapman and JS Anderson and AL Ferguson, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 17651-17667 (2025). (DOI: 10.1021/jacs.4c16341) (abstract)
Harmonizing Adsorption and Diffusion in Active Learning Campaigns of Gas Separations in a MOF, E Osaro and M LaCapra and YJ Colón, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 9877-9891 (2025). (DOI: 10.1021/acs.jpcc.5c00922) (abstract)
Orientations of Water Molecules near Globular Protein and Lipid Membrane, VP Voloshin, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 5224-5233 (2025). (DOI: 10.1021/acs.jpcb.5c00775) (abstract)
Study of self-assembly behavior and ionic conductivity of conjugated liquid crystals with T-shaped facial-polyphilic structure, ZW Liu and YY Sun and BX Dong and SN Patel and PF Nealey and FA Escobedo and CK Ober, SCIENCE ADVANCES, 11, eadt8303 (2025). (DOI: 10.1126/sciadv.adt8303) (abstract)
Machine-learning molecular dynamics simulations of shock response and spallation behavior in PPTA crystals, L Liu and JF Shi and D Song and CQ Miao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 11684-11699 (2025). (DOI: 10.1039/d5cp00251f) (abstract)
Machine Learning for the Prediction of Thermodynamic Properties in Amorphous Silicon, N Amigo, APPLIED SCIENCES-BASEL, 15, 5574 (2025). (DOI: 10.3390/app15105574) (abstract)
Polishing mechanism of single-crystal silicon in fixed-abrasive chemical mechanical polishing with different solutions, XZ Yang and SL Zhang and FM Lian and X Yang and K Yamamura and ZD Jiang, APPLIED SURFACE SCIENCE, 705, 163494 (2025). (DOI: 10.1016/j.apsusc.2025.163494) (abstract)
Atomic insight into the interfacial reactions in Ni-Sn-Cu systems: A TEM and molecular dynamic study, YH Du and XL Ji and YS Wang and AW Liu and F Guo, APPLIED SURFACE SCIENCE, 705, 163507 (2025). (DOI: 10.1016/j.apsusc.2025.163507) (abstract)
Frustrated crystallization kinetics in marginally mismatched binary self-assembly driven by depletion interactions, ST Shahriar and C Feltman and S Machler and N Tanjeem, SOFT MATTER, 21 (2025). (DOI: 10.1039/d5sm00433k) (abstract)
Dynamics and rupture of doped motility induced phase separation, RFQ García and E Chacón and P Tarazona and C Valeriani, SOFT MATTER, 21 (2025). (DOI: 10.1039/d5sm00134j) (abstract)
Anisotropic ablation mechanism of single crystal diamond surface in ultrafast laser processing: A molecular dynamics study, XS He and R Chen and J Xie, OPTICS AND LASER TECHNOLOGY, 190, 113171 (2025). (DOI: 10.1016/j.optlastec.2025.113171) (abstract)
Efficient moment tensor machine-learning interatomic potential for accurate description of defects in Ni-Al Alloys, JT Wang and PT Liu and HY Zhu and MF Liu and H Ma and Y Chen and Y Sun and XQ Chen, PHYSICAL REVIEW MATERIALS, 9, 053805 (2025). (DOI: 10.1103/PhysRevMaterials.9.053805) (abstract)
Oil detachment and wettability reversal mechanism by gemini surfactants and divalent ions on oil-wet quartz surfaces, ZC Yan and XF Li and L Zhang and KX Wei and L Zhu and TC Huo and C Yan and QZ Xue, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 721, 137221 (2025). (DOI: 10.1016/j.colsurfa.2025.137221) (abstract)
Enhancement of thermal transport via electrostatic surface modification by ionic organic additives under electric fields: A molecular dynamics study, HY Sun and D Surblys and T Ohara, APPLIED THERMAL ENGINEERING, 274, 126803 (2025). (DOI: 10.1016/j.applthermaleng.2025.126803) (abstract)
In silico design and experimental validation of a high-entropy perovskite oxide for SOFC cathodes, J Kala and V Dhongde and S Ghosh and M Gupta and S Basu and BK Mani and MA Haider, JOURNAL OF MATERIALS CHEMISTRY A, 13, 21916-21928 (2025). (DOI: 10.1039/d4ta08251f) (abstract)
Initial pyrolysis behavior and char formation characteristics of lignin based on reactive molecular dynamics simulation, Y Sakurai and R Kameda and M Hiratsuka and J Kobayashi, CHEMICAL ENGINEERING SCIENCE, 310, 121531 (2025). (DOI: 10.1016/j.ces.2025.121531) (abstract)
Electrocapillary-Driven Metal Expulsion in Post-Transition Metal-Based Liquid Alloys, XC Zhang and YX Wang and F Gholampoursaadi and JM Goh and GK Li and JZ Liu and M Mayyas, ADVANCED FUNCTIONAL MATERIALS, 35 (2025). (DOI: 10.1002/adfm.202505583) (abstract)
GPU Accelerated Hybrid Particle-Field Molecular Dynamics: Multi- Node/Multi-GPU Implementation and Large-Scale Benchmarks of the OCCAM Code, R Esposito and G Mensitieri and YL Zhou and ZY Lu and Y Zhao and T Kawakatsu and G Milano, JOURNAL OF COMPUTATIONAL CHEMISTRY, 46, e70126 (2025). (DOI: 10.1002/jcc.70126) (abstract)
Experimentally validated inverse design of FeNiCrCoCu MPEAs and unlocking key insights with explainable AI, FX Wang and AG Iwanicki and AT Sose and LA Pressley and TM McQueen and SA Deshmukh, NPJ COMPUTATIONAL MATERIALS, 11, 124 (2025). (DOI: 10.1038/s41524-025-01600-x) (abstract)
One-Step Synthesis of Graphene-Based Hybrid Structures with Surface Microspheres with a Template-Free Method, F Wu and XY Chen and H Zhang and Y Zhao, LANGMUIR, 41, 12499-12509 (2025). (DOI: 10.1021/acs.langmuir.5c00259) (abstract)
Degradation state prediction of IGBT based on optimized variational mode decomposition and hybrid models, DQ He and YB Wang and JX Wu and ZZ Jin and M Zhao and YJ Chen, ELECTRICAL ENGINEERING, 107, 11847-11867 (2025). (DOI: 10.1007/s00202-025-03126-3) (abstract)
Metallic Glass Nanoparticles Synthesized via Flash Joule Heating, H Wang and N Makowski and YY Ma and X Fan and SA Maclean and J Lipton and J Meng and JA Röhr and M Li and AD Taylor, ACS NANO, 19, 19806-19817 (2025). (DOI: 10.1021/acsnano.5c02173) (abstract)
Directional Water Transport in Flexible Nanochannels, PH Jiao and SP Jiao, ACS APPLIED MATERIALS & INTERFACES, 17, 31285-31294 (2025). (DOI: 10.1021/acsami.5c04709) (abstract)
Molecular insights into the effect of hydrocarbon gas composition characteristics on tight oil migration, YN Zhang and XJ Dou and WT Zhou and C Lu, SCIENTIFIC REPORTS, 15, 16970 (2025). (DOI: 10.1038/s41598-025-02095-8) (abstract)
Voids in Ionic Liquids-What Simulations, Hard-Sphere Theories, and Gas Solubilities Indicate About Positronium Lifetime Estimates, S Palchowdhury and M Maroncelli, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 5284-5298 (2025). (DOI: 10.1021/acs.jpcb.5c01997) (abstract)
Medical drug delivery analysis using molecular dynamics simulation of tomudex; thymidylate synthase inhibitor, P Karimi and H Mashhadimoslem and M Taheri and H Fgaier and AA Alhammadi and A Elkamel, MATERIALS CHEMISTRY AND PHYSICS, 343, 131002 (2025). (DOI: 10.1016/j.matchemphys.2025.131002) (abstract)
Research of temperature rise effect and wear characteristics of the armature-rail interface under high-speed sliding electrical contact conditions, CL Fan and L Zhang and SS Liu and H Geng and J Wang and G Wang, TRIBOLOGY INTERNATIONAL, 210, 110764 (2025). (DOI: 10.1016/j.triboint.2025.110764) (abstract)
Substitution of Y, Ce, and Th for La in LaBeH8 as a path towards lower synthesis pressures of superconducting hydrides, Y Ma and J Luo and S Meng and X Zhong and GT Liu and HY Liu and YM Ma, PHYSICAL REVIEW B, 111, 184512 (2025). (DOI: 10.1103/PhysRevB.111.184512) (abstract)
Spall damage of Invar alloys under shock loading: Interplay between segregation bands, grain boundaries and deformation twins, ZM Tang and S Chen and XT Yao and ZY Jiao and Y Wang and YP Zhang and YY Yu and CM Hu and JB Hu, MATERIALS & DESIGN, 254, 114079 (2025). (DOI: 10.1016/j.matdes.2025.114079) (abstract)
Molybdenum segregation at grain boundaries in a nanograined Ni-Mo alloy: Implications for yielding behavior and plastic deformation modes, SH Hao and JX Li and K Yamanaka and A Chiba, COMPUTATIONAL MATERIALS SCIENCE, 256, 113973 (2025). (DOI: 10.1016/j.commatsci.2025.113973) (abstract)
Uptake of Eu(III) by C-S-H phases in CaCl2 solution in presence of EDTA: A molecular dynamics study, I Androniuk and AK Thumm and A Skerencak-Frech and M Altmaier and X Gaona, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1250, 115271 (2025). (DOI: 10.1016/j.comptc.2025.115271) (abstract)
Spectral model for grain boundary segregation in systems with strong solute-solute interactions, G Marchiy and D Samsonov and E Mukhin, ACTA MATERIALIA, 294, 121044 (2025). (DOI: 10.1016/j.actamat.2025.121044) (abstract)
Electronic effects in radiation-induced collision cascades in nickel, AE Sand and GP Kiely and A Tamm and AA Correa, PHYSICAL REVIEW MATERIALS, 9, 053603 (2025). (DOI: 10.1103/PhysRevMaterials.9.053603) (abstract)
Mechanics of granular distribution of aligned carbon nanotube bundles, B Goh and J Choi, NANOSCALE, 17 (2025). (DOI: 10.1039/d5nr00539f) (abstract)
Effects of feature sizes on Cu/CoCrFeNi polycrystalline metallic multilayers, T Fu and CY Li and XL Li and H Hu and XH Peng, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 36, 8179-8190 (2025). (DOI: 10.1016/j.jmrt.2025.05.084) (abstract)
Graphene/hexagonal boron nitride hetero-fillers for enhanced interfacial thermal conductance in polymer nanocomposites, YZ Yang and R Yang and HZ Song and J Yang and YY Zhang, COMPOSITES COMMUNICATIONS, 57, 102453 (2025). (DOI: 10.1016/j.coco.2025.102453) (abstract)
Caterpillar-inspired electromagnetic dual-function cuniculi composites for efficient broad bandwidth microwave absorption, X Li and JP Ma and X Zhou and WP Zhong and XC Wang and HY Mi and CT Liu and CY Shen, CHEMICAL ENGINEERING JOURNAL, 515, 163559 (2025). (DOI: 10.1016/j.cej.2025.163559) (abstract)
Rejuvenation mechanism of metallic glass based on stress triaxiality: Synergistic effect of plastic deformation and hydrostatic stresses, RT Wan and ZL Long and YX Cui and LD You, MATERIALS TODAY COMMUNICATIONS, 46, 112813 (2025). (DOI: 10.1016/j.mtcomm.2025.112813) (abstract)
pH-driven interfacial bond dynamics enable high-efficiency low-damage polishing of fused silica with CeO2 based slurries, FK Li and Y Bai and HX Hu and GB Qiao and LZ Li and F Zhang and XJ Zhang, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 341, 118896 (2025). (DOI: 10.1016/j.jmatprotec.2025.118896) (abstract)
Molecular Dynamic Simulations Insight Into the Structural Evolution and Mechanical Property of Segmented Polyamide Copolymer Under Deformation, J Jiang and QY Tang and SL Lin and L Zhao and ZH Xi, JOURNAL OF POLYMER SCIENCE, 63, 2556-2567 (2025). (DOI: 10.1002/pol.20250194) (abstract)
Chatter feature extraction for milling thin-walled parts based on GWO- VMD and CMSE, XZ Wang and CL You and XG Li and SJ Ma and N Hou and GQ Song and MH Wang, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 138, 2529-2542 (2025). (DOI: 10.1007/s00170-025-15693-7) (abstract)
Edge-Dependent Step-Flow Growth Mechanism in β-Ga2O3 (100) Facet at the Atomic Level, Q Li and JL Zhao and N Lin and XF Cheng and X Zhao and ZJ Liu and ZT Jia and MY Hua, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 5101-5108 (2025). (DOI: 10.1021/acs.jpclett.5c00461) (abstract)
Anisotropic Thermal Conductivity in Imine-Linked Two-Dimensional Polymer Films Produced by Interfacial Polymerization, YX Liang and KA Treaster and A Majumder and M Settipalli and K Panda and S Godse and R Roy and R Mali and ZY Wang and YX Luan and PJ Hu and K Searles and DC McLeod and KA Page and D Bhagwandin and E Meyhofer and P Reddy and AJH McGaughey and AM Evans and JA Malen, ACS NANO, 19, 19009-19017 (2025). (DOI: 10.1021/acsnano.4c17126) (abstract)
Mechanical and Machining Properties of InP Wafers: A Combined Study via Theoretical Calculations, Molecular Dynamics Simulations, and Experimental Validation, XN Wen and JY Deng and ZL Bai and JC Geng and H Wei and HB Liu and F Qiu and F Hui, LANGMUIR, 41, 12450-12464 (2025). (DOI: 10.1021/acs.langmuir.4c05263) (abstract)
Theoretical investigation of vibrational energy transfer of water at the gas/liquid interface around 3400 cm-1, RH Zheng and WM Wei, JOURNAL OF CHEMICAL PHYSICS, 162, 184101 (2025). (DOI: 10.1063/5.0268335) (abstract)
Nanoscale surface effects on heterogeneous vapor bubble nucleation, P Sullivan and D Dockar and R Pillai, JOURNAL OF CHEMICAL PHYSICS, 162, 184501 (2025). (DOI: 10.1063/5.0259208) (abstract)
Phase behavior and dissociation kinetics of lamins in a polymer model of progeria, HA Hameed and J Paturej and A Erbas, JOURNAL OF CHEMICAL PHYSICS, 162, 185101 (2025). (DOI: 10.1063/5.0265578) (abstract)
You reap what you sow: On the impact of nuclei morphology on seeded molecular dynamics simulations, KE Blow and GC Sosso and D Quigley, JOURNAL OF CHEMICAL PHYSICS, 162, 184503 (2025). (DOI: 10.1063/5.0261353) (abstract)
Molecular dynamics simulations of stretch-induced crystallization of polyethylene-grafted-graphene/polyethylene system, YQ Ming and JL Wen and C Cheng and TF Hao and J Yang and YJ Nie, POLYMER, 331, 128534 (2025). (DOI: 10.1016/j.polymer.2025.128534) (abstract)
A molecular dynamics framework to simulate the irradiation-induced helium generation in nickel-based alloys, IC Njifon and JJ Gabriel and E Torres, JOURNAL OF NUCLEAR MATERIALS, 614, 155882 (2025). (DOI: 10.1016/j.jnucmat.2025.155882) (abstract)
Controlled polymorphic competition - A path to tough and hard ceramics, DG Sangiovanni and A Kjellén and F Trybel and LJS Johnson and M Odén and F Tasnádi and IA Abrikosov, ACTA MATERIALIA, 294, 121121 (2025). (DOI: 10.1016/j.actamat.2025.121121) (abstract)
Effects of crystal lattice integrity on molybdenum sputtering with a combined steady-state incident atom distribution theory and MD simulation, HL Huang and GY Zhang and JX Ning and WR Ni and L Cai and XD Wang, ACTA MATERIALIA, 294, 121128 (2025). (DOI: 10.1016/j.actamat.2025.121128) (abstract)
Shock Wave-Induced Degradation of Polyethylene and Polystyrene: A Reactive Molecular Dynamics Study on Nanoplastic Transformation in Aqueous Environments, T Panczyk and M Cichy and M Panczyk, MOLECULES, 30, 2164 (2025). (DOI: 10.3390/molecules30102164) (abstract)
Structural Influences on Lithium-Ion Transport in Bismuth Oxides: A Molecular Dynamics Approach, SB You and BJ Kim and YN Ahn, MATERIALS, 18, 2287 (2025). (DOI: 10.3390/ma18102287) (abstract)
Experimental and computational study of ecofriendly synthesis of silver nanoparticles from natural extracts: Self-controlled nucleation and growth, and colorimetric detection of heavy metal ions, T Wonglakhon and N Jommala and S Laksee and P Nuengmatcha and B Ninwong and D Zahn and Y Thepchuay, SURFACES AND INTERFACES, 68, 106618 (2025). (DOI: 10.1016/j.surfin.2025.106618) (abstract)
Reactive atomistic insights into oxidation dynamics and wettability of ultrafast laser-treated titanium surfaces, IS Omeje and D Iabbaden and P Ganster and TE Itina, SURFACES AND INTERFACES, 68, 106537 (2025). (DOI: 10.1016/j.surfin.2025.106537) (abstract)
Molecular dynamics investigation of shock-induced microstructure evolution in single crystalline CoCrNi medium entropy alloy, YT Li and LP Zhu and L Qiao and SG Ma and TW Zhang and JY Liang and D Zhao and ZH Wang, JOURNAL OF APPLIED PHYSICS, 137, 185102 (2025). (DOI: 10.1063/5.0266046) (abstract)
Water-Mediated Interactions between Glycans Are Weakly Repulsive and Unexpectedly Long-Ranged, S Shin and ML Mugnai and D Thirumalai, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 17448-17458 (2025). (DOI: 10.1021/jacs.5c04126) (abstract)
NaCl Ion Pairing at Liquid-Insulator and Liquid-Conductor Interfaces, A Dodin, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 9572-9579 (2025). (DOI: 10.1021/acs.jpcc.5c02501) (abstract)
Molecular Dynamics Study of the Correlation Between Local Diffusivity of Water Molecules and Ice Nucleation in the Vicinity of a Nanostructured Surface, S Masuda and R Matsumoto and M Shibahara, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 46, 97 (2025). (DOI: 10.1007/s10765-025-03555-z) (abstract)
Circular Economy in Action: Green Synthesis of Mesoporous Silica Nanoparticles from Rice Husk Waste for Biomedical and Industrial Applications, MA Sattar, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 13, 7617-7630 (2025). (DOI: 10.1021/acssuschemeng.5c02582) (abstract)
Selective Excitation of IR-Inactive Modes via Vibrational Polaritons: Insights from Atomistic Simulations, XW Ji and TE Li, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 5034-5042 (2025). (DOI: 10.1021/acs.jpclett.5c00848) (abstract)
Revealing the role of ripples in phonon modes for MoS2 and MoSe2: insights from molecular dynamics and machine learning, GBG de Souza and SB Hancock and DP Landau and Y Abate and R de Paiva and V Nascimento, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27 (2025). (DOI: 10.1039/d5cp00163c) (abstract)
Physics-Guided Neural Networks for Transferable Property Prediction in Architecturally Diverse Copolymers, SL Jiang and MA Webb, MACROMOLECULES, 58, 4971-4984 (2025). (DOI: 10.1021/acs.macromol.5c00720) (abstract)
Static, dynamic and electronic properties of some trivalent liquid rare earth metals near melting: ab initio and neural network simulations, BG del Rio and LE González, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 11289-11299 (2025). (DOI: 10.1039/d5cp00765h) (abstract)
Nanoscale insights into vibration-induced heterogeneous ice nucleation, PX Chen and R Pillai and S Datta, NANOSCALE, 17, 14172-14182 (2025). (DOI: 10.1039/d5nr00326a) (abstract)
Interspecies interactions in dual, fibrous gels enable control of gel structure and rheology, ML Mugnai and RT Batoum and E Del Gado, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2423293122 (2025). (DOI: 10.1073/pnas.2423293122) (abstract)
Molecular insights into chromatography: Automated workflows for the virtual design of methacrylate-based chromatography resins, T Ballweg and M Liu and A Mama and W Wenzel and M Franzreb, JOURNAL OF CHROMATOGRAPHY A, 1754, 466027 (2025). (DOI: 10.1016/j.chroma.2025.466027) (abstract)
SiO2 nanoparticles in molten LiCl-KCl eutectic for enhanced heat storage capacity: Insight from molecular dynamics with machine learning potentials, F Liang and SB Xi and J Ding and JF Lu and DJ Lee and SL Liu, APPLIED THERMAL ENGINEERING, 274, 126777 (2025). (DOI: 10.1016/j.applthermaleng.2025.126777) (abstract)
Structural evolution of Ca4Al3Mg metallic glass during rapid solidification processing investigated by molecular dynamics simulations, JC Ji and SM Zhu and H Li, THEORETICAL CHEMISTRY ACCOUNTS, 144, 36 (2025). (DOI: 10.1007/s00214-025-03194-5) (abstract)
Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations, A Cangi and L Fiedler and B Brzoza and KR Shah and TJ Callow and D Kotik and S Schmerler and MC Barry and JM Goff and A Rohskopf and DJ Vogel and N Modine and AP Thompson and S Rajamanickam, COMPUTER PHYSICS COMMUNICATIONS, 314, 109654 (2025). (DOI: 10.1016/j.cpc.2025.109654) (abstract)
The origin of the anomalous expansion of the first peak in the radial distribution function during the rapid solidification of tantalum metal, YQ Jiang and DD Wen and Q Xu and J Lv and R Zhao and P Peng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27 (2025). (DOI: 10.1039/d5cp00247h) (abstract)
Effect of contact electrification on the adhesion behavior of copper/ polydimethylsiloxane interface: An atomic-scale investigation, J Wu and WM Zhu and Q Wen and JP Cao and Q Cao, APPLIED SURFACE SCIENCE, 704, 163397 (2025). (DOI: 10.1016/j.apsusc.2025.163397) (abstract)
The intricate relationship between the cooling rate, atomic structure, and mechanical properties of the refractory metal Ta, YQ Jiang and WX He and R Zhao and P Peng, CRYSTENGCOMM, 27 (2025). (DOI: 10.1039/d5ce00420a) (abstract)
Strengthening effect in aluminum-graphene nanolayered composites via interface engineering, D Kim and J Choi and S Ryu and SM Han, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 938, 148440 (2025). (DOI: 10.1016/j.msea.2025.148440) (abstract)
Effects of silicone oil coating on interfacial space charge behavior in XLPE-EPDM composite insulation structures, JT Zhao and YY Ren and Y Wang and ZP Lv and JH Gao and YM Zhou and LQ Yu and K Wu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 58, 195503 (2025). (DOI: 10.1088/1361-6463/adb6b7) (abstract)
Synthetic nucleic-acid droplets: a bioprogramming platform for designer microliquids, H Udono and T Maruyama and NN Evangelista and N Yoshida and Y Aizaki and K Goraku and K Takagi and R Hasegawa and M Takinoue, POLYMER JOURNAL, 57, 845-862 (2025). (DOI: 10.1038/s41428-025-01050-8) (abstract)
Phonon Localization and a Boson-Peak-Like Anomaly in Twisted Penta- PdSe2 Bilayer, CX Zhang and YY Chen and Q Wang and P Jena, NANO LETTERS, 25, 8689-8695 (2025). (DOI: 10.1021/acs.nanolett.5c01621) (abstract)
Butterfly Patterns for Stretched Inhomogeneous Gel Networks Using Large-Scale Molecular Dynamics Simulations, K Hagita and T Murashima, MACROMOLECULES, 58, 5368-5376 (2025). (DOI: 10.1021/acs.macromol.5c00207) (abstract)
Transport of Multivalent Ions under Subnanometer Confinement Revealed by a Machine Learning Potential, ZY Zhang and M Chen and LJ Zhan and J Ma and JJ Sha and YF Chen, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 4996-5004 (2025). (DOI: 10.1021/acs.jpcb.5c00778) (abstract)
Interlayer cation effects on optical and dielectric properties of montmorillonite in terahertz frequency band, LX Hao and SS Zhou and ZY Zheng and CT Gao and MR Zhang and T Zhang and HC Huang and BC Luo and H Liu, APPLIED CLAY SCIENCE, 274, 107857 (2025). (DOI: 10.1016/j.clay.2025.107857) (abstract)
Modeling and moisture uptake analysis of transition metal-catalyzed thermosetting resins via hybrid quantum chemistry and molecular dynamics simulations, YK Bai and G Kikugawa and N Kishimoto, POLYMER, 330, 128508 (2025). (DOI: 10.1016/j.polymer.2025.128508) (abstract)
Revisiting the structural dynamics of gold clusters by machine learning force field, LP Ding and H Liu and HY Xu and SF Lei and P Shao and F Ding, MATERIALS TODAY NANO, 30, 100634 (2025). (DOI: 10.1016/j.mtnano.2025.100634) (abstract)
Detailed molecular dynamic study on benzene decomposition and soot formation over Fe2O3(001) surface under external electric field (EEF) during chemical looping gasification, SW Zhang and SH Zhao and HM Gu, JOURNAL OF THE ENERGY INSTITUTE, 121, 102137 (2025). (DOI: 10.1016/j.joei.2025.102137) (abstract)
Structural aging and rejuvenation through magnetic annealing in Fe metallic glasses, YX Wu and FQ Huang and Z Chen and HS Liu and J Zhou and HB Ke and HL Peng, JOURNAL OF NON-CRYSTALLINE SOLIDS, 665, 123608 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123608) (abstract)
Laser stealth dicing of ,B-Ga2 O3: Theoretical and experimental studies, ZP Sun and JJ Zou and R Li and ZF Zhang and JQ Mai and ZJ Qi and DV Cortes and QJ Wang and G Wu and W Shen and S Liu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 238, 303-312 (2025). (DOI: 10.1016/j.jmst.2025.03.044) (abstract)
Molecular dynamics analysis of plastic crystals as solid-solid phase- change materials for thermal energy storage, A Muhammad and L Iorio and F Quadrini and E Chiavazzo and M Fasano, JOURNAL OF ENERGY STORAGE, 125, 116978 (2025). (DOI: 10.1016/j.est.2025.116978) (abstract)
Effect of tensile strain on the early oxidation of the nickel-based high-temperature alloy γ'-Ni3Al: Insights from ReaxFF molecular dynamics, DF Qu and ZX Zhu and M Zheng and WH Chen and H Tan and CL Lei, ENGINEERING FAILURE ANALYSIS, 177, 109706 (2025). (DOI: 10.1016/j.engfailanal.2025.109706) (abstract)
Spontaneous Capillary-Inertial Dewetting at the Microscopic Scale, YL Wang and YK Jin and YQ Jia and E Bonaccurso and HL Yu and X Deng and ZG Li and LQ Chen, PHYSICAL REVIEW LETTERS, 134, 194001 (2025). (DOI: 10.1103/PhysRevLett.134.194001) (abstract)
Anharmonic atomic dynamics and thermal transport in SnTe with stoichiometric defects, MK Gupta and S Malgope and S Bag and R Mittal and A Singh and SL Chaplot, JOURNAL OF MATERIALS CHEMISTRY A, 13, 19535-19545 (2025). (DOI: 10.1039/d5ta01468a) (abstract)
Mechanisms of the structure evolution in irradiated silica glass: A view from molecular dynamics simulations, JW Liu and FM Wang and YJ Zhang and JP Yan and BY Li and FL Jiang and CY Shao and GY Zhao and YZ Fang and L Deng, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 108 (2025). (DOI: 10.1111/jace.20656) (abstract)
The impact of densification on the boson peak and structure in vitreous silica, A El Hamdaoui and E Ghardi and MJD Rushton and A Hasnaoui and S Ouaskit, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 108 (2025). (DOI: 10.1111/jace.20631) (abstract)
Atomistic Insights into the Reactive Diffusion of CO2 in Guanidine- Based Facilitated Transport Membranes, CL Zou and XP Deng and Y Han and LC Lin, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 9550-9561 (2025). (DOI: 10.1021/acs.jpcc.5c01717) (abstract)
Impact of graphene oxide arrangement on the mechanical and viscoelastic properties of polymer nanocomposites, YT Chen and ZK Yang and LJL Dai and ZX Meng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 297, 110351 (2025). (DOI: 10.1016/j.ijmecsci.2025.110351) (abstract)
Enhancing water purification with black phosphorus carbide nanoslits: Insights from molecular dynamics simulations, XJ Xu and CC Lu and Y Yu and JH Zhao and N Wei, APPLIED SURFACE SCIENCE, 704, 163487 (2025). (DOI: 10.1016/j.apsusc.2025.163487) (abstract)
Revealing the Nature of Non-Covalent Interactions in Ionic Liquids by Combined Pulse EPR and 19F NMR Spectroscopy, CJ Rogers and S Koutsoukos and J Eisermann and L Wylie and GJ Smith and T Welton and MM Roessler, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 64, e202504882 (2025). (DOI: 10.1002/anie.202504882) (abstract)
High-Precision Separation and Refinement of Fatty Acid Derivatives by Metal-Organic Frameworks, A Torimoto and D Ishibashi and A Yamashita and T Uemura and N Hosono, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 17228-17238 (2025). (DOI: 10.1021/jacs.5c03316) (abstract)
Exploring the mechanical behaviour of R12-graphene nanotubes: Insights from molecular dynamics, XH Yang, PHYSICA B-CONDENSED MATTER, 713, 417335 (2025). (DOI: 10.1016/j.physb.2025.417335) (abstract)
Small-cell-based fast active learning of machine learning interatomic potentials, ZJ Meng and H Sun and E Torres and C Maxwell and RE Grant and LK Beland, COMPUTATIONAL MATERIALS SCIENCE, 256, 113919 (2025). (DOI: 10.1016/j.commatsci.2025.113919) (abstract)
Local strain fluctuations enable sluggish martensitic transformation in additively manufactured NiTi alloys with (001) growth texture under tensile loading, BB Wang and BQ Li and Y Yang and L Wang and BX Su and FY Dong and YQ Su, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 238, 276-293 (2025). (DOI: 10.1016/j.jmst.2025.02.062) (abstract)
Heterointerface-induced stacking fault/dislocation modulation: A way to enhance work hardening and ductility in micro/ nano-reinforced aluminum composites, F Saba and EG Nezhad and K Wang and B Cui and DJ Hu and KM Reddy and C Yang and GL Fan and ZQ Tan and ZQ Li, INTERNATIONAL JOURNAL OF PLASTICITY, 190, 104357 (2025). (DOI: 10.1016/j.ijplas.2025.104357) (abstract)
Influence of interaction strength on adsorption and transport properties of nanoconfined gas, L Zhang and C Liu and WD Yan and ZQ Li and JG Fu and SY Cai, GAS SCIENCE AND ENGINEERING, 140, 205649 (2025). (DOI: 10.1016/j.jgsce.2025.205649) (abstract)
Force-biased chemical degradation in rubbery networks: Insights from discrete network simulations, LM Araujo and L Brassart, EXTREME MECHANICS LETTERS, 77, 102344 (2025). (DOI: 10.1016/j.eml.2025.102344) (abstract)
Formation and evolution mechanisms of topological and chemical short- range order in NiCoCr multi-principal element alloy during solidification process, KF Li and ZY Hou and PF Zou and JB Wu and QH Gao and G Shi and S Sha and KJ Dong, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 36, 7832-7843 (2025). (DOI: 10.1016/j.jmrt.2025.05.035) (abstract)
Tension-compression asymmetry of HCP CoCrFeMnNi high entropy alloy nanowires, XP Liu and KX Xie, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 439 (2025). (DOI: 10.1007/s00339-025-08588-7) (abstract)
Tension-compression asymmetry in nanoporous metallic glasses: insights from molecular dynamics simulations, N Amigo and FJ Valencia, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 437 (2025). (DOI: 10.1007/s00339-025-08575-y) (abstract)
Fabricating supramolecular pre-emergence herbicide CPAM-BPyHs for farming herbicide-resistant rice, RH Chen and CZ Li and D Zhao and GL Yang and LD Zeng and F Lin and HH Xu, NATURE COMMUNICATIONS, 16, 4347 (2025). (DOI: 10.1038/s41467-025-59582-9) (abstract)
From metallic liquids to metallic glasses: in-situ monitoring the atomic structure evolution by synchrotron X-ray diffraction, ME Stiehler and K Georgarakis, CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES, 50, 601-633 (2025). (DOI: 10.1080/10408436.2025.2503148) (abstract)
Segregation Behavior of Solute Atoms at Al∑5001(210) Grain Boundaries and the Effect of Temperature on Grain Boundary Properties, SM Fan and Z Yang and MJ Peng and Y Hong and YH Duan and XL Zhou and MN Li, JOM, 77, 5570-5584 (2025). (DOI: 10.1007/s11837-025-07426-8) (abstract)
Theoretical and Experimental Investigation of the Ligand-Directed Assembly and Photovoltaic Performance of PbSe Nanorods, I Kolay and T Haciefendioglu and F Aydin and E Yildirim and D Asil, ADVANCED MATERIALS INTERFACES, 12 (2025). (DOI: 10.1002/admi.202500127) (abstract)
Electronegativity-Based QSPR Analysis for Understanding Structure- Property Relationships of Glass Materials, JP Yan and YJ Zhang and FM Wang and JW Liu and BY Li and FL Jiang and TF Xue and L Deng and SB Chen and LL Hu, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 5033-5046 (2025). (DOI: 10.1021/acs.jpcb.5c00345) (abstract)
Effect of Kinetic Energy and Angle of Incidence on Sputtering of P3HT by Low-Energy Ar Projectiles, S Louerdi and T Mouhib and MJ Kanski and Z Postawa, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 9539-9549 (2025). (DOI: 10.1021/acs.jpcc.5c01506) (abstract)
An Intermolecular Potential for Accurate Description of the Properties of 12-Ring Siliceous Zeolites, SAMS Ahsan and G Reddy and S Durani and Y Subramanian, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 5236-5253 (2025). (DOI: 10.1021/acs.jctc.5c00174) (abstract)
Evaluation of Water Diffusion Confined in Epoxies: Role of Atomic Local Mobility of Polymer Chains, Y Nakamura and Y Higuchi and Y Fujii and M Naito, ACS APPLIED POLYMER MATERIALS, 7, 5865-5873 (2025). (DOI: 10.1021/acsapm.4c04089) (abstract)
Quantifying Superlubricity of Bilayer Graphene from the Mobility of Interface Dislocations, MT Ahmed and MK Choi and HT Johnson and NC Admal, ACS APPLIED MATERIALS & INTERFACES, 17, 30197-30211 (2025). (DOI: 10.1021/acsami.5c00522) (abstract)
Phonon transport in pristine and doped plumbene nanoribbon: an equilibrium molecular dynamics study, MRI Rafi and MJH Emon and MSA Shawkat and S Subrina, PHYSICA B-CONDENSED MATTER, 713, 417369 (2025). (DOI: 10.1016/j.physb.2025.417369) (abstract)
Investigation of the tribological behavior of 2D sinusoidal texture CoNiCrFeMn high-entropy alloy coating on Ni substrate, YH Li and QL Ma and XT Qiao and XL Yin and HC Yu and WB Wang and GQ Zhang, MATERIALS CHEMISTRY AND PHYSICS, 342, 130991 (2025). (DOI: 10.1016/j.matchemphys.2025.130991) (abstract)
Ionic adsorption on bulk nanobubble interfaces and its uncertain role in diffusive stability, D Dockar and P Sullivan and J Mifsud and L Gibelli and MK Borg, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 695, 137747 (2025). (DOI: 10.1016/j.jcis.2025.137747) (abstract)
A molecular dynamics-informed heat partition ratio model for thermal analysis with frictional contact heat, SL Kwon and J Jung and GJ Yun, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 165, 109052 (2025). (DOI: 10.1016/j.icheatmasstransfer.2025.109052) (abstract)
Dislocation nucleation and shear sliding at dual-phase high-entropy alloy semi-coherent interface with atomic complexity, JC Zhang and L Qian and WQ Yang and J Wang and XS Yang, ACTA MATERIALIA, 293, 121118 (2025). (DOI: 10.1016/j.actamat.2025.121118) (abstract)
Deterministic and efficient switching of sliding ferroelectrics, SH Deng and HY Yu and JY Ji and CS Xu and HJ Xiang, PHYSICAL REVIEW B, 111, 174105 (2025). (DOI: 10.1103/PhysRevB.111.174105) (abstract)
Molecular dynamic simulation of multicomponent CoCrFeNiMn high-entropy alloy thin film deposition, OI Kushnerov and SI Ryabtsev and VF Bashev, MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 769, 762-772 (2025). (DOI: 10.1080/15421406.2025.2504044) (abstract)
Revealing Critical Pore Structure for Ultrafast Solvent Transport in Multilayer Nanoporous Graphene Membrane: Combined Experimental and Simulation Study, J Kang and Y Ko and JY Kim and J Kim and H Lee and JP Kim and KC Kim and DW Kim, CHEMICAL ENGINEERING JOURNAL, 515, 163264 (2025). (DOI: 10.1016/j.cej.2025.163264) (abstract)
Consistency between the Green-Kubo formula and the Lorentz model for predicting the infrared dielectric function of polar materials, WZ Yuan and YY Guo and HL Yi, PHYSICAL REVIEW B, 111, 184310 (2025). (DOI: 10.1103/PhysRevB.111.184310) (abstract)
Dynamic evolution of CO2 hydrogenation to methanol over Cu catalysts based on ReaxFF MD simulations, MR Dong and ZH Huang and JC Xiong and HC Liu and YC Liang and JD Lu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 136, 102-114 (2025). (DOI: 10.1016/j.ijhydene.2025.05.049) (abstract)
Formation of Topological Bigels in Mixtures of Colloidal Rings and Polymers, A Bonato and D Marenduzzo and E Orlandini, PHYSICAL REVIEW LETTERS, 134, 188203 (2025). (DOI: 10.1103/PhysRevLett.134.188203) (abstract)
Evolution of Phonon Spectral Energy Density in Superlattice Structures, M Nasiri and Y Wang, CRYSTALS, 15, 446 (2025). (DOI: 10.3390/cryst15050446) (abstract)
Mechanisms of enhanced durability in fluorinated polyimide based on POSS during electro-thermal aging, SR Zhou and L Zhang and G Wang and BI Ayubi and YW Wang, POLYMER DEGRADATION AND STABILITY, 239, 111402 (2025). (DOI: 10.1016/j.polymdegradstab.2025.111402) (abstract)
Influence of surface wettability on thermal transport in colloidal quantum dots within aqueous environments, YN Liu and YC Li and WD Zheng and SH Li and WL Ong and SQ Hu and C Shao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 248, 127218 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127218) (abstract)
Deep learning potential simulations of Pt(211)/water interface at potential of zero charge, X Ji and JY Zhong and H Zhang and YB Peng and CX Deng, IONICS, 31, 7443-7451 (2025). (DOI: 10.1007/s11581-025-06371-5) (abstract)
Thermodynamically Self-Assembly Hydration-Cycle Crystals for Multidimensional Off-Grid Water-Energy Nexus, S Peng and LQ Xu and SH Deng and CS Hou and Y Wang and ZF Chen and ZD Lei and DL Wu, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202504614) (abstract)
Molecular Defenders: Proteins and Phospholipids Enhancing Natural Rubber's Resilience, MA Sattar, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 5062-5076 (2025). (DOI: 10.1021/acs.jpcb.5c01306) (abstract)
Enhanced Exploration of Protein Conformational Space through Integration of Ultra-Coarse-Grained Models to Multiscale Workflows, F Aydin and K Georgouli and L Pottier and T Oppelstrup and TS Carpenter and JOB Tempkin and PT Bremer and DV Nissley and FH Streitz and FC Lightstone and HI Ingólfsson, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 4895-4903 (2025). (DOI: 10.1021/acs.jpcb.4c08622) (abstract)
Conductivity and Diffusivity of Ions in Aqueous MgCl2 from Equilibrium and Nonequilibrium Simulations, T Duivenvoorden and QK Loi and S Sanderson and DJ Searles, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 5815-5826 (2025). (DOI: 10.1021/acs.jctc.5c00236) (abstract)
The space writhes and signatures of polymer knots, F Thompson and M Maalouf and AR Klotz, EUROPEAN PHYSICAL JOURNAL B, 98, 89 (2025). (DOI: 10.1140/epjb/s10051-025-00942-1) (abstract)
Thermophysical Properties of NaCl-UCl3-PuCl3 Molten Salts: A Combined Computational and Experimental Study, MT Nguyen and ME Woods and J Schorne-Pinto and NH Erfurth and SC Middlemas and T Karlsson, ACS APPLIED ENERGY MATERIALS, 8, 6482-6491 (2025). (DOI: 10.1021/acsaem.5c00278) (abstract)
Nonlinear elastic response of 2D materials under simultaneous in-plane strains and flexural deformations, SR Maalouf and SS Vel, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 214, 104270 (2025). (DOI: 10.1016/j.ijengsci.2025.104270) (abstract)
Reactive molecular dynamics study of frictional behavior of PTFE in ultra-low temperature LO2 environments, YY Luo and JD Guo and F Chen and K Yan and B Fang and JN Sun and XL Zhang and J Hong, TRIBOLOGY INTERNATIONAL, 210, 110788 (2025). (DOI: 10.1016/j.triboint.2025.110788) (abstract)
Electronic structure and optical properties of amorphous silica with coexisting multiple defects, Y Liu and Z Chen and X Chen and F Liu and S Zhang and H Chen and Q Zhou and P Lv and L Chen and J Shao, OPTICAL MATERIALS, 165, 117114 (2025). (DOI: 10.1016/j.optmat.2025.117114) (abstract)
Atomic insights into the NH3/CH4 combustion in air assisted by an electric field, YS Hong and J Wang and YQ Liu and XZ Jiang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 135, 257-266 (2025). (DOI: 10.1016/j.ijhydene.2025.05.051) (abstract)
Mechanistic interpretation of thioglycolic acid as a depressant in the differential flotation of molybdenite from chalcopyrite, A Mabudi and R Ahmadi, MATERIALS CHEMISTRY AND PHYSICS, 342, 130964 (2025). (DOI: 10.1016/j.matchemphys.2025.130964) (abstract)
Fracture behavior of ordered and disordered solids predicted by atomistic simulations, ZM Chen and T Du and MM Smedskjaer, COMPUTATIONAL MATERIALS SCIENCE, 256, 113956 (2025). (DOI: 10.1016/j.commatsci.2025.113956) (abstract)
Effect of ZrO2 on structural, mechanical, and durability of nuclear waste from MD, DFT, and studies, A Shahboub, CERAMICS INTERNATIONAL, 51, 18178-18190 (2025). (DOI: 10.1016/j.ceramint.2025.01.592) (abstract)
Extraordinary hardening-by-annealing in bulk ultrafine grained magnesium with ultra-low yttrium addition, RX Zheng and MW Liu and JP Du and HB Xie and W Gong and YY Cheng and S Ogata and N Tsuji, ACTA MATERIALIA, 293, 121098 (2025). (DOI: 10.1016/j.actamat.2025.121098) (abstract)
Machine learning-guided broadband phonon blockade via Anderson localization in engineered Si/Ge nanowires, XY Huang and S Volz and M Nomura and YX Ni, PHYSICAL REVIEW B, 111, 174203 (2025). (DOI: 10.1103/PhysRevB.111.174203) (abstract)
Reactive molecular dynamics study on interfacial reaction behavior of Fe-Cr-Ni alloy, GJ Liu and JL Li and L Yang and YS Zhang, ELECTROCHIMICA ACTA, 530, 146380 (2025). (DOI: 10.1016/j.electacta.2025.146380) (abstract)
Sequence-dependent biomolecular phase separation driven by short-range interaction: From material properties to coarsening dynamics, JQ Li and ZS Yan and YQ Ma and HM Ding, PHYSICAL REVIEW E, 111, 054403 (2025). (DOI: 10.1103/PhysRevE.111.054403) (abstract)
Atomistic modeling of the structure and diffusion processes at Al(110)/Si(001) interphase boundaries obtained by vapor deposition, Y Li and Y Mishin, PHYSICAL REVIEW MATERIALS, 9, 053401 (2025). (DOI: 10.1103/PhysRevMaterials.9.053401) (abstract)
Transport Properties of Solutions in γ-FeOOH/CSH Pores of Steel Fiber- Reinforced Concrete (SFRC) Derived Using Molecular Dynamics, YL Luan and RN Wang and CX Huang and A Jivkov and LZ Zhang, MATERIALS, 18, 2176 (2025). (DOI: 10.3390/ma18102176) (abstract)
Sustaining vacancy catalysis via conformal graphene overlays boosts practical Li-S batteries, JX Gu and ZX Shi and YB Mu and YZ Wu and M Tian and Z Chen and KH Chen and HC Gu and MY Lu and L Zeng and YQ Song and Q Zhang and JY Sun, ENERGY & ENVIRONMENTAL SCIENCE, 18, 5940-5951 (2025). (DOI: 10.1039/d5ee01134e) (abstract)
Refining interface stress measurement in nanomultilayers through layer corrugation and interface roughness corrections, Y Hu and A Sharma and A Druzhinin and C Cancellieri and V Turlo, APPLIED SURFACE SCIENCE, 703, 163190 (2025). (DOI: 10.1016/j.apsusc.2025.163190) (abstract)
Coarse-grained molecular dynamics simulations for oxidative aging of polymers under various O2 concentrations, T Ishida and K Haremaki and Y Koide and T Uneyama and Y Masubuchi, POLYMER DEGRADATION AND STABILITY, 239, 111404 (2025). (DOI: 10.1016/j.polymdegradstab.2025.111404) (abstract)
Fatigue fracture mechanisms and strength improvement of epoxy adhesive joints with surface Treatment: An integrated experimental and molecular dynamics study, M Ogawa and A Shinozaki and Y Hosoya and JY Hu and A Yonezu and L Liu, INTERNATIONAL JOURNAL OF ADHESION AND ADHESIVES, 140, 104040 (2025). (DOI: 10.1016/j.ijadhadh.2025.104040) (abstract)
Analysis of Austenite Stability Under Conditions of Plastic Deformation, AA Dudareva and SV Stankevich and IE Nasennik and KI Emurlaev, METAL SCIENCE AND HEAT TREATMENT, 66, 729-733 (2025). (DOI: 10.1007/s11041-025-01110-z) (abstract)
Model Polymer Systems Replicate the Experimental Features of the Slow Arrhenius Process, C Li and S Napolitano, MACROMOLECULES, 58, 5377-5383 (2025). (DOI: 10.1021/acs.macromol.5c00921) (abstract)
Free energy profiles for chemical reactions in solution from high- dimensional neural network potentials: The case of the Strecker synthesis, AM Tokita and T Devergne and AM Saitta and J Behler, JOURNAL OF CHEMICAL PHYSICS, 162, 174120 (2025). (DOI: 10.1063/5.0268948) (abstract)
Considerations in the use of machine learning force fields for free energy calculations, OA Mendible-Barreto and JK Whitmer and YJ Colon, JOURNAL OF CHEMICAL PHYSICS, 162, 174119 (2025). (DOI: 10.1063/5.0252043) (abstract)
Diffusion Analysis and Structure Analysis during CO 2 Hydrate and CH 4 Hydrate Dissociation and Formation Conditions, DC Duenas and YC Chien, ENERGY & FUELS, 39, 9427-9434 (2025). (DOI: 10.1021/acs.energyfuels.5c00772) (abstract)
A Comprehensive Survey of Aquila Optimizer: Theory, Variants, Hybridization, and Applications, SM Taleb and ET Yasin and AA Saadi and M Dogan and S Yahia and Y Meraihi and M Koklu and S Mirjalili and A Ramdane-Cherif, ARCHIVES OF COMPUTATIONAL METHODS IN ENGINEERING, 32, 4643-4689 (2025). (DOI: 10.1007/s11831-025-10281-0) (abstract)
Ab initio deep neural network simulations reveal that carbonic acid dissociation is dominated by minority cis-trans conformers, YQ Zhao and FF Tian and ZR Sun, SCIENCE ADVANCES, 11, eadu6525 (2025). (DOI: 10.1126/sciadv.adu6525) (abstract)
An iterative and automatic collective variable optimization scheme via unsupervised feature selection with CUR matrix decomposition, YS Fu and Y Mei and CG Liu, JOURNAL OF CHEMICAL PHYSICS, 162, 174101 (2025). (DOI: 10.1063/5.0259470) (abstract)
Synergistic effects of strain rate and temperature on the superelastic- plastic behaviors of nanocrystalline NiTi shape memory alloy: A molecular dynamic study, X Zhu and SH Li and S Zhou and X Song and G Dui, JOURNAL OF APPLIED PHYSICS, 137, 175101 (2025). (DOI: 10.1063/5.0266283) (abstract)
Atomic insights into the coupled mechanism of oxidation and carburization of iron under supercritical CO2 environment with a new reactive force field, X Zhang and Y Huang and GD Liu and ZX Liu and WY Hu and HQ Deng, JOURNAL OF APPLIED PHYSICS, 137, 175103 (2025). (DOI: 10.1063/5.0254925) (abstract)
Phase interface effect on spall behavior of titanium alloy at extreme strain rate, QH Yang and Y Yang and BW Wang and YP Guo and X Chen, JOURNAL OF APPLIED PHYSICS, 137, 175901 (2025). (DOI: 10.1063/5.0254970) (abstract)
Composition effects on Ni/Al reactive multilayers: A comprehensive study of mechanical properties, reaction dynamics, and phase evolution, N Toncich and F Schwarz and RA Gallivan and J Gillon and R Spolenak, JOURNAL OF APPLIED PHYSICS, 137, 175107 (2025). (DOI: 10.1063/5.0263283) (abstract)
The effect of composition on helium bubble nucleation in complex concentrated alloys, MJ McCarthy and KM Karl and MA Cusentino, JOURNAL OF APPLIED PHYSICS, 137, 175108 (2025). (DOI: 10.1063/5.0255636) (abstract)
Computational Characterization of the Recently Synthesized Pristine and Porous 12-Atom-Wide Armchair Graphene Nanoribbon, DS Gomes and IM Felix and WF Radel and AC Dias and LA Jr Ribeiro and ML Jr Pereira, NANO LETTERS, 25, 8596-8603 (2025). (DOI: 10.1021/acs.nanolett.5c01319) (abstract)
Prediction of reaction kinetics for CL-20 and host-guest crystals under high temperature and pressure using neuroevolution potential, ZQ Hu and YF Xie and R Liu and JL Shao and PW Chen, JOURNAL OF CHEMICAL PHYSICS, 162, 174503 (2025). (DOI: 10.1063/5.0258001) (abstract)
Alterations in vibrational spectra of adsorbed water in MIL-101(Cr) and functionalized MIL-101(Cr) using molecular simulations, G Auti and H Jiang and JJ Delaunay and H Daiguji, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 11234-11241 (2025). (DOI: 10.1039/d5cp00878f) (abstract)
Simulated annealing, spin-coating, and poling: in silico fabrication of ferroelectric polyvinylidene fluoride polymers on graphene as a model of a low-energy-consumption switching device, YH Jang and T Ryu and Y Lansac, SUSTAINABLE ENERGY & FUELS, 9, 3225-3236 (2025). (DOI: 10.1039/d4se01009d) (abstract)
Acoustic response of molecular adsorption and sound propagation in nanoporous materials, L Didier and A Sam and R Venegas and B Coasne, PHYSICAL REVIEW MATERIALS, 9, 056001 (2025). (DOI: 10.1103/PhysRevMaterials.9.056001) (abstract)
On the modeling of hydrocarbon combustion in external electric fields with reactive molecular dynamics, NS Lalli and A Giusti, JOURNAL OF CHEMICAL PHYSICS, 162, 174311 (2025). (DOI: 10.1063/5.0264365) (abstract)
Methane adsorption mechanisms in deep/ultra-deep shale and its insights for adsorption model, Y Li and GH Chen and ZX Cai and LJ Yu and HX Yan and SF Lu and SM Guo and YJ Zhang and NW Zhou and WB Li and PF Zhang, FUEL, 398, 135593 (2025). (DOI: 10.1016/j.fuel.2025.135593) (abstract)
Formation of a defect group in an FeCrNi alloy under irradiation investigated by molecular dynamics, HL Xu and MS Yu and H Chang and W Setyawan and XL Wang and N Gao, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 564, 165731 (2025). (DOI: 10.1016/j.nimb.2025.165731) (abstract)
From SMILES to scattering: Automated high-throughput atomistic polyurethane simulations compared with WAXS data, D Robe and A Menzel and AW Phillips and E Hajizadeh, COMPUTATIONAL MATERIALS SCIENCE, 256, 113931 (2025). (DOI: 10.1016/j.commatsci.2025.113931) (abstract)
A deep learning model with interpretable squeeze-and-excitation for automated rehabilitation exercise assessment, MJ Raihan and MAR Ahad and AA Nahid, MEDICAL & BIOLOGICAL ENGINEERING & COMPUTING, 63, 2871-2887 (2025). (DOI: 10.1007/s11517-025-03372-4) (abstract)
Axial compression-induced post-buckling of nanotube films on copper nanopillars: a molecular dynamics study, J Xu and K Li and H Yin, JOURNAL OF MOLECULAR MODELING, 31, 154 (2025). (DOI: 10.1007/s00894-025-06377-w) (abstract)
Hybridized Active Fiber and Fiber Amplifier for Broadband Coherent Optical Communication, Y Han and TX Wei and C Li and Z Liu and YP Huang and ZM Yu and SC Lv and X Feng and ZX He and SF Zhou, ADVANCED FUNCTIONAL MATERIALS, 35 (2025). (DOI: 10.1002/adfm.202425706) (abstract)
LiNO3-Based Electrolyte with Fast Kinetics for Lithium Metal Batteries Under Practical Conditions, PC Li and ZW Zhao and Y Fei and H Zhang and G Li, ADVANCED ENERGY MATERIALS, 15 (2025). (DOI: 10.1002/aenm.202500882) (abstract)
Molecular Insights into Interfacial Dynamics and Toughening Mechanisms for Poly(lactic acid)-Grafted Cellulose Nanocrystal Composites, Y Wang and WJ Xia, MACROMOLECULES, 58, 5318-5328 (2025). (DOI: 10.1021/acs.macromol.4c03064) (abstract)
Conventional and high power impulse magnetron sputtering deposition of tantalum nitride films: a molecular dynamics approach, P Brault and M Cavarroc-Weimer and S Fazeli and N Froloff, EUROPEAN PHYSICAL JOURNAL- APPLIED PHYSICS, 100, 12 (2025). (DOI: 10.1051/epjap/2025012) (abstract)
Atomistic Modeling of the Fracture Toughness of a Copper Composite with Parallel Carbon Nanotubes for Through Silicon Via Application, JS Shim and HG Beom, ACS APPLIED NANO MATERIALS, 8, 9981-9994 (2025). (DOI: 10.1021/acsanm.5c01347) (abstract)
Chemical Reaction Mechanism of Proton Irradiation to Polyimide Materials under Low Earth Orbit Using ReaxFF MD Methods, YW Gong and GX Li and B Niu and XB Liang and YY Zhang and Y Xing and DH Long, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 4860-4870 (2025). (DOI: 10.1021/acs.jpcb.5c01103) (abstract)
Theoretical Lower Limit of Coercive Field in Ferroelectric Hafnia, JY Yang and J Wu and JX Li and C Zhou and Y Sun and ZH Chen and S Liu, PHYSICAL REVIEW X, 15, 021042 (2025). (DOI: 10.1103/PhysRevX.15.021042) (abstract)
Spatial scale effect of homogeneous cavitation in liquid aluminum, DD Jiang and JL Shao, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 296, 110340 (2025). (DOI: 10.1016/j.ijmecsci.2025.110340) (abstract)
Impact of surface oxygen functionalization on local oxygen transport resistance at the fuel cell cathode, K Chen and LX Qian and HH Duan and R Zhang and JQ Li and L Zhang, CHEMICAL ENGINEERING SCIENCE, 313, 121745 (2025). (DOI: 10.1016/j.ces.2025.121745) (abstract)
Enhanced cooling performance of lithium polymer batteries using micro heat pipes integrated with carbon nanotubes coatings, WJ Tan and TC Kueh and MK Tan and X Wang and YM Hung, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 247, 127164 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127164) (abstract)
Enhanced corrosion protection of epoxy coating through g-C3N4/g-C3N5 homojunction nanomaterial: Mechanisms and molecular dynamic insights, YD Yao and FJ Tang and W Sun, CONSTRUCTION AND BUILDING MATERIALS, 481, 141682 (2025). (DOI: 10.1016/j.conbuildmat.2025.141682) (abstract)
Study on the molecular structure and mechanical properties of potassium ion uptake in calcium silicate hydrate, HL Gao and RR Yu and J Liu and W Zhang and MM Li and YY Jia and YB Ye and SJ Zhong and C Zhuang and H Zhu and QY Su and BT Huang and H Wu and J Sun and DS Hou, CONSTRUCTION AND BUILDING MATERIALS, 481, 141651 (2025). (DOI: 10.1016/j.conbuildmat.2025.141651) (abstract)
High-attenuation and broadband microwave absorption of robust and thermally stable SiOC ceramic aerogels derived from interpenetrating silicone double network structure, AQ Yan and GX Li and Z Su and L Li and Y Luo and H Tian and Y Cao and YY Zhang and B Niu and DH Long, CHEMICAL ENGINEERING JOURNAL, 514, 163274 (2025). (DOI: 10.1016/j.cej.2025.163274) (abstract)
Biphasic solvents for post-combustion CO2 capture from natural gas flue Gas, AI Wiechert and GS Jung and D Stamberga and GG Jang and MJ Cordon and R Custelcean and DS Sholl and C Tsouris, CHEMICAL ENGINEERING JOURNAL, 514, 163351 (2025). (DOI: 10.1016/j.cej.2025.163351) (abstract)
Trans-scale influence of molecular states and intermolecular interactions on self-diffusion, ME Arampour and HH Jin and JR Fan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 247, 127109 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127109) (abstract)
Modeling structural flexibility in 3D carbon models: A hybrid MC/MD approach to adsorption-induced deformation, NJ Corrente and R Gough and S Parashar and EL Hinks and PI Ravikovitch and A Neimark, CARBON, 238, 120160 (2025). (DOI: 10.1016/j.carbon.2025.120160) (abstract)
Defect-induced density control in amorphous silicon oxide films on 200 mm silicon wafer, S Nayak and N Behravan and RS Bisht and M Moridi and M Deluca and JM Mena and D Solonenko, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 58, 185308 (2025). (DOI: 10.1088/1361-6463/adc60e) (abstract)
Mechanical responses and deformation mechanisms of nanoporous glassy alloy under multiaxial loading: a molecular dynamics study, YH Zhang and XM Liu and YQ Hu and SH Ding and R Xia, JOURNAL OF MATERIALS SCIENCE, 60, 7599-7616 (2025). (DOI: 10.1007/s10853-025-10904-8) (abstract)
A novel Q-learning-inspired Mountain Gazelle Optimizer for solving global optimization problems, P Sarangi and S Mohapatra and P Mohapatra, INTERNATIONAL JOURNAL OF MACHINE LEARNING AND CYBERNETICS, 16, 6167-6213 (2025). (DOI: 10.1007/s13042-025-02620-1) (abstract)
Unraveling charge effects on interface reactions and dendrite growth in lithium metal anode, GM Lai and YX Zuo and C Fang and ZJ Huang and TW Chen and QH Liu and SH Cui and JX Zheng, NPJ COMPUTATIONAL MATERIALS, 11, 121 (2025). (DOI: 10.1038/s41524-025-01615-4) (abstract)
Atomic-Level Insights into Cation-Mediated Mechanism in Electrochemical Nitrogen Reduction, L Jiang and X Zhi and XW Bai and Y Jiao, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 16935-16947 (2025). (DOI: 10.1021/jacs.4c18622) (abstract)
Atomic Energy Accuracy of Neural Network Potentials: Harnessing Pretraining and Transfer Learning, GS Jung, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 65, 4797-4807 (2025). (DOI: 10.1021/acs.jcim.5c00079) (abstract)
Possibilities and Limits of DNA-Enabled Programmable 2D Self-Assembly, N Tjahjono and ES Penev and BI Yakobson, ACS APPLIED MATERIALS & INTERFACES, 17, 28514-28522 (2025). (DOI: 10.1021/acsami.5c01955) (abstract)
Distribution function of thermal ripples in h-BN, graphene and MoS2, XY Tian and R Xun and TC Chang and J Yu, PHYSICS LETTERS A, 550, 130597 (2025). (DOI: 10.1016/j.physleta.2025.130597) (abstract)
Ab initio insights into the CO2 adsorption mechanisms in hydrated silica nanopores, JH Shi and T Zhang and SY Sun and L Gong, CHEMICAL ENGINEERING SCIENCE, 313, 121741 (2025). (DOI: 10.1016/j.ces.2025.121741) (abstract)
Thickening of liquids using copolymer grafted nanoparticles, P Adhya and SMB Gautham and TK Patra and M Kaushal and T Mondal, SOFT MATTER, 21, 4156-4164 (2025). (DOI: 10.1039/d5sm00241a) (abstract)
e-Polylysine regulated nanofiltration membrane with high free volume for efficient separation of dye/salt, X Wang and TT Li and ZH Li and MH Su and SF Zhang and F Liu, JOURNAL OF MEMBRANE SCIENCE, 729, 124147 (2025). (DOI: 10.1016/j.memsci.2025.124147) (abstract)
Multi-sphere rigid-body particles in a parallelized LEBC with LIGGGHTS, E Suehr and M Gale and R Lopez and RL Fontenot and P Liever and JS Curtis, COMPUTER PHYSICS COMMUNICATIONS, 313, 109636 (2025). (DOI: 10.1016/j.cpc.2025.109636) (abstract)
Prediction and optimization of negative Poisson's ratio in rhombic perforated graphene based on machine learning*, SC Zhang and TW Han and RM Wang and YT Yang and XY Zhang, ACTA PHYSICA SINICA, 74, 096201 (2025). (DOI: 10.7498/aps.74.20241624) (abstract)
Unraveling the effects of multi-phonon scattering mechanisms on lattice thermal conductivity of La2Zr2O7, La2Sr2AlO7 and LaPO4 prototype thermal barrier coatings from both perturbative and non-perturbative methods based on machine learning potential, HX He and XM Wang and YZ Hao and C Zeng and JY Li and HL Liu and ZB Gao and J Feng and B Xiao, COMPUTATIONAL MATERIALS SCIENCE, 256, 113954 (2025). (DOI: 10.1016/j.commatsci.2025.113954) (abstract)
Origin of superdiffusive thermal transport in one-dimensional van der Waals atomic chains, XH Sun and S Lu and SY Shan and ZW Zhang and J Chen, PHYSICAL REVIEW B, 111, 205404 (2025). (DOI: 10.1103/PhysRevB.111.205404) (abstract)
Influence of adsorbed gas molecules on thermal transport in metal- organic framework HKUST-1, HZ Fan and ZG Li and YG Zhou, PHYSICAL REVIEW APPLIED, 23, 054006 (2025). (DOI: 10.1103/PhysRevApplied.23.054006) (abstract)
Robust ensemble learning frameworks for predicting minimum miscibility pressure in pure nitrogen and gas mixtures containing nitrogen-crude oil systems: Insights from explainable artificial intelligence, MN Amar and N Zeraibi and FM Alqahtani and H Djema and C Benamara and R Saifi and M Gareche and M Ghasemi and A Merzoug, CANADIAN JOURNAL OF CHEMICAL ENGINEERING, 103, 6223-6238 (2025). (DOI: 10.1002/cjce.25738) (abstract)
Structure and ion diffusion of hexagonal Li5(PS4)Cl2 superionic conductor from molecular dynamics simulations, T Das and BV Merinov and MY Yang and GH Chen and WA Goddard, JOURNAL OF POWER SOURCES, 646, 237212 (2025). (DOI: 10.1016/j.jpowsour.2025.237212) (abstract)
On the effect of inclination dependence of grain boundary energy on grain boundary migration in Al bicrystals, DA Molodov and JE Brandenburg and LA Barrales-Mora and S Tsurekawa, JOURNAL OF MATERIALS SCIENCE, 60, 20646-20661 (2025). (DOI: 10.1007/s10853-025-10898-3) (abstract)
Modeling extensive defects in metals through classical potential-guided sampling and automated configuration reconstruction, F Shuang and K Liu and YC Ji and W Gao and L Laurenti and P Dey, NPJ COMPUTATIONAL MATERIALS, 11, 118 (2025). (DOI: 10.1038/s41524-025-01599-1) (abstract)
Transferable machine learning model for multi-target nanoscale simulations in hydrogen-carbon system from crystal to amorphous, WQ Chen and ZY Xu and K Wang and L Gao and AS Song and TB Ma, NPJ COMPUTATIONAL MATERIALS, 11, 119 (2025). (DOI: 10.1038/s41524-025-01629-y) (abstract)
Heterogeneous Condensation on Simplified Viral Envelope Protein Structures, K Ahasan and H Hu and P Shrotriya and TA Kingston, ACS APPLIED MATERIALS & INTERFACES, 17, 27829-27838 (2025). (DOI: 10.1021/acsami.5c01789) (abstract)
Discovery and Prediction on a Family of Hard Superconductors with Kagome Lattice: XY3 Compounds, XW Wang and WT Tang and BH Cao and MR Zhang and S Chen and XW Sun and ZJ Liu and L Li and FB Tian and T Cui, ACS NANO, 19, 17323-17335 (2025). (DOI: 10.1021/acsnano.4c15032) (abstract)
Investigating the floc formation of kaolinite with molecular dynamics: association mechanisms in salt solution and deionized water, M Lu and YY Zheng and ZY Yin, COMPUTERS AND GEOTECHNICS, 184, 107312 (2025). (DOI: 10.1016/j.compgeo.2025.107312) (abstract)
Cerium contamination on silicon carbide optics during CMP: TOF-SIMS, XPS characterization, and ReaxFF MD simulation, YJ Li and LX Li and HD Wei and XC Li and YR Wang and S Pan and XJ Zhang, APPLIED SURFACE SCIENCE, 703, 163390 (2025). (DOI: 10.1016/j.apsusc.2025.163390) (abstract)
Harmonized Integration of GWO and J-SLnO for Optimized Asset Management and Predictive Maintenance in Industry 4.0, AN Arularasan and P Ganeshkumar and M Alkhatib and T Albalawi, SENSORS, 25, 2896 (2025). (DOI: 10.3390/s25092896) (abstract)
Drastic-yet-distinct alterations in rarefied gas transport of CO2 and propane in nanochannels by finely-tuning surface characteristics, L Duan and ZH Jin, CHEMICAL ENGINEERING JOURNAL, 514, 162957 (2025). (DOI: 10.1016/j.cej.2025.162957) (abstract)
Mechanical properties of 'P-graphene heterostructures and various graphyne lattices via molecular dynamics simulations, MP Tao and XQ Tong and BW Wei, VACUUM, 239, 114347 (2025). (DOI: 10.1016/j.vacuum.2025.114347) (abstract)
Enhancing mechanical properties of PCL Biopolymers with APTES- Functionalized Bioactive Glass Nanoparticles: A molecular dynamics study, M Sohrabian and S Ranjbareslamloo and B Arab and M Vaseghi, COMPUTATIONAL MATERIALS SCIENCE, 255, 113930 (2025). (DOI: 10.1016/j.commatsci.2025.113930) (abstract)
Mechanism research on nanoscale circumferential repetitive friction and wear of the duplex full lamellar TiAl alloys, M Zheng and BQ Yi and DF Qu and ZL Zhao and HW Liu and DL Luo and ZX Zhu, INTERMETALLICS, 183, 108819 (2025). (DOI: 10.1016/j.intermet.2025.108819) (abstract)
Diffusive transport of a 2-D magnetized dusty plasma cloud, AS Katariya and A Das and A Sharma and BB Sahu, PHYSICA D-NONLINEAR PHENOMENA, 476, 134692 (2025). (DOI: 10.1016/j.physd.2025.134692) (abstract)
Thermal Conductivity Modulation and Phonon Transport Mechanisms of MoS2-MoSe2 Heterostructure, XD Zhang and YT Jiang and ZG Zhang and L Hao and HX Tian and SY Li and BW Guo and CX Zhou and CH Dong, JOURNAL OF THERMAL SCIENCE, 34, 1408-1416 (2025). (DOI: 10.1007/s11630-025-2116-3) (abstract)
Molecular Dynamics Simulation for Deposition and Bonding Mechanisms of Ti Particles upon Impact in Cold Spray, XY Dai and HX Zhou and XY Wei, LANGMUIR, 41, 11428-11442 (2025). (DOI: 10.1021/acs.langmuir.5c00309) (abstract)
Molecular Insights into the Structure and Dynamics of Protic Organic Ionic Plastic Crystal (OIPC) 1,7-Diazabicyclo5.4.0undec-7-ene (DBUH)-bis(fluorosulfonyl)imide (FSI), S Ebrahimi and SK Singh and A Rhazaoui and C Letendart and JC Daigle and Y Benabed and A Soldera, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 4832-4843 (2025). (DOI: 10.1021/acs.jpcb.5c00469) (abstract)
Exploring the Interfacial Formation between Aqueous Slabs and a Hydrophobic Membrane, O Kaya, ACS OMEGA, 10, 18650-18656 (2025). (DOI: 10.1021/acsomega.4c11726) (abstract)
Molecular Mechanisms of Microphase Separation Structures on the Fracture Toughness and Impact Resistance of Nanoscale Polyurea Ultrathin Films, YY Wu and TC Bai and YB Jiang and WJ Li and Y Li, ACS APPLIED NANO MATERIALS, 8, 9747-9759 (2025). (DOI: 10.1021/acsanm.5c00881) (abstract)
DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials, JZ Zeng and D Zhang and AY Peng and XY Zhang and SS He and Y Wang and XZJ Liu and HR Bi and YF Li and C Cai and CQ Zhang and YM Du and JX Zhu and PH Mo and ZT Huang and QY Zeng and SC Shi and XJ Qin and ZX Yu and CX Luo and Y Ding and YP Liu and RS Shi and ZY Wang and SL Bore and JH Chang and Z Deng and ZH Ding and SY Han and WR Jiang and GL Ke and ZQ Liu and DH Lu and K Muraoka and H Oliaei and AK Singh and HH Que and WH Xu and ZMC Xu and YB Zhuang and JY Dai and TJ Giese and WL Jia and B Xu and DM York and LF Zhang and H Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 4375-4385 (2025). (DOI: 10.1021/acs.jctc.5c00340) (abstract)
Revealing atomic strengthening mechanism in CoNiV medium-entropy alloy via machine learning-guided simulations, WY Li and XJ Liu and LQ Liu and Q Du and DY Lin and X Chen and D He and SD Wang and Y Wu and H Wang and SH Jiang and XB Zhang and ZP Lu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 238, 66-77 (2025). (DOI: 10.1016/j.jmst.2025.04.005) (abstract)
Evaluating kinetic properties of Mg-based alloy melts via deep learning potential driven molecular dynamics simulations, J You and C Wang and H Ju and SY Hu and YZ Wang and HY Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 238, 24-35 (2025). (DOI: 10.1016/j.jmst.2025.02.053) (abstract)
Thermal transport regulation of nano Si/Si and Ge/Ge interfaces in contact and non-contact states, Y Dong and X Zhang and F Xu and YS Ding and H Cheng and MP Huang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 247, 127186 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127186) (abstract)
Effect of gravity on liquefaction behavior, R Sukhumkitcharoen and J Koseki and M Otsubo and T Morimoto, SOILS AND FOUNDATIONS, 65, 101617 (2025). (DOI: 10.1016/j.sandf.2025.101617) (abstract)
Near-surface fragmentation in irradiated copper under two successive shock loading: effects of local temperature re-distribution and helium bubble expansion, Q Bao and HN Sui and B Wu and XX Wang and Q Zhu and JL Shao and AM He and P Wang, MATERIALS & DESIGN, 254, 114013 (2025). (DOI: 10.1016/j.matdes.2025.114013) (abstract)
Prediction of enthalpy of vaporization for particulate matter through molecular dynamics using OPLS force field, SW Jeong and Y Kim and HK Lim and MC Kim and CH Song and S Lee, JOURNAL OF AEROSOL SCIENCE, 188, 106595 (2025). (DOI: 10.1016/j.jaerosci.2025.106595) (abstract)
MD benchmarks: Size-dependent tension, bending, buckling, and vibration of nanobeams, H Darban, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 296, 110316 (2025). (DOI: 10.1016/j.ijmecsci.2025.110316) (abstract)
Nanoindentation behavior in T-carbon thin films: a molecular dynamics study, RH Zhou and CJ Huang and N Srikanth and LC Bai and MS Wu, ACTA MECHANICA SINICA, 41, 124222 (2025). (DOI: 10.1007/s10409-024-24222-x) (abstract)
DEM Exploration of Stress Transmission and Small Strain Behavior of Rubber Sand Mixtures, DY Liu and ZY Yin and C O'Sullivan, JOURNAL OF GEOTECHNICAL AND GEOENVIRONMENTAL ENGINEERING, 151, 04025031 (2025). (DOI: 10.1061/JGGEFK.GTENG-12823) (abstract)
Determination of glass forming ability and mechanical properties of AlZr3 bulk metallic glass using MD simulations, S Barik and SS Sarangi, PHYSICA SCRIPTA, 100, 055907 (2025). (DOI: 10.1088/1402-4896/adc51d) (abstract)
A statistical analysis of grain boundary energy anisotropy in body- centered cubic metal, LJ Zeng and L Yang and QJ Wu and CM Lai and WH Liu, PHYSICA SCRIPTA, 100, 055934 (2025). (DOI: 10.1088/1402-4896/adc84f) (abstract)
Study of high-temperature superconducting material radiation damage based on molecular dynamics under uniaxial strain, Y Zheng and JX Zheng and XD Wang and YD Lu and DX Wang, SUPERCONDUCTOR SCIENCE & TECHNOLOGY, 38, 055001 (2025). (DOI: 10.1088/1361-6668/adc8e0) (abstract)
29-Billion Atoms Molecular Dynamics Simulation With Ab Initio Accuracy on 35 Million Cores of New Sunway Supercomputer, X Wang and XY Meng and ZQ Guo and MZ Li and LJ Liu and MF Li and Q Xiao and T Zhao and NH Sun and GM Tan and WL Jia, IEEE TRANSACTIONS ON COMPUTERS, 74, 1634-1648 (2025). (DOI: 10.1109/TC.2025.3540646) (abstract)
Tribological behavior of duplex titanium-aluminum alloys at the nanoscale under different vibration amplitudes, Q Lu and M Zheng and ZX Zhu and WH Chen and H Tan and B Song, PHYSICA SCRIPTA, 100, 055405 (2025). (DOI: 10.1088/1402-4896/adc959) (abstract)
Spectral mechanisms of solid/liquid interfacial heat transfer in the presence of a meniscus, A El-Rifai and L Klochko and V Mandrolko and S Perumanath and D Lacroix and R Pillai and M Isaiev, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 10185-10197 (2025). (DOI: 10.1039/d4cp04768k) (abstract)
Microscopic signatures of topology in twisted MoTe2, E Thompson and KT Chu and F Mesple and XW Zhang and CW Hu and YZ Zhao and H Park and JQ Cai and E Anderson and K Watanabe and T Taniguchi and JH Yang and JH Chu and XD Xu and T Cao and D Xiao and M Yankowitz, NATURE PHYSICS, 21 (2025). (DOI: 10.1038/s41567-025-02877-x) (abstract)
Facilitating Screening of MOFs for Mixed Matrix Membranes Using Machine Learning and the Maxwell Model, XH Yu and JY Chng and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 9217-9230 (2025). (DOI: 10.1021/acs.jpcc.5c01483) (abstract)
Sintering of Ti-Al nanoparticle pairs: a molecular dynamics simulation study, Y Niu and X Lv and YJ Jia and YC Zhu and YQ Wang, JOURNAL OF NANOPARTICLE RESEARCH, 27, 137 (2025). (DOI: 10.1007/s11051-025-06335-w) (abstract)
Inverse Design Method with Enhanced Sampling for Complex Open Crystals: Application to Novel Zeolite Self-assembly, CH Wang and APD Ortíz and M Dijkstra, ACS NANO, 19, 17423-17437 (2025). (DOI: 10.1021/acsnano.4c17597) (abstract)
Sustainable Release of LiNO3 from a Fluorine-Decorated Metal-Organic Framework Separator to Enable High-Performance Li-Metal Batteries in Carbonate Electrolytes, MC Du and ZB He and YQ Zhang and YP Cai and QF Zheng, ADVANCED ENERGY MATERIALS, 15, 2403674 (2025). (DOI: 10.1002/aenm.202403674) (abstract)
Initial position optimization in molecular dynamics simulations for a Coulomb system, J Jo and MU Lee and JY Ji, PHYSICS OF PLASMAS, 32, 053902 (2025). (DOI: 10.1063/5.0253486) (abstract)
Atomistic-scale simulation of the thinning process of multilayer graphene with low-energy helium plasma, M Hatami and AR Niknam, PHYSICS OF PLASMAS, 32, 053901 (2025). (DOI: 10.1063/5.0259818) (abstract)
Molecular dynamics simulations of atmospherically relevant molecular clusters: a case study of nitrate ion complexes, CD Daub and T Kurtén and M Rissanen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 10804-10814 (2025). (DOI: 10.1039/d5cp00908a) (abstract)
Adhesion and Elastic Energy Analysis of Pattern Collapse in Surface- Modified FinFET Structures, R Seki and H Tabe and N Fujiwara and M Sato and M Orisaka and M Takayanagi, ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 14, 055001 (2025). (DOI: 10.1149/2162-8777/add0e3) (abstract)
Effects of temperature and trace elements on the mechanical properties and dissolution-diffusion characteristics of CoCrFeNi in liquid LBE: Atomic insights from molecular dynamics, WR Wang and WH Li and L Xie and ZJ Jia and ZX Chen, JOURNAL OF NUCLEAR MATERIALS, 613, 155861 (2025). (DOI: 10.1016/j.jnucmat.2025.155861) (abstract)
Molecular interactions in GO/C-S-H composites: Influence of calcium ions and functional groups, SY Shang and JF Zhang and LY Duan and L Zhang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 662, 123569 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123569) (abstract)
Multifunctional nanocomposite assessment using carbon nanotube fiber sensors, HA Butt and D Krasnikov and VA Kondrashov and NE Gordeev and BS Voloskov and SD Konev and SP Shadrov and AI Vershinina and SD Shandakov and ZY Wang and RT Murzaev and JA Baimova and AM Korsunsky and I Sergeichev and AG Nasibulin, CARBON, 240, 120368 (2025). (DOI: 10.1016/j.carbon.2025.120368) (abstract)
Role of carbon nanotube film interlayer for Li-free all-solid-state battery, NC Lee and G Kim and J Moon and J Ahn and H Lee and H Kim and J Bang and J Sun and JY Kim and KY Bae and S Son and K Min and Y Jeong, ELECTROCHIMICA ACTA, 528, 146284 (2025). (DOI: 10.1016/j.electacta.2025.146284) (abstract)
Structural Role of CaF2 Upon Welding Flux Viscosity, H Yuan and Y Zhang and Y Zhao and J Li and Z Li and C Wang, WELDING JOURNAL, 104, 164S-174S (2025). (DOI: 10.29391/2025.104.013) (abstract)
Quantitative description of self-, Maxwell-Stefan, and Fick diffusion coefficients in sucrose and citric acid solution based on molecular dynamics simulations, H Bao and C Zhang and SL Pan and ZC Zhang and Y Yang and SP Li and YS Wang and A Wiedensohler, PHYSICS OF FLUIDS, 37, 052013 (2025). (DOI: 10.1063/5.0268503) (abstract)
Combining Molecular Dynamics and Experimental Methods for the Parametrization of Binary Carbonate-Based Electrolytes, L Lehnert and M Lorenz and MF Juarez and M Schammer and M Nojabaee and M Schoenhoff and B Horstmann, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 172, 050523 (2025). (DOI: 10.1149/1945-7111/add381) (abstract)
Inducing mechanical self-healing in polymer glasses, J Ruiz-Franco and A Giuntoli, NATURE COMMUNICATIONS, 16, 4085 (2025). (DOI: 10.1038/s41467-025-59426-6) (abstract)
General-purpose moment tensor potential for Ga-In liquid alloys towards large-scale molecular dynamics with ab initio accuracy, KJ Zhao and ZG Song, CHINESE PHYSICS B, 34, 066101 (2025). (DOI: 10.1088/1674-1056/adc661) (abstract)
Thermal transport in ion-beam-exfoliated β-Ga2O3 nanomembranes, A Abdullaev and L Mukhangaliyeva and K Sekerbayev and DM Esteves and MC Pedro and LC Alves and K Lorenz and M Peres and Z Utegulov, APL MATERIALS, 13, 051120 (2025). (DOI: 10.1063/5.0271003) (abstract)
Molecular dynamics simulating collision cascade in irradiated Ni-Fe alloy with uniaxial strain, CC Chen and Y Li and ST Jiang and JL Yin and XL Wang, AIP ADVANCES, 15, 055326 (2025). (DOI: 10.1063/5.0268983) (abstract)
Dependence of the Vibrational Frequencies of a Graphene Sheet on the Ratio of Its Sides and the Number of Vacancy Defects, ZA Akhmatov and ZA Akhmatov, JETP LETTERS, 121, 702-708 (2025). (DOI: 10.1134/S0021364024605438) (abstract)
H-He Demixing Driven by Anisotropic Hydrogen Diffusion, XJ Chang and DD Kang and B Chen and JY Dai, CHINESE PHYSICS LETTERS, 42, 053704 (2025). (DOI: 10.1088/0256-307X/42/5/053704) (abstract)
Dual Role of Hydrogen Effect on Surface Dislocation Nucleation in Nickel, JC Li and T Gu and Y Zhang and DK Chen, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 92, 051004 (2025). (DOI: 10.1115/1.4067853) (abstract)
An atomistic K-test framework for general grain boundaries and triclinic single crystals, F Brunner and P Andric and F Maresca, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 035004 (2025). (DOI: 10.1088/1361-651X/adba03) (abstract)
Unravelling the effect of fission gases on the thermal transport and high-temperature structural stability of UO2 using atomistic simulations, P Anees and S Chandra, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 035009 (2025). (DOI: 10.1088/1361-651X/adbf33) (abstract)
Study on the influence of dislocation dynamic characteristics in Fe- based Cr-Mo alloy at high temperature, WL Wei and GW Wang and FY Fang and Y Deng and JR Cheng and XW Lei, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 035012 (2025). (DOI: 10.1088/1361-651X/adc61b) (abstract)
Influence of nanosheet size and oxygen-containing functional group content on the reinforcing efficiency of graphene oxide on cementitious composites, JX Hu and SJ Lu and XL Mao and JH Luo and SY Wang and Y Gao, JOURNAL OF MATERIALS SCIENCE, 60, 7289-7306 (2025). (DOI: 10.1007/s10853-025-10888-5) (abstract)
Defining the Most Appropriate Water Network Management Plan with Different Optimization Algorithms for Sustainable Water Management, S Yilmaz and A Ates and M Firat and H Cinal, WATER RESOURCES MANAGEMENT, 39, 5673-5694 (2025). (DOI: 10.1007/s11269-025-04221-7) (abstract)
Lattice Overdamping Induced Anisotropy Decoupling of Phonon and Carrier Transports in Quasi-1D KCu7S4 Textured Materials, Y Chen and ZZ Zhou and B Zhang and G Han and T Xie and SK Zheng and X Lu and GY Wang and XY Zhou, ADVANCED FUNCTIONAL MATERIALS, 35 (2025). (DOI: 10.1002/adfm.202503765) (abstract)
Nanoscale Morphology in Disodium Salt-Anchored Polyethylene Ionomers, MG Zhang and RJ Wang and TH Jia and CJ Ren and JD Wang and YR Yang and Y Yang, MACROMOLECULES, 58, 4925-4934 (2025). (DOI: 10.1021/acs.macromol.5c00167) (abstract)
Short-range aggregation regulation of conjugated polymers: high mobility and cyclic tensile stability driven by chemical crosslinking, R Chen and YT Liu and T Li and ZX Peng and HX Li and SC Huang and ZC Ding and XZ Duan and YQQ Yi and YC Han, JOURNAL OF MATERIALS CHEMISTRY C, 13, 10857-10870 (2025). (DOI: 10.1039/d5tc00802f) (abstract)
Boosting ReaxFF Reactive Force Field Optimization with Adaptive Sampling, S Li and SY Yang and SB Chen and W Zheng and ZJ Dong and LL Luo and WW Zhang and X Chen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 4652-4660 (2025). (DOI: 10.1021/acs.jctc.4c01748) (abstract)
Cross-Sectional Effects on Nanorod Diffusion in Polymer Melts, J Zhang and LJ Yang and HX Wang and JL Wang and RY Dong, MACROMOLECULES, 58, 4959-4970 (2025). (DOI: 10.1021/acs.macromol.5c00629) (abstract)
Novel Method for Realistically Simulating the Deposition of Thin Films from the Gas Phase and its Application to Study the Growth of Thin Gold Film on Crystalline Silicon, S Winczewski and J Dziedzic and M Lapinski and J Rybicki, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 4792-4814 (2025). (DOI: 10.1021/acs.jctc.5c00319) (abstract)
Affinity Modifications of Porous Microscaffolds Impact Bone Regeneration by Modulating the Delivery Kinetics of Small Extracellular Vesicles, YK Gao and XJ Yuan and RH Gu and N Wang and HH Ren and R Song and Z Wan and JY Huang and KK Yi and CY Xiong and ZY Yuan and YM Zhao, ACS NANO, 19, 17813-17823 (2025). (DOI: 10.1021/acsnano.5c03297) (abstract)
Universal neural network potential study of the Pt/CO heterogeneous catalytic system, GV Huerta and Y Nanba and M Koyama, SURFACES AND INTERFACES, 66, 106542 (2025). (DOI: 10.1016/j.surfin.2025.106542) (abstract)
Recent Advances in the Hydrogen Gas Barrier Performance of Polymer Liners and Composites for Type IV Hydrogen Storage Tanks: Fabrication, Properties, and Molecular Modeling, O Dagdag and H Kim, POLYMERS, 17, 1231 (2025). (DOI: 10.3390/polym17091231) (abstract)
Nature of boson peak and associated heat capacity anomaly caused by structural and proton disorder in Ih and LDA Ices, RV Belosludov and KV Gets and RK Zhdanov and YY Bozhko and VR Belosludov, SCIENTIFIC REPORTS, 15, 15190 (2025). (DOI: 10.1038/s41598-025-97595-y) (abstract)
Atomistic modeling of martensitic phase transition in hexamethylbenzene, ZH Fahim and PA Santos-Florez and Q Zhu, CRYSTENGCOMM, 27, 3922-3930 (2025). (DOI: 10.1039/d5ce00078e) (abstract)
Mechanism insights into hardwood lignin pyrolysis via ReaxFF molecular dynamics simulations, ZW Liu and XK Ku and ZS Wang, BIOMASS & BIOENERGY, 199, 107938 (2025). (DOI: 10.1016/j.biombioe.2025.107938) (abstract)
Material response model with artificial neural networks for ablation analysis of lightweight silicone-modified phenolic matrix nanocomposites, J Xiao and GD Fang and YS Zhang and XQ Qin and HY Wang and CQ Hong and SH Meng, COMPOSITES SCIENCE AND TECHNOLOGY, 267, 111201 (2025). (DOI: 10.1016/j.compscitech.2025.111201) (abstract)
Effects of pressure on friction characteristics of montmorillonite nanopores with various interlayer cations and surface charges, JY Wan and YF Yang and D Lau and XY Shang, APPLIED SURFACE SCIENCE, 702, 163382 (2025). (DOI: 10.1016/j.apsusc.2025.163382) (abstract)
Effect of composition-dependent anisotropy parameters on the dendrite formation patterns in Ni-Nb alloy, NJ Wang and YX Zhang and G Yuan and Y Wang and F Fang and ZL Li and J Kang and ZJ Pan and W Sun and GD Wang, ACTA MATERIALIA, 292, 121086 (2025). (DOI: 10.1016/j.actamat.2025.121086) (abstract)
Molecular Dynamics Study of Nanoscratching Behavior of Water-Film- Covered GaN (0001) Surface Using Spherical Diamond Abrasive, JQ Yin and SC Feng and Y Liu and J Guo, CRYSTALS, 15, 428 (2025). (DOI: 10.3390/cryst15050428) (abstract)
Tuning Nanocrystalline Heterostructures for Enhanced Corrosion Resistance: A Study on Electrodeposited Ni Coatings, WY Huo and ZL Zhang and XH Huang and YH Wang and SQ Wang and XH Lu and SX Li and SL Zhu and F Fang and JQ Jiang, COATINGS, 15, 534 (2025). (DOI: 10.3390/coatings15050534) (abstract)
Molecular dynamics study on nano sliding behavior at DLC/AISI 304 interface, T Huang and M Yang and YB Su and YZ Han and QZ Li and S Zhang and T Goto and R Tu and LM Zhang, CARBON, 240, 120371 (2025). (DOI: 10.1016/j.carbon.2025.120371) (abstract)
Particle and Cell Separation in Deterministic Lateral Displacement Arrays with Inverse L-Shaped Pillars, H Jiang and FY Zhang and Z Fan and CD Zhang and ZM Zhang, MICROMACHINES, 16, 546 (2025). (DOI: 10.3390/mi16050546) (abstract)
Study of Tensile Fracture and Interfacial Strength of 316L/Q345R Stainless Steel Composite Plate Based on Molecular Dynamics, L Xie and JH Kang and XF Fu and WR Wang, METALS, 15, 502 (2025). (DOI: 10.3390/met15050502) (abstract)
Impact-Induced Plastic Deformation in CuZr Metallic Glass and MG/Cu Composites, N Amigo and J Wachter and P Leiva-Paves, INORGANICS, 13, 141 (2025). (DOI: 10.3390/inorganics13050141) (abstract)
Interplay between Interface Diffusion and Boundary Slip Underlying Graphite-Lubricated Metal Nanoforming, JX Xiang and YP Yao and H Fang and C Lu and Z Liu, PHYSICAL REVIEW LETTERS, 134, 176204 (2025). (DOI: 10.1103/PhysRevLett.134.176204) (abstract)
Quantum Delocalization Enables Water Dissociation on Ru(0001), Y Cao and JT Wang and MF Liu and Y Liu and H Ma and C Franchini and Y Sun and G Kresse and XQ Chen and PT Liu, PHYSICAL REVIEW LETTERS, 134, 178001 (2025). (DOI: 10.1103/PhysRevLett.134.178001) (abstract)
Research on Fuel Consumption Prediction of Heavy-Duty Diesel Vehicle on Mountain City Road Based on IGWO-SVR, GZ Tang and XF Deng and CH Liu and JJ Liu and D Liu, INTERNATIONAL JOURNAL OF AUTOMOTIVE TECHNOLOGY, 26, 1763-1775 (2025). (DOI: 10.1007/s12239-025-00248-2) (abstract)
Stability of sp3 Hybridized Amorphous Carbon and its Transformation to Nanodiamond, YF Zhao and C Zhao and X Wang and F Ding, SMALL METHODS, 9 (2025). (DOI: 10.1002/smtd.202500294) (abstract)
Understanding the N2/H2O/CO2 reactions mechanism in extreme conditions using reactive molecular dynamic simulations, AB Wang and SM Zhu and XY Cao and Y Li and YH Li, JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 72, 627-639 (2025). (DOI: 10.1002/jccs.70013) (abstract)
Enhancing colour image contrast via analytic functions subordinate to generalized Mersenne polynomials, B Aarthy and BS Keerthi, IMAGING SCIENCE JOURNAL, 73, 815-830 (2025). (DOI: 10.1080/13682199.2025.2495497) (abstract)
Improving the Thermal Performance of Liquid Metal Thermal Interface Materials: The Role of Intermetallic Compounds at the Gallium/Copper Interface, XD Zhang and YX Dong and YZ Du and L Yang and WG Ma and BY Cao, ADVANCED MATERIALS INTERFACES, 12 (2025). (DOI: 10.1002/admi.202500041) (abstract)
A molecular dynamics study of the sputtering processes of beryllium species by hydrogenic plasma, A Liptak and KD Lawson and MI Hasan, SCIENTIFIC REPORTS, 15, 15068 (2025). (DOI: 10.1038/s41598-025-98065-1) (abstract)
Electron-mediated anharmonicity and its role in the Raman spectrum of graphene, NG Erhardt and A Castellano and JPA Batista and R Bianco and I Loncaric and MJ Verstraete and D Novko, NPJ COMPUTATIONAL MATERIALS, 11, 114 (2025). (DOI: 10.1038/s41524-025-01610-9) (abstract)
Characterizing the Mechanical Response of a Polycarbonate Coarse- Grained Model Developed with Energy Renormalization, HL White and M Fermen-Coker and W Chen and S Keten, MACROMOLECULES, 58, 4935-4947 (2025). (DOI: 10.1021/acs.macromol.5c00302) (abstract)
Deep Potential for Interaction between Hydrated Cs+ and Graphene, YJ Qin and LH Mu and X Wan and ZC Zong and TH Li and HS Fang and N Yang, LANGMUIR, 41, 11506-11514 (2025). (DOI: 10.1021/acs.langmuir.5c00508) (abstract)
Temperature-Resolved Crystal Structure of Ethylene Carbonate, L Westphal and V Kochetov and V Baran and T Holderle and M Avdeev and V Diadkin and K Marshall and A Schokel and K Opri and R Niewa and F Porcher and P Muller-Buschbaum and A Senyshyn, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 11546-11553 (2025). (DOI: 10.1021/acs.jpcc.4c08421) (abstract)
Microscopic Mechanical Force-Driven Amorphization of Metal-Organic Frameworks, T Chen and H Li and XS Shi and YC Pu and NX Zhu and YD Duan and DC Shi and W Zhao and J Imbrogno and D Zhao, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 16585-16592 (2025). (DOI: 10.1021/jacs.5c04101) (abstract)
Molecular dynamics simulation of hydrostatic pressure effects on nucleation and grain growth in Al-7Si alloy, WJ Fan and SM Jiang and YL Wang and XH Chen and ZD Wang, MATERIALS TODAY COMMUNICATIONS, 46, 112675 (2025). (DOI: 10.1016/j.mtcomm.2025.112675) (abstract)
Model-free estimation of completeness, uncertainties, and outliers in atomistic machine learning using information theory, D Schwalbe-Koda and S Hamel and B Sadigh and F Zhou and V Lordi, NATURE COMMUNICATIONS, 16, 4014 (2025). (DOI: 10.1038/s41467-025-59232-0) (abstract)
Unified differentiable learning of electric response, S Falletta and A Cepellotti and A Johansson and CW Tan and ML Descoteaux and A Musaelian and CJ Owen and B Kozinsky, NATURE COMMUNICATIONS, 16, 4031 (2025). (DOI: 10.1038/s41467-025-59304-1) (abstract)
Enhanced plastic deformation in amorphous alloys via synergistic effects of hydrogen doping and rejuvenation, Z Yu and P Wang and XF Tang, INTERMETALLICS, 183, 108812 (2025). (DOI: 10.1016/j.intermet.2025.108812) (abstract)
Origin of exceptional structural stability in refractory amorphous high-entropy alloys under ion irradiation, TQ Li and XY Pang and YD Wang and XD Ding and F Sun and HX Zong and J Sun, ACTA MATERIALIA, 292, 121078 (2025). (DOI: 10.1016/j.actamat.2025.121078) (abstract)
Phase transformation induced by severe gradient shear deformation in an Al0.1CoCrFeNi alloy, WY Yang and H Sheng and ZW Geng and YH Shi and PD Niu and RD Li and XL Ma and YX Liu and G Zhou and KC Zhou and M Song, MATERIALS CHARACTERIZATION, 224, 115074 (2025). (DOI: 10.1016/j.matchar.2025.115074) (abstract)
First-principles derived force field for h-BN monolayer nanostructures: Applications to sheets, nanotubes, and nanotori, AP Sgouros and M Arapchatzis and NN Lathiotakis and K Papagelis and G Kalosakas, PHYSICAL REVIEW B, 111, 155443 (2025). (DOI: 10.1103/PhysRevB.111.155443) (abstract)
Long-Range Angular Correlations of Particle Displacements at a Plastic- to-Elastic Transition in Jammed Amorphous Solids, Y Fu and YL Jin and D Pan and I Procaccia, PHYSICAL REVIEW LETTERS, 134, 178201 (2025). (DOI: 10.1103/PhysRevLett.134.178201) (abstract)
Influence of Inner Lining Atoms of Multilayered Hexagonal Boron Nitride Porous Membrane on Desalination, C Park and D Kim, MICROMACHINES, 16, 530 (2025). (DOI: 10.3390/mi16050530) (abstract)
Symmetry-adapted models for the hyperpolarizability of water, R Elwood-Clarke and DM Wilkins, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 175101 (2025). (DOI: 10.1088/1361-648X/adbfec) (abstract)
Electronic structures and lattice thermal transport properties of a series of bubble wrap-like carbon sheets, WT Li, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 345 (2025). (DOI: 10.1140/epjp/s13360-025-06297-x) (abstract)
Molecular Mechanism of Supercritical CO2 Enhancing Shale Oil Production by Extraction Characteristics, JW Li and Y Lang and BH Li and H Zhang and JC Zhang and SS Rahman, LANGMUIR, 41, 11147-11160 (2025). (DOI: 10.1021/acs.langmuir.5c01010) (abstract)
Size-Dependent Interactions of Degraded PET Nanoparticles with Human Serum Albumin: Thermodynamic and Molecular Insights, T Panczyk and P Wolski and K Nieszporek, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 4581-4594 (2025). (DOI: 10.1021/acs.jpcb.5c01362) (abstract)
Molecular dynamics approach for controlling triaxial stress states and its application to void evolution in nano-grained polycrystals, JQ Liu and Q Yin and BW He and MS Huang, JOURNAL OF APPLIED PHYSICS, 137, 165101 (2025). (DOI: 10.1063/5.0258586) (abstract)
Grain Boundary Diffusion of Ferropericlase: Implications for the Core- Mantle Interaction, YH Peng and P Hirel and P Carrez and J Deng, GEOPHYSICAL RESEARCH LETTERS, 52, e2024GL112669 (2025). (DOI: 10.1029/2024GL112669) (abstract)
Molecular Dynamics Insights into Interactions Between Caffeine and 5-Hydroxytryptophan (Serotonin) in Water and Ethyl Lactate, S Shyam and M Sharma, CHEMISTRYSELECT, 10, e202500412 (2025). (DOI: 10.1002/slct.202500412) (abstract)
Neural-Network Potential for Defect Formation Induced by Knock-On Irradiation Damage in 4H-SiC, W Liu and PS Guo and ZY Zheng and SY Chen and YN Wu, ADVANCED ELECTRONIC MATERIALS, 11 (2025). (DOI: 10.1002/aelm.202400911) (abstract)
Machine-Learning-Assisted Understanding of Depth-Dependent Thermal Conductivity in Lithium Niobate Induced by Point Defects, YJ Bao and T Chen and Z Miao and WD Zheng and PQ Jiang and KF Chen and RQ Guo and DF Xue, ADVANCED ELECTRONIC MATERIALS, 11 (2025). (DOI: 10.1002/aelm.202400944) (abstract)
Designing soft and tough multiple-network elastomers: impact of reversible radical deactivation on filler network architecture and fracture toughness, AZ Dookhith and ZD Zhang and V Ganesan and GE Sanoja, SOFT MATTER, 21, 4029-4042 (2025). (DOI: 10.1039/d5sm00045a) (abstract)
Effect of Nanoparticles and Surfactants on the Interfacial Behavior and Viscous Fingering of Immiscible Fluids under Nonequilibrium Conditions, TXD Nguyen and S Razavi and DV Papavassiliou, ACS APPLIED MATERIALS & INTERFACES, 17, 27351-27365 (2025). (DOI: 10.1021/acsami.4c22622) (abstract)
The impact of hydration shell inclusion and chain exclusion in the efficacy of reaction coordinates for homogeneous and heterogeneous ice nucleation, K Sinaeian and A Haji-Akbari, JOURNAL OF CHEMICAL PHYSICS, 162, 164102 (2025). (DOI: 10.1063/5.0263587) (abstract)
The Amsterdam Modeling Suite, EJ Baerends and NF Aguirre and ND Austin and J Autschbach and FM Bickelhaupt and R Bulo and C Cappelli and ACT van Duin and F Egidi and CF Guerra and A Förster and M Franchini and TPM Goumans and T Heine and M Hellström and CR Jacob and L Jensen and M Krykunov and E van Lenthe and A Michalak and MM Mitoraj and J Neugebauer and VP Nicu and P Philipsen and H Ramanantoanina and R Rüger and G Schreckenbach and M Stener and M Swart and JM Thijssen and T Trnka and L Visscher and A Yakovlev and S van Gisbergen, JOURNAL OF CHEMICAL PHYSICS, 162, 162501 (2025). (DOI: 10.1063/5.0258496) (abstract)
Hybrid variable spiking graph neural networks for energy-efficient scientific machine learning, I Jain and S Garg and S Shriyam and S Chakraborty, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 200, 106152 (2025). (DOI: 10.1016/j.jmps.2025.106152) (abstract)
Unraveling Li-ion transport mechanisms in high-entropy anion-disordered argyrodites via machine-learned interatomic potentials, M Jang and K Park and HG Jung and KY Chung and JH Shim and O Kwon and S Yu, JOURNAL OF MATERIALS CHEMISTRY A, 13, 16547-16555 (2025). (DOI: 10.1039/d5ta02205c) (abstract)
Spallation in homogeneous and gradient nano-grained high-entropy alloys, X Du and JF Zhao and MZ Xiang and FP Yuan and XH Yao and X Zhang, EXTREME MECHANICS LETTERS, 77, 102342 (2025). (DOI: 10.1016/j.eml.2025.102342) (abstract)
Ice crystal structure melting: insights from molecular dynamics simulations, R Wang and SH Cheng and DSK Ting and A Raeesi and S McTavish and A D'Auteuil, COLD REGIONS SCIENCE AND TECHNOLOGY, 237, 104528 (2025). (DOI: 10.1016/j.coldregions.2025.104528) (abstract)
Deciphering grain-boundary composition-structure-mechanical property relationships via interfacial property diagrams, S Das and CZ Hu, MECHANICS OF MATERIALS, 207, 105362 (2025). (DOI: 10.1016/j.mechmat.2025.105362) (abstract)
Re-evaluation of using carbon nanotubes as the kinetic promoters for methane hydrate formation, XM Wang and ZH Huang and MG Li and HZ Lu and MT Sun and YM Song and XL Wang and HF Li and Y He and F Wang, CHEMICAL ENGINEERING JOURNAL, 513, 162937 (2025). (DOI: 10.1016/j.cej.2025.162937) (abstract)
Molecular dynamics study of the shear behavior of concrete cold joints under different environmental conditions, HP Huang and MX Fang and T Guo and S Yongzong and YM Tu and C Wang and G Sas, APPLIED SURFACE SCIENCE, 702, 163346 (2025). (DOI: 10.1016/j.apsusc.2025.163346) (abstract)
Effect of alpha olefins as additives on the friction performance of a-C/PAO composite systems under variable load conditions, JH Dong and NZ Du and XB Wei and X Ji and XR Ren and P Guo and RD Chen and J Wu and L Wang and HB He and KR Lee and AY Wang and XW Li, APPLIED SURFACE SCIENCE, 702, 163383 (2025). (DOI: 10.1016/j.apsusc.2025.163383) (abstract)
Research on machine learning interatomic potentials for titanium oxide ceramic materials, JL Ren and GH Zhang and XM Wang and Y Han, PHYSICA B-CONDENSED MATTER, 711, 417281 (2025). (DOI: 10.1016/j.physb.2025.417281) (abstract)
Reducing friction and wear with alkyl gallate additives in water-based lubricants, Y Long and JM Martin and F Dubreuil and B Thiebaut and S Loehle and HTT Ta and M Ferrario and MC Righi and MID Bouchet, MATERIALS TODAY NANO, 30, 100629 (2025). (DOI: 10.1016/j.mtnano.2025.100629) (abstract)
Optimal twin boundary spacing in nanotwinned monocrystalline Al under loading perpendicular to twin boundaries: An atomistic study, WC Shi and B Shao and QC Fan and C Yang and HX Liu and P Jing, MATERIALS TODAY CHEMISTRY, 46, 102728 (2025). (DOI: 10.1016/j.mtchem.2025.102728) (abstract)
Dynamics and mechanisms of flame spray pyrolysis of LiMn2O4 nanoparticles: A reactive molecular dynamics study, Y Wang and MY Feng and DY Hou and RT He and KH Luo, CHEMICAL ENGINEERING JOURNAL, 513, 163073 (2025). (DOI: 10.1016/j.cej.2025.163073) (abstract)
Bmpy or Bmim: which is better for H2 sensing?, YN He and T Glossmann and XQ Zeng and W Lai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 10962-10978 (2025). (DOI: 10.1039/d5cp00642b) (abstract)
HYPE-MAD: high-yield python environment for molecular automation and data generation, I Peivaste and A Makradi and F Mercuri and S Belouettar, ACTA MECHANICA (2025). (DOI: 10.1007/s00707-025-04317-6) (abstract)
Exploring homogeneous ice nucleation through molecular dynamics simulations with ab initio accuracy, MY Chen and L Tan and H Wang and LF Zhang and HY Niu, PHYSICAL REVIEW B, 111, 134116 (2025). (DOI: 10.1103/PhysRevB.111.134116) (abstract)
Structural Effects of Multivalent Counterions in the Self-Assembly of Polyelectrolyte Copolymers, LY Liu and FJ Wang and BY Zhang and T Zhang and Y Wang and B Han, ACS OMEGA, 10, 17694-17704 (2025). (DOI: 10.1021/acsomega.5c00002) (abstract)
Effect of zirconium fuel cladding oxidation on water boiling in PWR: A molecular dynamics study, DD Su and XB Li and HN Zhang and FC Li, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 247, 127155 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127155) (abstract)
Thermal transport in shear-wrinkled hexagonal boron nitride, J Park and F Dorsey and A Patel and D Jeong, CASE STUDIES IN THERMAL ENGINEERING, 71, 106199 (2025). (DOI: 10.1016/j.csite.2025.106199) (abstract)
Stable solid electrolyte interphase induced by oxide coating on Anode: Insights from ReaxFF molecular dynamics simulations, GR Li and L Cui and FH Xia and PY Dong and MX Wu and XZ Du, JOURNAL OF POWER SOURCES, 645, 237137 (2025). (DOI: 10.1016/j.jpowsour.2025.237137) (abstract)
A multi-strategy chimp optimization algorithm for solving global and constraint engineering problems, F Anka, KNOWLEDGE AND INFORMATION SYSTEMS, 67, 6753-6802 (2025). (DOI: 10.1007/s10115-025-02422-5) (abstract)
Anomalous Diffusion of Metal Atoms on Oxide Surfaces: A Machine Learning Molecular Dynamics Study of Pt1/TiO2, U Saleem and SM Sharada, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 8663-8676 (2025). (DOI: 10.1021/acs.jpcc.4c08512) (abstract)
Combining molecular modelling approaches for a holistic thermophysical characterisation of fluorinated refrigerant blends, D Jovell and G Alonso and P Gamallo and R Gonzalez-Olmos and H Quinteros-Lama and F Llovell, INTERNATIONAL JOURNAL OF REFRIGERATION, 175, 412-423 (2025). (DOI: 10.1016/j.ijrefrig.2025.03.026) (abstract)
Tuning mechanics of metallic glasses via in silico microalloying, H Kang and NN Ren and YJ Wang and PF Guan, JOURNAL OF NON-CRYSTALLINE SOLIDS, 661, 123571 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123571) (abstract)
Facile approach developed for low-pressure separation of ethanol-water using cellulose membrane grafted with acrylic polyelectrolyte, ZY Gong and M Ramezani and WL Li and S Li and GJ Liu and JW Hu and RJ Zhou and YF Han, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 694, 137660 (2025). (DOI: 10.1016/j.jcis.2025.137660) (abstract)
Thermo-Mechanical Properties of Cis-1,4-Polyisoprene: Influence of Temperature and Strain Rate on Mechanical Properties by Molecular Dynamic Simulations, T Alamfard and C Breitkopf, POLYMERS, 17, 1179 (2025). (DOI: 10.3390/polym17091179) (abstract)
Coarsening in bent-core liquid crystals: a molecular dynamics study, N Birdi and NB Wilding and S Puri and V Banerjee, SOFT MATTER, 21 (2025). (DOI: 10.1039/d4sm01460j) (abstract)
Molecular dynamics simulations of one-dimensional migration of vacancy loops in FCC metals, TX Jia and SL Li and JL Zhu and XD An and N Rong and YP Lin and ZX Liu and HQ Deng and WY Hu and TF Yang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 237, 83-96 (2025). (DOI: 10.1016/j.jmst.2025.02.050) (abstract)
ReaxFF MD simulations of graphitization of intact and O,N-doped amorphous carbon, YR Bian and WT Zhang and T Wu and DQ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 12584-12592 (2025). (DOI: 10.1039/d5cp00860c) (abstract)
Moire-diamond formed via interlayer covalent transition in twisted multilayer graphene under compression, YM Li and B Zhang, DIAMOND AND RELATED MATERIALS, 154, 112161 (2025). (DOI: 10.1016/j.diamond.2025.112161) (abstract)
Vacancy formation energies in concentrated solid solutions: from atomistic simulations to thermodynamics, RC Pasianot and JR Fernandez and VP Ramunni and MI Pascuet, PHILOSOPHICAL MAGAZINE, 105, 1295-1313 (2025). (DOI: 10.1080/14786435.2025.2495029) (abstract)
Impact of Interfacial Structure on Heterogeneous Nucleation of Amorphous Carbonates, XY Shen and MP Prange and SN Kerisit, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 4440-4448 (2025). (DOI: 10.1021/acs.jpclett.5c00629) (abstract)
Layered Germanium-Selenium Compounds as Phonon-Glass Electron-Crystals: A Pathway to Enhance the Thermoelectric Performance, Z Tong and YT Zhang and T Frauenheim and T Dumitrica, NANO LETTERS, 25, 7283-7291 (2025). (DOI: 10.1021/acs.nanolett.4c06620) (abstract)
Ethane Molecular Energy Relaxation in High-Pressure Rare Gases, ZR Hren and CR Lazarock and TA Vincent and LA Rivera-Rivera and AF Wagner, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 4029-4039 (2025). (DOI: 10.1021/acs.jpca.5c00055) (abstract)
Topological effects on the concrete transportation inhibitors: Nano- mechanisms and design principles, CB Liu and YH Wang and Q Liu and P Wang and Y Zhang and XP Wang and DS Hou and FX Xu and MH Wang, CASE STUDIES IN CONSTRUCTION MATERIALS, 22, e04560 (2025). (DOI: 10.1016/j.cscm.2025.e04560) (abstract)
200-fold increase in dynamic strength of platinum at 430 GPa without a phase transformation, G Righi and YJ Kim and RE Rudd and TE Lockard and MP Hill and JM McNaney and AM Murphy and CV Stan and HS Park, PHYSICAL REVIEW B, 111, 144109 (2025). (DOI: 10.1103/PhysRevB.111.144109) (abstract)
Velocity dependence of adhesive wear due to asperity plowing, R Du and JQ Hu, MATERIALS TODAY COMMUNICATIONS, 46, 112614 (2025). (DOI: 10.1016/j.mtcomm.2025.112614) (abstract)
Molecular insight into further enhancement of thermal conductivity and heat capacity of K2CO3-SiO2 molten salt nanofluids by oxygen vacancy defects in SiO2 nanoparticles, C Ji and XM Yang and H Xua and ZY Yang and JF Xie, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 247, 127148 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127148) (abstract)
Insight into pyrolysis mechanism of p-aminophenol crystal based on thermogravimetric analysis and ReaxFF molecular dynamics, WJ Zhou and ZM Wang and ZY Tian, FUEL, 397, 135442 (2025). (DOI: 10.1016/j.fuel.2025.135442) (abstract)
Coarse-grained molecular studies reveal potential for increased CO2 storage in hydrates, M Adibifard and O Olorode, MATERIALS TODAY SUSTAINABILITY, 30, 101106 (2025). (DOI: 10.1016/j.mtsust.2025.101106) (abstract)
Atomic-scale arrangement of dislocations at grain-boundary facet junctions, DL Medlin and EY Chen and JE II Nathaniel and R Dingreville and CB Carter, ACTA MATERIALIA, 292, 121068 (2025). (DOI: 10.1016/j.actamat.2025.121068) (abstract)
NaOH as an Aqueous Electrolyte to Improve the Performance of Electric Double-Layer Capacitors-A Molecular Dynamics Study, LF Ni and J Yu, NANOMATERIALS, 15, 649 (2025). (DOI: 10.3390/nano15090649) (abstract)
Mechanical Response of FeNiCrCoAl High-Entropy Alloys at the Nanoscale: Predictions from Molecular Dynamics, E Amaro and J Delgado-Alvarez and JA Martínez-Uribe and S Mejía-Rosales, NANOMATERIALS, 15, 652 (2025). (DOI: 10.3390/nano15090652) (abstract)
Physical Stability and Molecular Mobility of Resveratrol in a Polyvinylpyrrolidone Matrix, A Pajzderska and MA González and M Jarek and J Mielcarek and J Wasicki, MOLECULES, 30, 1909 (2025). (DOI: 10.3390/molecules30091909) (abstract)
Machine learning for thermal transport and phonon high-order anharmonicity in high thermal conductivity materials: A case study in boron arsenide, LY Dai and M Li and YJ Hu, PHYSICAL REVIEW MATERIALS, 9, 045403 (2025). (DOI: 10.1103/PhysRevMaterials.9.045403) (abstract)
Destruction of Computer Chip by Combustion of Al-SiO2-Fe2O3 Composite Thermites Combining Molecular Dynamic Simulation, BC Chen and Y Wang and JC He and XL Song and CW An, COMBUSTION SCIENCE AND TECHNOLOGY (2025). (DOI: 10.1080/00102202.2025.2497064) (abstract)
Simulations of Structural Assembly in Charged Dendrimers with Surfactants, JS Klos and S Woloszczuk and J Paturej, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 4523-4534 (2025). (DOI: 10.1021/acs.jpcb.5c00724) (abstract)
Revisiting Machine Learning Potentials for Silicate Glasses: The Missing Role of Dispersion Interactions, A Pedone and M Bertani and M Benassi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 4769-4778 (2025). (DOI: 10.1021/acs.jctc.5c00218) (abstract)
Molecular Structure and Thermodynamics of CO2 and Water Adsorption on Mica, M Aybar and HW Zhang and R Qiao and JS Huang and BG Sumpter and BC Yan and SY Sun, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 4558-4568 (2025). (DOI: 10.1021/acs.jpcb.5c01076) (abstract)
Coil-Helix Block Copolymers Can Exhibit Divergent Thermodynamics in the Disordered Phase(vol 20, pg 1547, 2024), MJ Grant and BJ Fingler and N Buchanan and P Padmanabhan, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 5008-5008 (2025). (DOI: 10.1021/acs.jctc.5c00565) (abstract)
Remarkable grain growth resistance of Zr doped nanocrystalline AlCoCrCuFeNi high entropy alloy, K Sikdar and A Mahata and C Chattopadhyay and D Roy and R Mitra, PHILOSOPHICAL MAGAZINE, 105, 1314-1336 (2025). (DOI: 10.1080/14786435.2025.2495815) (abstract)
Unraveling the Microscopic Mechanics of Kaolinite-Hematite Interfaces in Granite Residual Soil With MD/DFT, SL Li and JS Shen and XY Ma and X Kang and RP Chen, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, 49, 2376-2393 (2025). (DOI: 10.1002/nag.3992) (abstract)
Molecular dynamics simulation of uranium nitride oxidation, AY Galashev and YP Zaikov and KA Abramova and OR Rakhmanova and YS Mochalov, JOURNAL OF THE SERBIAN CHEMICAL SOCIETY, 90, 431-446 (2025). (DOI: 10.2298/JSC240926110G) (abstract)
Multi-scale modeling and experimental investigation of oxidation behavior in platinum nanoparticles, T Demeyere and HU Islam and T Ellaby and M Sarwar and D Thompsett and CK Skylaris, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 10011-10022 (2025). (DOI: 10.1039/d5cp00134j) (abstract)
Transferability of the chemical-bond-based machine learning model for dipole moment: The GHz to THz dielectric properties of liquid propylene glycol and polypropylene glycol, T Amano and T Yamazaki and N Matsumura and Y Yoshimoto and S Tsuneyuki, PHYSICAL REVIEW B, 111, 165149 (2025). (DOI: 10.1103/PhysRevB.111.165149) (abstract)
Stomata biosilica and Equisetum photosynthesis: ionic tomography insight using a PDMPO silicaphilic probe, VV Volkov and GJ Hickman and CC Perry, CHEMICAL SCIENCE, 16, 9509-9524 (2025). (DOI: 10.1039/d4sc07973f) (abstract)
Block ratio optimized cationic polyacrylamides for enhanced nitrate rejection under applied potential, H Vahid and A Hashemi and M Khavani and A Sharma and MRK Mofrad and T Ala-Nissila, CHEMICAL ENGINEERING JOURNAL, 513, 162346 (2025). (DOI: 10.1016/j.cej.2025.162346) (abstract)
Upsurge of Spontaneous Knotting in Polar Diblock Active Polymers, M Vatin and E Orlandini and E Locatelli, PHYSICAL REVIEW LETTERS, 134, 168301 (2025). (DOI: 10.1103/PhysRevLett.134.168301) (abstract)
Molecular dynamics simulation of the tensile properties of polycrystalline α-Fe: Effects of hydrogen concentration, temperature, and grain size, MQ Li and WH Ding and HY Ding and ZW Gan and L Xie and YM Sun and Z Chen, PHYSICA B-CONDENSED MATTER, 711, 417291 (2025). (DOI: 10.1016/j.physb.2025.417291) (abstract)
Predicting the graphitization and mechanical properties of pyrolyzed carbyne polymers, AL Eaton and V Varshney and AK Nair, COMPUTATIONAL MATERIALS SCIENCE, 255, 113905 (2025). (DOI: 10.1016/j.commatsci.2025.113905) (abstract)
Machine learning-aided reparameterization of a united atom model for chemically intricate polymer networks subjected to large tensile deformation, C Gao and MR Zhu and CD Shi and HZ Chen and RB Zhu and H Xu and XF Dong and ZJ Wu, COMPUTATIONAL MATERIALS SCIENCE, 255, 113929 (2025). (DOI: 10.1016/j.commatsci.2025.113929) (abstract)
Atomic-level study of twinning behaviors in metastable hexagonal high- entropy alloys, B Li and KS Ming and YC Zhang and N Zi and WQ Wu and J Wang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 935, 148358 (2025). (DOI: 10.1016/j.msea.2025.148358) (abstract)
A Metallurgically Informed Multiscale Integrated Computational Framework for Metal Forming Processes, V Loukadakis and S Papaefthymiou, CRYSTALS, 15, 399 (2025). (DOI: 10.3390/cryst15050399) (abstract)
Polymer model integrates imaging and sequencing to reveal how nanoscale heterochromatin domains influence gene expression, V Vinayak and R Basir and R Golloshi and J Toth and L Sant'Anna and M Lakadamyali and RP McCord and VB Shenoy, NATURE COMMUNICATIONS, 16, 3816 (2025). (DOI: 10.1038/s41467-025-59001-z) (abstract)
Ion desolvation for boosting the charge storage performance in Ti3C2 MXene electrode, Z Bo and R Wang and B Wang and S Sunny and YP Zhao and KK Ge and K Xu and YJ Song and E Raymundo-Piñero and ZF Lin and H Shao and Q Yu and JH Yan and KF Cen and PL Taberna and P Simon, NATURE COMMUNICATIONS, 16, 3813 (2025). (DOI: 10.1038/s41467-025-58700-x) (abstract)
Role of Transmembrane Pressure and Water Flux in Reverse Osmosis Composite Membrane Compaction and Performance, JS Wu and JL He and JA Quezada-Renteria and MH Xiao and J Le and K Au and K Guo and NZ Ye and T Toma and M Elimelech and Y Li and EMV Hoek, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 59, 8856-8866 (2025). (DOI: 10.1021/acs.est.5c02618) (abstract)
Unveiling the Formation Pathway of Vaterite from Amorphous Calcium Carbonate Using Metadynamics Simulations, T Saito and I Maruyama and Y Suda and A Teramoto and R Kitagaki and T Ohkubo, ACS OMEGA, 10, 17948-17959 (2025). (DOI: 10.1021/acsomega.5c01115) (abstract)
Computational Design of 2D Nanoporous Graphene via Carbon-Bridged Lateral Heterojunctions in Armchair Graphene Nanoribbons, RAF Alves and KAL Lima and DA da Silva and FLL Mendonça and LA Jr Ribeiro and ML Jr Pereira, ACS OMEGA, 10, 17159-17169 (2025). (DOI: 10.1021/acsomega.4c07524) (abstract)
Moire-Driven Interfacial Thermal Transport in Twisted Transition Metal Dichalcogenides, WW Jiang and T Liang and HK Bu and JB Xu and WE Ouyang, ACS NANO, 19, 16287-16296 (2025). (DOI: 10.1021/acsnano.4c12148) (abstract)
Dependence of Film Porosity on the Adsorption and Removal of Organic Contaminants from the Surface of Optical Components, TT Wang and QS Bai and XJ Liu and XS Xu, ACS APPLIED MATERIALS & INTERFACES, 17, 27385-27399 (2025). (DOI: 10.1021/acsami.5c01497) (abstract)
Machine learning driven insights into lithiation mechanisms at the silicon-graphite interface within composite electrode, BW Zhang and T Ma and ND He and CG Wang and HF Tan and JC Han and YP Liu, ACTA MATERIALIA, 292, 121072 (2025). (DOI: 10.1016/j.actamat.2025.121072) (abstract)
Multiscale molecular dynamics and electrochemical modelling of sodium- ion batteries: Impact of electrolyte composition, S Chandel and VK Garapati and NN Dingari and M Mynam and B Rai, JOURNAL OF ENERGY STORAGE, 123, 116749 (2025). (DOI: 10.1016/j.est.2025.116749) (abstract)
Direct synthesis of millimeter-sized hexagonal diamond from graphite, XH Yuan and GW Chen and Y Cheng and SC Zhu and FY Liu and YJ Ke and K Hu and Y Pan and MS Wang and ZD Liu and H Tang and BB Liu, SCIENCE BULLETIN, 70, 1257-1263 (2025). (DOI: 10.1016/j.scib.2025.03.003) (abstract)
Mechanism of magnetization reversal in bulk and nanoparticles of magnetite, R Gröger, PHYSICAL REVIEW B, 111, 134439 (2025). (DOI: 10.1103/PhysRevB.111.134439) (abstract)
Analysis of different phase change materials (PCMs) and wall material in a nano-circular space thermal energy storage (TES) system: A molecular dynamics approach, C Cao and ABM Ali and ZA Hussein and NSS Singh and B Abdullaeva and A Zubair and S Salahshour and S Baghaei, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 215, 109954 (2025). (DOI: 10.1016/j.ijthermalsci.2025.109954) (abstract)
Unravelling the deformation mechanisms in Ni-rich high entropy alloy with tailored Ti content: An experimental and atomistic approach, S Maharana and S Biswal and M Sabat and DKVD Prasad and T Laha, INTERNATIONAL JOURNAL OF PLASTICITY, 189, 104346 (2025). (DOI: 10.1016/j.ijplas.2025.104346) (abstract)
Fractional deposition: Enhancing the bond strength between diamond-like carbon with high sp3/sp2 ratio and alumina, ZJ An and JP Zhao and S Lin and JM Fu and RC Wang and ZJ Ai and QG Zhang, DIAMOND AND RELATED MATERIALS, 155, 112345 (2025). (DOI: 10.1016/j.diamond.2025.112345) (abstract)
Irradiation-induced creep in nanocrystalline Cu alloys, ND Firman and EZ Engelberg and Y Ashkenazy, COMPUTATIONAL MATERIALS SCIENCE, 255, 113886 (2025). (DOI: 10.1016/j.commatsci.2025.113886) (abstract)
Graph neural network-driven prediction of high-performance CO2 reduction catalysts based on Cu-based high-entropy alloys, ZH Jiao and CY Zhang and Y Liu and LJ Guo and ZY Wang, CHINESE JOURNAL OF CATALYSIS, 71, 197-207 (2025). (DOI: 10.1016/S1872-2067(24)60264-0) (abstract)
Effects of Hydration Level and Hydrogen Bonds on Hydroxide Transport Mechanisms in Anion Exchange Membranes, LL Ma and T Wang, CHEMSUSCHEM, 18 (2025). (DOI: 10.1002/cssc.202402660) (abstract)
Multilayered ordered arrays self-assembled from a mixed population of nanoparticles, CF de Lima and ND Hewagama and M Uchida and T Douglas and V Jadhao, SOFT MATTER, 21 (2025). (DOI: 10.1039/d4sm01370k) (abstract)
Role of Adsorption-Induced Deformation on Gas Self-Diffusivity in a Flexible Microporous Coal Matrix, QL Yang and JH Xue and HF Lin and ZH Jin, LANGMUIR, 41, 10971-10981 (2025). (DOI: 10.1021/acs.langmuir.5c00430) (abstract)
Unveiling the energy storage of supercapacitors containing water-in- salt electrolytes confined in MXenes by molecular dynamics simulations, IA Silva and AM Sampaio and M Salanne and LJA Siqueira, JOURNAL OF MATERIALS CHEMISTRY A, 13, 15645-15658 (2025). (DOI: 10.1039/d5ta01960e) (abstract)
Temperature-dependent defect recombination mechanism in concentrated alloys from accelerated dynamics simulations, HJ Fu and SS Huang and B Xu and J Zhang and SH Ma and YX Xiong and WY Lu and XP Xiang and SJ Zhao, ACTA MATERIALIA, 292, 121066 (2025). (DOI: 10.1016/j.actamat.2025.121066) (abstract)
A systematic implementation of the solid electrolyte interphase layer and study of its impact on lithium plating morphology in lithium metal batteries, M Morey and M Lobel and E Ryan, JOURNAL OF ENERGY STORAGE, 122, 116731 (2025). (DOI: 10.1016/j.est.2025.116731) (abstract)
Anisotropic mechanical properties of S-graphene nanotubes: Influence of chirality, temperature, number of walls, and defects, DX Zhang and J Zhang, MICRO AND NANOSTRUCTURES, 205, 208172 (2025). (DOI: 10.1016/j.micrna.2025.208172) (abstract)
Molecular dynamics simulation study on the influence of graphene monolayers and laminates on the mechanical properties of graphene aluminum based composites, SM Fan and Q Yu and MJ Peng and HY Bu and XL Zhou and J Li and YH Duan and MN Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 36, 5018-5030 (2025). (DOI: 10.1016/j.jmrt.2025.04.090) (abstract)
A novel dilution strategy for tuning Janus particle morphology, YF Li and E Pirhadi and S Demirci and UK Dey and T Rawah and A Chaudary and R Ortega and C Thorpe and BR Huang and X Yong and S Jiang, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 693, 137613 (2025). (DOI: 10.1016/j.jcis.2025.137613) (abstract)
Enhancing rejuvenation of metallic glass via vibration-superimposed elastic loads, HJ Cai and M Zhang and JR Shi and JC Zhang and YF Ma and BH Deng and P Gong and L Deng and JS Jin and XF Tang and XY Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 295, 110285 (2025). (DOI: 10.1016/j.ijmecsci.2025.110285) (abstract)
Leveraging molecular dynamics and machine learning to predict impact performance in polycrystalline magnesium alloys, GY Chen and XY Liu and Y Zhang and D Lin and PL Mao, SOLID STATE COMMUNICATIONS, 403, 115961 (2025). (DOI: 10.1016/j.ssc.2025.115961) (abstract)
Acceleration mechanism of methane hydrate dissociation in inorganic salt solutions: Experimental and molecular dynamics study, N Wei and HR Zheng and BY Guo and HY Hu and C Li, GEOENERGY SCIENCE AND ENGINEERING, 252, 213913 (2025). (DOI: 10.1016/j.geoen.2025.213913) (abstract)
A combined soft X-ray and theoretical investigation discloses the water harvesting behaviour of Mg-MOF-74 at the crystal surface, F Tavani and A Tofoni and M Vandone and M Busato and L Braglia and P Torelli and MG Stanzione and AR Armstrong and RE Morris and V Colombo and P D'Angelo, CHEMICAL SCIENCE, 16, 9462-9471 (2025). (DOI: 10.1039/d5sc01482d) (abstract)
Full-Scaling Friction and Wear Laws of Nanotwinned Metals, Y Lin and ZY Zhang and FH Duan and FM Wang and F Liang and QC Zhang and Y Li and J Pan and KK Chang and YH Zhao and YT Zhu and X Chen, PHYSICAL REVIEW LETTERS, 134, 166201 (2025). (DOI: 10.1103/PhysRevLett.134.166201) (abstract)
From graphene to diamane: How interatomic potentials shape the transition, N Sakib and MR Alam and S Paul and S Neshani and K Momeni, COMPUTATIONAL MATERIALS SCIENCE, 254, 113927 (2025). (DOI: 10.1016/j.commatsci.2025.113927) (abstract)
When more data hurts: Optimizing data coverage while mitigating diversity-induced underfitting in an ultrafast machine-learned potential, JB Gibson and TD Janicki and AC Hire and C Bishop and JMD Lane and RG Hennig, PHYSICAL REVIEW MATERIALS, 9, 043802 (2025). (DOI: 10.1103/PhysRevMaterials.9.043802) (abstract)
Driving force of atomic ordering in Fe-Pt alloys, investigated by density functional theory and machine-learning interatomic potentials Monte Carlo simulations, T Tsuyama and T Kaneshita and A Matsui and K Ochiai and H Tanaka and R Kondo and T Fukushima and H Ohashi and A Hashimoto and Y Okuno and JG Zhu, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 165802 (2025). (DOI: 10.1088/1361-648X/adbba5) (abstract)
Radiation resistance and defect evolution in bulk β-Ga2O3: a molecular dynamics study, YJ Zuo and TQ Liu and JR Feng and JL Zhao and ZX Zhou and RY Cao and XA Huang and YA Yue and S Huang and YZ Guo and S Liu and ZF Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 58, 165105 (2025). (DOI: 10.1088/1361-6463/adbbfe) (abstract)
An Atomistic Study on Sintering Mechanisms of Metal Nanopowders: Case Study of Cu-Ag Nanoparticles, BA Mohammed and RS Batbooti, JOM, 77, 5126-5135 (2025). (DOI: 10.1007/s11837-025-07393-0) (abstract)
Impact of diameter-to-length ratio on mechanical fatigue and cyclic behavior of gold nanowires: a molecular dynamics study, MSN Gunawan and AF Asyidik and TP Pintoro and IH Sahputra, EUROPEAN PHYSICAL JOURNAL B, 98, 70 (2025). (DOI: 10.1140/epjb/s10051-025-00924-3) (abstract)
Untangling the Diffusion Mechanism of Water in a Heterogeneous Nanochannel, J Wang and HT Hei and HF Ye and YG Zheng and HW Zhang, LANGMUIR, 41, 11012-11025 (2025). (DOI: 10.1021/acs.langmuir.5c00595) (abstract)
Investigation of the induction period of C3S hydration: A molecular dynamics simulation approach, JL Geng and YF Tang and Y Sang and F Zou and K Guan and JX Wei and QJ Yu, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 108 (2025). (DOI: 10.1111/jace.20592) (abstract)
Molecular Dynamics Simulation of Self-Assembly and Tensile Deformation of Silk-Mimetic Polymers, J Kim and YM Zhang and S Burgula and RH Zha and YF Shi, BIOMACROMOLECULES, 26, 2852-2867 (2025). (DOI: 10.1021/acs.biomac.4c01623) (abstract)
Nonequilibrium friction and free energy estimates for kinetic coarse- graining-Driven particles in responsive media, S Milster and J Dzubiella and G Stock and S Wolf, JOURNAL OF CHEMICAL PHYSICS, 162, 154113 (2025). (DOI: 10.1063/5.0261459) (abstract)
Impact of carbon dioxide loading on the thermal conductivity of metal organic frameworks, S Thakur and A Giri, JOURNAL OF CHEMICAL PHYSICS, 162, 154501 (2025). (DOI: 10.1063/5.0252904) (abstract)
Hollow silver nanoparticle formation under ultrafast laser irradiation via single- and multiple-shots, F Sánchez-Pérez and A Prada and FJ Valencia and J Kohanoff and O Peña-Rodríguez and A Rivera, JOURNAL OF CHEMICAL PHYSICS, 162, 154701 (2025). (DOI: 10.1063/5.0252729) (abstract)
Solute-drag forces from short-time equilibrium fluctuations of crystalline interfaces, CJ Wang and M Upmanyu, JOURNAL OF APPLIED PHYSICS, 137, 155305 (2025). (DOI: 10.1063/5.0244892) (abstract)
Temperature dependence of emerging properties of ferroelastic domain walls in CaTiO3, GM Lu and EKH Salje, JOURNAL OF APPLIED PHYSICS, 137, 154102 (2025). (DOI: 10.1063/5.0258013) (abstract)
Electrochemically oxidized carbon fiber surfaces: mechanism-driven models for enhanced surface engineering, PC Shi and YD Zhu and C Yan and D Liu and HB Xu, MATERIALS TODAY CHEMISTRY, 46, 102708 (2025). (DOI: 10.1016/j.mtchem.2025.102708) (abstract)
The influence mechanism of flash Joule heating on the pore structure and the diffusion of Ag in printed circuit boards, MY Sun and DK Hong and T Xu and MF Zhang and Y Zhang and CB Wang, ENERGY, 326, 136250 (2025). (DOI: 10.1016/j.energy.2025.136250) (abstract)
New models of clean and hydrogenated amorphous silicon surfaces, K Nepal and A Gautam and C Ugwumadu and DA Drabold, JOURNAL OF NON- CRYSTALLINE SOLIDS, 660, 123517 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123517) (abstract)
Studies of TiB and Ti-TiB composites at multiple scales, YB Chen and A Ghaffarigharehbagh and SP Xiao, JOURNAL OF ALLOYS AND COMPOUNDS, 1026, 180441 (2025). (DOI: 10.1016/j.jallcom.2025.180441) (abstract)
Molecular dynamics simulation of the growth of Fe films on Al substrate, ZL Luo and HA Yang and S Wang and YZ Tang and Y He and BY Cao, SURFACES AND INTERFACES, 65, 106526 (2025). (DOI: 10.1016/j.surfin.2025.106526) (abstract)
Prediction of o-N16: A layered polymeric nitrogen phase, XY Li and QP Yang and D Jin and SC Ding and A Bergara and YS Yao and L Zhu and JJ Zhao and GC Yang, PHYSICAL REVIEW B, 111, 134111 (2025). (DOI: 10.1103/PhysRevB.111.134111) (abstract)
Exploring the interaction mechanisms between oxygen plasma and silicon carbide for non-defect oxidation, JT Li and PF Shi and YQ Huang and XD Zhong and ZH He and HJ Xu and C Xiao and JX Xu and Y Wang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 194, 109586 (2025). (DOI: 10.1016/j.mssp.2025.109586) (abstract)
Probing Fracture Mechanics of Graphene through Heterocrack Propagation in a Moire Superlattice, Y Hou and JZ Zhou and ZZ He and S Zhang and QY Li and HJ Gao and Y Lu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 200, 106151 (2025). (DOI: 10.1016/j.jmps.2025.106151) (abstract)
The nucleation and migration of 10(1)over-bar1 twins in hcp materials, J Ombogo and E Vitral and A Zahiri and L Cao, JOURNAL OF MATERIALS SCIENCE, 60, 6715-6734 (2025). (DOI: 10.1007/s10853-025-10844-3) (abstract)
Clustered Carbon Nanotubes Damage Endoplasmic Reticulum, A Yadav and Z Fang and YX Wang and KQ Qiu and A Tan and ZH Tang and X Zhang and BH Ji and DC Li and JJ Diao, ACS APPLIED MATERIALS & INTERFACES, 17, 25128-25138 (2025). (DOI: 10.1021/acsami.5c03796) (abstract)
Computational simulation of atomic strain in body-centered cubic multi- principal element alloys, QQ Song and BZ Zhang and J Ding, ACTA PHYSICA SINICA, 74, 086102 (2025). (DOI: 10.7498/aps.74.20250128) (abstract)
Molecular Dynamics Simulation of the Dynamic Mechanical Behavior of FeNiCrMn High-Entropy Alloy, HR Liu and NN Yang and S Xiao and H Zhang and S Zhao and K Ma and N Mi, NANOMATERIALS, 15, 624 (2025). (DOI: 10.3390/nano15080624) (abstract)
Molecular dynamics study on major factors determining delamination mechanisms in diamond-like carbon films, N Kametani and M Nakamura and K Yashiro and T Takaki, DIAMOND AND RELATED MATERIALS, 155, 112350 (2025). (DOI: 10.1016/j.diamond.2025.112350) (abstract)
Effects of strain rate, temperature, and defects on mechanical properties of xgraphene: Molecular dynamics study, Q Peng and A Li and G Chen and ZY Huang and X Chen and XT Cai and ZW Hu and XJ Chen, COMPUTATIONAL MATERIALS SCIENCE, 254, 113911 (2025). (DOI: 10.1016/j.commatsci.2025.113911) (abstract)
Adsorption and reaction mechanism of UDMH and O2 on Cu2O (111) surface: A combined first-principles and reactive molecular dynamics study, HY Wang and Y Jia and XM Lv and WT Zhou, CHEMICAL PHYSICS, 596, 112750 (2025). (DOI: 10.1016/j.chemphys.2025.112750) (abstract)
Nanoscale assembly: C720 to 3D fullerene networks via interfacial cross-linking and property impacts, PF Wu and A Malti and WY Feng and CQ Lin and GJ Sun and ZD Lin and MB Liu, MATERIALS TODAY NANO, 30, 100626 (2025). (DOI: 10.1016/j.mtnano.2025.100626) (abstract)
Investigate irradiation hardening behavior in BCC refractory high- entropy alloys using phase-field modeling informed by atomistic simulations of displacement cascades, J Li and YX Zhu and L Zhao and S Liang and MS Huang and ZH Li, INTERNATIONAL JOURNAL OF PLASTICITY, 189, 104340 (2025). (DOI: 10.1016/j.ijplas.2025.104340) (abstract)
Molecular Dynamics Simulation of the Atomic Mechanisms of Deformation and Phase Transformation in Titanium Alloys, DS Xu and ZC Meng and H Guo and QL Bao and ML Wang and H Wang and XX Li and JH Zhang and ZB Zhao and QJ Wang and AK Sachdev and R Yang, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 56, 1971-1982 (2025). (DOI: 10.1007/s11661-025-07757-w) (abstract)
Revealing Irradiation-Induced Dynamic Structural Failure in LiCoO2 Cathodes via Electron-Temperature-Dependent Deep Potential Molecular Dynamics, PF Liu and YY Liu and XY Zhang and W He and H Zhang and QS Xie and JL Ren and ZZ Zhu and DL Peng, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 4155-4161 (2025). (DOI: 10.1021/acs.jpclett.5c00486) (abstract)
Thermal Management Performances of Low Environmental-Impact Metallocene-Catalyzed Poly-α-Olefin (mPAO) Liquid for High-Power-Density Applications, YC Li and D Baran and DC Du and DC Wei and XJ Lu and HY Li and WL Ong, ADVANCED SUSTAINABLE SYSTEMS, 9 (2025). (DOI: 10.1002/adsu.202500015) (abstract)
Temperature Dependent Optical Acidity-Basicity Scale of LiCl-KCl-CsCl- LaCl3 Molten Salt and Its Correlations with Salt Structure and Properties, CZ Zhu and T Jiang and SL Jiang and XY Zhang and M Cheng and WT Zhou and WQ Shi and YF Wang, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 13, 6297-6306 (2025). (DOI: 10.1021/acssuschemeng.5c00950) (abstract)
Colossal Barocaloric Effects at Triple-Phase Points, ZP Zhang and FB Li and TJ Xiong and Z Zhang and B Li and P Tong and XL Wang and H Wang and Q Zheng and J Du, ENERGY & ENVIRONMENTAL MATERIALS, 8 (2025). (DOI: 10.1002/eem2.70021) (abstract)
Densities, Viscosities, and Self-Diffusion Coefficients of Aqueous Mixtures of NaBH4, NaB(OH)4, and NaOH Using the BH4-Delft Force Field (DFF/BH4-), JRT Postma and P Habibi and P Dey and TJH Vlugt and OA Moultos and JT Padding, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 70, 1830-1842 (2025). (DOI: 10.1021/acs.jced.4c00629) (abstract)
Angle-dependent peeling behavior of compliant nanofilms on planar substrates, XB Yuan, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 316, 113380 (2025). (DOI: 10.1016/j.ijsolstr.2025.113380) (abstract)
Unraveling the semi-interpenetration with conducting polymer of electroresponsive click-hydrogels made of hyaluronic acid via molecular dynamics simulations, D Zanuy and V Castrejón-Comas and J Sánchez-Morán and A Fontana-Escartín and M Arnau and MM Pérez-Madrigal and C Alemán, POLYMER, 327, 128395 (2025). (DOI: 10.1016/j.polymer.2025.128395) (abstract)
Atomic-scale investigation of the mechanical characteristics and deformation behaviors of graphene-reinforced amorphous alloy, DQ Doan and AT Luu and QH Tran and HN Nguyen and TBT Tran and XT Tran, PHYSICA B-CONDENSED MATTER, 710, 417264 (2025). (DOI: 10.1016/j.physb.2025.417264) (abstract)
Initial hydration characteristics of dry montmorillonite and insights for water transport mechanisms in nanochannels, BN Li and CK Li and YL Gui and HF Zhan and YT Gu and M Yu and RK Rowe, COMPUTERS AND GEOTECHNICS, 184, 107288 (2025). (DOI: 10.1016/j.compgeo.2025.107288) (abstract)
Effect of a metal substrate on the degradation mechanisms of multiply- alkylated cyclopentane space lubricants, D Miliate and AJ Clough and PP Frantz and SV Didziulis and A Martini, APPLIED SURFACE SCIENCE, 701, 163219 (2025). (DOI: 10.1016/j.apsusc.2025.163219) (abstract)
Irradiation-induced amorphization accelerated by elemental migration near the surface of fluorapatite, SM Jiang and R Yin and XT Hu and JM Zhu and SH Liu and MZ Ma and SG Dong and J Zhang, APPLIED SURFACE SCIENCE, 701, 163287 (2025). (DOI: 10.1016/j.apsusc.2025.163287) (abstract)
Multifunctional 3D-Printable Photocurable Elastomer with Self-Healing Capability Derived from Waste Cooking Oil, PY Wang and JH Sun and MY Liu and CY Tang and Y Yang and GZ Ding and Q Liu and SP Chen, MOLECULES, 30, 1824 (2025). (DOI: 10.3390/molecules30081824) (abstract)
Itaconic acid: From monomer properties to radical homo-polymerization in water, A Giunta and P Bouyssoux and F Becquart and JC Majesté and F Dutertre, POLYMER, 327, 128365 (2025). (DOI: 10.1016/j.polymer.2025.128365) (abstract)
Atomic-Scale Study on the Composition Optimization and Deformation Mechanism of FeNiAl Alloys, C Chen and YC Gui and XC Tang and YF Li and CB Wang and J Sheng and ZJ Zhang and XF Lu and JQ Ren, METALS, 15, 460 (2025). (DOI: 10.3390/met15040460) (abstract)
Unveiling the confined dispersion mechanism of nanomaterials by stereocomplex cross-linked networks in polylactic acid, XL Su and QC Pan and YL Zhai and C Jia and JQ Wang and Z Xu and JX Li and J Zhao and HX Xiang and XD Wei and MF Zhu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 235, 293-301 (2025). (DOI: 10.1016/j.jmst.2025.01.067) (abstract)
Disentangle the intrinsic line tension from the nano-corrugations induced by surface lateral roughness, ZL Long and ZF Yuan and H Wang, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 164, 108957 (2025). (DOI: 10.1016/j.icheatmasstransfer.2025.108957) (abstract)
Molecular insights into the interfacial tension of liquid sulfur with formation water/natural Gas: Effects of temperature, pressure, and composition, Z Li and DQ Zeng and T Li and Q Li and R Zhang and L Huang and XG Wang and H Wang, GAS SCIENCE AND ENGINEERING, 139, 205633 (2025). (DOI: 10.1016/j.jgsce.2025.205633) (abstract)
Interfacial Separations by a Polydimethylsiloxane Layer. Molecular Modeling of Coated Stir Bar Extraction of Organics from Aqueous Solutions, A Alzhrani and CJ Jameson and S Murad, LANGMUIR, 41, 10292-10304 (2025). (DOI: 10.1021/acs.langmuir.5c00113) (abstract)
Reconciling Chain Orientation in Polymer-Grafted Nanoparticles between Coarse-Grained Models and Resonant Soft X-ray Scattering, S Mukherjee and NT Liesen and ST Milner and LM Hall and DM Delongchamp, ACS NANO, 19, 15638-15650 (2025). (DOI: 10.1021/acsnano.4c18022) (abstract)
Deterioration of passivation film caused by carbonation in reinforced concrete: An electrochemical and nanoscale perspectives, WZ Sun and CB Liu and F Hong and P Wang and Y Zhang and XP Wang and DS Hou and MH Wang, JOURNAL OF BUILDING ENGINEERING, 106, 112524 (2025). (DOI: 10.1016/j.jobe.2025.112524) (abstract)
Computational framework for thermal conductivity and volumetric swelling of irradiated silicon carbide, DX Guo and HF Gong and MZ Chen and YH Chen and SH Wang and JH Zhai and XS Zhang and Y Yan and ZW Lu and JW Wang and JX Xue and YH Liao and GL Zhang, NUCLEAR ENGINEERING AND DESIGN, 438, 114073 (2025). (DOI: 10.1016/j.nucengdes.2025.114073) (abstract)
Study on the combustion performance and micro-reaction mechanism of aluminum nanoparticles modified by fluorinated graphene with different contents, FQ Xiong and BZ Zhu and C Jiang and CQ Su and J Liu and JY Chen and MG Xu and YL Sun, THERMOCHIMICA ACTA, 749, 180002 (2025). (DOI: 10.1016/j.tca.2025.180002) (abstract)
Dynamic phenomena controlling asphaltene aggregation and stabilization as observed by molecular simulations, F Perez and JX Wang and JE Patterson and R Kini and AS Kurup and A Striolo, FUEL, 397, 135302 (2025). (DOI: 10.1016/j.fuel.2025.135302) (abstract)
Atomistic Simulation and Micro-Pillar Compression Studies on the Influence of Glass-Glass Interfaces on Plastic Deformation in Co-P Metallic Nano-Glasses, YW Wang and JS Chen and M Li and GP Zheng, MATERIALS, 18, 1853 (2025). (DOI: 10.3390/ma18081853) (abstract)
Two-dimensional local correlations of octahedral tilts dictate thermal transport in three-dimensional metal halide perovskites, S Thakur and A Giri, PHYSICAL REVIEW B, 111, 134303 (2025). (DOI: 10.1103/PhysRevB.111.134303) (abstract)
Achieving a higher lithium density in anodes surpassing that of pure metallic lithium for high-energy-density batteries, XC Wang and B Zhang and ZH Chen and SY Liu and WY Wang and SB Tu and RM Zhan and L Wang and YM Sun, ENERGY & ENVIRONMENTAL SCIENCE, 18, 5365-5377 (2025). (DOI: 10.1039/d4ee05289g) (abstract)
Scaling in kinetics of supercooled liquids, B Zhang and DM Zhang and DY Sun and XG Gong, PHYSICAL REVIEW E, 111, 045417 (2025). (DOI: 10.1103/PhysRevE.111.045417) (abstract)
To promote network connectivity in colloidal rod suspensions, end with a tip, G Melaugh and SGV Charlton and B McCallion and D Marenduzzo and CE MacPhee, PHYSICAL REVIEW E, 111, 045419 (2025). (DOI: 10.1103/PhysRevE.111.045419) (abstract)
Influence of point defect concentration on the generalized stacking- fault energy in uranium dioxide, J Amodeo and E Bourasseau, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 108 (2025). (DOI: 10.1111/jace.20572) (abstract)
Atomistic simulations of out-of-equilibrium quantum nuclear dynamics, F Libbi and A Johansson and L Monacelli and B Kozinsky, NPJ COMPUTATIONAL MATERIALS, 11, 102 (2025). (DOI: 10.1038/s41524-025-01588-4) (abstract)
Synergistic effects of confinement size and interface on anomalous ultrafast transport in nanofluidics, WW Pu and ZR Sun, COMMUNICATIONS PHYSICS, 8, 167 (2025). (DOI: 10.1038/s42005-025-02085-2) (abstract)
The influence of Mn content, temperature, and strain rate on the mechanical behavior of FeNiCrCoMn high-entropy alloys under tensile and compressive loads: A molecular dynamics simulation study, ZY Gong and LX Yang and Y Cao and JF Liu and SG Zhou, MATERIALS TODAY COMMUNICATIONS, 46, 112532 (2025). (DOI: 10.1016/j.mtcomm.2025.112532) (abstract)
Interfacial effects on thermal conductive properties in PEEK composites, SQ Liu and YN Zhang and X Yan and WX Zhang and XL Ding, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 246, 127037 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127037) (abstract)
Divergent evolution of slip banding in CrCoNi alloys, BJ Xie and HM Chen and PF Wang and C Zhang and B Xing and MJ Xu and X Wang and L Valdevit and J Rimoli and XQ Pan and PH Cao, NATURE COMMUNICATIONS, 16, 3631 (2025). (DOI: 10.1038/s41467-025-58480-4) (abstract)
Grain boundary segregation spectra from a generalized machine-learning potential, N Tuchinda and CA Schuh, SCRIPTA MATERIALIA, 264, 116682 (2025). (DOI: 10.1016/j.scriptamat.2025.116682) (abstract)
Shock load transfer and plasticity deformation mechanism in carbon nanotube/CoCrFeNi composites, SW Song and HT Li and ZY Chen and HG Xiang and XH Peng, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 235, 209-221 (2025). (DOI: 10.1016/j.jmst.2025.01.066) (abstract)
Hydrophobic-unit-regulated hydrogel electrolytes with high water content and low salt concentration for high-voltage aqueous batteries, C Li and TR Wang and HCJ Lai and SW Park and WYK Chan and Q Li and YW Zhao and J Fan and ZX Pei and CY Zhi, JOULE, 9, 101827 (2025). (DOI: 10.1016/j.joule.2025.101827) (abstract)
Assessment of H2 diffusivity in water and brine for underground storage: A molecular dynamics approach, H Kerkache and H Hoang and TKN Nguyen and A Geoffroy-Neveux and C Nieto-Draghi and P Cézac and S Chabab and G Galliéro, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 128, 279-290 (2025). (DOI: 10.1016/j.ijhydene.2025.04.157) (abstract)
A high accuracy machine-learning potential model for Mo-Re binary alloy, ZP Sun and YN Wang and WJ Li and X Qiu and B Xu and XY Wang, COMPUTATIONAL MATERIALS SCIENCE, 254, 113870 (2025). (DOI: 10.1016/j.commatsci.2025.113870) (abstract)
A phase-field model for simulating detwinning in nanotwinned materials, YX Shen and IJ Beyerlein, COMPUTATIONAL MATERIALS SCIENCE, 254, 113868 (2025). (DOI: 10.1016/j.commatsci.2025.113868) (abstract)
Towards understanding the interaction mechanism of Sintering, hydration and carbonation of calcium oxide during CO2 capture, YC Feng and JW Jia and NN Wang and SX Ma, CHEMICAL ENGINEERING JOURNAL, 512, 162598 (2025). (DOI: 10.1016/j.cej.2025.162598) (abstract)
Insight into the effect of electrolyte ions docked in subnanopores of metal-free carbon cathode on the ORR activity, M Florent and R Dupuis and K Ioannidou and RJM Pellenq and TJ Bandosz, CARBON, 239, 120324 (2025). (DOI: 10.1016/j.carbon.2025.120324) (abstract)
Systematic 3D quantification of structure, nanotexture, and texture of simulated pyrolytic carbons, R David and JM Leyssale and YF Zhang, CARBON, 239, 120312 (2025). (DOI: 10.1016/j.carbon.2025.120312) (abstract)
Size- and stability-dependent fracture scaling in nanoscale metallic glass, LC Sun and S Zhang and R Su and YJ Wang and PF Guan, ACTA MATERIALIA, 292, 121046 (2025). (DOI: 10.1016/j.actamat.2025.121046) (abstract)
Thermal decomposition mechanism of TKX-50 explored by neural network based molecular dynamics simulation, XH Wang and JQ Yang and GZ Hao and YB Hu and XJ Feng and W Jiang, FUEL, 397, 135420 (2025). (DOI: 10.1016/j.fuel.2025.135420) (abstract)
Covalent organic frameworks-confined ionic liquids membranes lead to high-efficient CO2/N2 separation, YM Liu and YD Guo and ZL Wang and YH Kong and YW Liu and XC Zhang, SEPARATION AND PURIFICATION TECHNOLOGY, 368, 132933 (2025). (DOI: 10.1016/j.seppur.2025.132933) (abstract)
Atomic Layer Restructuring of Gold Surfaces by N-Heterocyclic Carbenes over Large Surface Areas, E Goodwin and M Davies and M Bakiro and E Desroche and F Tumino and M Aloisio and CM Crudden and PJ Ragogna and M Karttunen and ST Barry, ACS NANO, 19, 15617-15626 (2025). (DOI: 10.1021/acsnano.4c17517) (abstract)
Structure transformations and ionic conductivity in germanides of sodium and potassium, AP Maltsev and AV Iosimovska and IV Chepkasov and AR Oganov, JOURNAL OF MATERIALS CHEMISTRY A, 13, 14612-14619 (2025). (DOI: 10.1039/d5ta01128k) (abstract)
Suppression of Stacking Faults for Stable Formamidinium-Rich Perovskite Absorbers, M Othman and L Agosta and Q Jeangros and A Jaffres and S Jenatsch and V Carnevali and N Lempesis and V Slama and JA Steele and R Zhang and E Solano and G Portale and V Boureau and A Paracchino and A Bornet and HG Lai and F Fu and AK Sachan and W Tress and K Artuk and MD Mensi and MR Golobostanfard and AG Kuba and S Zeiske and A Armin and N Blondiaux and L Champault and U Roethlisberger and B Ruhstaller and C Ballif and A Hessler-Wyser and CM Wolff, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202502142) (abstract)
Nanoscale surfactant transport: bridging molecular and continuum models, MR Rahman and JP Ewen and L Shen and DM Heyes and D Dini and E Smith, JOURNAL OF FLUID MECHANICS, 1009, A18 (2025). (DOI: 10.1017/jfm.2025.227) (abstract)
Edge polarization topology integrated with sliding ferroelectricity in Moiré system, WC Fan and Z Guan and LQ Wei and HW Xu and WY Tong and M Tian and N Wan and CS Yao and JD Zheng and BB Chen and PH Xiang and N Zhong and CG Duan, NATURE COMMUNICATIONS, 16, 3557 (2025). (DOI: 10.1038/s41467-025-58877-1) (abstract)
Predicting gene expression changes from chromatin structure modification, S Senapati and IU Irshad and AK Sharma and H Kumar, NPJ SYSTEMS BIOLOGY AND APPLICATIONS, 11, 34 (2025). (DOI: 10.1038/s41540-025-00510-4) (abstract)
Numerical Modeling of Healthcare Materials, H Bulou, JOM, 77, 4301-4311 (2025). (DOI: 10.1007/s11837-025-07318-x) (abstract)
Dispersion hardening using amorphous nanoparticles deployed via additive manufacturing, G Wang and Y Zhang and J Liu and W Chen and K Wang and B Cui and BK Zou and QB Ouyang and YM Zhang and ZY Hu and L Wang and WT Yan and SB Jin and J Ding and YM Wang and T Zhu and Z Li and D Zhang and E Ma, NATURE COMMUNICATIONS, 16, 3589 (2025). (DOI: 10.1038/s41467-025-58893-1) (abstract)
Stress level sensitivity of sand-rubber mixtures with particle size disparity effect, DY Liu and H Chen and YB Li and FB Liu, CONSTRUCTION AND BUILDING MATERIALS, 476, 141321 (2025). (DOI: 10.1016/j.conbuildmat.2025.141321) (abstract)
Binary microdroplets as liquid hydrogen carriers for enhanced hydrogen production, P Dogra and B Sanogo and YX Zhang and K Kassim and E Rivard and D Lohse and RP Bharti and XH Zhang, CHEMICAL ENGINEERING JOURNAL, 512, 162030 (2025). (DOI: 10.1016/j.cej.2025.162030) (abstract)
Development of a ReaxFF reactive force-field modeling for magnesium nanoparticles and water system, Y Zhang and Z Mei and FC Hou and XH Wu and YH Hou and M Li and J Sun and L Song, APPLIED SURFACE SCIENCE, 700, 163207 (2025). (DOI: 10.1016/j.apsusc.2025.163207) (abstract)
Unsupervised learning of structural relaxation in supercooled liquids from short-term fluctuations, YR Qiu and I Jang and XH Huang and A Yethiraj, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2427246122 (2025). (DOI: 10.1073/pnas.2427246122) (abstract)
The origin of unique nanoindentation response of nanocrystalline CoCrFeMnNi high entropy alloy under deformation: role of dislocation evolution, BR Zhang and AX Li and KW Kang and JS Zhang and MK Xu and D Huang and SK Liu and YT Jiang and G Li, PHYSICA B-CONDENSED MATTER, 710, 417238 (2025). (DOI: 10.1016/j.physb.2025.417238) (abstract)
Mechanical properties of Dodecanophene nanosheets: Influence of size, temperature, defects, and layer stacking using NEMD simulations, QB Zhang and BW Wei, MICRO AND NANOSTRUCTURES, 204, 208160 (2025). (DOI: 10.1016/j.micrna.2025.208160) (abstract)
Atomic insights into nano-cutting behavior of single-crystal CuZn alloy, ZL Yu and B Wang and ZQ Liu and CH Ji and JF Zhao and PY Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 294, 110229 (2025). (DOI: 10.1016/j.ijmecsci.2025.110229) (abstract)
Action mechanism of different active rejuvenators on the colloid structure of regenerated Styrene-butadiene-Styrene block copolymer modified bitumen: A perspective from Styrene-butadiene-Styrene block copolymer-bitumen interface, S Xu and SX Cai and X Nui and ZL Cao and L Fang and DR Zhang and HY Ma and CL Zhang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 718, 136912 (2025). (DOI: 10.1016/j.colsurfa.2025.136912) (abstract)
Coarse-grained molecular dynamics modelling of lithium-ion battery electrode drying: A sensitivity analysis, XX Yao and H Hafiz and L Chen and W Cai and ZR Mao and SY Hu, JOURNAL OF MANUFACTURING PROCESSES, 144, 54-59 (2025). (DOI: 10.1016/j.jmapro.2025.03.117) (abstract)
Mechanics of out-of-plane screw dislocation in a 2D material, MK Choi and HT Johnson, EXTREME MECHANICS LETTERS, 77, 102320 (2025). (DOI: 10.1016/j.eml.2025.102320) (abstract)
Effect of Nb element on onset of deformation-induced martensitic transformation in iron: Insight from molecular dynamics simulations, H Sun and JF Jin and WY Liang and SJ Li and C Chen and MT Wang and GW Qin, COMPUTATIONAL MATERIALS SCIENCE, 253, 113892 (2025). (DOI: 10.1016/j.commatsci.2025.113892) (abstract)
Effects of electronic excitation on cascade dynamics in tungsten, SD Sheng and SW Wei and CL Zhang and C Zhang and G Pu and BS Li, FRONTIERS IN PHYSICS, 13, 1592186 (2025). (DOI: 10.3389/fphy.2025.1592186) (abstract)
Micromechanical Origin of Rate Independence of the Stress in Sheared Granular Materials, R Gautam and PR Nott, PHYSICAL REVIEW LETTERS, 134, 158201 (2025). (DOI: 10.1103/PhysRevLett.134.158201) (abstract)
Multi-UAV collaborative trajectory planning for non-cooperative target tracking in complex environment, GD Chen and S Yuan and ZX Zhang and X Liang, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART G-JOURNAL OF AEROSPACE ENGINEERING, 239, 1423-1439 (2025). (DOI: 10.1177/09544100251335357) (abstract)
Accelerating the global search of adsorbate molecule positions using machine-learning interatomic potentials with active learning, O Klimanova and N Rybin and A Shapeev, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 9201-9210 (2025). (DOI: 10.1039/d5cp00532a) (abstract)
Enhanced Greylag Goose optimizer for solving constrained engineering design problems, D Gürses and P Mehta and SM Sait and AR Yildiz, MATERIALS TESTING, 67, 900-909 (2025). (DOI: 10.1515/mt-2024-0516) (abstract)
Polymer-Wall Interactions Slow Infiltration Dynamics in Bicontinuous, Nanoporous Structures, WW Kong and A Neuman and L Moore and DY Lee and RA Riggleman and RJ Composto, MACROMOLECULES, 58, 5058-5070 (2025). (DOI: 10.1021/acs.macromol.4c02326) (abstract)
Molecular Insights into Fluoride Ion Uptake and Selectivity in the CLCF Fluoride/Proton Antiporter, AY Nakamura and T Mabuchi, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 4005-4011 (2025). (DOI: 10.1021/acs.jpcb.4c08174) (abstract)
Effect of Covalent Functionalization on Thermal Transport across Paraffin/Graphene Nanocomposite Interfaces, XH Wu and XF Lang and ZJ Chang and MY Liu and WF Hu and Y Liu and C Lv, ACS OMEGA, 10, 16517-16526 (2025). (DOI: 10.1021/acsomega.4c11293) (abstract)
Control of core-shell nanoparticles properties through plasma synthesis: a computational study, YF Gui and E Lanham and MJ Kushner, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 58, 155204 (2025). (DOI: 10.1088/1361-6463/adb9f6) (abstract)
Twist-angle modulation on bandgaps in twisted bilayer γ-graphyne and graphdiyne, LT Feng and WY Xu and HY Luo and GD Yu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 58, 155304 (2025). (DOI: 10.1088/1361-6463/adb9fa) (abstract)
Understanding hydrogen and heat diffusion across c-Si/a-Si:H heterojunctions for improved thermal management in solar cells fabrication, R Dettori and C Melis and L Colombo, NANOTECHNOLOGY, 36, 155703 (2025). (DOI: 10.1088/1361-6528/adb8f3) (abstract)
Neural network potential model molecular dynamics study on the effect of temperature and pressure on the lattice thermal conductivity of Mg3Sb2, JJ Cheng and CJ Duan and YZ Du and JZ Duan and ML Qi and YW Chen and L Yang and WS Duan and S Zhang and P Lin, JOURNAL OF MATERIALS SCIENCE, 60, 6551-6564 (2025). (DOI: 10.1007/s10853-025-10755-3) (abstract)
Recent Versions and Applications of Tunicate Swarm Algorithm, H Jumakhan and S Abouelnour and A Al Redhaei and SN Makhadmeh and MA Al- Betar, ARCHIVES OF COMPUTATIONAL METHODS IN ENGINEERING, 32, 4857-4886 (2025). (DOI: 10.1007/s11831-025-10287-8) (abstract)
Identifying Novel Lithium Superionic Conductors Using a High-Throughput Screening Model Based on Structural Parameters, B Xiao and XH Zhang and LL Xu and XY Wu and J Li and ZF Chen, ADVANCED FUNCTIONAL MATERIALS, 35, 2507834 (2025). (DOI: 10.1002/adfm.202507834) (abstract)
Strain-Induced Polar Interfaces in Ferroelectric Polymer Nanocomposites, CY Li and HC Qin and Y Zhou and TN Yang and X Chen and L Li and Z Yuan and K Wang and B Zhang and WC Lu and LQ Chen and Y Liu and J Bernholc and Q Wang, ADVANCED FUNCTIONAL MATERIALS, 35, 2421825 (2025). (DOI: 10.1002/adfm.202421825) (abstract)
Controlled and orthogonal partitioning of large particles into biomolecular condensates, FM Kelley and A Ani and EG Pinlac and B Linders and B Favetta and M Barai and YC Ma and A Singh and GL Dignon and YW Gu and BS Schuster, NATURE COMMUNICATIONS, 16, 3521 (2025). (DOI: 10.1038/s41467-025-58900-5) (abstract)
Revealing the in-plane thermal transport disparities between single- walled circular and collapsed carbon nanotubes, HS Qin and MD Yu and XR Jing and WW Jiang, JOURNAL OF APPLIED PHYSICS, 137, 144304 (2025). (DOI: 10.1063/5.0260103) (abstract)
Phase formation prediction in magnetron sputtered Cu(Ti)Zn thin films: Numerical vs experimental approaches, D Boivin and A Jagodar and P Brault and T Vaubois and E Menou and B Aspe and A Caillard and P Andreazza and M Cavarroc-Weimer and AL Thomann, JOURNAL OF APPLIED PHYSICS, 137, 145301 (2025). (DOI: 10.1063/5.0253997) (abstract)
Coarse-grained simulation of water: A comparative study and overview, SK Singh and A Noroozi and A Soldera, JOURNAL OF CHEMICAL PHYSICS, 162, 144501 (2025). (DOI: 10.1063/5.0249333) (abstract)
Breakdown of the Stokes-Einstein relation in Stillinger-Weber silicon, H Rautela and S Sengupta and VV Vasisht, JOURNAL OF CHEMICAL PHYSICS, 162, 144502 (2025). (DOI: 10.1063/5.0256328) (abstract)
Fast and flexible long-range models for atomistic machine learning, P Loche and KK Huguenin-Dumittan and M Honarmand and QJ Xu and E Rumiantsev and WB How and MF Langer and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 162, 142501 (2025). (DOI: 10.1063/5.0251713) (abstract)
Machine-learnt potential highlights melting and freezing of aluminum nanoparticles, D Alimonti and F Baletto, JOURNAL OF CHEMICAL PHYSICS, 162, 144302 (2025). (DOI: 10.1063/5.0253649) (abstract)
Simulating inverse patchy colloid models, D Notarmuzi and S Ferrari and E Locatelli and E Bianchi, JOURNAL OF CHEMICAL PHYSICS, 162, 144902 (2025). (DOI: 10.1063/5.0259637) (abstract)
Alkanol-laden water droplet coalescence: A molecular dynamics study, S Perween and S Khan, CHEMICAL ENGINEERING RESEARCH & DESIGN, 217, 361-375 (2025). (DOI: 10.1016/j.cherd.2025.03.028) (abstract)
Discrete element analyses of stiffness distribution of gap-graded soils with particle property disparity, DY Liu and MT Wang and C Wang, JOURNAL OF ROCK MECHANICS AND GEOTECHNICAL ENGINEERING, 17, 2603-2618 (2025). (DOI: 10.1016/j.jrmge.2024.05.037) (abstract)
Impacts of helium and hydrogen on the defect evolution in tungsten under high-energy cascades: A molecular dynamics study, MX Jiang and LX Liu and RY Qiu and L Guo and YC Chen and GD Liu and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 611, 155814 (2025). (DOI: 10.1016/j.jnucmat.2025.155814) (abstract)
Effect of Al2O3/Na2O ratio on structure, elastic modulus and thermal expansion of Na2O-MgO-Al2O3-SiO2 glasses studied by molecular dynamics simulations and experiments, Y Guo and WK Gao and ZY Kang and W Xue and YS Hou and C Jing and XY Li and Z Shuo and YL Yue and JF Kang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 659, 123524 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123524) (abstract)
Ignition dynamics in glycolaldehyde flame catalyzed by Na and Mg ions: a theoretical multiscale approach, Y Kim and J Choi, ENERGY, 324, 136112 (2025). (DOI: 10.1016/j.energy.2025.136112) (abstract)
Reinforcement of topological gels through physical crosslinking: A coarse-grained molecular dynamics study, Y Tang and ZC Yu and DM Li and J Chen and JH Liu, COMPUTATIONAL MATERIALS SCIENCE, 253, 113894 (2025). (DOI: 10.1016/j.commatsci.2025.113894) (abstract)
Accurate and efficient parameterization of an atomic cluster expansion (ACE) potential for ammonia under extreme conditions, JT Willman and R Perriot and C Ticknor, JOURNAL OF CHEMICAL PHYSICS, 162, 144316 (2025). (DOI: 10.1063/5.0252373) (abstract)
Three-dimensional granular deposits characterized by persistent homology, S Ardanza-Trevijano and R Arévalo and S Estradé and D Maza and I Zuriguel, PHYSICAL REVIEW E, 111, 045413 (2025). (DOI: 10.1103/PhysRevE.111.045413) (abstract)
Calculation of crystal defects induced in CaWO4 cryogenic detector by 100 eV displacement cascades using a data driven force field, G Soum- Sidikov and JP Crocombette and MC Marinica and C Doutre and D Lhuillier and L Thulliez, PHYSICAL REVIEW D, 111, 085021 (2025). (DOI: 10.1103/PhysRevD.111.085021) (abstract)
Uniaxiality-Induced Reduced-Pressure Synthesis of Ultrahard Paracrystalline Diamond, Y Pan and XH Yuan and Y Cheng and BY Xu and SC Liu and ZT Wang and SD Wang and K Hu and SC Zhu and QJ Li and MS Wang and ZD Liu and H Tang and BB Liu, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202500037) (abstract)
Research on the prediction method for paint film quality in auto-mated robotic spraying based on the improved DEWOA-ANFIS model, XJ Zhang and L Ling and XB Hu and K Zhou and YC Fu and DM Yang and H Li and WS Zheng, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 239, 5601-5621 (2025). (DOI: 10.1177/09544062251332840) (abstract)
Design and Fabrication of Highly Elastic and Largely Deformable Nanolaminate Amorphous-Crystalline Metallic Electrodes, W Seo and D Ahn and H Ghaffarian and TH Lee and ES Park and K Park and D Jang and Y Kim, ADVANCED ENGINEERING MATERIALS, 27 (2025). (DOI: 10.1002/adem.202500855) (abstract)
Molecular dynamics simulation and analysis of pre-crystallization layer between liquid and solid states, PV Chirkov and VV Dremov and RM Kichigin and AV Karavaev and FA Sapozhnikov and EB Cherepetskaya and VS Dub and IA Ivanov and SV Salikhov, SCIENTIFIC REPORTS, 15, 12705 (2025). (DOI: 10.1038/s41598-025-97121-0) (abstract)
Grain boundary-mediated graphitization of nanocrystalline diamond under nanosecond laser irradiation, HX Yuan and CY Zhang and CW Song and ZB He and G Li and LY Li and JJ Zhang, DIAMOND AND RELATED MATERIALS, 155, 112327 (2025). (DOI: 10.1016/j.diamond.2025.112327) (abstract)
Influence of functional groups on the thermophysical properties of CNT- CO2 nanofluids: A molecular dynamics study, WL Xu and WS Tian and J Xia and GZ Qin and X Zheng and B Liu, DIAMOND AND RELATED MATERIALS, 155, 112325 (2025). (DOI: 10.1016/j.diamond.2025.112325) (abstract)
Intergranular crack arrest in FCC metals with distinct stacking fault energy, LL Hao and XJ Hou and J Chen and H Niu and DP Chen and AG Pi, ENGINEERING FRACTURE MECHANICS, 321, 111109 (2025). (DOI: 10.1016/j.engfracmech.2025.111109) (abstract)
Molecular dynamics simulation of Ag@MoS2 nanocomposite membrane as a new nanofiltration membrane, H Akbarzadeh and E Mofidnia and M Abbaspour and E Mehrjouei and S Salemi and N Abareshi, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 718, 136862 (2025). (DOI: 10.1016/j.colsurfa.2025.136862) (abstract)
Principles for fabricating moisture barrier films via stacked Janus graphene layers, CF Zhou and HJ Gao and SY Bu and HT Wu and F Liang and FF Li and ZN Hu and YX Zhao and BB Guo and ZL Li and L Yin and XK Hu and Q Xie and Y Su and ZF Liu and L Lin, NATURE COMMUNICATIONS, 16, 3512 (2025). (DOI: 10.1038/s41467-025-58799-y) (abstract)
Graph Neural Networks for Surface Tension Prediction of Polymers: A Comparative Analysis with Descriptor-Based Models, J Tamnanloo and AH Mokarizadeh and F Toiserkani and H Abeysinghe and A Joy and M Tsige, MACROMOLECULES, 58, 3764-3773 (2025). (DOI: 10.1021/acs.macromol.4c03265) (abstract)
Functionalized h-BN nanosheets with bonded interface for enhanced compressive strength of HDPE nanocomposite, K Kumar and A Chaurasia and SP Harsha and A Parashar, JOURNAL OF MATERIALS SCIENCE, 60, 6121-6137 (2025). (DOI: 10.1007/s10853-025-10841-6) (abstract)
Boosting high-temperature heat transfer of ceramic insulation tile with ordered-conformation boron nitride, BX Zhang and ZX Zhang and SL Rui and LF Wang, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 108 (2025). (DOI: 10.1111/jace.20563) (abstract)
Shape-dependent thermal and fluidic properties of Ag-H2O nanofluids in microchannel: A molecular dynamics study, RH Zhang and N Xu and XY Cao and CL Wei and S Qing and Y He, CHEMICAL PHYSICS, 595, 112726 (2025). (DOI: 10.1016/j.chemphys.2025.112726) (abstract)
Designing high ductility TiAl alloys based on dislocation nucleation mechanism, SP Wang and DM Zhu and ZT Lu and XB Feng and WJ Li and PC Zhai and Y Chen and GD Li and ZX Qi and G Chen, ACTA MATERIALIA, 292, 121027 (2025). (DOI: 10.1016/j.actamat.2025.121027) (abstract)
Molecular Dynamics of a Polymer Blend Model on a Solid Substrate, OE Ayo-Ojo and M Tsige and GT Mola and A Rotondo and GL La Torre and G Pellicane, MOLECULES, 30, 1734 (2025). (DOI: 10.3390/molecules30081734) (abstract)
Investigation of the deformation and interfacial structure strengthening mechanism in TixCy/Ni nano-composites, PC Le and TT Do and TH Fang and C Lee, APPLIED SURFACE SCIENCE, 700, 163220 (2025). (DOI: 10.1016/j.apsusc.2025.163220) (abstract)
Tuning of cascade PID controller gains of quadcopter under bounded disturbances using metaheuristic based research algorithm, EH Çopur and E Balta and HH Bilgic, AERONAUTICAL JOURNAL, 129, 1810-1832 (2025). (DOI: 10.1017/aer.2025.12) (abstract)
Simulating the Effects of the Native Oxide Layer During Kinetic Spraying of Tantalum Particles Using a Deep Learning Interatomic Potential, SG Bierschenk and MF Becker and D Kovar, JOURNAL OF THERMAL SPRAY TECHNOLOGY, 34, 1666-1684 (2025). (DOI: 10.1007/s11666-025-01991-9) (abstract)
Molecular dynamics simulation of thermal parameters of Fe3O4-H2O magnetic nanofluids under vertical magnetic field perturbation in microchannel, RH Zhang and N Xu and XY Cao and CL Wei and S Qing and Y He, HEAT AND MASS TRANSFER, 61, 42 (2025). (DOI: 10.1007/s00231-025-03565-5) (abstract)
Surface-Engineered Cenospheres Encapsulating Phase Change Materials for Functional Cementitious Composites, S Rahemipoor and C Kuenzel and TV Eiduks and A Shishkin and M Izadifar and N Ukrainczyk and E Koenders and N Ranjbar, ADVANCED SCIENCE, 12 (2025). (DOI: 10.1002/advs.202417350) (abstract)
Current collector interphase design for high-energy and stable anode- less sodium batteries, JF Ruan and JM Hu and Q Li and SN Luo and JY Yang and Y Liu and Y Song and SY Zheng and DL Sun and F Fang and F Wang, NATURE SUSTAINABILITY, 8 (2025). (DOI: 10.1038/s41893-025-01545-5) (abstract)
Controlling Knot Interactions through Confinement, R Rusková and L Tubiana and R Potestio and D Racko, MACROMOLECULES, 58, 6718-6731 (2025). (DOI: 10.1021/acs.macromol.4c02977) (abstract)
The origin of sound damping in amorphous solids: Defects and beyond, E Flenner and G Szamel, SCIENCE ADVANCES, 11, eadu6097 (2025). (DOI: 10.1126/sciadv.adu6097) (abstract)
Enhanced carbon dioxide diffusion and conversion in cycloaddition reaction of carbon dioxide with terminal epoxides catalyzed by type III porous liquids, ZW Dong and YD Ding and H Wang and M Cheng and X Zhu and Q Liao, JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 13, 116566 (2025). (DOI: 10.1016/j.jece.2025.116566) (abstract)
High-temperature behavior of amorphous alumina coatings: Insights from in-situ nanoindentation and X-ray diffraction studies, A Zaborowska and L Kurpaska and M Zielinsk and Q Xu and E Wyszkowska and J O'Connell and JH Neethling and F Di Fonzo and M Frelek-Kozak and S Papanikolaou and R Diduszko and J Jagielski, CERAMICS INTERNATIONAL, 51, 12918-12931 (2025). (DOI: 10.1016/j.ceramint.2025.01.134) (abstract)
Collision cascades overlapping effect with cavity/Xe bubble in 3C-SiC: Atomistic simulations and experimental investigations, ZQ Cai and Z Shao and C Xu and XW Yuan and H He and YM Li and WJ Li and KF Zhu and QM Zhang, CERAMICS INTERNATIONAL, 51, 12818-12830 (2025). (DOI: 10.1016/j.ceramint.2025.01.121) (abstract)
External stress switching water corrosion behavior of SiC, Y Wang and JT Li and YX Li and YQ Huang and JY Bin and C Xiao and AY Lu and L Chen and JX Xu and YX Su and PF Shi and LM Qian, CERAMICS INTERNATIONAL, 51, 12323-12329 (2025). (DOI: 10.1016/j.ceramint.2024.08.303) (abstract)
Concentration Dependence of Constituent Elements on Grain Boundary Migration in High-Entropy Alloys, K Shiotani and T Niiyama and T Shimokawa, MATERIALS TRANSACTIONS, 66, 704-711 (2025). (DOI: 10.2320/matertrans.MT-Z2025001) (abstract)
Ultrahigh Thermal Conductance across Superlubric Interfaces in Twisted Graphite, FW Yang and WJ Zhou and ZB Zhang and XY Huang and JW Zhang and NJ Liang and WJ Yan and YX Wang and MC Ding and QL Guo and Y Han and TH Liu and KH Liu and QS Zheng and B Song, PHYSICAL REVIEW LETTERS, 134, 146302 (2025). (DOI: 10.1103/PhysRevLett.134.146302) (abstract)
Learning Classical Density Functionals for Ionic Fluids, AT Bui and SJ Cox, PHYSICAL REVIEW LETTERS, 134, 148001 (2025). (DOI: 10.1103/PhysRevLett.134.148001) (abstract)
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Computer-aided mathematical and structural optimization using an advanced stochastic algorithm, V Goodarzimehr and N Fanaie and S Mirjalili, MECHANICS BASED DESIGN OF STRUCTURES AND MACHINES, 53, 7485-7512 (2025). (DOI: 10.1080/15397734.2025.2487168) (abstract)
A new class of solid electrolytes with an ultra-low Na-ion migration barrier, AD Dembitskiy and SN Marshenya and E Antipov and SS Fedotov and DA Aksyonov, JOURNAL OF POWER SOURCES, 642, 236979 (2025). (DOI: 10.1016/j.jpowsour.2025.236979) (abstract)
Study on the mechanical properties at high temperatures and relevant mechanism of beryllium oxide ceramics, XW Zhou and J Zhang and MD Hou and SC Zhang and KH Zhang and RZ Liu and B Liu and YP Tang and L Shi, JOURNAL OF NUCLEAR MATERIALS, 611, 155813 (2025). (DOI: 10.1016/j.jnucmat.2025.155813) (abstract)
Temperature-driven self-assembly in a hexagonal mesophase-forming model: a dynamic and structural study, MVU Wassermann and ER Soulé and C Balbuena, SOFT MATTER, 21, 3748-3756 (2025). (DOI: 10.1039/d5sm00034c) (abstract)
Review on path planning methods for mobile robot, GK Teja and PK Mohanty and S Das, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 239, 5547-5580 (2025). (DOI: 10.1177/09544062251330083) (abstract)
Ether Cleavage Decreases the Ion Exchange Capacity of Anion Exchange Membranes, S Erimban and MH Factorovich and IJ Bombau and JJ Karnes and ED Gadea and JJ Schwartz and V Molinero, CHEMISTRY OF MATERIALS, 37, 2920-2930 (2025). (DOI: 10.1021/acs.chemmater.5c00273) (abstract)
Surface damage and modification analysis of CF/PEEK under laser irradiation based on experiments and molecular dynamics, X Wang and P Zou and ZY Yang and JL Xu and HB Miao, POLYMER COMPOSITES, 46, 12875-12891 (2025). (DOI: 10.1002/pc.29904) (abstract)
Multi-strategy Enhanced Hiking Optimization Algorithm for Task Scheduling in the Cloud Environment, LB Wu and SB Li and FB Wu and RX Xie and PL Yuan, JOURNAL OF BIONIC ENGINEERING, 22, 1506-1534 (2025). (DOI: 10.1007/s42235-025-00674-z) (abstract)
A multi-strategy improved electric eel foraging optimization algorithm: continuous and binary variants for solving optimization problems, RR Mostafa and AM Khedr and Z AL Aghbari and I Afyouni and I Kamel and N Ahmed, INTERNATIONAL JOURNAL OF MACHINE LEARNING AND CYBERNETICS, 16, 5985-6030 (2025). (DOI: 10.1007/s13042-025-02609-w) (abstract)
Microstructure evolution and properties of liquid Fe-P with different phosphorus content: molecular dynamic investigation, CH Jiang and B Liu and W Liang and JL Zhang and KJ Li, JOURNAL OF MOLECULAR MODELING, 31, 137 (2025). (DOI: 10.1007/s00894-025-06350-7) (abstract)
Interface bonding methods influencing the thermal behavior of aluminum nanoparticles-RDX system, QX Li and YX Wu and BZ Zhu and YL Sun, MATERIALS TODAY COMMUNICATIONS, 45, 112434 (2025). (DOI: 10.1016/j.mtcomm.2025.112434) (abstract)
Modulating product selectivity in lignin electroreduction with a robust metallic glass catalyst, ZQ Zhai and YM Lu and LF Ouyang and JF Lu and WL Ding and BB Cao and YL Wang and F Huo and Q Zhao and WH Wang and SJ Zhang and HY He, NATURE COMMUNICATIONS, 16, 3414 (2025). (DOI: 10.1038/s41467-025-58556-1) (abstract)
Sandwiching of MOF nanoparticles between graphene oxide nanosheets among ice grains, YH Lu and YG Fang and Y Chen and H Xue and JQ Mao and B Guan and J Liu and JP Li and LB Li and CQ Zhu and WH Fang and TP Russell and JJ Wang, NATURE COMMUNICATIONS, 16, 3397 (2025). (DOI: 10.1038/s41467-025-56949-w) (abstract)
A comprehensive review and trends in lubrication modelling, S Ardah and FJ Profito and D Dini, ADVANCES IN COLLOID AND INTERFACE SCIENCE, 342, 103492 (2025). (DOI: 10.1016/j.cis.2025.103492) (abstract)
Effects of different carbon substrates and fullerene wheels on the mobility of thermally driven nanocars, MA Bakhtiari and M Fathi and SH Ghasemi and MT Ahmadian, SENSORS AND ACTUATORS A-PHYSICAL, 389, 116546 (2025). (DOI: 10.1016/j.sna.2025.116546) (abstract)
Self-assembly kinetics of miktoarm star polymers in diverse solvent environments: insights from dissipative particle dynamics simulations, DK Verma and A Singh, SOFT MATTER, 21 (2025). (DOI: 10.1039/d5sm00205b) (abstract)
First-Principles Calculations, Machine Learning and Monte Carlo Simulations of the Magnetic Coercivity of FexCo1-x Bulks and Nanoclusters, D Du and YW Zhang and XW Li and NM Xiao, NANOMATERIALS, 15, 577 (2025). (DOI: 10.3390/nano15080577) (abstract)
Molecular dynamics study of local structure and migration properties of LiCl-Li2O-Li molten salts based on machine-learned deep potential, JT Xu and YL Wang and BL Yao and YH Jia and YQ Xiao and L Zhang and B Li and H He and BH Yue and LM Yan, NUCLEAR ENGINEERING AND DESIGN, 438, 114052 (2025). (DOI: 10.1016/j.nucengdes.2025.114052) (abstract)
KPROJ: A program for unfolding electronic and phononic bands, JX Chen and M Weinert and MX Chen, COMPUTER PHYSICS COMMUNICATIONS, 312, 109614 (2025). (DOI: 10.1016/j.cpc.2025.109614) (abstract)
Experimental and molecular dynamics analyses of the replacement of K2O by SrO on the structural, thermal, and spectroscopic properties of K2O-SrO-B2O3 glasses, NF Dantas and FWS Rodrigues and MN Queiroz and F Pedrochi and A Steimacher, CERAMICS INTERNATIONAL, 51, 11048-11058 (2025). (DOI: 10.1016/j.ceramint.2024.12.524) (abstract)
Molecular dynamics simulations of the effect of gradient grain size on the mechanical properties of polycrystalline titanium, Y Niu and YJ Jia and X Lv and YC Zhu and YQ Wang, MATERIALS TODAY COMMUNICATIONS, 45, 112457 (2025). (DOI: 10.1016/j.mtcomm.2025.112457) (abstract)
Achieve an atomic-level understanding of the anion/concentration effect on transport properties for aqueous zinc halide electrolytes, BC Liang and TR Wang and H Chen and YQ Zhang and XY Ma and J Fan, ELECTROCHIMICA ACTA, 526, 146165 (2025). (DOI: 10.1016/j.electacta.2025.146165) (abstract)
The role of crystal orientation in atomic-scale material removal mechanisms in single crystal aluminum nitride, YQ Wang and J Guo and ZH Hu and YP Wang and YQ Wu and H Huang, JOURNAL OF MANUFACTURING PROCESSES, 143, 114-131 (2025). (DOI: 10.1016/j.jmapro.2025.04.003) (abstract)
Unveiling fullerene formation and interconversion through molecular dynamics simulations with deep neural network potentials, YB Han and MY Li and M Ehara and X Zhao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 9767-9773 (2025). (DOI: 10.1039/d5cp00837a) (abstract)
Structure and thermal boundary resistance of basal plane twin boundaries in Bi2Te3, AK Lucid and JF Troncoso and J Kohanoff and S Fahy and I Savic, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 9262-9274 (2025). (DOI: 10.1039/d4cp04211e) (abstract)
Removing α-H in Carboxylate-Based Electrolytes for Stable Lithium Metal Batteries, Y Yang and LG Yu and YX Huang and XQ Ding and ZQ Xue and ZH Li and YX Yao and S Zhang and L Xu and XF Wen and J Pei and C Yan and JQ Huang, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 64, e202503616 (2025). (DOI: 10.1002/anie.202503616) (abstract)
Transfer of the Slip Plane in Lipid Bilayer Lubrication, Y Zhao and LY Bao and XL Fan and F Zhou, LANGMUIR, 41, 9950-9958 (2025). (DOI: 10.1021/acs.langmuir.5c00526) (abstract)
Thermodynamic States in Nonhomogeneous Systems: From Nanoscale to Macroscale, S Bose and A Floris and M Rajendiran and B D'Aguanno, ACS OMEGA, 10, 15321-15333 (2025). (DOI: 10.1021/acsomega.4c11379) (abstract)
Eliminating nanometer-scale asperities on metallic thin films through plasma modification processes studied by molecular dynamics and AFM, T Tsuyama and T Oyama and Y Azuma and H Ohashi and M Irie and A Yamakawa and S Uetake and T Konno and T Ukai and K Ochiai and N Iwaoka and A Hashimoto and Y Okuno, SCIENTIFIC REPORTS, 15, 12171 (2025). (DOI: 10.1038/s41598-025-92095-5) (abstract)
Unveiling molecular interactions in glycerol-based deep eutectic solvents, LA Souza and BR de Moraes and RM de Souza and GAL Porto and A van den Bruinhorst and MC Gomes and MCC Ribeiro and RA Ando, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 9123-9131 (2025). (DOI: 10.1039/d5cp00230c) (abstract)
Grain boundary interstitial segregation in substitutional binary alloys, ZY Zhang and C Deng, ACTA MATERIALIA, 291, 121019 (2025). (DOI: 10.1016/j.actamat.2025.121019) (abstract)
Mechanism of nanocracks formation in tungsten and tungsten-nickel-iron alloy under helium ion irradiation, HY Xue and T Zhu and XM Xie and QG Yang and P Zhang and BY Wang and PJ Cheng and XZ Cao and HB Wu, FUSION ENGINEERING AND DESIGN, 216, 115037 (2025). (DOI: 10.1016/j.fusengdes.2025.115037) (abstract)
Simultaneous enhancement of tensile properties and fracture toughness of bulk metallic glass composites, TY Yan and L Zhang and XD Yuan and B Li and JH Bai and HM Fu and HW Zhang and HF Zhang, ACTA MATERIALIA, 291, 121018 (2025). (DOI: 10.1016/j.actamat.2025.121018) (abstract)
Correlation of the interfacial properties and mechanical performance of hard-soft composites: A molecular dynamics perspective, HB Wang and ML Chen and YY Liu and QQ Shang and XJ Yao and ZL Li and W Li, SURFACES AND INTERFACES, 64, 106328 (2025). (DOI: 10.1016/j.surfin.2025.106328) (abstract)
Towards fatigue-resistant steels: Interfacial fatigue crack mechanisms in complex inclusions revealed by TEM and atomic simulations, Z Lyu and C Gu and WQ Liu and YP Bao and JH Lian, MATERIALS & DESIGN, 253, 113902 (2025). (DOI: 10.1016/j.matdes.2025.113902) (abstract)
Simulations of shock compression of fully neutralized poly(ethylene-co- acrylic acid) ionomers, PS Lance and DA Vega and RA Register and LR Gómez, PHYSICAL REVIEW MATERIALS, 9, 043602 (2025). (DOI: 10.1103/PhysRevMaterials.9.043602) (abstract)
Effect of structural modulation of B2 phase on the deformation mechanism in FeNiCrCoAl high entropy alloy: an atomistic insight, KV Reddy and P Kumar and S Vashistha and S Pal and SK Singh, MATERIALS CHEMISTRY AND PHYSICS, 340, 130840 (2025). (DOI: 10.1016/j.matchemphys.2025.130840) (abstract)
Heterogeneous nucleation of plastic defects and tension-compression asymmetry in the presence of vacancies in W single crystals, ZY Li and WS Liu and YZ Ma and CP Liang, JOURNAL OF NUCLEAR MATERIALS, 610, 155806 (2025). (DOI: 10.1016/j.jnucmat.2025.155806) (abstract)
A unique insight into the atomic-scale removal on 6H-SiC, SY Yang, JOURNAL OF MANUFACTURING PROCESSES, 143, 79-85 (2025). (DOI: 10.1016/j.jmapro.2025.04.009) (abstract)
Energy Transport in Superionic Crystals, WX Liu and YG Zhou, PHYSICAL REVIEW LETTERS, 134, 146301 (2025). (DOI: 10.1103/PhysRevLett.134.146301) (abstract)
On the Local Structure of Water Surrounding Inorganic Anions Within Layered Double Hydroxides, A Semmeq and K Anand and A Carof and A Bastida and F Ingrosso, MOLECULES, 30, 1678 (2025). (DOI: 10.3390/molecules30081678) (abstract)
Investigation into the Influence of Polishing Depth and Speed on the Nano-Polishing Process of Nickel-Phosphorus Alloys via Molecular Dynamics, JD Xue and YT Liu and QY Liao and ZT Li and F Ding and Y Jin and D Li and YW Liu and CR Zhu and YG Wu and B Wang, MICROMACHINES, 16, 444 (2025). (DOI: 10.3390/mi16040444) (abstract)
Is there a future for 43Ca nuclear magnetic resonance in cement science?, Z Casar and D Tisi and SJ Page and HC Greenwell and F Zunino, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 9159-9168 (2025). (DOI: 10.1039/d5cp00491h) (abstract)
Performance Optimization of Biopolymer in Material Extrusion Process Using Support Vector Regression and Grey Wolf Algorithm, R Ozah and D Sarma, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 34, 24600-24610 (2025). (DOI: 10.1007/s11665-025-11112-w) (abstract)
Reactive Molecular Simulation and Microscopic Origins in the Reaction Kinetics of Binary Polymerization, XW Chen and L Wu and XY Wang and MQ Ge and N Ren and XY Zhu, MACROMOLECULES, 58, 4340-4356 (2025). (DOI: 10.1021/acs.macromol.5c00033) (abstract)
Neural Network Atomistic Potential for Pyrophyllite Clay Simulations, C Sanz and AR Allouche and C Bousige and P Mignon, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 3567-3577 (2025). (DOI: 10.1021/acs.jpca.5c00406) (abstract)
Kernel-Based Modeling of Electron-Density Polarization at Metal-Liquid Interfaces, J An and HK Lim and H Kim, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 4134-4141 (2025). (DOI: 10.1021/acs.jctc.5c00129) (abstract)
Nanoconfinement Release Toughens Polymer-Grafted Nanoparticle Assemblies through Better Interdigitation and Entanglements, A Moussavi and ZH Wu and S Pal and S Keten, NANO LETTERS, 25, 6637-6644 (2025). (DOI: 10.1021/acs.nanolett.5c00680) (abstract)
Rules of Connectivity-Dependent Phonon Interference in Molecular Junctions, LY Zheng and EN Farahani and AHS Daaoub and S Sangtarash and H Sadeghi, NANO LETTERS, 25, 6524-6529 (2025). (DOI: 10.1021/acs.nanolett.5c00225) (abstract)
Healing of a topological scar: Coordination defects in a honeycomb lattice, BN Katz and V Crespi, CARBON, 238, 120193 (2025). (DOI: 10.1016/j.carbon.2025.120193) (abstract)
Liquid-A dynamic mixture of gas-like and solid-like states, CF Hou and QY Cao and W Ge, CHEMICAL PHYSICS, 595, 112725 (2025). (DOI: 10.1016/j.chemphys.2025.112725) (abstract)
Grain size effect and structural heterogeneity in the shock-induced plastic deformation mechanism of nanocrystalline high-entropy alloys, YQ Meng and WD Song and SS Liu and YJ Wang and WH Li and LJ Xiao, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 112, 105662 (2025). (DOI: 10.1016/j.euromechsol.2025.105662) (abstract)
Atomistic insight into the effects of W content on the creep behaviors of NbMoTaW high-entropy alloys, XY Zhang and PH Bai and FY Wang and HT Zhao and XY Zhou and SZ Wang and JH Gao and CL Zhang and HH Wu and XP Mao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 36, 3289-3297 (2025). (DOI: 10.1016/j.jmrt.2025.03.298) (abstract)
In3+-Cl-complexation in hydrothermal fluids: Insights from ab initio deep potential molecular dynamics, W Zhang and YJ Huang and L Zhou, JOURNAL OF ASIAN EARTH SCIENCES, 288, 106605 (2025). (DOI: 10.1016/j.jseaes.2025.106605) (abstract)
Brittle fracture of ultrathin gold nanosheets induced by local phase change and energy dissipation, J Park and GH Lim and D Yoo and TH Kim and JM Kim and CW Yang and J Jang and YS Choi and B Lim and JW Kysar and D Lee, EXTREME MECHANICS LETTERS, 77, 102323 (2025). (DOI: 10.1016/j.eml.2025.102323) (abstract)
Simultaneous optimization of lattice and spin configurations in atomic scale simulation of magnetic materials, ZT Huang and T Yang and HX Liu and B Xu, PHYSICAL REVIEW B, 111, 134412 (2025). (DOI: 10.1103/PhysRevB.111.134412) (abstract)
Enhancing thermal stability of laser-powder b e d fusion fabricated FeCoCrNi-Al alloy by introducing Al element segregation using in-situ alloying, XJ Zhu and MC Niu and S Liu and YN Yu and LY Han and GQ Zhao and GC Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 234, 181-198 (2025). (DOI: 10.1016/j.jmst.2025.03.007) (abstract)
Melting and solidifying behavior of lunar regolith simulant under a vacuum environment, ZS Guo and M Li and D Xing and CG Liang and B Hao and PC Ma, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 108, e20566 (2025). (DOI: 10.1111/jace.20566) (abstract)
Recent progress in underground hydrogen storage, M Ali and A Isah and N Yekeen and A Hassanpouryouzband and M Sarmadivaleh and ER Okoroafor and M Al Kobaisi and M Mahmoud and V Vahrenkamp and H Hoteit, ENERGY & ENVIRONMENTAL SCIENCE, 18, 5740-5810 (2025). (DOI: 10.1039/d4ee04564e) (abstract)
Elucidating pressure dependency and combustion mechanism of micro-unit composite propellants, YQ Liu and DL Xiang and BW Tao and F Du and MJ Wen and QZ Chu and XY Chang and DP Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 9027-9040 (2025). (DOI: 10.1039/d5cp00624d) (abstract)
Point defect formation at finite temperatures with machine learning force fields, I Mosquera-Lois and J Klarbring and A Walsh, CHEMICAL SCIENCE, 16, 8878-8888 (2025). (DOI: 10.1039/d4sc08582e) (abstract)
Kinetic phase diagram for two-step nucleation in colloid-polymer mixtures, W Gispen and PG Bolhuis and M Dijkstra, JOURNAL OF CHEMICAL PHYSICS, 162, 134901 (2025). (DOI: 10.1063/5.0251560) (abstract)
Bayesian exploration of the composition space of CuZrAl metallic glasses for mechanical properties, T Mäkinen and ADS Parmar and S Bonfanti and MJ Alava, NPJ COMPUTATIONAL MATERIALS, 11, 96 (2025). (DOI: 10.1038/s41524-025-01591-9) (abstract)
Molecular Dynamics Investigation of TiN Precipitation in Ti-Bearing Microalloyed Steel During Solidification, LG Zhu and XD Liang and W Chen and FJ Sun and Y Li and GY Yang, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 56, 2949-2961 (2025). (DOI: 10.1007/s11663-025-03528-5) (abstract)
Friction Behavior and Microscopic Mechanism of Hydrogels in an Open-Air Environment, WB Zhu and JQ Li and F Du and NN Jian and JL Wang and K Zhang, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202417177) (abstract)
Na-Hybridized LiNbO3 Nanocrystal-Glass Composites for Ultra-Short Optical Pulse Detection, JF Yan and JJ Tan and QH Lin and ZH Zhang and Z Liu and Q Fu and L Yuan and Q Zhang and X Feng and SF Zhou, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202501131) (abstract)
High Molecular Weight Biobased Long-Chain Aliphatic Polyesters with Degradability: Insights into Mimicking Polyethylene, NA Mahadas and A Suhail and MT Sobczak and XM Li and KZ Chen and KN Song and GB Dong and O Kuksenok and CB Tang, MACROMOLECULES, 58, 4070-4081 (2025). (DOI: 10.1021/acs.macromol.5c00176) (abstract)
Deformation Mechanism of Indium Phosphide Wafers by Indenter Shape in Nanoindentation, ZL Bai and JY Deng and XN Wen and JC Geng and H Wei and HB Liu and F Qiu and F Hui, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 7366-7376 (2025). (DOI: 10.1021/acs.jpcc.5c01363) (abstract)
Molecular Studies and Advanced Visualization of the Trapping of Methane Nanobubbles during Hydrate Growth, T Adeyemi and O Olorode, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 3860-3868 (2025). (DOI: 10.1021/acs.jpcb.4c07851) (abstract)
Size-dependent second-order-like phase transitions in Fe nanocluster melting from low-temperature structural isomerization, LES Hoffenberg and A Khrabry and Y Barsukov and ID Kaganovich and DB Graves, JOURNAL OF CHEMICAL PHYSICS, 162, 134305 (2025). (DOI: 10.1063/5.0236122) (abstract)
Structure-Activity Relationships in Ether-Functionalized Solid-State Metal-Organic Framework Electrolytes, ATY Mu and VV Singh and H Kim and DJ Lee and N Kim and CX Ruff and A Levy and TA Young and F Paesani and SM Cohen and TA Pascal and Z Chen, CHEMISTRY OF MATERIALS, 37, 2783-2794 (2025). (DOI: 10.1021/acs.chemmater.4c03384) (abstract)
Oligolysine Enhances and Inhibits DNA Condensate Formation, H Ohno and J Kijima and Y Ochi and M Shoji and J Taira and T Mabuchi and Y Sato, ACS OMEGA, 10, 15781-15789 (2025). (DOI: 10.1021/acsomega.5c01928) (abstract)
Laser Debonding Induces the Carbonization of Polyimide: Carbonization Mechanism and Wettability Change under High-Pressure Conditions, ZL Qing and Y Zhang and F Liu and YE Luo and CH Yang and HY Wei, ACS APPLIED POLYMER MATERIALS, 7, 4748-4758 (2025). (DOI: 10.1021/acsapm.4c04026) (abstract)
Decoding diffraction and spectroscopy data with machine learning: A tutorial, D Vizoso and R Dingreville, JOURNAL OF APPLIED PHYSICS, 137, 131101 (2025). (DOI: 10.1063/5.0255593) (abstract)
Atomistic simulation of shock compression of bcc molybdenum single crystals: Role of preexisting dislocations and temperature, IA Bryukhanov and EV Fomin, JOURNAL OF APPLIED PHYSICS, 137, 135901 (2025). (DOI: 10.1063/5.0255365) (abstract)
Generator of Neural Network Potential for Molecular Dynamics: Constructing Robust and Accurate Potentials with Active Learning for Nanosecond-Scale Simulations, N Matsumura and Y Yoshimoto and T Yamazaki and T Amano and T Noda and N Ebata and T Kasano and Y Sakai, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 3832-3846 (2025). (DOI: 10.1021/acs.jctc.4c01613) (abstract)
Analytical sphere-thin rod interaction potential, JW Wang and SF Cheng, EUROPEAN PHYSICAL JOURNAL E, 48, 15 (2025). (DOI: 10.1140/epje/s10189-025-00480-9) (abstract)
Influence of phase morphology on mechanical properties of dual-phase eutectic high-entropy alloys, DK Nguyen and TH Fang and CC Huang, JOURNAL OF ALLOYS AND COMPOUNDS, 1024, 179823 (2025). (DOI: 10.1016/j.jallcom.2025.179823) (abstract)
A molecular dynamics study of high velocity impact of zinc oxide aggregates, S Burlison and MF Becker and D Kovar, JOURNAL OF AEROSOL SCIENCE, 187, 106582 (2025). (DOI: 10.1016/j.jaerosci.2025.106582) (abstract)
Combining surface modification of carbon fiber and introduction of phase change capsules to synergistically improve heat dissipation performance of dual-function polymeric composite, JP Zhou and Y Zhao and C Yin and ZG Zhang and ZY Ling and XM Fang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 214, 109923 (2025). (DOI: 10.1016/j.ijthermalsci.2025.109923) (abstract)
Pulsed laser remelting non-resonant vibration assisted grinding Al-Si alloy, B Fu and Y Gu and JQ Lin and XQ Zhou and TY Gao and JL Wang and LL Han and YL Zhang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 293, 110226 (2025). (DOI: 10.1016/j.ijmecsci.2025.110226) (abstract)
The role of heating rate in hydrothermal liquefaction of lignin: Insights from reactive molecular dynamics simulations, TBT Truong and TH Do and KQ Tran and TT Trinh, INDUSTRIAL CROPS AND PRODUCTS, 229, 120973 (2025). (DOI: 10.1016/j.indcrop.2025.120973) (abstract)
Revisiting classical nucleation theory: Insights into heterogeneous ice nucleation on nanoscale substrates, YF Liu and JC Zeng and Y Zhang and JY Wu and ZS Zhang, PHYSICAL REVIEW E, 111, 044107 (2025). (DOI: 10.1103/PhysRevE.111.044107) (abstract)
Nd3+-doped phosphate fibers for 0.9 μm single-frequency lasers: machine learning-driven compositional design for suppressing competitive emission, JZ Zhu and ZX Li and Y Ji and JL Li and CS Yang and QL Zhao and WC Wang and QY Zhang, OPTICS EXPRESS, 33, 16100-16112 (2025). (DOI: 10.1364/OE.558979) (abstract)
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Predicting and parameterizing the glass transition temperature of atmospheric organic aerosol components via molecular dynamics simulations, P Siachouli and VG Mavrantzas and SN Pandis, SOFT MATTER, 21, 3880-3889 (2025). (DOI: 10.1039/d4sm01533a) (abstract)
Revealing the Non-Arrhenius Migration of Oxygen Vacancies at the CeO2(111) Surface, YJ Zhang and HB Cai and B Zhu and ZK Han and H Li and MV Ganduglia-Pirovano and Y Gao, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 3734-3740 (2025). (DOI: 10.1021/acs.jpclett.5c00444) (abstract)
Multiscale investigation of mechanical degradation in Ti3C2O2 assemblies and its Mitigation via black phosphorus integration, SL Yue and H Qi and CL Li and J Guo and Z Wang, MATERIALS & DESIGN, 253, 113920 (2025). (DOI: 10.1016/j.matdes.2025.113920) (abstract)
Rapid and accurate prediction of molecular dynamics simulations using physics-informed LSTM networks in engine emission analysis: A case study of C3H6/NH3 pyrolysis for PAH formation, YC Yan and TF Xie and JL Liu, JOURNAL OF THE ENERGY INSTITUTE, 120, 102090 (2025). (DOI: 10.1016/j.joei.2025.102090) (abstract)
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Expanding the Electrochemical Stability Window: Unraveling the Role of Solvent Polarity and a WiSE-Compatible Strategy, GB Lai and JG Lin and WX Mo and XZ Li and XT Jin and MM Wu and F Liu, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 13071-13081 (2025). (DOI: 10.1021/jacs.5c04782) (abstract)
Integration of high strength, flexibility, and room-temperature plasticity in ceramic nanofibers, SY Qiang and F Wu and HL Liu and SJ Zeng and SY Liu and J Dai and XH Zhang and JY Yu and YT Liu and B Ding, NATURE COMMUNICATIONS, 16, 3265 (2025). (DOI: 10.1038/s41467-025-58240-4) (abstract)
First-principles study of the properties of plutonium oxides and their interfaces based on machine learning, YL Fang and JT Wang and ZX Jiang and N Gao and R Zhou and WX Guo and T Wang and RS Li, MATERIALS TODAY COMMUNICATIONS, 45, 112372 (2025). (DOI: 10.1016/j.mtcomm.2025.112372) (abstract)
Building efficient thermal transport of graphene/LiNbO3 heterogeneous interface, C Yu and KL Cao and P Yang and HY Yang, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 164, 108926 (2025). (DOI: 10.1016/j.icheatmasstransfer.2025.108926) (abstract)
Mechanistic insights into enhancing water transport and antifouling performance under high concentration polarization in polyamide membranes, JL He and JS Wu and YX Yang and H Zhang and XB Tian and QY Wang and YJ Liu and QY Wang and JX Sun, JOURNAL OF MEMBRANE SCIENCE, 726, 124060 (2025). (DOI: 10.1016/j.memsci.2025.124060) (abstract)
Anti-penetration performance of Ti/Al3Ti/Al laminated composites with graphene nanoplatelets, CY Feng and H Hou and ZQ Li and MX Li and QW Guo and YH Zhao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 36, 2863-2873 (2025). (DOI: 10.1016/j.jmrt.2025.03.280) (abstract)
Deeply understanding the physicochemical properties of LCDSP slag from atomic structure to macroscopic properties: A blueprint for the green and low-carbon steelmaking process, H Sun and J Yang and TS Zhang and DW Cai and Y Peng and JX Mo and D Zhang and JH Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 36, 2799-2820 (2025). (DOI: 10.1016/j.jmrt.2025.04.008) (abstract)
The effects of the W on the phase segregation and shear strength of CrNiCo: A molecular dynamics study, H Sharifi and CD Wick, COMPUTATIONAL MATERIALS SCIENCE, 253, 113877 (2025). (DOI: 10.1016/j.commatsci.2025.113877) (abstract)
Statistical mechanics, entropy and temperature analog of dislocations moving on fluctuating resistance landscapes, S Lyu and YH Xia and W Li and T Zhu and Y Chen and AHW Ngan, ACTA MATERIALIA, 291, 121002 (2025). (DOI: 10.1016/j.actamat.2025.121002) (abstract)
The chemical components and adhesion performance of the oil fume fouling sourced from cooking: Experimental investigation and molecular simulation, Y Liu and JH Wang and YM Pi and TL Zhu and Y Sun and B Li, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 146, 456-467 (2025). (DOI: 10.1016/j.jiec.2024.11.030) (abstract)
Simulation of Raman-Spectra of water using machine learning potentials, J Eckwert and RA Ahmed and WA Kopp and K Leonhard, CHEMICAL PHYSICS, 595, 112698 (2025). (DOI: 10.1016/j.chemphys.2025.112698) (abstract)
Simulation study on edge dislocation motion and its interaction with dislocation loop in pure V and TiVTa alloy, SM Wang and XF He and YK Dou, ACTA PHYSICA SINICA, 74, 078101 (2025). (DOI: 10.7498/aps.74.20241757) (abstract)
Artificial bees collect diverse conformers of small organic molecules, AA Smirnova and MD Yablonskiy and EI Marchenko and NG Andreadi and AA Mitrofanov, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 9590-9598 (2025). (DOI: 10.1039/d4cp04779f) (abstract)
PFAS self-assembly and adsorption dynamics on graphene: molecular insights into chemical and environmental influences, BG Lamb and BR Ma, NANOSCALE, 17 (2025). (DOI: 10.1039/d4nr04995k) (abstract)
Atomistic investigation of dislocation mechanism in orientation effect of θ′ precipitates in the stress-aged Al-Cu single crystal, JJ Li and G Li and Y Gao and H Zhou and SP Zhang and XB Guo, JOURNAL OF CENTRAL SOUTH UNIVERSITY, 32, 789-805 (2025). (DOI: 10.1007/s11771-025-5903-9) (abstract)
Galvanostatic cycling of a micron-sized solid-state battery: Visually linking void evolution to electrochemistry, HW Gao and C Lin and YP Liu and JS Shi and BW Zhang and ZF Sun and Z Li and Y Wang and MH Yang and Y Cheng and MS Wang, SCIENCE ADVANCES, 11, eadt4666 (2025). (DOI: 10.1126/sciadv.adt4666) (abstract)
Satellite Image Segmentation by Using Grey Wolf Optimizer with Masi Entropy, L Bandikolla and AKM Khairuzzaman, JOURNAL OF THE INDIAN SOCIETY OF REMOTE SENSING, 53, 3295-3315 (2025). (DOI: 10.1007/s12524-025-02182-3) (abstract)
Augmented Harris hawks optimization and for engineering design problems and UAV path planning, LD Zhu and YF Fu, INTERNATIONAL JOURNAL OF MACHINE LEARNING AND CYBERNETICS, 16, 6295-6345 (2025). (DOI: 10.1007/s13042-025-02624-x) (abstract)
Unraveling the Interfacial Properties of Twisted Single-Crystal Au(111)/MoS2 Heterostructures: A Pathway to Robust Superlubricity, YP Yao and YM Song and BZ Wu and S Scherb and SY Huang and A Hinaut and T Glatzel and E Meyer and Z Liu and WE Ouyang, ADVANCED SCIENCE, 12 (2025). (DOI: 10.1002/advs.202415884) (abstract)
Interplay between organic solvent geometry and divalent cation dynamics in divalent metal batteries, NJ Pranti and S Faraezi and T Ohba and AV Karatrantos and MS Khan, RSC ADVANCES, 15, 10851-10860 (2025). (DOI: 10.1039/d5ra00757g) (abstract)
Optimizing Epoxy Nanocomposites with Oxidized Graphene Quantum Dots for Superior Mechanical Performance: A Molecular Dynamics Approach, PP Deshpande and R Chan-Jobe and J Kemppainen and GM Odegard and O Keles, ACS OMEGA, 10, 14209-14220 (2025). (DOI: 10.1021/acsomega.5c00013) (abstract)
Molecular dynamics exploration of the barrier properties of small gas molecules in the semicrystalline parylene C, S Li and ZY Xue and X Wang and DG Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 8868-8877 (2025). (DOI: 10.1039/d4cp04226c) (abstract)
Selective tuning cation coordination variations for developing high- performance N-type solid-state ionic thermoelectric materials, L Chen and ZJ Xu and K Meng and MS Du and XY Wu and C Chi, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 245, 127042 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.127042) (abstract)
Melting, Bubblelike Expansion, and Explosion of Superheated Plasmonic Nanoparticles, S Dold and T Reichenbach and A Colombo and J Jordan and I Barke and P Behrens and N Bernhardt and J Correa and S Düsterer and B Erk and T Fennel and L Hecht and A Heilrath and R Irsig and N Iwe and P Kolb and B Kruse and B Langbehn and B Manschwetus and P Marienhagen and F Martinez and KH Meiwes-Broer and K Oldenburg and C Passow and C Peltz and M Sauppe and F Seel and RMP Tanyag and R Treusch and A Ulmer and S Walz and M Moseler and T Möller and D Rupp and B von Issendorff, PHYSICAL REVIEW LETTERS, 134, 136101 (2025). (DOI: 10.1103/PhysRevLett.134.136101) (abstract)
Molecular dynamics simulations of irradiation on microstructural and mechanical properties of 1,3,5-trinitro-1,3,5-triazacyclohexane, XY Yun and T Wang and WY Li and JT Wang and WX Guo, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1248, 115219 (2025). (DOI: 10.1016/j.comptc.2025.115219) (abstract)
Integrated MD-FEA approach to investigate the mechanical behavior of effective carbon fiber/epoxy nanocomposites, D Bedi and R Gopi and S Sharma and SK Tiwari, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2025). (DOI: 10.1080/15376494.2025.2489668) (abstract)
Ultra-high temperature diffusion in multi-principal element alloys: Experiment, simulation and theory, FS Tan and ZJ Shi and QF He and B Liu and A Fu and ZC Wu and ZB Wang and PK Liaw and J Li and Y Yang and QH Fang, INTERNATIONAL JOURNAL OF PLASTICITY, 188, 104322 (2025). (DOI: 10.1016/j.ijplas.2025.104322) (abstract)
Strengthening copper matrix composites by in situ synthesized amorphous carbon nanosheet reinforcements, Y Liu and YP Yao and YX Wu and CL Zhang and L Jing and SL Cai, CARBON, 238, 120275 (2025). (DOI: 10.1016/j.carbon.2025.120275) (abstract)
From flat to stepped: active learning frameworks for investigating local structure at copper-water interfaces, J Schöghuber and N Bucková and E Heid and GKH Madsen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 9169-9177 (2025). (DOI: 10.1039/d5cp00396b) (abstract)
Evaluating thermal contraction behaviour of basalt mastic using micromechanical finite element modelling, A Shabani and D Jelagin and MN Partl, ROAD MATERIALS AND PAVEMENT DESIGN, 26, 194-213 (2025). (DOI: 10.1080/14680629.2025.2483908) (abstract)
Motion of bulk nanobubbles driven by thermal Marangoni flow, YX Zhang and D Lohse, JOURNAL OF FLUID MECHANICS, 1008, A39 (2025). (DOI: 10.1017/jfm.2025.219) (abstract)
Atomic-scale observation of Σ5310 and Σ9411 grain boundaries in silicon steel, T Futazuka and M Arai and T Seki and R Matsubara and N Morishige and Y Ikuhara and N Shibata, JOURNAL OF MATERIALS SCIENCE, 60, 20776-20785 (2025). (DOI: 10.1007/s10853-025-10770-4) (abstract)
A Systematic Study on Trivalent Salt Cationic Specificity through Polyelectrolyte Brushes, QH Hao and HY Qian and ML Chao and HY Zhang and HG Tan and B Miao, MACROMOLECULES, 58, 4082-4093 (2025). (DOI: 10.1021/acs.macromol.4c02664) (abstract)
Neural Network-Based Molecular Dynamics Simulation of Water Assisted by Active Learning, D Zhao and Y Huang and HJ Shen, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 3829-3838 (2025). (DOI: 10.1021/acs.jpcb.4c06633) (abstract)
Atomistic Modeling of Cross-Linking in Epoxy-Amine Resins: An Open- Source Protocol, M Provenzano and FM Bellussi and M Fasano and HC Thielemann, ACS APPLIED POLYMER MATERIALS, 7, 4876-4884 (2025). (DOI: 10.1021/acsapm.4c04208) (abstract)
Influence of length and configurations of stirring rods on the mixing of cohesionless granular particles in earth pressure balance shields, A Naqi and M Otsubo and R Kuwano and H Nagatani and K Kawano and WC Liu, POWDER TECHNOLOGY, 458, 120963 (2025). (DOI: 10.1016/j.powtec.2025.120963) (abstract)
Nanoparticle-enhanced bubble nucleation and heat transfer in nanoscale pool boiling, YQ Peng and YL Zhai and BJ Zhou and ZH Li and H Wang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 214, 109917 (2025). (DOI: 10.1016/j.ijthermalsci.2025.109917) (abstract)
Change of microstructure and mechanical state in nano-sized wiredrawing: Molecular dynamics simulation of pure magnesium, K Saitoh and S Mibu and M Takuma and Y Takahashi and T Sato, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 112, 105660 (2025). (DOI: 10.1016/j.euromechsol.2025.105660) (abstract)
Molecular scale crystallization dynamic characteristics and melting mechanism of carbon dioxide, ZX Wang and Y Wang and HG Cao and BB Wang and Q Li and J Bian and YH Hua and WH Cai, ENERGY, 324, 135923 (2025). (DOI: 10.1016/j.energy.2025.135923) (abstract)
Molecular dynamics study of nano-iron H2O reaction properties and the effect of ether encapsulation in high temperature environment, L Wang and XL Qian and T Wang and PG Liu, COMPUTATIONAL MATERIALS SCIENCE, 253, 113660 (2025). (DOI: 10.1016/j.commatsci.2025.113660) (abstract)
Molecular dynamics and first-principles investigation of tribological behaviors of black phosphorus-coated substrates, MJ Pu and R Hu and L Liu, COMPUTATIONAL MATERIALS SCIENCE, 253, 113872 (2025). (DOI: 10.1016/j.commatsci.2025.113872) (abstract)
Tensor equation of state for copper and aluminum, BA Panchenko and E Fomin and AE Mayer, COMPUTATIONAL MATERIALS SCIENCE, 253, 113845 (2025). (DOI: 10.1016/j.commatsci.2025.113845) (abstract)
A review on all-atom force fields capabilities to predict polymer properties: Case of poly(methyl methacrylate) and polyisobutylene polymer systems, RLN Mbitou and F Bedoui, COMPUTATIONAL MATERIALS SCIENCE, 253, 113861 (2025). (DOI: 10.1016/j.commatsci.2025.113861) (abstract)
Extraordinary control of friction and wear enabled by ultrathin carbon and its atomic-scale interface and thickness manipulation, R Kumar and A Neogi and RJ Yeo and MS Zhang and SKRS Sankaranarayanan and C Dhand and N Dwivedi, CARBON, 238, 120262 (2025). (DOI: 10.1016/j.carbon.2025.120262) (abstract)
ReaxFF-nn: a reactive machine-learning potential in GULP/LAMMPS and its applications in the thermal conductivity calculations of carbon nanostructures, ZH Ye and JH Liu and CG Chai and YS Wen and SX Cui and GQ Zhang and KJ Li and F Guo and XC Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 10571-10579 (2025). (DOI: 10.1039/d4cp00535j) (abstract)
Effect of fabrication process parameters and graphene reinforcement on mechanical behaviour of additively manufactured AlSi10Mg alloy: A molecular dynamics simulation study, SK Srivastava and NR Mathivanan, JOURNAL OF MOLECULAR MODELING, 31, 129 (2025). (DOI: 10.1007/s00894-025-06354-3) (abstract)
Electroosmotic Flow of Sequence-Defined Polyelectrolyte Solutions in Charged Nanochannels: The Dominant Role of Charge Configuration, XX Liu and ZX Li and WY Zhang and QW Wang and N Ma and AS Abd-El-Aziz and CL Zhao, MACROMOLECULAR RAPID COMMUNICATIONS, 46, 2500209 (2025). (DOI: 10.1002/marc.202500209) (abstract)
Molecular Mechanisms of Perfluoroalkyl Substances Integration into Phospholipid Membranes, SZ Zheng and P Sarker and D Gursoy and T Wei and BS Hsiao, LANGMUIR, 41, 9369-9376 (2025). (DOI: 10.1021/acs.langmuir.5c00124) (abstract)
Toward Predictive Coarse-Grained Simulations of Biomolecular Condensates, SM Liu and C Wang and B Zhang, BIOCHEMISTRY, 64, 1750-1761 (2025). (DOI: 10.1021/acs.biochem.4c00737) (abstract)
Molecular Dynamics Analysis of the Solid-State Bonding Mechanism and High Strain Rate Response for (111)-Oriented Nanotwinned Silver, SC Liu and S Zhao and DL Zhang and TY Wang and C Liang and SJ Shi and H Li and XC Zhao and G Zhang and YJ Huo, ACS APPLIED MATERIALS & INTERFACES, 17, 23308-23321 (2025). (DOI: 10.1021/acsami.5c00590) (abstract)
APEX: an automated cloud-native material property explorer, ZY Li and TQ Wen and YZ Zhang and XZJ Liu and CQ Zhang and ASLS Pattamatta and XG Gong and BL Ye and H Wang and LF Zhang and DJ Srolovitz, NPJ COMPUTATIONAL MATERIALS, 11, 88 (2025). (DOI: 10.1038/s41524-025-01580-y) (abstract)
Structures and Ion Transport Properties of Hydrate-Melt Electrolytes: A Machine-Learning Potential Molecular Dynamics Study, Y Okuno, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 3639-3651 (2025). (DOI: 10.1021/acs.jpcb.4c07559) (abstract)
First-principles and machine learning insights into the design of DOTT- carbon and its lithium-ion storage capacity, KAL Lima and AVP Abreu and AMA Silva and LA Ribeiro, JOURNAL OF MATERIALS CHEMISTRY A, 13 (2025). (DOI: 10.1039/d5ta01619c) (abstract)
Diffusion Models and Generative Artificial Intelligence: Frameworks, Applications and Challenges, P Kumar, ARCHIVES OF COMPUTATIONAL METHODS IN ENGINEERING, 32, 4049-4092 (2025). (DOI: 10.1007/s11831-025-10266-z) (abstract)
Physics-informed, dual-objective optimization of high-entropy-alloy nanozymes by a robotic AI chemist, M Luo and ZK Xie and HR Li and BC Zhang and JQ Cao and Y Huang and H Qu and Q Zhu and LJ Chen and J Jiang and Y Luo, MATTER, 8, 102009 (2025). (DOI: 10.1016/j.matt.2025.102009) (abstract)
Effect of surfactants C12PO6 and SW320 on oil/CO2 minimum miscibility pressure of unconventional liquid reservoirs-molecular dynamics simulation study, ZZ Dong and T Hou and WR Li and CB Hou and CH Guo and ZR Yang and XL Ma, GEOENERGY SCIENCE AND ENGINEERING, 251, 213863 (2025). (DOI: 10.1016/j.geoen.2025.213863) (abstract)
Intrinsic toughening in monolayer amorphous carbon nanocomposites, B Shin and B Ni and CT Toh and D Steinbach and ZZ Yang and LM Sassi and Q Ai and KD Niu and JH Lin and K Suenaga and YM Han and MJ Buehler and B Özyilmaz and J Lou, MATTER, 8, 102000 (2025). (DOI: 10.1016/j.matt.2025.102000) (abstract)
Porous carbon nitride fullerenes: a novel family of porous cage molecules, ZG Fthenakis and NN Lathiotakis, NANOSCALE HORIZONS, 10, 1184-1191 (2025). (DOI: 10.1039/d5nh00091b) (abstract)
Strong and thermally stable nanocrystalline Cu-Al alloy via Al segregation, KX Zhou and LL Wang and YH Zhao and SB Jin and QZ Mao and SJ Shi and LL Ma and RS Zhang and JZ Liu, INTERNATIONAL JOURNAL OF EXTREME MANUFACTURING, 7, 025101 (2025). (DOI: 10.1088/2631-7990/ad9367) (abstract)
Study on the strengthening mechanism of graphene and crystalline Cu3Fe on amorphous Fe3Cu, YC Liang and SC Zhou and C Yang and LL Zhou and Q Chen, PHYSICA SCRIPTA, 100, 045913 (2025). (DOI: 10.1088/1402-4896/adbabe) (abstract)
Concentration dependence of the retarding effect on tungsten recrystallization under high-dose helium ion implantation, JG Peng and YF Lu and XL Zhu and TG Zhang and HF Song and BC Li and L Cheng and XC Meng and HX Xie and SJ Hao and YH Li and LY Liang and Y Yuan and GH Lu, NUCLEAR FUSION, 65, 046017 (2025). (DOI: 10.1088/1741-4326/adbcc5) (abstract)
Mechanisms of MoS2 dry film lubricant behavior at low temperatures, A Faiyad and FH Bhuiyan and A Vellore and DA Johnson and A Kennett and A Martini, FRICTION, 13, 9441020 (2025). (DOI: 10.26599/FRICT.2025.9441020) (abstract)
Atomic-scale study on the deformation mechanism of nanofabrication in nickel-based single-crystal superalloys embedded with NbC particles, B Song and WT Shi and Q Lu and M Zheng and WH Chen and ZX Zhu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 281 (2025). (DOI: 10.1007/s00339-025-08404-2) (abstract)
Effect of defect on mechanical properties of two-dimensional MoS2 membranes, VT Pham and TK Huynh and LHT Do and TN Vu, PHYSICA SCRIPTA, 100, 045407 (2025). (DOI: 10.1088/1402-4896/adbd83) (abstract)
Revealing the mechanism of significant enhancement in interfacial thermal transport in silicon-based ceramic crystalline/amorphous matrix composite phase change materials, LY Li and L Qiu and N Cao and L Xu and LZ Yang and J Lin and YH Feng, RARE METALS, 44, 4107-4118 (2025). (DOI: 10.1007/s12598-025-03301-2) (abstract)
Twist-assisted intrinsic toughening in two-dimensional transition metal dichalcogenides, XD Zheng and SZ Feng and CS Tsang and QH Thi and W Han and LW Wong and HJ Liu and CS Lee and SP Lau and TH Ly and ZP Xu and J Zhao, NATURE MATERIALS, 24 (2025). (DOI: 10.1038/s41563-025-02193-y) (abstract)
A predictive machine learning force-field framework for liquid electrolyte development, S Gong and YM Zhang and ZL Mu and ZC Pu and HY Wang and X Han and Z Yu and MY Chen and TZ Zheng and Z Wang and LF Chen and ZZ Yang and XJ Wu and SC Shi and WH Gao and W Yan and L Xiang, NATURE MACHINE INTELLIGENCE, 7, 543-552 (2025). (DOI: 10.1038/s42256-025-01009-7) (abstract)
Nanostructure Evolution and Rupture Mechanisms in Layered Fe-Cr-Ni Alloy under Multiaxial Tensile Deformation: A Molecular Dynamics Study, A Kumar and A Kumar and S Kumar, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 34, 24542-24555 (2025). (DOI: 10.1007/s11665-025-11055-2) (abstract)
Design and Characterization of DNA-Driven Condensates: Regulating Topology, Mechanical Properties, and Immunorecognition, E Skelly and CJ Bayard and J Jarusek and B Clark and LP Rebolledo and Y Radwan and P Nguyen and M Andrade-Muñoz and TA Deaton and A Lushnikov and SJ LeBlanc and AV Krasnoslobodtsev and YG Yingling and KA Afonin, ACS APPLIED MATERIALS & INTERFACES, 17, 22322-22336 (2025). (DOI: 10.1021/acsami.5c00428) (abstract)
Microscopic kinetics of scission and reformation in the pyrolysis of nitrocellulose, CW Liu and HJ Qian and Q Wang and JK Qiu and YJ Ding and C Lian and HL Liu, AICHE JOURNAL, 71 (2025). (DOI: 10.1002/aic.18844) (abstract)
Machine learning molecular dynamics study of thermal boundary resistance between barrierless interconnect metals and SiO2 interlayer dielectric, S Hashimoto and Y Nishimura and T Watanabe, JAPANESE JOURNAL OF APPLIED PHYSICS, 64, 04SP03 (2025). (DOI: 10.35848/1347-4065/adb9f2) (abstract)
Dissecting and Mitigating Semantic Discrepancy in Stable Diffusion for Image-to-Image Translation, YF Yuan and GQ Yang and JZ Wang and H Zhang and HM Shan and FY Wang and JP Zhang, IEEE-CAA JOURNAL OF AUTOMATICA SINICA, 12, 705-718 (2025). (DOI: 10.1109/JAS.2024.124800) (abstract)
Surface Effect of Small Nanocrystals on the Accuracy of Structural Parameters Obtained by Pair Distribution Function Analysis, M Batyrow and H Öztürk, CRYSTAL GROWTH & DESIGN, 25, 2376-2391 (2025). (DOI: 10.1021/acs.cgd.4c01495) (abstract)
Elastomer Mechanics of Cross-Linked Linear-Ring Polymer Blends, ST Zhang and TC O'Connor and GS Grest and T Ge, ACS MACRO LETTERS, 14, 509-515 (2025). (DOI: 10.1021/acsmacrolett.5c00095) (abstract)
Dual-functional Quercus palustris leaves extract as a sustainable corrosion inhibitor for low-carbon steel and its biomedical potential: Electrochemical, biological, and computational insights, R Haldhar and CJ Raorane and V Bachhar and KP Katin and E Berdimurodov and GA Shazly and SC Kim, SUSTAINABLE MATERIALS AND TECHNOLOGIES, 44, e01378 (2025). (DOI: 10.1016/j.susmat.2025.e01378) (abstract)
Wetting state and ice nucleation on nanostructured hydrophobic surfaces: A molecular dynamics study, BB Wang and JW Yu and W Yang and ZM Xu, PHYSICS OF FLUIDS, 37, 042104 (2025). (DOI: 10.1063/5.0266215) (abstract)
Gravitational intensity influence on the flow behavior of viscoelastic fluids in direct ink writing, ZL Liu and JY Wang and WJ Yuan and DJ Liu and HX Li and F Chen, PHYSICS OF FLUIDS, 37, 043103 (2025). (DOI: 10.1063/5.0259944) (abstract)
Atomic-scale insights into the effect of interlayer spacing on the tensile mechanical properties of Ti-TiAl laminated composites, Q Zhu and Z Zhang and M Chen and LF Zhang and K Liu and GH Fan and P Zhang, MATERIALS TODAY COMMUNICATIONS, 45, 112381 (2025). (DOI: 10.1016/j.mtcomm.2025.112381) (abstract)
Effect of thermal gradient on interfacial energy and its anisotropy of pure Al, A Swamy and P Choudhury, MATERIALS TODAY COMMUNICATIONS, 45, 112283 (2025). (DOI: 10.1016/j.mtcomm.2025.112283) (abstract)
Controlling grain boundary mobility in phase-field-crystal model, ZX Xiao and X Su and D Mordehai and N Wang, COMPUTATIONAL MATERIALS SCIENCE, 253, 113869 (2025). (DOI: 10.1016/j.commatsci.2025.113869) (abstract)
Atomistic molecular dynamics simulations of the tensile strength properties of polymer-calcite systems, KY Hue and DA Damasceno and MTM Maung and PF Luckham and OK Matar and EA Müller, COMPUTATIONAL MATERIALS SCIENCE, 253, 113866 (2025). (DOI: 10.1016/j.commatsci.2025.113866) (abstract)
Thermally stable thin-film nanocomposite nanofiltration membranes confined by MoS2 nanosheets for high temperature separation, WL Li and P Fu and WT Lin and ZL Zhang and XW Luo and ZK Xu and LS Wan, SEPARATION AND PURIFICATION TECHNOLOGY, 366, 132739 (2025). (DOI: 10.1016/j.seppur.2025.132739) (abstract)
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Atomistic simulations of short-range ordering with light interstitials in Inconel superalloys, TD Dolezal and E Tekoglu and JS Bae and GD Sim and R Freitas and J Li, COMPUTATIONAL MATERIALS SCIENCE, 253, 113858 (2025). (DOI: 10.1016/j.commatsci.2025.113858) (abstract)
Molecular dynamics simulations of collision cascades in polycrystalline tungsten, LX Liu and MX Jiang and N Gao and YC Chen and WY Hu and HQ Deng, CHINESE PHYSICS B, 34, 046103 (2025). (DOI: 10.1088/1674-1056/adb410) (abstract)
Topological constraint of ring fillers on the lamellar forming ABA-type tri-block copolymers using coarse-grained molecular dynamics simulations, K Hagita and T Murashima, POLYMER, 326, 128334 (2025). (DOI: 10.1016/j.polymer.2025.128334) (abstract)
Dependence of rate on complex grain boundary migration by ramped energy conserving orientational driving force method, TT Yu, MATERIALS TODAY COMMUNICATIONS, 45, 112351 (2025). (DOI: 10.1016/j.mtcomm.2025.112351) (abstract)
Tunable entanglement and strength with engineered staple-like particles: Experiments and discrete element models, S Pezeshki and Y Sohn and V Fouquet and F Barthelat, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 200, 106127 (2025). (DOI: 10.1016/j.jmps.2025.106127) (abstract)
Impact of interfacial layer structures on thermal boundary resistance in amorphous oxide heterointerfaces: a molecular dynamics study, Y Nishimura and R Watanabe and MMH Mahfuz and T Watanabe, JAPANESE JOURNAL OF APPLIED PHYSICS, 64, 045003 (2025). (DOI: 10.35848/1347-4065/adc2c0) (abstract)
Investigation of Resistive Switching in Au/MoS2/Au Using Reactive Molecular Dynamics and ab-initio Quantum Transport Calculations, AK Amaram and S Kharwar and TK Agarwal, IEEE ELECTRON DEVICE LETTERS, 46, 656-659 (2025). (DOI: 10.1109/LED.2025.3542957) (abstract)
Molecular insights into the fast hydrate formation in active ice, JR Duan and LM Wang and P Xiao and B Liu and Z Li and GJ Chen, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 80, 198-212 (2025). (DOI: 10.1016/j.cjche.2024.11.025) (abstract)
Revealing the roles of the solid-electrolyte interphase in designing stable, fast- charging, low- temperature Li- ion batteries, L Tao and HR Zhang and SR Shah and XX Yang and JW Lai and YJ Guo and JA Russell and DW Xia and JK Min and WB Huang and CG Shi and ZH Liang and DY Yu and S Hwang and H Xiong and LA Madsen and KJ Zhao and FF Shi and F Lin, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2420398122 (2025). (DOI: 10.1073/pnas.2420398122) (abstract)
Designing a quantum-accurate machine-learning potential to enable large-scale simulations of deuterium under shock, JX D'Souza and SX Hu and DI Mihaylov and VV Karasiev and VN Goncharov and S Zhang, PHYSICS OF PLASMAS, 32, 042701 (2025). (DOI: 10.1063/5.0254638) (abstract)
A physics-informed machine learning perspective to present the structures and properties of titanium matrixes and nanoclusters through atomic modeling, J Liu and L Zhang, NANOSCALE, 17, 11482-11501 (2025). (DOI: 10.1039/d4nr05156d) (abstract)
A study of self-diffusion coefficient and prediction model of nano- confined supercritical water, BW Zhang and J Zhang and XY Li and HT Wu and TJ Zhang and JY Wang and H Jin, PHYSICS OF FLUIDS, 37, 042014 (2025). (DOI: 10.1063/5.0268624) (abstract)
Influence of Au Substrate Crystal Structure on Ag-Au Interdiffusion for WBG Packaging, BW Zhang and ZH Gao and ZY Zhao and Y Liu and DH Li and YH Mei, IEEE TRANSACTIONS ON COMPONENTS PACKAGING AND MANUFACTURING TECHNOLOGY, 15, 858-867 (2025). (DOI: 10.1109/TCPMT.2025.3545544) (abstract)
Mean-Squared Energy Difference for Exploring Potential Energy Landscapes of Supercooled Liquids, DM Zhang and DY Sun and XG Gong, CHINESE PHYSICS LETTERS, 42, 056301 (2025). (DOI: 10.1088/0256-307X/42/5/056301) (abstract)
A bead random generation method revealing structure-function relation of magnetorheological fluids with arbitrary morphology particles, K Wang and B Liu and YQ Xu and HX Deng and XL Gong, PHYSICS OF FLUIDS, 37, 042024 (2025). (DOI: 10.1063/5.0260409) (abstract)
Bond Characteristic-Dependent Viscosity Variations in CaF2-SiO2-Al2O3-MgO Welding Fluxes, H Yuan and Y Zhang and H Liu and Z Li and C Wang, WELDING JOURNAL, 104, 107S-118S (2025). (DOI: 10.29391/2025.104.009) (abstract)
ARC-DPA 1-MeV Neutron Fluence Equivalence Model for GaAs, N Asper and J Jones, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 72, 1335-1342 (2025). (DOI: 10.1109/TNS.2025.3531319) (abstract)
Computing virtual dark-field X-ray microscopy images of complex discrete dislocation structures from large-scale molecular dynamics simulations, YF Wang and N Bertin and D Pal and SJ Irvine and K Katagiri and RE Rudd and LE Dresselhaus-Marais, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 58, 458-468 (2025). (DOI: 10.1107/S1600576725000949) (abstract)
Phonon Thermal Transport at Interfaces of Graphene/Quasi-Hexagonal Phase Fullerene Heterostructure, RP Wang and TT Yu and MA Shakoori and MJ Han and YX Hu and HK Tang and HP Li, CHINESE PHYSICS LETTERS, 42, 046601 (2025). (DOI: 10.1088/0256-307X/42/4/046601) (abstract)
Protein aging dynamics: A perspective from non-equilibrium coarse- grained models, Y Shan and CL Ren and YQ Ma, CHINESE PHYSICS B, 34, 058301 (2025). (DOI: 10.1088/1674-1056/adbd16) (abstract)
Atomic-scale understanding of martensitic transformation and transition-induced twinning in deformed Fe-Mn alloys, HB Zhang and HK Li and XQ Xiao and J Shen and M Song, JOURNAL OF CENTRAL SOUTH UNIVERSITY, 32, 1211-1222 (2025). (DOI: 10.1007/s11771-025-5931-5) (abstract)
Shear and Bulk Viscosities of Water up to 1.6 GPa and Anomaly in the Structural Relaxation Time, J Eichler and J Stefanski and JM Roca and I Daniel and B Issenmann and C Valeriani and F Caupin, PHYSICAL REVIEW LETTERS, 134, 134101 (2025). (DOI: 10.1103/PhysRevLett.134.134101) (abstract)
The Structure, Shape, and Sizes of Swift Heavy Ion Tracks in Polyethylene, PA Babaev and AE Volkov, BULLETIN OF THE LEBEDEV PHYSICS INSTITUTE, 52, 166-172 (2025). (DOI: 10.3103/S1068335625600330) (abstract)
Liquid Crystal-Engineered Polydimethylsiloxane: Enhancing Intrinsic Thermal Conductivity through High Grafting Density of Mesogens, HT Zhang and YQ Guo and YZ Zhao and QY Zhu and MK He and H Guo and XT Shi and KP Ruan and J Kong and JW Gu, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 64, e202500173 (2025). (DOI: 10.1002/anie.202500173) (abstract)
Correlation between thermodynamic stability and mechanical properties of Cu50Zr50 metallic glasses: Insights from atomistic simulations, SD Feng and L Li and XQ Lu and YJ Wang and KL Ngai and MZ Li and WH Wang and LM Wang and RP Liu, PHYSICAL REVIEW B, 111, 144105 (2025). (DOI: 10.1103/PhysRevB.111.144105) (abstract)
Enhanced mechanical and interfacial features of graphene-woven fabric/polyethylene nanocomposites: molecular dynamics study, N Mousavi and J Davoodi, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 297 (2025). (DOI: 10.1007/s00339-025-08420-2) (abstract)
Mechanism and Damage Model for the Dynamic Tensile Fracture of Liquid Aluminum Containing He Bubbles, TT Zhou and FQ Zhao and HQ Zhou and FG Zhang and JW Yin, ACTA METALLURGICA SINICA, 61, 643-652 (2025). (DOI: 10.11900/0412.1961.2023.00175) (abstract)
The ExaNeSt Prototype: Evaluation of Efficient HPC Communication Hardware in an ARM-based Multi-FPGA Rack, M Ploumidis and F Chaix and N Chrysos and M Assiminakis and N Kallimanis and N Kossifidis and M Nikoloudakis and N Dimou and M Gianioudis and G Ieronymakis and A Ioannou and G Kalokerinos and P Xirouchakis and A Damianakis and M Ligerakis and T Vavouris and M Katevenis and V Papaefstathiou and M Marazakis and I Mavroidis, ACM TRANSACTIONS ON RECONFIGURABLE TECHNOLOGY AND SYSTEMS, 18, 24 (2025). (DOI: 10.1145/3715152) (abstract)
TAILORING THERMAL PROPERTIES OF TIRE RUBBERS: ATOMIC-SCALE INSIGHTS FROM REVERSE NONEQUILIBRIUM MOLECULAR DYNAMICS SIMULATIONS, S Pahari and B Guria and AU Sen and P Ghosh and R Mukhopadhyay, RUBBER CHEMISTRY AND TECHNOLOGY, 98, 329-339 (2025). (DOI: 10.5254/rct.24.00066) (abstract)
Tribological Performance of Carbon Nanospheres as Lubricant Additives: Insights From Molecular Dynamics Simulation and Experimental Analysis, B Wu and L Zhu and YY Sun and SJ Wu, JOURNAL OF TRIBOLOGY-TRANSACTIONS OF THE ASME, 147, 042201 (2025). (DOI: 10.1115/1.4067691) (abstract)
Spontaneous heat current and ultra-high thermal rectification in asymmetric graphene: a molecular dynamics simulation, F Yousefi and O Farzadian and M Shafiee, NANOTECHNOLOGY, 36, 135401 (2025). (DOI: 10.1088/1361-6528/ada9a5) (abstract)
Transportation behaviour of OH and H2O2 in plasma-treated water, HF Poggemann and S Schüttler and AL Schöne and E Jess and L Schücke and T Jacob and AR Gibson and J Golda and CS Jung, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 58, 135208 (2025). (DOI: 10.1088/1361-6463/adafba) (abstract)
Scalable and accurate simulation of electrolyte solutions with quantum chemical accuracy, JJ Zhang and J Pagotto and T Gould and TT Duignan, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 6, 015053 (2025). (DOI: 10.1088/2632-2153/adaf76) (abstract)
Notable Thermoelectric Performance of Laterally Arranged Si Nanowires: Constriction Engineering as a Promising Pathway, P Henadeera and N Samaraweera and C Ranasinghe and A Wijewardane, SILICON, 17, 1717-1727 (2025). (DOI: 10.1007/s12633-025-03315-6) (abstract)
Effect of tensile loading on irradiation creep behavior of graphite crystal: a molecular dynamics study, DB Xiong and DKL Tsang, NUCLEAR SCIENCE AND TECHNIQUES, 36, 90 (2025). (DOI: 10.1007/s41365-025-01675-7) (abstract)
Hydrogen diffusion in magnesium using machine learning potentials: a comparative study, A Angeletti and L Leoni and D Massa and L Pasquini and S Papanikolaou and C Franchini, NPJ COMPUTATIONAL MATERIALS, 11, 85 (2025). (DOI: 10.1038/s41524-025-01555-z) (abstract)
Yielding behaviour of active particles in bulk and in confinement, Y Goswami and GV Shivashankar and S Sastry, NATURE PHYSICS, 21 (2025). (DOI: 10.1038/s41567-025-02843-7) (abstract)
Influence of Carbon Dioxide on Micro-Cracking in Calcite: An Atomistic Scale Investigation, FY Wu and MM Hu, JOURNAL OF GEOPHYSICAL RESEARCH- SOLID EARTH, 130, e2024JB030896 (2025). (DOI: 10.1029/2024JB030896) (abstract)
Load-Induced Shear Band Formation in Microscale Epoxy Materials, J Mittelhaus and J Konrad and J Jacobs and P Röttger and R Meissner and B Fiedler, JOURNAL OF POLYMER SCIENCE, 63, 2174-2186 (2025). (DOI: 10.1002/pol.20241162) (abstract)
Granular flow in a wedge-shaped hopper with smooth walls and radial gravity: Theory and simulations, AF Momin and D Khakhar, PHYSICAL REVIEW FLUIDS, 10, 034303 (2025). (DOI: 10.1103/PhysRevFluids.10.034303) (abstract)
Improved low-stress thermoplastic forming of TiAl alloys via dislocation behavior under mechanical vibration, MH Sun and X Nie and ZW Chen and LS Liang and L Guo and MJ Wang and C Zhao and LX Li, JOURNAL OF ALLOYS AND COMPOUNDS, 1022, 180030 (2025). (DOI: 10.1016/j.jallcom.2025.180030) (abstract)
Exploring microstructure evolution in CoCrFeNi high-entropy alloy during laser powder bed fusion: A molecular dynamics simulation, YF Shi and HY Chen and Y Liu and YG Wang and K Kosiba, JOURNAL OF ALLOYS AND COMPOUNDS, 1022, 179955 (2025). (DOI: 10.1016/j.jallcom.2025.179955) (abstract)
Ultrasonic vibration enhanced friction stir welding of titanium to aluminum, XK Zhang and FY Zhao and L Li and L Shi and CS Wu and A Kumar and S Mironov, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 291, 110191 (2025). (DOI: 10.1016/j.ijmecsci.2025.110191) (abstract)
Ridge-twin boundaries as prolific dislocation sources in low stacking- fault energy metals and alloys, XQ Fu and YJ Chen and J Ding and C Ozsoy-Keskinbora and G Yang and Y Fang and ES Park and Z Zhang and RO Ritchie and E Ma and Q Yu, ACTA MATERIALIA, 290, 120957 (2025). (DOI: 10.1016/j.actamat.2025.120957) (abstract)
Surfactants intervened construction of NF membranes for lithium extraction in high Mg2+/Li+ ratio and high concentration environments, R Jia and HX Li and ZL Xu and XG Jin and LK Wu and HH Ping and XH Ma and SJ Xu, JOURNAL OF MEMBRANE SCIENCE, 726, 124048 (2025). (DOI: 10.1016/j.memsci.2025.124048) (abstract)
Molecular Dynamics Simulation of the Impact of Functional Head Groups and Chain Lengths of PFAS Degradation Using Ultrasound Technology, BB de Souza and JA Kewalramani and RW Marsh and J Meegoda, WATER, 17, 1025 (2025). (DOI: 10.3390/w17071025) (abstract)
Substrate-dependent deposition of Cu thin films by molecular dynamics simulations, SH Dong and AR Yang and YH Fu and CB Su, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 8994-9004 (2025). (DOI: 10.1039/d4cp04405c) (abstract)
High Cu-Cu Bonding Strength Achievement Using Micron Copper Particles Under Formic Acid Atmosphere, BF Li and YY Luo and DJ Li and DM Li and BB Yang and BL Gong and SF Han and SL He and M Cai, PROCESSES, 13, 1042 (2025). (DOI: 10.3390/pr13041042) (abstract)
Nonmonotonic Enhancement of Friction Regulation via Strain-Induced Moire Patterns on MoS2 Substrate Surface, Y Dong and CJ Zhang and R Deng and Y Tao and YX Zhang, ACS APPLIED MATERIALS & INTERFACES, 17, 22068-22078 (2025). (DOI: 10.1021/acsami.5c01833) (abstract)
Molecular investigation of pyrolysis and thermal gasification pathways in polyethylene microplastics degradation, TBT Truong and D Ha and HD Tong and TT Trinh, CHEMICAL ENGINEERING AND PROCESSING-PROCESS INTENSIFICATION, 213, 110285 (2025). (DOI: 10.1016/j.cep.2025.110285) (abstract)
Optimal user-defined directional overcurrent relay coordination considering different operating modes of microgrid, R Tiwari and R Chitranshi and D Jaiswal and P Dubey, INTERNATIONAL JOURNAL OF GREEN ENERGY, 22, 3045-3062 (2025). (DOI: 10.1080/15435075.2025.2482760) (abstract)
Revisiting Many-Body Interaction Heat Current and Thermal Conductivity Calculations Using the Moment Tensor Potential/LAMMPS Interface, ST Tai and C Wang and RH Cheng and Y Chen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 3649-3657 (2025). (DOI: 10.1021/acs.jctc.4c01659) (abstract)
Effect of vacuum brazing and rotary friction welding on microstructure and mechanical properties of laminated steel and nickel alloy joints, E Scherman and JY Chen and K Lipiäinen and C Nutakor and HK Yeddu and J Sopanen, WELDING IN THE WORLD, 69, 2123-2141 (2025). (DOI: 10.1007/s40194-025-02025-2) (abstract)
High strain rate molecular dynamics simulations of pre-existing edge dislocation in Al, Cu and Ni: Arrhenius to non-Arrhenius transition, A Verma and SK Singh and NK Rawat and N Jain, MOLECULAR SIMULATION, 51, 396-406 (2025). (DOI: 10.1080/08927022.2025.2484321) (abstract)
Motion of fullerene nanomachines on thermally activated curved gold substrates, S Seifi and H Shaygani and MA Bakhtiari and SMHR Demneh and M Fathi and A Shamloo, SCIENTIFIC REPORTS, 15, 10892 (2025). (DOI: 10.1038/s41598-025-95076-w) (abstract)
Multi-Scale insights into competitive adsorption of CO2-CH4-N2 ternary mixtures on MIL-101(Cr): From molecular behaviour to process simulation, YM Shao and LL Huang and W Li and YJ Shi and SH Ju, SEPARATION AND PURIFICATION TECHNOLOGY, 365, 132691 (2025). (DOI: 10.1016/j.seppur.2025.132691) (abstract)
Molecular dynamics study of the effect of heat treatment on residual stress and microdefect in SiCp/Al, Y Shi and YN Xiong and Q Zhang and XB Li and CC Yin and JZ He and X Luo and J Wang, MATERIALS TODAY COMMUNICATIONS, 45, 112332 (2025). (DOI: 10.1016/j.mtcomm.2025.112332) (abstract)
Superior strength-ductility synergy of Al-Si-Cu-Mg alloys achieved by regulating solute clusters and precipitates: Experimental validation and numerical simulation, LW Xue and HL Jia and JK Wang and M Zha and SB Jin and HY Wang, INTERNATIONAL JOURNAL OF PLASTICITY, 188, 104320 (2025). (DOI: 10.1016/j.ijplas.2025.104320) (abstract)
Structural and mechanical properties of W-Cu compounds characterized by a neural-network-based potential, JC Liu and T Chen and S Mao and MH Chen, COMPUTATIONAL MATERIALS SCIENCE, 253, 113825 (2025). (DOI: 10.1016/j.commatsci.2025.113825) (abstract)
Understanding the effect of annealing temperature on Hot-Rolled pure Mo Sheet: Investigations from Texture, deformation Behavior, and mechanical properties, WB Liu and YC Li and W Zhang and XQ Gao and BJ Wang and X Zhang and YC Yang and XH Lin and JF Li and HL Xu, MATERIALS & DESIGN, 253, 113889 (2025). (DOI: 10.1016/j.matdes.2025.113889) (abstract)
Challenges in determining the thermal conductivity of core-shell nanowires by atomistic simulation, A Seifi and M Ghasemi and M Kateb and P Marashi, JOURNAL OF CHEMICAL PHYSICS, 162, 124706 (2025). (DOI: 10.1063/5.0246759) (abstract)
Thermal conductivity of the layered titanate K0.8Li0.27Ti1.73O4 explored by a deep learning interatomic potential, Y Gao and XS Wang and HY Yuan and HY Xu, JOURNAL OF CHEMICAL PHYSICS, 162, 124702 (2025). (DOI: 10.1063/5.0255515) (abstract)
A Systematic Approach for Incorporating Structural Flexibility in High- Throughput Computational Screening of Metal-Organic Frameworks for Xylene Separation, SA Mohamed and R Zheng and NX Zhu and D Zhao and JW Jiang, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 12251-12262 (2025). (DOI: 10.1021/jacs.5c01749) (abstract)
Understanding dynamics in coarse-grained models. V. Extension of coarse-grained dynamics theory to non-hard sphere systems, J Jin and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 162, 124114 (2025). (DOI: 10.1063/5.0254388) (abstract)
DeePMD-GNN: A DeePMD-kit Plugin for External Graph Neural Network Potentials, JZ Zeng and TJ Giese and D Zhang and H Wang and DM York, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 65, 3154-3160 (2025). (DOI: 10.1021/acs.jcim.4c02441) (abstract)
Molecular Dynamics Simulations for the Prediction of the Conformational, Dynamic, and Thermal Properties of Poly(phenylsulfone) (PPSU) and Their Dependence on Molecular Weight, EN Skountzos and A Ravichandran and M Lizcano and JW Lawson, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 7360-7369 (2025). (DOI: 10.1021/acs.iecr.4c04601) (abstract)
Nature-inspired hierarchical building materials with low CO2 emission and superior performance, JY Jiang and H Wang and JL Lin and FJ Wang and ZY Liu and LG Wang and ZJ Li and YL Li and YJ Li and ZY Lu, NATURE COMMUNICATIONS, 16, 3018 (2025). (DOI: 10.1038/s41467-025-58339-8) (abstract)
Phonon Dissipation of Atomic-Scale Fatigue in Phosphorene with Zigzag and Armchair Directions, Y Dong and JG Wang and Y Tao and FT Yang and XY Tang and B Shi and YF Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 6901-6911 (2025). (DOI: 10.1021/acs.jpcc.5c01158) (abstract)
A theoretical model of gas diffusivity in graphene nanochannels, RF Zhou and R Wang and TY Wu and QY Wang and CZ Sun, JOURNAL OF CHEMICAL PHYSICS, 162, 124110 (2025). (DOI: 10.1063/5.0251329) (abstract)
Iterative charge equilibration for fourth-generation high-dimensional neural network potentials, E Kocer and A Singraber and JA Finkler and P Misof and TW Ko and C Dellago and J Behler, JOURNAL OF CHEMICAL PHYSICS, 162, 124106 (2025). (DOI: 10.1063/5.0252566) (abstract)
Dimerization of model polymer chains under nonequilibrium conditions, S Mondal and V Mahajan and B Bagchi, JOURNAL OF CHEMICAL PHYSICS, 162, 124904 (2025). (DOI: 10.1063/5.0249314) (abstract)
Thermostatting nonequilibrium systems: A thermal energy constraint for systems under directive perturbations, JPM Cordeiro and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 162, 124112 (2025). (DOI: 10.1063/5.0257970) (abstract)
Deciphering the full spectrum of phonon scattering by point defects, YD Sun and J Han and YG Zhou and B Xu, JOURNAL OF APPLIED PHYSICS, 137, 125107 (2025). (DOI: 10.1063/5.0259796) (abstract)
Atomic-level mechanisms of methane absorption in silica-based porous materials with non-uniform faults: Enhancing adsorption via surface faults, MY Yang and B Yang and XJ Meng and Q Sheng and L Guo and C Bi and M Du, APPLIED SURFACE SCIENCE, 698, 163069 (2025). (DOI: 10.1016/j.apsusc.2025.163069) (abstract)
Modulating competitive adsorption of hybrid self-assembled molecules for efficient wide-bandgap perovskite solar cells and tandems, CY Shi and JN Wang and X Lei and QS Zhou and WT Wang and ZC Yang and SW Liu and JQ Zhang and H Zhu and R Chen and YY Pan and ZT Tan and WG Liu and ZJ Zhao and ZH Cai and XJ Qin and ZG Zhao and JB Li and ZH Liu and W Chen, NATURE COMMUNICATIONS, 16, 3029 (2025). (DOI: 10.1038/s41467-025-58111-y) (abstract)
In-plane dynamic crushing and energy absorption of three-dimensional graphene, XL Li and JG Guo and ZN Zhao and LJ Zhou and XR Zhang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 291, 110146 (2025). (DOI: 10.1016/j.ijmecsci.2025.110146) (abstract)
Study of decahedral multimetallic nanoparticles using large-angle convergent-beam electron diffraction, B Rogers and CER da Silva and JP Palomares-Báez and JJV Salazar and JLR López and JM Montejano-Carrizales and MJ Yacamán, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 8368-8376 (2025). (DOI: 10.1039/d5cp00109a) (abstract)
Investigation of graphene coating effects on the tribological properties of polycrystalline gallium arsenide during nanoscratching, LH Zhang and Q Chen and TH Gao and M Xu and Q Xie, MICRO AND NANOSTRUCTURES, 204, 208132 (2025). (DOI: 10.1016/j.micrna.2025.208132) (abstract)
Machine learning interatomic potential for the low-modulus Ti-Nb-Zr alloys in the vicinity of dynamical instability, B Mukhamedov and F Tasnádi and IA Abrikosov, MATERIALS & DESIGN, 253, 113865 (2025). (DOI: 10.1016/j.matdes.2025.113865) (abstract)
Investigating the corrosion inhibition mechanism of chitosan for steels in acidic environments: Experimental and computational studies, D Kumar and P Khullar and V Jain and R Prakash and B Rai, JOURNAL OF MOLECULAR STRUCTURE, 1337, 142057 (2025). (DOI: 10.1016/j.molstruc.2025.142057) (abstract)
Performance evaluation and failure analysis of Na3.5Fe2.5(PO4)1.5P2O7‖hard carbon sodium-ion batteries: Implications for large-capacity full-cell configurations, JH Teng and KB Zhang and BH Dai and LY Lei and SC Liu and TM Lu and JJ Huang and FM Yang and H Li and X Tang and J Li, ENERGY, 323, 135844 (2025). (DOI: 10.1016/j.energy.2025.135844) (abstract)
Radial thermal transport from heated silicon nanowires: Molecular dynamics simulations and compact engineering models, A Burenkov and P Pichler, CASE STUDIES IN THERMAL ENGINEERING, 69, 106056 (2025). (DOI: 10.1016/j.csite.2025.106056) (abstract)
Dislocation properties in BCC refractory compositionally complex alloys from atomistic simulations, JT Li and HX Xu, COMPUTATIONAL MATERIALS SCIENCE, 253, 113859 (2025). (DOI: 10.1016/j.commatsci.2025.113859) (abstract)
Molecular Dynamics Simulation of Polymer Concrete Enhanced by Carbon Nanoparticles: Effect of Surface Functional Groups, KX Zhang and DS Hou and SC Li and MH Wang, LANGMUIR, 41, 8975-8984 (2025). (DOI: 10.1021/acs.langmuir.5c00346) (abstract)
In-Situ Study of Heterogeneous Crystal Growth of Gold Nanoparticles on Hematite Facets, X Wang and SC Xue and X Qi and D Song and LL Liu and YT Zhao and P Chen and ML Sushko and KM Rosso and X Zhang, CHEMISTRY OF MATERIALS, 37, 2569-2580 (2025). (DOI: 10.1021/acs.chemmater.5c00065) (abstract)
Microscopic Mechanisms, Morphology, and Defect Formation in the Thermally Activated Crystallization of Methylammonium Lead Iodide, S Argiolas and C Caddeo and C Tantardini and JP Schone and D Dell'Angelo and A Filippetti and A Mattoni, ACS NANO, 19, 12827-12838 (2025). (DOI: 10.1021/acsnano.4c14732) (abstract)
Coarse-Grained Molecular Dynamics Simulation of Nucleation and Stability of Electrochemically Generated Nanobubbles, B Li and W Xiang and XH Dou and Y Wu and W Zhang and ZT Wang and JF Wang, LANGMUIR, 41, 8497-8509 (2025). (DOI: 10.1021/acs.langmuir.4c04049) (abstract)
Quantum Chemical Study on the Evolution of Sulfur Functional Groups during Char Burnout, B Schnieder and R Schmid and C Hättig, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 3300-3314 (2025). (DOI: 10.1021/acs.jpca.4c07973) (abstract)
Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate, PC Xie and YX Chen and WN E and R Car, PHYSICAL REVIEW B, 111, 094113 (2025). (DOI: 10.1103/PhysRevB.111.094113) (abstract)
Mechanism of the effect of nanostructured surfaces of various sizes and shapes on the bubble nucleation using molecular dynamics simulations, DY Gao and CR Zhao and JY Han and ZW Liu and ZY Sun and HL Bo, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 164, 108834 (2025). (DOI: 10.1016/j.icheatmasstransfer.2025.108834) (abstract)
Study on composition optimization and deformation mechanisms of non- equiatomic NiCoFe medium entropy alloys, YJ Chang and ZY Bai and X Guo and JQ Ren and JC Li and HT Xue and XF Lu, MATERIALS TODAY COMMUNICATIONS, 45, 112305 (2025). (DOI: 10.1016/j.mtcomm.2025.112305) (abstract)
Estimating fluid-solid interfacial free energies for wettabilities: A review of molecular simulation methods, YF Yang and AKN Nair and SY Sun and D Lau, ADVANCES IN COLLOID AND INTERFACE SCIENCE, 341, 103482 (2025). (DOI: 10.1016/j.cis.2025.103482) (abstract)
Exploring an n-type conducting polymer (BBL) as a potential gas sensing material for NH3 and H2S detection, S Sunny and SS Jena and SV Shah and B Gopalani and A Hazra and M Garg and S Ghosh, SCIENTIFIC REPORTS, 15, 10623 (2025). (DOI: 10.1038/s41598-025-93977-4) (abstract)
Molecular dynamics simulation of interfacial thermal conductance in RDX/ PVDF mixture explosives, ML Lu and ZY Zheng and YY Zeng and YQ Yang, COMPUTATIONAL MATERIALS SCIENCE, 253, 113857 (2025). (DOI: 10.1016/j.commatsci.2025.113857) (abstract)
Atomic Simulation of Wear and Slip Behavior Between Monocrystalline Silicon and 6H-SiC Friction Pair, JS Pan and JW Wu and DY Lei and H Liu and PY Zhao and B Zhao and J Liu and QS Yang, LUBRICANTS, 13, 147 (2025). (DOI: 10.3390/lubricants13040147) (abstract)
Entropic signature of resonant thermal transport: ordered form of heat conduction, A Beardo and P Rawte and CN Tsai and MI Hussein, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 481, 20240538 (2025). (DOI: 10.1098/rspa.2024.0538) (abstract)
Recent Advances and Applications of the Multi-verse Optimiser Algorithm: A Survey from 2020 to 2024, JJ Jui and MMI Molla and MA Ahmad and IT Hettiarachchi, ARCHIVES OF COMPUTATIONAL METHODS IN ENGINEERING, 32, 4491-4524 (2025). (DOI: 10.1007/s11831-025-10277-w) (abstract)
Molecular Dynamics Simulations of Single-Crystalline TSV-Cu Deformation Under Thermal Loads, FZ Li and CL Xu and XB Tian and WT Jiang and QY Wang and ZY Huang and HD Fan, ACTA MECHANICA SOLIDA SINICA, 38, 961-969 (2025). (DOI: 10.1007/s10338-025-00598-5) (abstract)
Manipulation of Ferroic Orders via Continuous Biaxial Strain Engineering in Multiferroic Bismuth Ferrite, JS Wang and S Xu and S Meyer and SY Wu and S Bandyopadhyay and X He and QY Miao and SS Huang and PZ Li and K Zhao and EJ Guo and C Ge and B Dupé and P Ghosez and K Chang and KJ Jin, ADVANCED SCIENCE, 12, 2417165 (2025). (DOI: 10.1002/advs.202417165) (abstract)
Development of an atomic cluster expansion potential for iron and its oxides, B Bienvenu and M Todorova and J Neugebauer and D Raabe and M Mrovec and Y Lysogorskiy and R Drautz, NPJ COMPUTATIONAL MATERIALS, 11, 81 (2025). (DOI: 10.1038/s41524-025-01574-w) (abstract)
Numerical Study of Self-Diffusion Coefficients for H2, O2, CO, and CH4 in Transcritical CO2 with Molecular Dynamics Simulation, TJ Zhang and BW Zhang and J Zhang and H Jin, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 7587-7597 (2025). (DOI: 10.1021/acs.iecr.4c04399) (abstract)
Interface Effects on Crystal Growth and Li Ion Dynamics in Sulfide Glass-Ceramics, K Fukuda and F Utsuno and A Matsuo and T Ohkubo, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 6454-6465 (2025). (DOI: 10.1021/acs.jpcc.4c08451) (abstract)
Investigation on the material removal mechanism of polycrystalline gold film nanomilling, YQ Geng and WH Zhu and L Chen and C Li and YD Yan and JQ Wang, PHYSICA B-CONDENSED MATTER, 707, 417164 (2025). (DOI: 10.1016/j.physb.2025.417164) (abstract)
Micro-mechanism of the size effect on the deformation homogeneity of Sb2Te3 semiconductors, QQ Liu and RX Jia and XL Gao and B Huang and GD Li and ZG Guo, DALTON TRANSACTIONS, 54, 7272-7280 (2025). (DOI: 10.1039/d5dt00343a) (abstract)
Temperature effects on Xe bubble structure and grain boundary migration in UO2: A molecular dynamics simulation, Z Guo and H Ma and DM Peng and HW Bao and ZP Sun and Y Xin and JB Zhang and F Ma, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 35, 743-753 (2025). (DOI: 10.1016/j.jmrt.2025.01.044) (abstract)
An improved reactive force field parameter optimization framework based on simulated annealing and particle swarm optimization algorithms, QH Sun and JH Zhong and PF Shi and HJ Xu and Y Wang, COMPUTATIONAL MATERIALS SCIENCE, 251, 113776 (2025). (DOI: 10.1016/j.commatsci.2025.113776) (abstract)
A practical guide to machine learning interatomic potentials - Status and future, R Jacobs and D Morgan and S Attarian and J Meng and C Shen and ZH Wu and CY Xie and JH Yang and N Artrith and B Blaiszik and G Ceder and K Choudhary and G Csanyi and ED Cubuk and BW Deng and R Drautz and X Fu and J Godwin and V Honavar and O Isayev and A Johansson and S Martiniani and SP Ong and I Poltavsky and K Schmidt and S Takamoto and AP Thompson and J Westermayr and BM Wood and B Kozinsky, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 35, 101214 (2025). (DOI: 10.1016/j.cossms.2025.101214) (abstract)
Circular RNAs: driving forces behind chemoresistance and immune evasion in bladder cancer, MJ Saadh and WS Hussein and AF Al-Hussainy and AK Bishoyi and MM Rekha and M Kundlas and V Kavitha and Z Aminov and SG Taher and M Alwan and M Jawad and H Mushtaq, NAUNYN-SCHMIEDEBERGS ARCHIVES OF PHARMACOLOGY, 398, 11161-11178 (2025). (DOI: 10.1007/s00210-025-04032-y) (abstract)
Surface Wear Behavior of Nanograined NbMoTaW Refractory High-Entropy Alloys via Nano-scratching Simulations, M Zhou and KM Pan and XY Zhou and SL Ye and SJ Du and HH Wu, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 38, 946-960 (2025). (DOI: 10.1007/s40195-025-01832-2) (abstract)
Constant-Potential Machine Learning Molecular Dynamics Simulations Reveal Potential-Regulated Cu Cluster Formation on MoS2, JW Zhou and YS Fu and L Liu and CE Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 6414-6422 (2025). (DOI: 10.1021/acs.jpcc.4c08188) (abstract)
Insights into Protein Unfolding under pH, Temperature, and Shear Using Molecular Dynamics Simulations, YH Jia and C Cocker and J Sampath, BIOMACROMOLECULES, 26, 2095-2105 (2025). (DOI: 10.1021/acs.biomac.4c00991) (abstract)
On the Physical Origins of Reduced Ionic Conductivity in Nanoconfined Electrolytes, KD Fong and CP Grey and A Michaelides, ACS NANO, 19, 13191-13201 (2025). (DOI: 10.1021/acsnano.4c18956) (abstract)
Subcritical Determination of the Frenkel Line in Liquid Nitrogen, the Emergent Final Picture, and a Universal Equation for the Coordination Number of Real Fluids, CG Pruteanu and AD Daramola and M Kirsz and CEA Robertson and LJ Jones and TR Wang and JS Loveday and GJ Ackland and OLG Alderman and JE Proctor, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 3420-3427 (2025). (DOI: 10.1021/acs.jpcb.5c00018) (abstract)
Transformer-based deep learning structure-conductance relationships in gold and silver nanowires, DY Lin and JJ Zou and YY Dong and YD Wang and YF Wang and S Sanvito and SM Hou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 7728-7739 (2025). (DOI: 10.1039/d4cp04605f) (abstract)
Simulation study on the strengthening mechanism of W/Mo nanolayered composites under tensile loading, LT Fan and HJ Wang and YC Liang and LL Zhou and YF Mo and ZZ Zheng and WH Ji and L Shen, MATERIALS TODAY COMMUNICATIONS, 45, 112300 (2025). (DOI: 10.1016/j.mtcomm.2025.112300) (abstract)
Computationally guided composition optimization of Ni50-xFe25Co25Cux for additive manufacturing, A Jarlöv and ZH Hu and WM Ji and SB Gao and YZ Lek and KBD Lau and A Ramesh and BY Li and P Wang and MLS Nai and K Zhou, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 293, 110151 (2025). (DOI: 10.1016/j.ijmecsci.2025.110151) (abstract)
Crystallization Instead of Amorphization in Collision Cascades in Gallium Oxide, JL Zhao and JG Fernández and A Azarov and R He and O Prytz and K Nordlund and MY Hua and F Djurabekova and A Kuznetsov, PHYSICAL REVIEW LETTERS, 134, 126101 (2025). (DOI: 10.1103/PhysRevLett.134.126101) (abstract)
Generating Ultrastable Glasses by Homogenizing the Local Virial Stress, F Leoni and J Russo and F Sciortino and T Yanagishima, PHYSICAL REVIEW LETTERS, 134, 128201 (2025). (DOI: 10.1103/PhysRevLett.134.128201) (abstract)
A modified Müller-Plathe method capable of quickly establishing an expected temperature difference in classical and ab initio molecular dynamics simulations for thermal transport calculations, XL Zhang and KP Yuan and YF Gao and XJ Gong and SY Yue and DW Tang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 8275-8285 (2025). (DOI: 10.1039/d4cp04251d) (abstract)
Co-expression of multi-genes for polynary perovskite electrocatalysts for reversible solid oxide cells, XX Zhang and HY He and Y Chen and GM Yang and X Xiao and HP Lv and YK Xiang and SX Wang and C Jiang and JH Li and Z Chen and SB Liu and N Yan and X Yong and AN Alodhayb and YM Pan and N Chen and JR Lin and X Tu and ZP Shao and YF Sun, NATURE COMMUNICATIONS, 16, 2868 (2025). (DOI: 10.1038/s41467-025-58178-7) (abstract)
In-situ catalysis of green lubricants into graphitic carbon by iron single atoms to reduce friction and wear, W Song and CY Zeng and XY Ma and JSS Wong and CK Ouyang and SY Sun and WW Zhang and JB Luo and X Chen and JJ Li, NATURE COMMUNICATIONS, 16, 2919 (2025). (DOI: 10.1038/s41467-025-58292-6) (abstract)
Thermal Transport in Polyethylene Reinforced with H/CH3/C2H5 Functionalized Graphene: A Molecular Dynamics Study, N Zarkhah and M Baghani and D George and A Rajabpour and M Baniassadi and M Aghaei, ENERGIES, 18, 1647 (2025). (DOI: 10.3390/en18071647) (abstract)
Complex Networks in Phase-Separating Gels: A Computer Simulation Study, GF Beer, POLYMERS, 17, 880 (2025). (DOI: 10.3390/polym17070880) (abstract)
A fine-tuned large language model based molecular dynamics agent for code generation to obtain material thermodynamic parameters, ZF Shi and CX Xin and T Huo and YT Jiang and BW Wu and XY Chen and W Qin and XJ Ma and G Huang and ZY Wang and X Jing, SCIENTIFIC REPORTS, 15, 10295 (2025). (DOI: 10.1038/s41598-025-92337-6) (abstract)
Comment on 'Pressure of Coulomb systems with volume-dependent long- range potentials', L Li and JY Liang and ZL Xu, JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 58, 088001 (2025). (DOI: 10.1088/1751-8121/adb3fd) (abstract)
Designing Advanced Electrolytes for High-Voltage High-Capacity Disordered Rocksalt Cathodes, RA Ahmed and RS Mohanakrishnan and JY Wang and KP Koirala and Q Zhao and YB Fu and Y Chen and JC Rastinejad and TY Li and LR Zhong and M Zuba and C Siu and O Kahvecioglu and RJ Clément and BD Mccloskey and VS Battaglia and K Persson and CM Wang and W Xu, SMALL, 21, 2501600 (2025). (DOI: 10.1002/smll.202501600) (abstract)
Nanoscale C-H/C-D mapping of organic materials using electron spectroscopy, R Senga and K Hagita and T Miyata and HF Wang and K Mayumi and H Jinnai and K Suenaga, NATURE NANOTECHNOLOGY, 20, 740-746 (2025). (DOI: 10.1038/s41565-025-01893-5) (abstract)
Deformation and phase transformation of dual-phase Ti under tension and compression process, TTB Ngo and V Nguyen and TH Fang, JOURNAL OF MOLECULAR MODELING, 31, 125 (2025). (DOI: 10.1007/s00894-025-06349-0) (abstract)
Optimizing Polyethylene Glycol Coating for Stealth Nanodiamonds, E Donadoni and P Siani and S Gambari and D Campi and G Frigerio and C Di Valentin, ACS APPLIED MATERIALS & INTERFACES, 17, 19304-19316 (2025). (DOI: 10.1021/acsami.4c21303) (abstract)
How to estimate the surface coverage of polymer grafted planar substrates and spherical nanoparticles, CW Li and H Merlitz and JU Sommer, SOFT MATTER, 21, 2915-2922 (2025). (DOI: 10.1039/d5sm00005j) (abstract)
Chemical control of colloidal self-assembly driven by the electrosolvation force, SD Wang and R Walker-Gibbons and B Watkins and BH Lin and M Krishnan, NATURE COMMUNICATIONS, 16, 2872 (2025). (DOI: 10.1038/s41467-025-57953-w) (abstract)
Structure exploration of gallium based on machine-learning potential, YC Yu and JH Fan and YF Lei and HY Niu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 232, 239-245 (2025). (DOI: 10.1016/j.jmst.2024.12.080) (abstract)
Multiscale computational model of TWIP and TRIP in medium/high entropy alloys, YZ Liu and J Wang and SH Oh and SP Hu and W Fu and XG Song and BJ Lee, JOURNAL OF ALLOYS AND COMPOUNDS, 1022, 179770 (2025). (DOI: 10.1016/j.jallcom.2025.179770) (abstract)
Microscopic mechanisms of thermal transport at the SiO2-water interface under the influence of wettability: A molecular dynamics study, M Ma and XH Zhang and C Xiong and XY Huang and LY Chen and S Qing and H Wang, CHEMICAL PHYSICS, 595, 112700 (2025). (DOI: 10.1016/j.chemphys.2025.112700) (abstract)
Interlayer Shear Behaviors of Bilayer Graphene with A Moire Pattern, QC Ren and JL Liu and Q Yang and P Zhao, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 200, 106123 (2025). (DOI: 10.1016/j.jmps.2025.106123) (abstract)
Computational analysis of plasma-wall interactions in beryllium: A detailed study of physical and chemically assisted physical sputtering, NF Mofrad and J Romazanov and R Schumacher and AE Sand, JOURNAL OF NUCLEAR MATERIALS, 609, 155758 (2025). (DOI: 10.1016/j.jnucmat.2025.155758) (abstract)
Abrasion-resistant polyethersulfone/Al2O3 membranes with excellent permeability: Fabrication, evaluation, and molecular dynamics simulation, SY Gao and LH Mu and HJ Yang and BJ Zhou and HP Fang and SQ Sheng, JOURNAL OF WATER PROCESS ENGINEERING, 72, 107544 (2025). (DOI: 10.1016/j.jwpe.2025.107544) (abstract)
Grain Boundary Guided Folding of Graphene for Twisted Bilayer Graphene, FR Feng and K Zhou and K Zhang and LY Wang and RJ Wang and J Xia and C Tang, NANOMATERIALS, 15, 482 (2025). (DOI: 10.3390/nano15070482) (abstract)
BiLSTM-based complete stress-strain behavior prediction in monolayer graphene under uniaxial stretching: An integrated molecular dynamics study, L Chen and TH Gao and YT Liu and Y Ma and YC Liang, PHYSICA B-CONDENSED MATTER, 706, 417165 (2025). (DOI: 10.1016/j.physb.2025.417165) (abstract)
Face-centered-cubic (FCC) to body-centered-cubic (BCC) phase- transformation-induced strengthening of nanoscale harmonic-like high- entropy alloys, HW Ma and YC Zhao and Y Su and ZQ Yu and PK Liaw, MATERIALS CHEMISTRY AND PHYSICS, 339, 130756 (2025). (DOI: 10.1016/j.matchemphys.2025.130756) (abstract)
Molecular insights into interfacial and flow dynamics of CH4-H2O mixtures in shale kerogen nanopores, F Lyu and ZF Ning and Y Kang and ZH Jin and ZJ Jia and WT Zhang and ZL Cheng, FUEL, 394, 135116 (2025). (DOI: 10.1016/j.fuel.2025.135116) (abstract)
Atomistic investigation of diffusion processes at Al(Si)/Si(111) interphase boundaries obtained by simulated vapor deposition, Y Li and RK Koju and Y Mishin, ACTA MATERIALIA, 289, 120937 (2025). (DOI: 10.1016/j.actamat.2025.120937) (abstract)
Size-dependent strength superiority in multi-principal element alloys versus constituent metals: Insights from machine-learning atomistic simulations, F Shuang and YC Ji and L Laurenti and P Dey, INTERNATIONAL JOURNAL OF PLASTICITY, 188, 104308 (2025). (DOI: 10.1016/j.ijplas.2025.104308) (abstract)
A Comparative Review of FEM Like Techniques Applied to the Linear Analysis of Molecular Structures, AFS Miguel and L Ramírez and I Couceiro and F Navarrina, ARCHIVES OF COMPUTATIONAL METHODS IN ENGINEERING, 32, 4447-4474 (2025). (DOI: 10.1007/s11831-025-10272-1) (abstract)
Twisted Bilayer MXenes//MoS2 Moire Superlattices for Alkaline Metal-Ion Batteries: Insights from First-Principles Calculations, Q Jiang and HL Liu and HX He and ST Li and YX Hou and K Wu and YH Cheng and B Xiao, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 6109-6128 (2025). (DOI: 10.1021/acs.jpcc.5c00326) (abstract)
Hierarchical Deep Potential with Structure Constraints for Efficient Coarse-Grained Modeling, Q Huang and YD Li and L Zhu and WJ Yu, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 65, 3203-3214 (2025). (DOI: 10.1021/acs.jcim.4c02042) (abstract)
Experimental investigation and molecular simulations of CQDs for asphaltene deposition inhibition during CO2-EOR, H Ye and Q Liu and T Wu and WZ Xue and CK Wang and K Cheng and T Michelle and D Luo and CG Xian and YQ Liu, FUEL, 394, 135145 (2025). (DOI: 10.1016/j.fuel.2025.135145) (abstract)
Effect of bonding agent on interfacial strength of AP/T313/PBT in PBT- based composite solid propellants by molecular dynamics simulation, SW Deng and JH Wang and YW Sun and GY Luo and FC Huan and CL Mao and JG Wang, MATERIALS TODAY COMMUNICATIONS, 45, 112291 (2025). (DOI: 10.1016/j.mtcomm.2025.112291) (abstract)
First-principles machine-learning study of infrared spectra of methane under extreme pressure and temperature conditions, GX Liu and JJ Huang and R Hou and D Pan, CHEMICAL PHYSICS LETTERS, 869, 142036 (2025). (DOI: 10.1016/j.cplett.2025.142036) (abstract)
A steered molecular dynamics study of effects of constraint and temperature on fracture process zone evolution in crosslinked epoxy resin, SS Aditya and MD Al Amin and S Roy, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2025). (DOI: 10.1080/15376494.2025.2482795) (abstract)
Molecular dynamics simulation study on the tensile deformation behavior of nanotwinned Cu-Ag alloy, HF Li and HF Xie and YZ Zhao and WJ Zhang and L Huang and Y Yuan and H Chu and XJ Mi, MATERIALS TODAY COMMUNICATIONS, 45, 112270 (2025). (DOI: 10.1016/j.mtcomm.2025.112270) (abstract)
Deformation behavior of SmCo nanograin magnets via amorphization and recrystallization, W Quan and LF Ma and YB Chen and NN Wang and HB Luo and Q Zheng and J Du, JOURNAL OF RARE EARTHS, 43, 758-765 (2025). (DOI: 10.1016/j.jre.2024.03.003) (abstract)
Dynamic behavior of atomic clusters during structural relaxation in metallic glasses, SY Zha and A Hirata, JOURNAL OF NON-CRYSTALLINE SOLIDS, 657, 123509 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123509) (abstract)
Amplifying Suzuki segregation and hardening in a concentrated solid solution alloy, Q Cheng and FS Tan and PP Mohapatra and WQ Ming and J Ding and QY Gao and MW Chen and JH Chen and XD Xu and E Ma, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 232, 156-169 (2025). (DOI: 10.1016/j.jmst.2025.01.023) (abstract)
Decoding the hidden dynamics of super-Arrhenius hydrogen diffusion in multi-principal element alloys via machine learning, F Shuang and YC Ji and ZX Wei and CF Dong and W Gao and L Laurenti and P Dey, ACTA MATERIALIA, 289, 120924 (2025). (DOI: 10.1016/j.actamat.2025.120924) (abstract)
Study of the effect of PKA energy on long-term microstructural evolution in irradiated FeMnNi alloys, JY Li and JP Balbuena and SJ Zhao and YT Yang and CH Zhang, NUCLEAR ENGINEERING AND TECHNOLOGY, 57, 103369 (2025). (DOI: 10.1016/j.net.2024.103369) (abstract)
Main methods and tools for peptide development based on protein-protein interactions (PPIs), J Baeza and M Bedoya and P Cruz and P Ojeda and F Adasme-Carreno and O Cerda and W González, BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 758, 151623 (2025). (DOI: 10.1016/j.bbrc.2025.151623) (abstract)
Study on the crack healing behavior of aluminum alloy under the action of pulse electric current, Y Li and QY Zheng and ZG Jiang and ZP Yuan and HH Shi and ZY Zhou and ZY Piao, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 339, 118803 (2025). (DOI: 10.1016/j.jmatprotec.2025.118803) (abstract)
Unraveling internal friction in a coarse-grained protein model, C Monago and JAD Torre and R Delgado-Buscalioni and P Español, JOURNAL OF CHEMICAL PHYSICS, 162, 114115 (2025). (DOI: 10.1063/5.0255498) (abstract)
An ab initio deep neural network potential to study the effect of density on the thermal decomposition mechanism of FOX-7, YH Ma and N Wang and ZY Chen and L Zhao and RZ Liu and DN Song and HX Liu and JY Liu, JOURNAL OF CHEMICAL PHYSICS, 162, 114705 (2025). (DOI: 10.1063/5.0256140) (abstract)
Revisiting the question of what instantaneous normal modes tell us about liquid dynamics, S Jin and X Fan and M Baggioli, JOURNAL OF CHEMICAL PHYSICS, 162, 114503 (2025). (DOI: 10.1063/5.0239061) (abstract)
Phonon local non-equilibrium at Al/Si interface from machine learning molecular dynamics, K Khot and BY Xiao and ZR Han and ZQ Guo and ZX Xiong and XL Ruan, JOURNAL OF APPLIED PHYSICS, 137, 115301 (2025). (DOI: 10.1063/5.0243641) (abstract)
A universal formula for the diffusion coefficient of Lennard-Jones fluids, A Hussain and B Akram and XF Yang, MOLECULAR PHYSICS, 123 (2025). (DOI: 10.1080/00268976.2025.2480829) (abstract)
Investigation of Surface-Induced Dissociation Processes via Molecular Dynamics Simulations of Wall Collisions of Large Droplets Produced by Electrospray Ionization, M Rajkovic and T Benter and W Wissdorf, JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 36, 760-770 (2025). (DOI: 10.1021/jasms.4c00449) (abstract)
Adaptive-precision potentials for large-scale atomistic simulations, D Immel and R Drautz and G Sutmann, JOURNAL OF CHEMICAL PHYSICS, 162, 114119 (2025). (DOI: 10.1063/5.0245877) (abstract)
Varying the rheological behavior of a micellar solution via modified microscopic structures in the presence of graphene oxide, T Kusano and N Oyama and H Yoshida and H Tanaka, RSC ADVANCES, 15, 9034-9040 (2025). (DOI: 10.1039/d5ra00366k) (abstract)
Pressure-induced structural and dielectric changes in liquid water at room temperature, YZ Song and XF Wu, JOURNAL OF CHEMICAL PHYSICS, 162, 114508 (2025). (DOI: 10.1063/5.0247114) (abstract)
Efficient exploration of reaction pathways using reaction databases and active learning, D Kuryla and G Csányi and ACT van Duin and A Michaelides, JOURNAL OF CHEMICAL PHYSICS, 162, 114122 (2025). (DOI: 10.1063/5.0235715) (abstract)
Coarse-grained molecular dynamics simulations of interdiffusion and thermomechanical properties at the interface of laser powder bed fusion processed thermoplastics, T Zhou and C Fan and YY Yang and ZH Rao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 245, 126990 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.126990) (abstract)
Wave propagation in single-layer graphene under projectile impact: A comparative study of MD, AFEM, and FEM, B Sardar and SP Singh and P Mahajan, COMPUTATIONAL MATERIALS SCIENCE, 253, 113808 (2025). (DOI: 10.1016/j.commatsci.2025.113808) (abstract)
Factors modulating the hydrolysis of Nylon-6,6 by a nylon hydrolase enzyme, V Bocharova and EE Drufva and JF Cahill and I Popov and IT Dishner and MC Zhou and GS Jung and AM Ullman and DL Carper and JT Damron and JK Keum and C Gainaru and SH Chen and JC Foster and JK Michener, POLYMER CHEMISTRY, 16, 1858-1868 (2025). (DOI: 10.1039/d5py00023h) (abstract)
Non-equilibrium molecular dynamics simulation of anisotropic heat transfer and thermal conductivity of single crystalline magnesium antimonide, SD Günay and Ü Akdere and Ç Taseven, MATERIALS TODAY COMMUNICATIONS, 45, 112276 (2025). (DOI: 10.1016/j.mtcomm.2025.112276) (abstract)
Using staircase walls to improve heat and mass transfer inside a micro flat plate heat pipe cell: A molecular dynamics simulation study, EZ Zhang and XL Yao and ABM Ali and NSS Singh and S Baghaei and R Marzouki, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 164, 108880 (2025). (DOI: 10.1016/j.icheatmasstransfer.2025.108880) (abstract)
Enhancing interfacial thermal transport by grafting H-bonded polymer Chains: The role of chain morphology, MM Islam and L Liu, APPLIED SURFACE SCIENCE, 697, 163009 (2025). (DOI: 10.1016/j.apsusc.2025.163009) (abstract)
Effect of particle size on coalescence dynamics and deformation mechanism of the Cu during hot-pressed sintering, XP Wang and PY Lei and QW Guo and YM Zhang and H Hou and YH Zhao, JOURNAL OF MATERIALS SCIENCE, 60, 5535-5557 (2025). (DOI: 10.1007/s10853-025-10742-8) (abstract)
Molecular Insight Into the Replacement Behavior of CO2-CH4 Hydrate in Porous Media: Implications for CH4 Recovery and CO2 Storage, XM Zhang and YT Zhang and TT Huang and T Shao and HB Song and WQ Cui and JP Li and QB Wu and P Zhang, GREENHOUSE GASES-SCIENCE AND TECHNOLOGY, 15, 248-263 (2025). (DOI: 10.1002/ghg.2337) (abstract)
Study on Material Removal Mechanism of Non-Resonant Vibration-Assisted Scratching High-Volume Fraction SiCp/Al, Y Xi and Y Gu and JQ Lin and ZS Xu and ZD Fan and TY Gao and XM Zhang and YS Liu, MICROMACHINES, 16, 360 (2025). (DOI: 10.3390/mi16040360) (abstract)
Molecular dynamics investigation of friction properties in FeCoNiTi high-entropy alloy coatings on titanium substrate, JQ Ren and YX Ge and W Li and Q Gao and Q Wang and JC Li and HT Xue and XF Lu, JOURNAL OF MATERIALS SCIENCE, 60, 5442-5458 (2025). (DOI: 10.1007/s10853-025-10781-1) (abstract)
Slide and twist: manipulating polarization in multilayer hexagonal boron-nitride, S Vizcaya and FP Riffo and JM Florez and ES Morell, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 7189-7198 (2025). (DOI: 10.1039/d5cp00375j) (abstract)
Ferromagnetism and topology of the higher flat band in a fractional Chern insulator, H Park and JQ Cai and E Anderson and XW Zhang and XY Liu and W Holtzmann and WJ Li and C Wang and CW Hu and YZ Zhao and T Taniguchi and K Watanabe and JH Yang and D Cobden and JH Chu and N Regnault and BA Bernevig and L Fu and T Cao and D Xiao and XD Xu, NATURE PHYSICS, 21 (2025). (DOI: 10.1038/s41567-025-02804-0) (abstract)
Thermally Conductive Naphthalene Epoxy Resin by Tailoring Flexible Chain Length and Liquid Crystal Structure, SS Wang and KP Ruan and YQ Guo and J Kong and JW Gu, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 64, e202501459 (2025). (DOI: 10.1002/anie.202501459) (abstract)
Lattice-Distortion-Driven Reduced Lattice Thermal Conductivity in High- Entropy Ceramics, YW Liu and YM Fu and FC Gu and HL Yu and L Zhuang and YH Chu, ADVANCED SCIENCE, 12 (2025). (DOI: 10.1002/advs.202501157) (abstract)
Coarse-grained molecular dynamics simulations of slide-ring gels under finite deformation: influence of sliding ring rearrangement on softness and extensibility, Y Yasuda and T Masumoto and K Mayumi and M Toda and H Yokoyama and H Morita and K Ito, SOFT MATTER, 21 (2025). (DOI: 10.1039/d5sm00003c) (abstract)
Stress-dilatancy and micromechanics of sand under partially drained conditions, J Salomon and F Patino-Ramirez and C O'Sullivan, COMPUTERS AND GEOTECHNICS, 183, 107200 (2025). (DOI: 10.1016/j.compgeo.2025.107200) (abstract)
Prediction of defect properties in concentrated solid solutions using a Langmuir-like model, J Jeffries and F Abdeljawad and S Mathaudhu and E Marquis and E Martinez, PHYSICAL REVIEW MATERIALS, 9, 033803 (2025). (DOI: 10.1103/PhysRevMaterials.9.033803) (abstract)
Atomistic study of the friction and wear behaviors of Cu/SiC nanocomposite: The interaction among reinforcement particle, matrix and counterpart, X Luo and YN Xiong and XM Liu and XW Feng and ZB Zhang and FX Yin and ZB Zheng, APPLIED SURFACE SCIENCE, 696, 163010 (2025). (DOI: 10.1016/j.apsusc.2025.163010) (abstract)
Error estimate of the u-series method for molecular dynamics simulations, JY Liang and ZL Xu and Q Zhou, APPLIED AND COMPUTATIONAL HARMONIC ANALYSIS, 77, 101759 (2025). (DOI: 10.1016/j.acha.2025.101759) (abstract)
Hierarchical Gaussian process-based Bayesian optimization for materials discovery in high entropy alloy spaces, SKMAA Alvi and J Janssen and D Khatamsaz and D Perez and D Allaire and R Arroyave, ACTA MATERIALIA, 289, 120908 (2025). (DOI: 10.1016/j.actamat.2025.120908) (abstract)
Atomic-scale insights into the mechanical and tribological properties of graphullerene, F Qiu and H Song and ZQ Yang and ML Jiang and XG Hu, TRIBOLOGY INTERNATIONAL, 208, 110656 (2025). (DOI: 10.1016/j.triboint.2025.110656) (abstract)
Multi-scale simulations of plasticity in metal nanocontacts: Irreversibility of the deformation, AC Dadduzio and L Nicola, TRIBOLOGY INTERNATIONAL, 208, 110632 (2025). (DOI: 10.1016/j.triboint.2025.110632) (abstract)
Mechanism of alcohols enhancing CO2-oil miscibility for carbon storage and enhanced oil recovery: Molecular insights, SY Liu and JY Chen and MF Li and J Zhong and JR Liu and WY Sun, GEOENERGY SCIENCE AND ENGINEERING, 250, 213837 (2025). (DOI: 10.1016/j.geoen.2025.213837) (abstract)
Investigation on evolution of surface tension of low reactivity mold flux: Molecular dynamics simulation, AH Zhao and M Tan and W Liu and GB Zhu and YH Xu and T Li and SP Gu and LY Ju, CHEMICAL PHYSICS, 595, 112692 (2025). (DOI: 10.1016/j.chemphys.2025.112692) (abstract)
Diffusion mechanism and adsorbed-phase classification-molecular simulation insights from Lennard-Jones fluid on MOFs, HN Chen and S Saren and XT Liu and JH Jeong and T Miyazaki and YD Kim and K Thu, ISCIENCE, 28, 112181 (2025). (DOI: 10.1016/j.isci.2025.112181) (abstract)
Insights into structure and properties of catalyst-ionomer interfaces in a PEM fuel cell cathode from atomistic molecular dynamics simulations, VM Fernández-Alvarez and K Malek and MH Eikerling and A Young and M Dutta and E Kjeang, ELECTROCHIMICA ACTA, 524, 146076 (2025). (DOI: 10.1016/j.electacta.2025.146076) (abstract)
Ethylene-induced welding of single-walled carbon nanotube films to enhance mechanical and optoelectronic properties, JA Ramirez and D Krasnikov and HA Butt and VA Dmitrieva and SI Serebrennikova and OR Trepalin and AR Vildanova and VA Kondrashov and AE Goldt and D Dzhurinskiy and JA Baimova and R Alexander and A Kaushal and K Dasgupta and O Akhavan and AG Nasibulin, CARBON, 238, 120230 (2025). (DOI: 10.1016/j.carbon.2025.120230) (abstract)
Two-mode terms in Wigner transport equation elucidate anomalous thermal transport in amorphous silicon, J Yang and XY Zhu and AJH McGaughey and YS Ang and WL Ong, PHYSICAL REVIEW B, 111, 094206 (2025). (DOI: 10.1103/PhysRevB.111.094206) (abstract)
Water structure and electric fields at the interface of oil droplets, LX Shi and RA Lacour and NX Qian and JP Heindel and XQ Lang and RQ Zhao and T Head-Gordon and W Min, NATURE, 640 (2025). (DOI: 10.1038/s41586-025-08702-y) (abstract)
Tribochemical mechanism of ionic liquid P6,6,6,14BEHP on ferrous surfaces, XP Ruan and XM Wang and Y Zhao and R Zhou and LY Bao and F Zhou and ZB Lu, TRIBOLOGY INTERNATIONAL, 208, 110643 (2025). (DOI: 10.1016/j.triboint.2025.110643) (abstract)
Interlayer-expanded carbon anodes with exceptional rates and long-term cycling via kinetically decoupled carbonization, ZH Cheng and H Zhang and JF Cui and JL Zhao and S Dai and ZX Zhang and KC Song and SY Wang and YK Yuan and QL Chen and XQ Kong and L Qie and LX Yuan and HP Yang and SZ Zhu and YJ Fang and YH Huang and YG Yao, JOULE, 9, 101812 (2025). (DOI: 10.1016/j.joule.2024.101812) (abstract)
Hybrid solvating electrolytes for practical sodium-metal batteries, WY Chen and JS Park and C Kwon and CO Plaza-Rivera and CW Hsu and JK Phong and LJ Kilgallon and D Wang and T Dai and SY Kim and GZ Zhu and YF Gao and ZC Ren and Z Zhang and H Lim and Y Shao-Horn and JA Johnson and J Li, JOULE, 9, 101811 (2025). (DOI: 10.1016/j.joule.2024.101811) (abstract)
Large-scale atomistic study of plasticity in amorphous gallium oxide with ab-initio accuracy, JH Zhang and JL Zhao and J Byggmaestar and EJ Frankberg and A Kuronen, SCIENTIFIC REPORTS, 15, 9492 (2025). (DOI: 10.1038/s41598-025-93874-w) (abstract)
Effects of alloying and grain boundary on primary irradiation defects in FeNiCrCoCu high entropy alloys: A molecular dynamics study, B Almomani and MJ Banisalman and O Elgack and J Syarif, MATERIALS TODAY COMMUNICATIONS, 45, 112237 (2025). (DOI: 10.1016/j.mtcomm.2025.112237) (abstract)
Microscopic insights on CO2/N2 separation in functionalized MOFs from molecular dynamics simulations and density functional theory calculation, SY Cai and JS Song and ER Huo and L Zhang and XD Liu and YP Chen, CHEMICAL ENGINEERING SCIENCE, 310, 121539 (2025). (DOI: 10.1016/j.ces.2025.121539) (abstract)
A combined experimental and molecular dynamics simulation study on a superhydrophobic coating for anti-adhesion against clay particles, T Li and XJ Yang and LC Duan and BS Pan, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 715, 136640 (2025). (DOI: 10.1016/j.colsurfa.2025.136640) (abstract)
Observation of increasing bending rigidity of graphene with temperature, M Tomterud and SK Hellner and SD Eder and S Forti and D Convertino and JR Manson and C Coletti and T Frederiksen and B Holst, CARBON, 238, 120150 (2025). (DOI: 10.1016/j.carbon.2025.120150) (abstract)
Effect of phosphorus on the structural nonhomogeneity and dielectric properties of alkaline earth aluminoborosilicate glasses, MY Yang and CY Chen and R Yang and Q Zu and SX Huang and Y Zhang and HD Zeng, JOURNAL OF NON-CRYSTALLINE SOLIDS, 657, 123503 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123503) (abstract)
Mechanism of modified separators enhancing lithium-ion transport in electrolytes: Insights from atomistic simulations, LZ Meng and MM Ge and CQ Zhang and XM Liu and TM Fang, JOURNAL OF POWER SOURCES, 640, 236770 (2025). (DOI: 10.1016/j.jpowsour.2025.236770) (abstract)
Multiscale Interfacial Structure and Organization of sII Gas Hydrate Interfaces Using Molecular Dynamics, S Mathews and P Servio and A Rey, NANOMATERIALS, 15, 464 (2025). (DOI: 10.3390/nano15060464) (abstract)
Simulation study on the influence of typical wave profiles on HMX with nanovoids hotspot temperature and decomposition reaction, LZ Chang and WK Yao and Y Yu and NN Ge, JOURNAL OF MOLECULAR MODELING, 31, 122 (2025). (DOI: 10.1007/s00894-025-06337-4) (abstract)
Exploring the Potential of Metal-Organic Frameworks as Reverse Osmosis Membranes for Water Desalination, Q Lyu and LC Lin, CHEMISTRY-AN ASIAN JOURNAL, 20, e202401544 (2025). (DOI: 10.1002/asia.202401544) (abstract)
Mechanism of Charged Graphene Substrate Effects on the Stability of Interfacial Nanobubbles: Molecular Dynamics Simulations, XW Xiong and M Ma and XH Zhang and S Qing and H Wang and JX Wang, LANGMUIR, 41, 8038-8048 (2025). (DOI: 10.1021/acs.langmuir.4c03986) (abstract)
Molecular insights into supercritical water gasification process of polyoxymethylene plastics, TH Do and D Trinh and TBT Truong and TT Trinh, SCIENTIFIC REPORTS, 15, 9382 (2025). (DOI: 10.1038/s41598-025-93887-5) (abstract)
Versatile Anisotropic Coarse-Grained Models for the Structure and Dynamics of Unentangled Poly(tetrafluoroethylene) Melt, YT Hsu and HY Yu, MACROMOLECULES, 58, 3704-3719 (2025). (DOI: 10.1021/acs.macromol.4c02413) (abstract)
Anomalous Temperature-Dependent Interfacial Thermal Resistance Due to Melting, YX Chen and Y Zhao and Y Tao and S Qiao and J Lyu and L Yang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 3086-3091 (2025). (DOI: 10.1021/acs.jpclett.5c00111) (abstract)
A Multi-scale Mesh Stiffness Model of Spur Gear Pair with Friction, GW Chen and Q Tang and Y Tian, IRANIAN JOURNAL OF SCIENCE AND TECHNOLOGY- TRANSACTIONS OF MECHANICAL ENGINEERING, 49, 1585-1597 (2025). (DOI: 10.1007/s40997-025-00858-2) (abstract)
Surface Free Energies and Entropy of Aqueous CaCO3 Interfaces, E Armstrong and SR Yeandel and JH Harding and CL Freeman, LANGMUIR, 41, 8092-8105 (2025). (DOI: 10.1021/acs.langmuir.4c04738) (abstract)
A quantitative study on removal mechanism for single atomic layer removal in Cu chemical mechanical polishing based on ReaxFF MD simulations, M Wang and HA Yang and ZH Zheng and YL Su and B Zhang and S Mu, JOURNAL OF MANUFACTURING PROCESSES, 141, 1385-1396 (2025). (DOI: 10.1016/j.jmapro.2025.03.059) (abstract)
Effects of velocity on evaporation rate of nanoscale water droplets, EYM Ang and PC Wang and W Toh and TY Ng, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 164, 108851 (2025). (DOI: 10.1016/j.icheatmasstransfer.2025.108851) (abstract)
Invariant topological feature of atomic packing in a model metallic glass, H Kang and HR Liu and QG Li and NN Ren and YJ Wang and PF Guan, ACTA MATERIALIA, 289, 120925 (2025). (DOI: 10.1016/j.actamat.2025.120925) (abstract)
Thermo-mechanical properties of sustainable resins through a combined experimental and molecular simulation approach, S Laget and MN Poradowski and J Devemy and S Garruchet and A Dequidt and P Hauret and P Malfreyt, POLYMER, 325, 128240 (2025). (DOI: 10.1016/j.polymer.2025.128240) (abstract)
Domain-Wall Enhanced Pyroelectricity, CC Lin and YH Hu and J Kim and D Lou and A Bhat and P Kavle and TY Kim and C Dames and S Liu and LW Martin, PHYSICAL REVIEW X, 15, 011063 (2025). (DOI: 10.1103/PhysRevX.15.011063) (abstract)
Deep potential molecular dynamics simulation of local structure and properties of LiCl-KCl-CsCl-LaCl3 molten salt, CZ Zhu and J Song and YJ Wang and HF Luo and YC Ding and WT Zhou and YF Wang, JOURNAL OF NUCLEAR MATERIALS, 609, 155749 (2025). (DOI: 10.1016/j.jnucmat.2025.155749) (abstract)
Thermal phonon mechanism of amorphous AlN and thermal transport of thin amorphous layers at the interface, T Hwang and K Cho, JOURNAL OF MATERIALS CHEMISTRY C, 13, 9042-9050 (2025). (DOI: 10.1039/d4tc04157g) (abstract)
Molecular dynamics simulations of the evolution of primary radiation damage in Ti-6Ta alloy for spent nuclear fuel reprocessing, H Li and BH Yang and JP Xu and JP Wu and ZZ Chen and JJ Wang, VACUUM, 238, 114259 (2025). (DOI: 10.1016/j.vacuum.2025.114259) (abstract)
Superhydrophobic PDMS/MOF-74@PU sponge with photothermal property for efficient oil/water separation, L Zhu and HY Lu and TC Huo and DX Liu and ZC Yan and JQ Zhang, SEPARATION AND PURIFICATION TECHNOLOGY, 364, 132525 (2025). (DOI: 10.1016/j.seppur.2025.132525) (abstract)
Multi-task learning of solute segregation energy across multiple alloy systems, L Yuan and ZY Ma and ZL Pan, COMPUTATIONAL MATERIALS SCIENCE, 253, 113846 (2025). (DOI: 10.1016/j.commatsci.2025.113846) (abstract)
Accurate estimation of interfacial thermal conductance between silicon and diamond enabled by a machine learning interatomic potential, A Rajabpour and B Mortazavi and P Mirchi and J El Hajj and YY Guo and XY Zhuang and S Merabia, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 214, 109876 (2025). (DOI: 10.1016/j.ijthermalsci.2025.109876) (abstract)
Scalable effective electrorheological simulation based on ensembles, ZY Li and H Wei and S Liu and MH Xia and B Guo and YZ Huang and H Yu and XF Qian and WJ Wen, PHYSICAL REVIEW E, 111, 035408 (2025). (DOI: 10.1103/PhysRevE.111.035408) (abstract)
Nucleation rate of carbonaceous nanoparticles by n-heptane pyrolysis at high pressure and temperature via molecular dynamics simulations, A Fakharnezhad and DM Saad and GA Kelesidis and E Goudeli, AEROSOL SCIENCE AND TECHNOLOGY, 59, 1137-1150 (2025). (DOI: 10.1080/02786826.2025.2480625) (abstract)
Unveiling Crystalline Order from Glassy Behavior of Charged Rods at Very Low Salt Concentrations, H Anop and LD Compare and F Nallet and A Giacometti and E Grelet, PHYSICAL REVIEW LETTERS, 134, 118101 (2025). (DOI: 10.1103/PhysRevLett.134.118101) (abstract)
Large scale Raman spectrum calculations in defective 2D materials using deep learning, O Malenfant-Thuot and DS Kabakibo and S Blackburn and B Rousseau and M Côté, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 115903 (2025). (DOI: 10.1088/1361-648X/ada106) (abstract)
Diffusion, mechanical and thermal properties of sT hydrogen hydrate by machine learning potential, ZX Song and Y Li and Q Shi and YX Qu and YC Hao and R Ma and ZS Zhang and JY Wu, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 115102 (2025). (DOI: 10.1088/1361-648X/ada710) (abstract)
Spectral heat flux redistribution upon interfacial transmission, HR Cui and T Maranets and TF Ma and Y Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 115002 (2025). (DOI: 10.1088/1361-648X/ada660) (abstract)
Study of Work Hardening of SiCp/Al Composites in Vibration-Assisted Cutting Process Based on Molecular Dynamics, ZP Hao and SN Li and YH Fan, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 34, 23404-23417 (2025). (DOI: 10.1007/s11665-025-11017-8) (abstract)
Identification and Analysis of Two Critical Structural Parameters Governing the Strength of Carbon Nanotube Fibers, AK Xi and QY Jiang and F Wang and SM Zhao and KK Wang and YL Zang and YL Zhao and Y Huang and K Leu and RF Zhang, NANO LETTERS, 25, 5003-5009 (2025). (DOI: 10.1021/acs.nanolett.5c00506) (abstract)
Morphological Transitions and Chain Conformations in AB 2 Miktoarm Star Block Copolymers: A Molecular Dynamics Study, ZG Workineh and F Toiserkani and J Lequieu and G Pellicane and M Tsige, MACROMOLECULES, 58, 3343-3354 (2025). (DOI: 10.1021/acs.macromol.5c00029) (abstract)
Nuclear Quantum Effects and the Grotthuss Mechanism Dictate the pH of Liquid Water, S Dasgupta and G Cassone and F Paesani, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 2996-3003 (2025). (DOI: 10.1021/acs.jpclett.5c00168) (abstract)
d-Limonene and 1-Pentanol Mixtures: Vapor-Liquid Equilibrium Analysis Using Molecular Dynamics, S Nishikawa and H Washizu, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 3216-3223 (2025). (DOI: 10.1021/acs.jpcb.4c07478) (abstract)
A combined numerical and theoretical study on the strengthening and toughening mechanisms of double network hydrogels, B Gong and J Lin and Y Xie and J Qian, INTERNATIONAL JOURNAL OF SMART AND NANO MATERIALS, 16, 284-308 (2025). (DOI: 10.1080/19475411.2025.2476130) (abstract)
Optimization of a PHEV Adaptive Energy-Thermal Management Coupling Strategy Considering the Vehicle Energy Demand and Driving Mode Under Cold Weather, JM Ni and Y Liu and XY Shi and R Huang and Z Xu and YJ Wang and Y Lu and ZW Chen, INTERNATIONAL JOURNAL OF AUTOMOTIVE TECHNOLOGY, 26, 1537-1556 (2025). (DOI: 10.1007/s12239-025-00234-8) (abstract)
Coarse-Grained Modeling of a Metal-Organic Framework/Polymer Composite and Its Gas Adsorption at the Nanoparticle Level, CMS Alvares and R Semino, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 3142-3155 (2025). (DOI: 10.1021/acs.jctc.4c01341) (abstract)
Transport Number Determination and Relevance for Lithium Metal Batteries Using Localized Highly Concentrated Electrolytes, HA Ishfaq and CC Cardona and E Tchernychova and P Johansson and M Gaberscek and R Dominko and SD Talian, CHEMISTRY OF MATERIALS, 37, 2485-2495 (2025). (DOI: 10.1021/acs.chemmater.4c03067) (abstract)
Mechanisms of Strain-Dependent Interlayer Dynamic Friction in Graphene, JZ Huang and Y Cai and S Gan and YJ Liang and Q Han, ACS APPLIED MATERIALS & INTERFACES, 17, 18981-18995 (2025). (DOI: 10.1021/acsami.4c16697) (abstract)
An inflatable bilayer graphene: Enhancement of impact resistance and structural efficiency, QH Ge and WP Zhu and HJ Hu, MATERIALS TODAY COMMUNICATIONS, 45, 112205 (2025). (DOI: 10.1016/j.mtcomm.2025.112205) (abstract)
The generalized descriptions of elastic constitutive model and equation of state for nonaxisymmetrical large deformation of cubic crystals under extreme high pressures, HY Wang and LL Zhu, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 314, 113336 (2025). (DOI: 10.1016/j.ijsolstr.2025.113336) (abstract)
Random batch sum-of-Gaussians algorithm for molecular dynamics simulations of Yukawa systems in three dimensions, C Chen and JY Liang and ZL Xu, JOURNAL OF COMPUTATIONAL PHYSICS, 531, 113922 (2025). (DOI: 10.1016/j.jcp.2025.113922) (abstract)
Interpretable Analysis of the Viscosity of Digital Oil Using a Combination of Molecular Dynamics Simulation and Machine Learning, YJ Zhang and HM Li and YF Mao and ZY Zhang and WL Guan and ZH Wu and XY Lan and CM Xu and TH Zhou, PROCESSES, 13, 881 (2025). (DOI: 10.3390/pr13030881) (abstract)
Molecular dynamics simulation of crystallization and stretching mechanisms in ethylene/1-octene block copolymers: insights into the role of the block structure, YY Zhao and YR Cao and F Zhang and XL He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 8186-8201 (2025). (DOI: 10.1039/d4cp04900d) (abstract)
Spinodal decomposition as a possible void initialization mechanism for spallation in shock melted materials under high strain rates, YT Yang and ZX Yan and H Liu and JX Shen and W Kang, PHYSICAL REVIEW E, 111, 035406 (2025). (DOI: 10.1103/PhysRevE.111.035406) (abstract)
Mode-coupling formulation of heat transport in anharmonic materials, A Castellano and JPA Batista and O Hellman and MJ Verstraete, PHYSICAL REVIEW B, 111, 094306 (2025). (DOI: 10.1103/PhysRevB.111.094306) (abstract)
Influence of force field on clay-water contact angle determination using molecular dynamics, L Guérin and T Bernhard and L Michot and E Ferrage and F Claret and V Marry, CLAYS AND CLAY MINERALS, 73, e23 (2025). (DOI: 10.1017/cmn.2025.8) (abstract)
From nanoscale to printed products: Multiscale modeling and experimental characterization of graphene-enhanced polylactic acid composites for 3D printing, A Muhammad and C Valero and P De Angelis and N Koutroumanis and D Semitekolos and B Jiménez and R Rivera and CS Ezquerro and R Srivastava and PN Pappas and C Galiotis and CA Charitidis and E Chiavazzo and P Asinari and M Laspalas and A Chiminelli and M Fasano, COMPOSITES PART B-ENGINEERING, 298, 112354 (2025). (DOI: 10.1016/j.compositesb.2025.112354) (abstract)
Roadmap for the development of machine learning-based interatomic potentials, YW Zhang and V Sorkin and ZH Aitken and A Politano and J Behler and A Thompson and TW Ko and SP Ong and O Chalykh and D Korogod and E Podryabinkin and A Shapeev and J Li and Y Mishin and ZR Pei and XL Liu and J Kim and Y Park and S Hwang and S Han and K Sheriff and YF Cao and R Freitas, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 023301 (2025). (DOI: 10.1088/1361-651X/ad9d63) (abstract)
MD assessment of irradiation resistance of FeMnNiCr under successive bombardment, CY Xiong and L Guo and ZH Liu and R Li and Q Peng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 025023 (2025). (DOI: 10.1088/1361-651X/adafc7) (abstract)
Exploring the relation between transonic dislocation glide and stacking fault width in FCC metals, KR Jones and K Dang and DN Blaschke and SJ Fensin and A Hunter, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 025020 (2025). (DOI: 10.1088/1361-651X/adb017) (abstract)
High-Fidelity Neutronics/Thermal Hydraulics/Pebble Flow Coupling Simulation of Pebble Bed Reactor HTR-PM, RH Li and JY Chen and AX Zhu and JA Liang and D She and HJ Zhang, NUCLEAR SCIENCE AND ENGINEERING, 199, 1954-1970 (2025). (DOI: 10.1080/00295639.2025.2471712) (abstract)
Molecular dynamics and machine learning study of tensile behavior in single-crystal tungsten containing He bubbles, PD Lin and Y Lin and HG Li and SG Cui and JF Nie and BW Zhong and YP Lu, MATERIALS & DESIGN, 252, 113831 (2025). (DOI: 10.1016/j.matdes.2025.113831) (abstract)
Structural, electronic, and Li-ion adsorption properties of PolyPyGY explored by first-principles and machine learning simulations: A new multi-ringed 2D carbon allotrope, KAL Lima and DA da Silva and GDA Nze and FLL de Mendonca and ML Jr Pereira and LA Jr Ribeiro, JOURNAL OF ENERGY STORAGE, 117, 116099 (2025). (DOI: 10.1016/j.est.2025.116099) (abstract)
Pseudo-dynamic viscoelastic stability analysis of anti-dip bedding rock slopes, SX Zhang and YF Wei and YL Liu and CY Chen and H Yang and X Zhang and P Liang, JOURNAL OF ROCK MECHANICS AND GEOTECHNICAL ENGINEERING, 17, 1631-1645 (2025). (DOI: 10.1016/j.jrmge.2024.03.029) (abstract)
Molecular Dynamics Study of the Ni Content-Dependent Mechanical Properties of NMC Cathode Materials, I Ul Haq and S Lee, CRYSTALS, 15, 272 (2025). (DOI: 10.3390/cryst15030272) (abstract)
Modeling Gas Adsorption and Mechanistic Insights into Flexibility in Isoreticular Metal-Organic Frameworks Using High-Dimensional Neural Network Potentials, O Tayfuroglu and A Kocak and Y Zorlu, LANGMUIR, 41, 7323-7335 (2025). (DOI: 10.1021/acs.langmuir.4c04578) (abstract)
A Coarse-Grained Model Describing the Critical Micelle Concentration of Perfluoroalkyl Surfactants in Ionic Aqueous Phase, E Barraud and C Dalmazzone and A Mouret and T De Bruin and B Creton and D Pasquier and V Lachet and C Nieto-Draghi, LANGMUIR, 41, 7272-7282 (2025). (DOI: 10.1021/acs.langmuir.4c04293) (abstract)
Evidence and origin of anomalous diffusion of Ag+ ion in amorphous silica: A molecular dynamics study with neural network interatomic potentials, S Trillot and N Tarrat and N Combe and P Benzo and C Bonafos and M Benoit, JOURNAL OF CHEMICAL PHYSICS, 162, 104701 (2025). (DOI: 10.1063/5.0251120) (abstract)
Molecular dynamics simulation of the transport and structural properties for methanol-octane blends at engine-relevant conditions, R Kashyap and K Saha and KA Subramanian, INTERNATIONAL JOURNAL OF GREEN ENERGY (2025). (DOI: 10.1080/15435075.2025.2475154) (abstract)
Competitive adsorption and diffusion of methane and vapor-phase per- and polyfluoroalkyl substances in montmorillonite nano pores: Environmental implications, R Xu and Q Wang and FS Zha and JW Wu and BMS Shobha and DN Singh, WASTE MANAGEMENT, 200, 114746 (2025). (DOI: 10.1016/j.wasman.2025.114746) (abstract)
Multiscale design of tailored cathode materials for extended-capacity Li-O2 batteries, K Hayat and D Bahamon and LF Vega and A Alhajaj, JOURNAL OF ENERGY STORAGE, 117, 116206 (2025). (DOI: 10.1016/j.est.2025.116206) (abstract)
Unveiling the deformation behaviors and mechanisms of Fe2.5Ni2.5CrAl multi-principal elements alloy, L Qiao and JC Zhu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 931, 148154 (2025). (DOI: 10.1016/j.msea.2025.148154) (abstract)
Hamiltonian replica-exchange method α-REMD for ring spearing elimination in polymers, AY Kunitsyn and NA Nekrasova and NV Krivoshchapov and EV Alexandrov and AA Pavlov and MG Medvedev, JOURNAL OF CHEMICAL PHYSICS, 162, 104114 (2025). (DOI: 10.1063/5.0241538) (abstract)
Dynamic heterogeneity of short semi-crystalline polymer chains during recrystallization, M Heidari and M Labousse and L Leibler, JOURNAL OF CHEMICAL PHYSICS, 162, 104901 (2025). (DOI: 10.1063/5.0243325) (abstract)
Grain size refinement of hard nitride coating to mitigate fatigue performance degradation in ductile metal substrate, ZL Zhang, INTERNATIONAL JOURNAL OF FATIGUE, 197, 108935 (2025). (DOI: 10.1016/j.ijfatigue.2025.108935) (abstract)
Thermophysical properties of SWCNT/molten carbonate composite phase change material: A molecular dynamics study, JT Wang and MY Yang and YT Jia and HL Chang, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 164, 108857 (2025). (DOI: 10.1016/j.icheatmasstransfer.2025.108857) (abstract)
Structural and transport properties of lithium alumino-phosphate glass solid electrolytes: A molecular dynamics study, O El Kssiri and A Tahiri and A Faik and M Filali and M Naji, COMPUTATIONAL MATERIALS SCIENCE, 253, 113809 (2025). (DOI: 10.1016/j.commatsci.2025.113809) (abstract)
Exploring the distinct lubrication mechanisms of functionalized ionic liquids in air and vacuum: Insights into molecular-level behavior and performance, GN Qu and L Liu and HL Fang and Y Li and SW Zhang and LT Hu, APPLIED SURFACE SCIENCE, 696, 162955 (2025). (DOI: 10.1016/j.apsusc.2025.162955) (abstract)
A molecular dynamics study of swelling, structural and dynamic properties of 2:1 Cis-vacant Cs saturated smectite, PY Gao and YC Zhang and XD Liu and XC Lu, APPLIED CLAY SCIENCE, 270, 107788 (2025). (DOI: 10.1016/j.clay.2025.107788) (abstract)
A high-frequency nanoscale positioner driven by an external electric field: a molecular dynamics study, HC Feng and K Cai and J Shi and YY Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 7326-7335 (2025). (DOI: 10.1039/d4cp04379k) (abstract)
An active learning force field for the thermal transport properties of organometallic complex crystals, WJ Zhang and WT Li and ZG Shuai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 8295-8304 (2025). (DOI: 10.1039/d5cp00232j) (abstract)
Transferability of machine-learning interatomic potential to α-Fe nanocrystalline deformation, K Ito and T Yokoi and K Hyodo and H Mori, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 291, 110132 (2025). (DOI: 10.1016/j.ijmecsci.2025.110132) (abstract)
Amorphization evolution study of CrCoFeNiMn high entropy alloy for mechanical performance optimization by deep potential molecular dynamics, WT Zhou and J Song and L Lin and HL Yang and SQ Guo and G Ran and YF Wang, NPJ COMPUTATIONAL MATERIALS, 11, 69 (2025). (DOI: 10.1038/s41524-025-01561-1) (abstract)
Thermodynamic and structural insights into RNA stretching: size, composition, and secondary structure effects, A Kroyan and SK Schnell, MOLECULAR PHYSICS, 123 (2025). (DOI: 10.1080/00268976.2025.2477212) (abstract)
Chemifriction and Superlubricity: Friends or Foes?, PH Ying and X Gao and A Natan and M Urbakh and O Hod, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 2934-2941 (2025). (DOI: 10.1021/acs.jpclett.5c00193) (abstract)
Mechanistic Insight on Ethanol Driven Swelling and Disruption of Cholesterol Containing Biomimetic Vesicles From Coarse-Grained Molecular Dynamics, Shobhna and A Dutta and HK Kashyap, JOURNAL OF COMPUTATIONAL CHEMISTRY, 46, e70050 (2025). (DOI: 10.1002/jcc.70050) (abstract)
Dual-MOF-Layered Films via Solution Shearing Approach: A Versatile Platform for Tunable Chemiresistive Sensors, C Park and J Woo and M Jeon and JW Baek and E Shin and J Kim and S Park and ID Kim, ACS NANO, 19, 11230-11240 (2025). (DOI: 10.1021/acsnano.4c18848) (abstract)
Effect of water content and hydrostatic pressure on the shear properties of montmorillonite: A molecular dynamics study, XB Zheng and QL Liu and W Lu and HL Sun and DB Li, MATERIALS TODAY COMMUNICATIONS, 45, 112159 (2025). (DOI: 10.1016/j.mtcomm.2025.112159) (abstract)
Molecular dynamics study of the micro-mechanism of CO2 hydrate formation in the confined space of porous media, XM Zhang and T Shan and HB Song and JP Li and QB Wu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 244, 126940 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.126940) (abstract)
Study on grain size dependence of shape memory effect in nanocrystalline NiTi shape memory alloys with grain size below 20 nm based on molecular dynamics simulation, YQ Zhang and KR Guo and WQ Yu and JL Liu and P Lin and SY Jiang, MATERIALS TODAY NANO, 30, 100610 (2025). (DOI: 10.1016/j.mtnano.2025.100610) (abstract)
Large manipulation of competing bonding phases in ultrathin carbon layer system, N Dwivedi and SV Sunkara and C Dhand and R Yeo and AK Srivastava and SKRS Sankaranarayanan and D Dragoe and VA Esaulov and CS Bhatia, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 714, 136548 (2025). (DOI: 10.1016/j.colsurfa.2025.136548) (abstract)
Reactive molecular dynamics investigation on the interfacial-bond- induced atomic-scale wear process of diamond-like carbon: Effect of carbon hybridization states, YQ Huang and P Zhuo and ZH He and YX Li and HJ Xu and PF Shi and M Kubo and C Xiao and SE Franklin and LM Qian and Y Wang, APPLIED SURFACE SCIENCE, 696, 162924 (2025). (DOI: 10.1016/j.apsusc.2025.162924) (abstract)
Enhancing elemental phase-change chalcogenide glass through tailored alloying, QD Xu and M Xu and RC Gu and SQ Tang and SJ Yuan and SY Wang and ZR Wang and CZ Wang and XS Miao and R Mazzarello and M Xu, ACTA MATERIALIA, 289, 120896 (2025). (DOI: 10.1016/j.actamat.2025.120896) (abstract)
Machine learning insights into calcium phosphate nucleation and aggregation, J Wang and X Wang and DG Xu, ACTA BIOMATERIALIA, 195, 547-558 (2025). (DOI: 10.1016/j.actbio.2025.02.036) (abstract)
Application of DP-MD methodology in ion implantation for wide bandgap power semiconductor materials, JS Chen and JH Li and XY Xiao and HY Qiao and JF Yang and P Peng and J Xiao and M Tao and J Liu, SURFACES AND INTERFACES, 62, 106140 (2025). (DOI: 10.1016/j.surfin.2025.106140) (abstract)
Formation of three-dimensional dislocation networks in α-iron twist grain boundaries: Insights from first-principles neural network interatomic potentials, FS Meng and JH Li and S Shinzato and K Matsubara and WT Geng and S Ogata, COMPUTATIONAL MATERIALS SCIENCE, 253, 113812 (2025). (DOI: 10.1016/j.commatsci.2025.113812) (abstract)
Predicting the catalytic mechanisms of CuO/PbO on energetic materials using machine learning interatomic potentials, MJ Wen and JH Han and XH Zhang and Y Zhao and Y Zhang and DP Chen and QZ Chu, CHEMICAL ENGINEERING SCIENCE, 309, 121494 (2025). (DOI: 10.1016/j.ces.2025.121494) (abstract)
Highly active and stable surface defects on Pt-based nanoshell/carbon nanotubes composite for alcohol oxidation catalysis, J He and WH Li and C Chen and YJ Song and CJ Li and HL Yu and T Xiong and Z Yu and KP Tai and N Gao and J Tan and C Liu, CARBON, 238, 120215 (2025). (DOI: 10.1016/j.carbon.2025.120215) (abstract)
Atomic-scale interfacial strengthening mechanism of nano intermetallic compounds in Ti-Ni bimetallic alloys, H Li and ZF Huang and DQ Xu and Q Shen and F Chen, MECHANICS OF MATERIALS, 205, 105329 (2025). (DOI: 10.1016/j.mechmat.2025.105329) (abstract)
Atomic-Scale Interfacial Dynamics and Twin Formation in Cu/Al2Cu/Al Layered Composites During Cooling: Insights from Molecular Dynamics Simulations, S Li and YF Cui and WY Wang and JP Xie and AQ Wang and FY Zhang and ZP Mao, NANOMATERIALS, 15, 437 (2025). (DOI: 10.3390/nano15060437) (abstract)
Direct Determination of Ratios of All Conformations and Their Lifetimes for Small Flexible Molecules from Molecular Dynamics Simulations: 1,3-Propanediol in an Aqueous Environment, OV Grineva, MOLECULES, 30, 1285 (2025). (DOI: 10.3390/molecules30061285) (abstract)
Tuning higher order structure in colloidal fluids, XY Wu and K Skipper and YS Yang and FJ Moore and FC Meldrum and CP Royall, SOFT MATTER, 21 (2025). (DOI: 10.1039/d4sm00889h) (abstract)
Fine-tuned perovskite hollow fiber reactor for efficient degradation of ciprofloxacin, XH Tan and ZF Cheng and B Bian and HQ Zhang and ZJ Chen and R Tan and BJ Ni and B Weng and N Han, RARE METALS, 44, 4826-4838 (2025). (DOI: 10.1007/s12598-024-03002-2) (abstract)
Solvation-mediated adsorption mechanism of solvated lithium ions at a charged solid-liquid interface for electrochemical energy storage: atomic scale investigation and insights, M Hamza and BA Mei and RD Liao and HH Feng and ZX Zuo and ZU Tahir and R Xiong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 6486-6499 (2025). (DOI: 10.1039/d4cp04490h) (abstract)
Revealing nanoscale mechanisms of pyrolysis at phenolic resin/carbon fiber interface, I Gallegos and V Varshney and J Kemppainen and GM Odegard, JOURNAL OF MATERIALS SCIENCE, 60, 5106-5124 (2025). (DOI: 10.1007/s10853-025-10769-x) (abstract)
A Comprehensive Review of the Tunicate Swarm Algorithm: Variations, Applications, and Results, R Zheng and AG Hussien and A Bouaouda and R Zhong and G Hu, ARCHIVES OF COMPUTATIONAL METHODS IN ENGINEERING, 32, 2917-2986 (2025). (DOI: 10.1007/s11831-025-10228-5) (abstract)
Lattice-Matched Heterogeneous Nucleation Eliminates Defective Buried Interfaces in Halide Perovskites, P Ahlawat and C Clementi and F Musil and MA Filip and MI Dar, CHEMISTRY OF MATERIALS, 37, 2177-2191 (2025). (DOI: 10.1021/acs.chemmater.4c03034) (abstract)
Nonmonotonous Translocation Dynamics of Highly Deformable Particles across Channels, SR Zhou and P Lyu and Y Huang and XK Man and SY Xiao, ACS NANO, 19, 10807-10815 (2025). (DOI: 10.1021/acsnano.4c11319) (abstract)
Gromologist: A GROMACS-oriented utility library for structure and topology manipulation, M Wieczór and J Czub and M Orozco, SOFTWAREX, 30, 102118 (2025). (DOI: 10.1016/j.softx.2025.102118) (abstract)
Machine learning-driven molecular dynamics unveils a bulk phase transformation driving ammonia synthesis on barium hydride, AT Gardini and U Raucci and M Parrinello, NATURE COMMUNICATIONS, 16, 2475 (2025). (DOI: 10.1038/s41467-025-57688-8) (abstract)
Improving helium bubble models in tungsten: Refined structural and energetic insights, C Song and XS Kong and J Hou and CS Liu and ZM Xie, JOURNAL OF NUCLEAR MATERIALS, 608, 155743 (2025). (DOI: 10.1016/j.jnucmat.2025.155743) (abstract)
Shock-induced plasticity and interface intermixing mechanisms in nanolaminates with negative heat of mixing, Y Li and MT Tan and W Xiong and C Liu and GQ Han and XF Zhang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 35, 7130-7141 (2025). (DOI: 10.1016/j.jmrt.2025.03.051) (abstract)
Impact of hydrogen distributions near screw dislocations on yield stress in α-Fe, P Kumar and MM Ludhwani and AK Kanjarla and I Adlakha, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 116, 178-189 (2025). (DOI: 10.1016/j.ijhydene.2025.02.435) (abstract)
Experimental and molecular dynamics study on the reaction characteristics of methane-ammonia mixed fuel on SOFC anodes, YT Guo and T Taniuchi and S Nozaki and M Kishimoto and H Iwai, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 244, 126947 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.126947) (abstract)
Molecular insights into water flow in double-walled carbon nanotubes with annular confinement, XJ Xu and SC Li and CC Lu and Y Zhang and Y Yu and S Zhang and JH Zhao and N Wei, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 714, 136561 (2025). (DOI: 10.1016/j.colsurfa.2025.136561) (abstract)
Molecular Insights into Geochemical Reactions of Iron-Bearing Minerals: Implications for Hydrogen Geo-Storage, H Lee and RY Zheng and LL Huang and TC Germann and MR Gross and M Mehana, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 13, 4548-4559 (2025). (DOI: 10.1021/acssuschemeng.4c10515) (abstract)
Effect of reversible dislocation-based deformation on nanoparticle strain at failure, CR Zhang and AK Prasad and T Liu and TDB Jacobs and A Martini, NANOSCALE, 17, 9297-9307 (2025). (DOI: 10.1039/d4nr05138f) (abstract)
Mechanism and prediction of screw dislocation strengthening by interstitials in advanced high-strength steels: Application to Fe-C and Fe-N alloys, P Andric and SE Restrepo and F Maresca, MECHANICS OF MATERIALS, 205, 105314 (2025). (DOI: 10.1016/j.mechmat.2025.105314) (abstract)
Mechanism of enhanced oil recovery by supercritical CO2 in nanopores, a molecular dynamics simulation, JR Wang and YT Liu and B Zhang and BW Zhang and YT He and RK Chai, GEOENERGY SCIENCE AND ENGINEERING, 250, 213804 (2025). (DOI: 10.1016/j.geoen.2025.213804) (abstract)
Probing additives for green lubricants with the aid of machine learning molecular The case of molecules for solutions, HTT Ta and M Ferrario and S Loehlé and MC Righí, APPLIED SURFACE SCIENCE, 695, 162836 (2025). (DOI: 10.1016/j.apsusc.2025.162836) (abstract)
Atomistic insights into the humidity response of nanocellulose: a molecular dynamics study, BJ Gao and HJ Wang and J Wan and H Yin, JOURNAL OF MOLECULAR MODELING, 31, 114 (2025). (DOI: 10.1007/s00894-025-06340-9) (abstract)
Hepatic arterial infusion chemotherapy combined with lenvatinib and immune checkpoint inhibitor versus lenvatinib for advanced hepatocellular carcinoma: a multicenter study with propensity score and coarsened exact matching, QF Zhou and H Li and Y Liang and RX Li and XH Wang and W Wang and MY Liu and F Duan and ZM Huang, RADIOLOGIA MEDICA, 130, 662-673 (2025). (DOI: 10.1007/s11547-025-01975-3) (abstract)
Enhancing Ion Emission: Insights from Molecular Dynamics and Monte Carlo Simulations, MJ Kanski and S Louerdi and Z Postawa, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 2875-2880 (2025). (DOI: 10.1021/acs.jpclett.4c03640) (abstract)
Molecular dynamics simulation study on the nano-cutting mechanism of polycrystalline layered aluminum film using negative rake angle cutting tools and micro-laser assistance, JY Liu and GF Shi and SW Meng and ZW Jiang, MATERIALS TODAY COMMUNICATIONS, 44, 112163 (2025). (DOI: 10.1016/j.mtcomm.2025.112163) (abstract)
Molecular dynamics simulations combined with experimental investigations of Cu@Ag core-shell nanoparticles and their applications in electronic pastes, TX Gao and YP Le and YJ Pan and YK Wang and CY Liu and JK Liu and L Wan and T Shen and Y Zhu, MATERIALS TODAY COMMUNICATIONS, 44, 112196 (2025). (DOI: 10.1016/j.mtcomm.2025.112196) (abstract)
Unraveling the molecular mechanisms of antisolvent action in localized high-concentration electrolytes for lithium metal batteries, YZ Wu and PY Yu and TT Dong and L Wang and H Xu and JP Wang and XM He, MATERIALS TODAY, 83, 223-230 (2025). (DOI: 10.1016/j.mattod.2025.01.005) (abstract)
Dissolution wetting of liquid copper on steel substrate - phenomena occurring during liquid-solid interaction, M Janusz-Skuza and A Bigos and F Valenza and S Gambaro and M Bieda and ME Trybula and J Wojewoda- Budka, MATERIALS CHARACTERIZATION, 223, 114911 (2025). (DOI: 10.1016/j.matchar.2025.114911) (abstract)
JOYCE3.0: A General Protocol for the Specific Parametrization of Accurate Intramolecular Quantum Mechanically Derived Force Fields, S Giannini and PM Martinez and A Semmeq and JP Galvez and A Piras and A Landi and D Padula and JG Vilhena and J Cerezo and G Prampolini, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 3156-3175 (2025). (DOI: 10.1021/acs.jctc.5c00010) (abstract)
Simulation of the mechanical properties of crystalline diamond nanoparticles with an amorphous carbon shell, G García-Vidable and N Amigo and FE Palay and RI González and F Aquistapace and EM Bringa, DIAMOND AND RELATED MATERIALS, 154, 112188 (2025). (DOI: 10.1016/j.diamond.2025.112188) (abstract)
New insights into the interfacial shear behavior of new-to-old concrete: A molecular dynamics simulation study, HP Huang and B Jiang and T Guo and MX Fang and TF Wang and YM Tu and YH Ji and C Wang and G Sas, CONSTRUCTION AND BUILDING MATERIALS, 471, 140691 (2025). (DOI: 10.1016/j.conbuildmat.2025.140691) (abstract)
Synergistic effect of rhenium and tungsten in nickel-based model single crystal superalloys, W Tan and TT He and XA Zhang and BQ Lin and HX Xie and T Yu and CC Shi and YM Wen and CY Wang and Z Zhang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 35, 6965-6975 (2025). (DOI: 10.1016/j.jmrt.2025.02.235) (abstract)
Imaging neutron radiation-induced defects in single-crystal chemical vapor deposition diamond at the atomic level, JL Zhang and FT Huang and S Li and GJ Yu and ZF Xu and LF Hei and FX Lv and A Horne and P Wang and M Qi, DIAMOND AND RELATED MATERIALS, 154, 112189 (2025). (DOI: 10.1016/j.diamond.2025.112189) (abstract)
Electron-dislocation interactions in electroplastic effects of pure aluminum: Thermal fluctuation-assisted electron wind mechanism, XW Ren and ZJ Wang, COMPUTATIONAL MATERIALS SCIENCE, 253, 113818 (2025). (DOI: 10.1016/j.commatsci.2025.113818) (abstract)
Atomistic insights on P implantation by using molecular ion beams for scalable spin-qubit arrays, TF Bouvier and V Jantunen and S Vihuri and AL Cazalilla and F Djurabekova, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 58, 105105 (2025). (DOI: 10.1088/1361-6463/ada3bb) (abstract)
Optimizing compressive strength prediction of sustainable concrete using ternary-blended agro-waste ash, sugarcane bagasse ash, and rice husk ash with soft computing techniques, PA Nadgouda and DR Kumar and AK Sharma and W Wipulanusat, STRUCTURAL CONCRETE, 26, 7608-7636 (2025). (DOI: 10.1002/suco.202401562) (abstract)
Artificial Intelligence and Multiscale Modeling for Sustainable Biopolymers and Bioinspired Materials, XQ Wang and ZQ Jin and D Ravichandran and GX Gu, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202416901) (abstract)
Significant Enhancement in Conductivity in Ethylene Oxide-Based Branched Polymer Electrolytes in the Presence of Sodium Salt, TS Akash and R Ishraaq and S Das, MACROMOLECULES, 58, 3321-3330 (2025). (DOI: 10.1021/acs.macromol.4c02554) (abstract)
Topology and Mechanical Properties of Polymer Networks Formed under Free Radical and Atom Transfer Radical Polymerizations, ZD Zhang and J Krajniak and AZ Dookhith and Y Tian and HS Sachar and N Marioni and TJ Duncan and J Liu and GE Sanoja and V Ganesan, MACROMOLECULES, 58, 3168-3187 (2025). (DOI: 10.1021/acs.macromol.4c03138) (abstract)
Enhanced CO2 Separation Performance of a Modified Composite Membrane Based on a Covalent Organic Framework by Molecular Simulation, SJ Liu and LY Shi and LZ Meng and MM Ge and XM Liu and TM Fang, LANGMUIR, 41, 7495-7506 (2025). (DOI: 10.1021/acs.langmuir.4c05022) (abstract)
Theoretical Design of High-Performance Solid-State Electrolyte Na3La3Gd1Sm1Cl18, SJ Hussain and TY Liu and R Raza and Q Sun, ACS APPLIED ENERGY MATERIALS, 8, 3963-3972 (2025). (DOI: 10.1021/acsaem.5c00529) (abstract)
Molecular dynamics simulation of palmitic acid molecular passivation affecting the surface activity of aluminum nanoparticles, Y Liu and AJ Li and YX Lei and T Guo and CJ Zhao and KJ Xu, SCIENTIFIC REPORTS, 15, 8287 (2025). (DOI: 10.1038/s41598-025-92292-2) (abstract)
Exploring glass transition in polyethylene via molecular dynamics: From bulk to isolated chain, E Beaumont and A Fleury and A Noroozi and G Vignaud and M Meunier and A Soldera, POLYMER TESTING, 145, 108758 (2025). (DOI: 10.1016/j.polymertesting.2025.108758) (abstract)
An atomistic study connecting underlying dislocation behavior with superior mechanical properties of NiCoCr medium entropy alloy, T Banerjee and A Sharma and S Picak and M Lattemann and P Singh, MATERIALS TODAY COMMUNICATIONS, 44, 112065 (2025). (DOI: 10.1016/j.mtcomm.2025.112065) (abstract)
Anomalous component-dependent lattice thermal conductivity in MoWTaTiZr refractory high-entropy alloys, J Zhang and HC Zhang and J Xiong and S Chen and YW Zhang and G Zhang, ISCIENCE, 28, 112100 (2025). (DOI: 10.1016/j.isci.2025.112100) (abstract)
Solid-state dewetting of co-sputtered thin Mo-Cu films accompanied by phase separation, FT Li and A Mostafa and J Zimmerman and Z Liang and J Yeom and J Janczak-Rusch and N Abdolrahim and E Rabkin, ACTA MATERIALIA, 289, 120889 (2025). (DOI: 10.1016/j.actamat.2025.120889) (abstract)
Effect of Polyelectrolytes on the Photoluminescence of Single-Walled Carbon Nanotubes-Experimental and Simulation Studies, HM Dewey and F Rahmani and N Sultana and MA Pasquinelli and J Budhathoki-Uprety, ACS OMEGA, 10, 11474-11482 (2025). (DOI: 10.1021/acsomega.4c11646) (abstract)
Molecular dynamics and FDTD method synergistic modulation for surface emission in luminescent glass by metal nanoparticles, YX Wang and YC Liang and Q Xie and C Jiang, OPTICS EXPRESS, 33, 9164-9175 (2025). (DOI: 10.1364/OE.545027) (abstract)
Molecular dynamics studies of oxide ion transport in Sr-doped LaFeO3: role of cationic environments and cooperativity, S Ray and PP Kumar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 6994-7003 (2025). (DOI: 10.1039/d5cp00131e) (abstract)
Effects of Adding Al/Fe Content on the Wear Properties in CoCrNi Medium-Entropy Alloy Coatings Deposited by Laser Cladding, JY Xu and WP Liang and Q Miao and RT Wan and YY Sun and JC Wen and JY Yu and S Yang, COATINGS, 15, 320 (2025). (DOI: 10.3390/coatings15030320) (abstract)
Gradient all-nanostructured aerogel fibers for enhanced thermal insulation and mechanical properties, XT Fu and LM Si and ZX Zhang and TT Yang and QC Feng and JW Song and SZ Zhu and DD Ye, NATURE COMMUNICATIONS, 16, 2357 (2025). (DOI: 10.1038/s41467-025-57646-4) (abstract)
Double-Walled Carbon Nanotubes with Dynamic Strength of over 90 GPa Enhanced by Intershell Friction, HJ Yue and HZ Xing and LX Qin and YX Bai and XY Li and F Wei, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202414643) (abstract)
Mechanistic insights into temperature effects for ionic conductivity in Li6PS5Cl, ZC Li and JX Huang and XG Ren and JB Li and RJ Xiao and H Li, JOURNAL OF POWER SOURCES, 640, 236632 (2025). (DOI: 10.1016/j.jpowsour.2025.236632) (abstract)
Investigation on the ignition and combustion performance of strained ring biomass hydrocarbon fuel 6,6-dimethylspirobicyclo3.1.1 heptane-2,1′-cyclopropane, XY Chen and ZY Yuan and S Yan and ZZ Li and H Zhang and YT Dai and YS Guo and WJ Fang, FUEL, 393, 135001 (2025). (DOI: 10.1016/j.fuel.2025.135001) (abstract)
Friction reduction and wear mechanisms of Si-DLC film in humid environment: A ReaxFF MD study, HB Sun and Z Li and D Wang and H Zhou, DIAMOND AND RELATED MATERIALS, 154, 112186 (2025). (DOI: 10.1016/j.diamond.2025.112186) (abstract)
A Theoretical Investigation on Coupled Mass-charge Transport in a Binary Fluid, A Cappai and D Loi and C Melis and L Colombo, ADVANCED THEORY AND SIMULATIONS, 8 (2025). (DOI: 10.1002/adts.202401371) (abstract)
Mitigating Strain Localization via Stabilized Phase Boundaries for Strengthening Multi-Principal Element Alloys, JL Du and SK Guo and HQ Feng and WJ Li and ZX Huang and ZJ Sun and YL Feng and P Wang and Y Li, ADVANCED SCIENCE, 12, 2414783 (2025). (DOI: 10.1002/advs.202414783) (abstract)
Wetting Behavior of Zn Droplets on Fe Surfaces: Insights from Molecular Dynamics Simulations, LY Cheng and HJ Mei and BQ Wu and L Chen and FF Wang and GQ Yang and JF Li and LT Kong, LANGMUIR, 41, 7027-7039 (2025). (DOI: 10.1021/acs.langmuir.4c05308) (abstract)
Nanowire-Activated Formation of Coaxial Core-Shell Nanostructure Encapsulated by Carbon Nanotube, PF Wu and WY Feng and CQ Lin and ZD Lin and MB Liu, LANGMUIR, 41, 6920-6930 (2025). (DOI: 10.1021/acs.langmuir.4c05237) (abstract)
Microscopic friction mechanisms of graphene layers with overlapping boundaries coated on metal surfaces, LJ Li and QQ Cao and Y Yang and HL Chen and JW Li and ZQ Gu and Y Lyu, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 714, 136502 (2025). (DOI: 10.1016/j.colsurfa.2025.136502) (abstract)
Optimisation of silane chemistry with machine learning and molecular dynamics, AS Bhesania and TW Sirk and BC Rinderspacher and M Benvenuto and M Kubota and SC Chowdhury and JW Jr Gillespie, MOLECULAR SIMULATION, 51, 229-241 (2025). (DOI: 10.1080/08927022.2025.2470804) (abstract)
Visual outcome including visual field defects after treatment of paediatric optic pathway glioma: A nationwide cohort study, CAM Bennebroek and J van Zwol and MCM van Swijndregt and SE Loudon and ALW Groot and NJC Bauer and JW Pott and IC Notting and AJ van Sorge and MM van Genderen and P de Graaf and AYN Meeteren and P Saeed and GL Porro, ACTA OPHTHALMOLOGICA, 103, 662-673 (2025). (DOI: 10.1111/aos.17476) (abstract)
Stress-Driven Grain Boundary Structural Transition in Diamond by Machine Learning Potential, CC Lu and Z Li and XX Sang and ZY Fan and XJ Xu and YY Zhang and K Xu and YH Cheng and JH Zhao and JC Zheng and N Wei, SMALL, 21, 2409092 (2025). (DOI: 10.1002/smll.202409092) (abstract)
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Influence of topology on rheological properties of polymer ring melts, R Datta and P Virnau, JOURNAL OF CHEMICAL PHYSICS, 162, 094902 (2025). (DOI: 10.1063/5.0250414) (abstract)
Temperature-driven flows in nanochannels: Theory and simulations, P Anzini and Z Filiberti and A Parola, JOURNAL OF CHEMICAL PHYSICS, 162, 094501 (2025). (DOI: 10.1063/5.0251775) (abstract)
Realizing Intrinsically Ultralow and Glass-Like Thermal Transport via Chemical Bonding Engineering, ZH Xia and XC Shen and J Zhou and YL Huang and YL Yang and JG He and Y Xia, ADVANCED SCIENCE, 12 (2025). (DOI: 10.1002/advs.202417292) (abstract)
On the Structure-Property Relationship of Semi-Coherent FeCr2O4/Cr2O3 Spinel/Corundum Interfaces, BP Uberuaga and P Hatton and AA Kohnert and TC Kaspar, ADVANCED MATERIALS INTERFACES, 12, 2500047 (2025). (DOI: 10.1002/admi.202500047) (abstract)
Charting the envelope of mechanical properties of synthetic silk fibers through predictive modeling of the drawing process, JJ Graham and SV Subramani and XY Yang and TM Russell and FZ Zhang and S Keten, SCIENCE ADVANCES, 11, eadr3833 (2025). (DOI: 10.1126/sciadv.adr3833) (abstract)
Molecular dynamics simulation of Al (001) surface magnetron sputtering of WS2 thin films, SX Wang and SS Liu and SH Duan, JOURNAL OF APPLIED PHYSICS, 137, 095303 (2025). (DOI: 10.1063/5.0251174) (abstract)
High Radiation Resistance in the Binary W-Ta System Through Small V Additions: A New Paradigm for Nuclear Fusion Materials, MA Tunes and D Parkison and BC Sun and P Willenshofer and S Samberger and C Frühwirth and S Tripathi and BK Derby and JKS Baldwin and SJ Fensin and D Sobieraj and JS Wrobel and J Byggmäestar and S Pogatscher and E Martinez and D Nguyen-Manh and O El-Atwani, ADVANCED SCIENCE, 12 (2025). (DOI: 10.1002/advs.202417659) (abstract)
Formation of the 15 Å phase as the most expanded hydrated mineral in cold subduction zone, Y Bang and J Kim and J Choi and H Sim and DZ Zhang and TY Jeon and TJ Shin and HP Liermann and KD Kwon and Y Lee, NATURE COMMUNICATIONS, 16, 2279 (2025). (DOI: 10.1038/s41467-025-56672-6) (abstract)
The Transport Properties of Water and Ions Confined in the Highly Aligned Graphene Aerogels: A Molecular Dynamics Simulation, XL Zhang and RZ Bai and ZR Qi and YF Cui and JK Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 3065-3072 (2025). (DOI: 10.1021/acs.jpcb.4c07732) (abstract)
Does the Naıve Mode-Coupling Power Law Divergence Provide an Objective Determination of the Crossover Temperature in Glass Formation Behavior?, JH Hung and DS Simmons, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 3018-3027 (2025). (DOI: 10.1021/acs.jpcb.4c06623) (abstract)
Data-efficient construction of high-fidelity graph deep learning interatomic potentials, TW Ko and SP Ong, NPJ COMPUTATIONAL MATERIALS, 11, 65 (2025). (DOI: 10.1038/s41524-025-01550-4) (abstract)
Combining integral equation closures with force density functional theory for the study of inhomogeneous fluids, SM Tschopp and H Vahid and A Sharma and JM Brader, SOFT MATTER, 21, 2633-2645 (2025). (DOI: 10.1039/d4sm01262c) (abstract)
Helium behavior in W-Ta-Cr-V high-entropy alloy: An interatomic potential and molecular dynamics simulations, SM Chen and YC Chen and RJ Pan and XC Liao and RY Qiu and L Guo and ZX Liu and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 608, 155728 (2025). (DOI: 10.1016/j.jnucmat.2025.155728) (abstract)
Molecular study of high-pressure hydrogen decompression in amorphous polyethylene, GZ Ding and CJ Tighe and LH Tam and C Wu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 114, 267-278 (2025). (DOI: 10.1016/j.ijhydene.2025.03.056) (abstract)
Nanoscale surface engineering for reducing gas hydrate adhesion, R Ma and SB Xiao and YH Chang and JY He and ZL Zhang, ENERGY, 320, 135164 (2025). (DOI: 10.1016/j.energy.2025.135164) (abstract)
Corrosion resistance of Ni-Cu-Ni coating under hydrostatic pressure: Experimental and molecular dynamics investigations, XF Xie and YX Cai and SU Rehman and I Bulyk and SG Zhou and SX Xiong and H Wang and B Yang and MN Yang, ELECTROCHIMICA ACTA, 523, 145897 (2025). (DOI: 10.1016/j.electacta.2025.145897) (abstract)
Assessing the Capriccio method via one-dimensional systems for coupled continuum-particle simulations in various uniaxial load cases using a novel interdimensional comparison approach, L Laubert and F Weber and S Pfaller, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 439, 117817 (2025). (DOI: 10.1016/j.cma.2025.117817) (abstract)
Strengthening or softening: On the impact of off-stoichiometry on the mechanical properties of ZrC, SS Huang and FF Dai and XP Xiang and WY Lu and HJ Fu and ZG Wu and SJ Zhao, ACTA MATERIALIA, 289, 120892 (2025). (DOI: 10.1016/j.actamat.2025.120892) (abstract)
Investigation on the Bending Mechanism of Single-Crystal Copper Under High Bending Rates via Molecular Dynamics, P Wu and PY Zhao and ZK Li and JW Wu and JB Tan, MICROMACHINES, 16, 314 (2025). (DOI: 10.3390/mi16030314) (abstract)
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Flux Hypothesis for Odd Transport Phenomena, C Hargus and A Deshpande and AK Omar and KK Mandadapu, PHYSICAL REVIEW LETTERS, 134, 097105 (2025). (DOI: 10.1103/PhysRevLett.134.097105) (abstract)
In silico investigation of anisotropy in the mechanism of plastic activities during nanoscratch of nickel: a molecular dynamics study, VK Majeti and DK Dubey and J Jain, MOLECULAR SIMULATION, 51, 242-256 (2025). (DOI: 10.1080/08927022.2025.2472832) (abstract)
Impact of the twin boundary on nickel-based superalloy behavior during tensile deformation using molecular dynamics, H Heydari and SH Nourbakhsh and M Zolfaghari, JOURNAL OF MATERIALS SCIENCE, 60, 5211-5231 (2025). (DOI: 10.1007/s10853-025-10745-5) (abstract)
Nuclear magnetic resonance properties of silica glass under pressure up to 2 Mbar: A view from ab initio calculations, JH Parq and YS Yi and SM Lee and J Yu and SK Lee, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 108 (2025). (DOI: 10.1111/jace.20474) (abstract)
Computational Study on the Lifting of Aluminum Particles from a Hydroxyl-Terminated Polybutadiene Burning Surface, YX Zhou and MR Zachariah, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 5696-5701 (2025). (DOI: 10.1021/acs.jpcc.4c08542) (abstract)
Three-Dimensional Trajectory Planning for Unmanned Aerial Vehicles Using an Enhanced Crowned Porcupine Optimization Algorithm, XY Liu and L Ding and AT Musa and HT Wu, INTERNATIONAL JOURNAL OF AERONAUTICAL AND SPACE SCIENCES, 26, 2927-2950 (2025). (DOI: 10.1007/s42405-025-00913-x) (abstract)
Gaussian Process-Supported Optimization of the Transferable Anisotropic Mie Potential Force Field for Primary Alkylamines, M Fleck and R Katsuta and T Esper and N Hansen and J Gross, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 6170-6179 (2025). (DOI: 10.1021/acs.iecr.4c04170) (abstract)
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Design of reverse osmosis membranes for molecular separation: Size- exclusion vs. Adsorption-facilitation mechanisms, YY Wu and LC Lin, SEPARATION AND PURIFICATION TECHNOLOGY, 364, 132269 (2025). (DOI: 10.1016/j.seppur.2025.132269) (abstract)
Velocity Jumps for Molecular Dynamics, N Gouraud and L Lagardère and O Adjoua and T Plé and P Monmarché and JP Piquemal, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 2854-2866 (2025). (DOI: 10.1021/acs.jctc.5c00023) (abstract)
Tension-compression asymmetry of gradient nanograined high-entropy alloys, XG Yang and F Yin, RSC ADVANCES, 15, 7546-7562 (2025). (DOI: 10.1039/d5ra00735f) (abstract)
Li-ion conductivity in LiCl: A computational study on the role of defects, Y Kim, MATERIALS LETTERS, 389, 138336 (2025). (DOI: 10.1016/j.matlet.2025.138336) (abstract)
Molecular simulation of hydrogen adsorption in subsurface systems with implications for underground storage, H Lee and TC Germann and MR Gross and M Mehana, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 114, 71-80 (2025). (DOI: 10.1016/j.ijhydene.2025.02.451) (abstract)
Microstructural effects on shock-induced deformation behavior in CoCrNi medium-entropy alloy: A molecular dynamics study, XF Yang and TW Lu and X Li and CY He and XC Zhang and H Chen and ST Tu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 229, 309-320 (2025). (DOI: 10.1016/j.jmst.2024.12.029) (abstract)
Rouse mode analysis of chain relaxation in reversibly crosslinked polymer melts, R Karmakar and S Sastry and SK Kumar and TK Patra, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 6777-6785 (2025). (DOI: 10.1039/d5cp00632e) (abstract)
Enhanced Tribological Performance of Melamine Long-Chain Alcohol Esters in High-Temperature Boundary Lubrication, JC Zhang and WJ Hu and JS Li, LUBRICANTS, 13, 114 (2025). (DOI: 10.3390/lubricants13030114) (abstract)
Machine-learning potential for phonon transport in AlN with defects in multiple charge states, Y Dou and K Shimizu and J Carrete and H Fujioka and S Watanabe, PHYSICAL REVIEW MATERIALS, 9, 034601 (2025). (DOI: 10.1103/PhysRevMaterials.9.034601) (abstract)
Research on dynamic flatness feedback control strategy based on IGWO control efficiency identification for cold tandem rolling mill, XM Zhou and LQ Li and SK Wang and QX Xiong, INTERNATIONAL JOURNAL OF MACHINE LEARNING AND CYBERNETICS, 16, 5397-5417 (2025). (DOI: 10.1007/s13042-025-02577-1) (abstract)
Influence of Charge Interaction Strength and Counterion Size on the Structure and Dynamics of Simulated Telechelic Ionomer Melts, Y Cao and QL Yuan and Q Chen and WS Xu, MACROMOLECULES, 58, 2829-2849 (2025). (DOI: 10.1021/acs.macromol.4c03136) (abstract)
Local Diffusion Coefficients in Spherically Symmetric Systems Using the Smoluchowski Equation and Molecular Dynamics, CJ Palathinkal and JR Lukes, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 3073-3082 (2025). (DOI: 10.1021/acs.jpcb.4c07900) (abstract)
Integrated Computational and Experimental Insights Into MEK1/2 Inhibitors: Structural Validation, Docking, ADMET, Molecular Dynamics, and Anticancer Evaluation, R Pal and GSP Matada and G Teli, CHEMISTRY & BIODIVERSITY, 22 (2025). (DOI: 10.1002/cbdv.202402907) (abstract)
Strain Engineering towards Enriched Surface Patterns in Graphene Twistronics, ZC Huang and KM Liew, ACS APPLIED MATERIALS & INTERFACES, 17, 17622-17635 (2025). (DOI: 10.1021/acsami.5c00840) (abstract)
Stabilizing lithium metal anode by regulating lithium ion solvation structure in ether electrolytes with steric effect, B Jiang and YY Gu and L Wu and X Xi and YM Wu and YZ Su and RL Liu and DQ Wu, ELECTROCHIMICA ACTA, 522, 145909 (2025). (DOI: 10.1016/j.electacta.2025.145909) (abstract)
Chemical adsorption-induced distinct friction behaviors of supported atomically thin nanofilm, CC Xu and ZJ Ye and SM Hua and P Egberts, CARBON, 238, 120164 (2025). (DOI: 10.1016/j.carbon.2025.120164) (abstract)
Microscopic Modeling of Interfaces in Cu-Mo Nanocomposites: The Case Study of Nanometric Metallic Multilayers, A Akarou and F Baras and O Politano, METALS, 15, 282 (2025). (DOI: 10.3390/met15030282) (abstract)
Investigating the kinetics of single-chain expansion upon release in theta conditions, PY Hsiao, SCIENTIFIC REPORTS, 15, 7773 (2025). (DOI: 10.1038/s41598-025-90891-7) (abstract)
Role of interatomic potentials in molecular dynamics simulations of silicon nanomachining, YF Li and LC Zhang, ADVANCES IN MANUFACTURING, 13, 265-283 (2025). (DOI: 10.1007/s40436-024-00544-7) (abstract)
Machine-Learning-Assisted Investigation on Benign Ion Migration in Metal Halide Perovskites, NJ Hao and R Dai and CJ Tong, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 2614-2620 (2025). (DOI: 10.1021/acs.jpclett.5c00376) (abstract)
Computational Insight into Selective Hydrogenolysis over Monomeric MoO x -Modified Rh Catalysts in the Aqueous Phase, K Takei and T Ikeda and K Muraoka and Y Nakagawa and K Tomishige and A Nakayama, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 5361-5368 (2025). (DOI: 10.1021/acs.jpcc.4c08142) (abstract)
Enhanced Ion Transport and Molecular Packing Stability in Asymmetric 2D Nanostructured π-Conjugated Thieno3,2-bThiophene-Based Liquid Crystal, CQY Wang and YY Sun and ZY Wang and W Chen and DY Liu and J Strzalka and SN Patel and PF Nealey and CK Ober and FA Escobedo, ADVANCED FUNCTIONAL MATERIALS, 35, 2423541 (2025). (DOI: 10.1002/adfm.202423541) (abstract)
Memorization of Strain-Induced Moire Patterns in Vertical van der Waals Materials, A Dey and N Hasan and SM Wu and H Askari, ACS APPLIED MATERIALS & INTERFACES, 17, 16223-16233 (2025). (DOI: 10.1021/acsami.4c22462) (abstract)
Atomistic theory of twist-angle dependent intralayer and interlayer exciton properties in twisted bilayer materials, I Maity and AA Mostofi and J Lischner, NPJ 2D MATERIALS AND APPLICATIONS, 9, 20 (2025). (DOI: 10.1038/s41699-025-00538-4) (abstract)
Effect of indenter type on GaN single crystals in nanoindentation from the atomic perspective, SY Mao and TH Gao and B Wang and Q Chen, MATERIALS TODAY COMMUNICATIONS, 44, 112115 (2025). (DOI: 10.1016/j.mtcomm.2025.112115) (abstract)
Nanomechanical investigation of deformation behavior of π-π stacked helical polymers, Y Jeon and B Goh and J Choi, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 290, 110100 (2025). (DOI: 10.1016/j.ijmecsci.2025.110100) (abstract)
Morphologies and interlayer delamination of multilayer graphene on rough Au substrate, SH Dong and L Yao and JK Fang, COMPUTATIONAL MATERIALS SCIENCE, 252, 113810 (2025). (DOI: 10.1016/j.commatsci.2025.113810) (abstract)
Effect of temperature on the mechanical properties and anisotropy of C-plane sapphire: Insights from indentation tests and MD simulations, DH Liu and YZ Qi and JY Chen and KJ Li, VACUUM, 237, 114187 (2025). (DOI: 10.1016/j.vacuum.2025.114187) (abstract)
Solvation structures and ion dynamics of CaCl2 aqueous electrolytes using metadynamics and machine learning molecular dynamics simulations, Z Yu and L Cheng, CHEMICAL PHYSICS LETTERS, 867, 141985 (2025). (DOI: 10.1016/j.cplett.2025.141985) (abstract)
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Wear-estimation law based on debris-level origins using a diamondlike- carbon head, F Zhang and Y Wang and YQ Hu and MQ Zhang and BT Li, PHYSICAL REVIEW APPLIED, 23, 034005 (2025). (DOI: 10.1103/PhysRevApplied.23.034005) (abstract)
Elastic limit and relaxation of GaAs/In(Al,Ga)As core/shell nanowires for near-infrared applications, P Chatzopoulou and D Hilliard and IG Vasileiadis and N Florini and V Devulapalli and CH Liebscher and L Lymperakis and P Komninou and T Kehagias and E Dimakis and GP Dimitrakopulos, NANOTECHNOLOGY, 36, 095703 (2025). (DOI: 10.1088/1361-6528/ad9d4a) (abstract)
A high-dimensional neural network potential for Co3O4, A Omranpour and J Behler, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 095701 (2025). (DOI: 10.1088/1361-648X/ad9f09) (abstract)
Effect of Cooling Rate and Molecular Weight on the Nonisothermal Crystallization of Polyethylene, TF Hao and X Li and DJ Wales and YQ Ming and YJ Nie and ZP Zhou and DY Yan, JOURNAL OF APPLIED POLYMER SCIENCE, 142 (2025). (DOI: 10.1002/app.56936) (abstract)
IBBA: an improved binary bat algorithm for solving low and high- dimensional feature selection problems, T Wang and MZ Xie, INTERNATIONAL JOURNAL OF MACHINE LEARNING AND CYBERNETICS, 16, 5605-5635 (2025). (DOI: 10.1007/s13042-025-02588-y) (abstract)
LaMD: Latent Motion Diffusion for Image-Conditional Video Generation, YS Hu and ZZ Chen and C Luo, INTERNATIONAL JOURNAL OF COMPUTER VISION, 133, 4384-4400 (2025). (DOI: 10.1007/s11263-025-02386-7) (abstract)
Fire hawk optimizer adjusted PD-PI cascade controller for automatic generation control of IPS, M Awal and MR Atim and JN Wanzala and J Obungoloch and M Barakat, ELECTRICAL ENGINEERING, 107, 9949-9970 (2025). (DOI: 10.1007/s00202-025-03009-7) (abstract)
Model construction and property study of poly(ether-ether-ketone) by molecular dynamics simulation with meta-modeling methods, CX Hu and LM Chen and ZQ Li and Y Yu, E-POLYMERS, 25, 20240110 (2025). (DOI: 10.1515/epoly-2024-0110) (abstract)
Connected Chromatin Amplifies Acetylation-Modulated Nucleosome Interactions, RN Li and XC Lin, BIOCHEMISTRY, 64, 1222-1232 (2025). (DOI: 10.1021/acs.biochem.4c00647) (abstract)
Unveiling unexpected mechanical softening/stiffening in carbon nanotube composites under cyclic deformation: experiments and predictive modeling, DK Lee and O Hur and E Kim and BH Kang and SH Kang and K Min and SH Park, ADVANCED COMPOSITES AND HYBRID MATERIALS, 8, 194 (2025). (DOI: 10.1007/s42114-025-01291-4) (abstract)
Comparison of Quantitative Methods for Set-Based Design When Information Is Uncertain, S Dullen and D Verma and M Blackburn and C Whitcomb, SYSTEMS ENGINEERING, 28, 605-627 (2025). (DOI: 10.1002/sys.21811) (abstract)
Virtual melting and cyclic transformations between amorphous Si, Si I, and Si IV in a shear band at room temperature, H Chen and VI Levitas, NPJ COMPUTATIONAL MATERIALS, 11, 59 (2025). (DOI: 10.1038/s41524-025-01537-1) (abstract)
Adsorption-Induced Deformation in Microporous Kerogen by Hydrogen and Methane: Implications for Underground Hydrogen Storage, S Babaei and B Coasne and M Ostadhassan, LANGMUIR, 41, 6364-6375 (2025). (DOI: 10.1021/acs.langmuir.5c00197) (abstract)
Dynamic Behavior of Lubricant Molecules Under Oscillating Motion: Insight from Molecular Dynamics Simulations, DJ Liu and ZL Liu and HF Shi and WJ Yuan and JY Wang and LX Huo and JJ Wei and F Chen, LANGMUIR, 41, 6311-6322 (2025). (DOI: 10.1021/acs.langmuir.5c00122) (abstract)
Unique Porous Oxide Shell on Liquid Gallium Nanoparticles, ZC Li and RP Zhao and WL Liu and GX Lu and MS Fu and QH Lv and WK Wu and H Li, ACS APPLIED MATERIALS & INTERFACES, 17, 17558-17568 (2025). (DOI: 10.1021/acsami.4c22371) (abstract)
Torsion-Triggered Actuation for Nanoscale Migration on Graphene, JT Leng and TC Chang, ACS APPLIED MATERIALS & INTERFACES, 17, 16168-16172 (2025). (DOI: 10.1021/acsami.4c21739) (abstract)
Atomistic Simulations of Carbon Implantation into hBN for Creating Color Centers, F Ren and ZW Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 5054-5064 (2025). (DOI: 10.1021/acs.jpcc.4c07558) (abstract)
Rotation of Graphene Flake Clamped between Two Strained h-BN Layers: Implications for Nanoscale Lubrication, Y Wei and X Yang and YM Li and B Zhang, ACS APPLIED NANO MATERIALS, 8, 5102-5111 (2025). (DOI: 10.1021/acsanm.4c07173) (abstract)
Revealing nanoscale slip within Taylor-Aris dispersion, M Bapat and GJ Wang, NANOSCALE, 17 (2025). (DOI: 10.1039/d4nr03468f) (abstract)
A molecular dynamic investigation of cyclic strengthening mechanism of Ni-based single crystal superalloy, B Xie and J Wang and YS Fan and RZ Li, MECHANICS OF MATERIALS, 205, 105312 (2025). (DOI: 10.1016/j.mechmat.2025.105312) (abstract)
Investigation on the aggregation behavior and mechanical properties of silica-filled natural rubber composites: A coarse-grained molecular dynamics study, HY Guo and FL Zeng and JZ Cui and Q Li, COMPUTATIONAL MATERIALS SCIENCE, 252, 113815 (2025). (DOI: 10.1016/j.commatsci.2025.113815) (abstract)
Theoretical studies on the strong phonon coherence in the type-5 penta- PbN8 sheet, A Hussain and CX Zhang and PH Du and Q Sun and Q Wang, JOURNAL OF MATERIALS CHEMISTRY C, 13, 7836-7842 (2025). (DOI: 10.1039/d4tc03980g) (abstract)
Formation of Micrometer-Sized Textured Hexagonal Silicon Crystals via Nanoindentation, M Bikerouin and A Marzegalli and D Spirito and GJK Schaffar and C Bongiorno and F Rovaris and M Zaghloul and AA Corley- Wiciak and L Miglio and V Maier-Kiener and G Capellini and AM Mio and E Scalise, SMALL STRUCTURES, 6 (2025). (DOI: 10.1002/sstr.202400552) (abstract)
Heat Conduction Modulation in Incommensurate Twisted Stacking of Transition-Metal Dichalcogenide, B Xu and M An and S Masubuchi and YZ Li and RL Guo and T Machida and J Shiomi, ADVANCED FUNCTIONAL MATERIALS, 35, 2422761 (2025). (DOI: 10.1002/adfm.202422761) (abstract)
Understanding phase transitions of α-quartz under dynamic compression conditions by machine-learning driven atomistic simulations, LC Erhard and C Otzen and J Rohrer and C Prescher and K Albe, NPJ COMPUTATIONAL MATERIALS, 11, 58 (2025). (DOI: 10.1038/s41524-025-01542-4) (abstract)
MGNN: Moment Graph Neural Network for Universal Molecular Potentials, J Chang and SZ Zhu, NPJ COMPUTATIONAL MATERIALS, 11, 55 (2025). (DOI: 10.1038/s41524-025-01541-5) (abstract)
Pembrolizumab in gestational trophoblastic neoplasia: Systematic review and meta-analysis with sub-group analysis of potential prognostic factors, M Barcellos and A Braga and MM Rech and SA de Oliveira and JM Madi and SY Sun and J de Rezende and KM Elias and NS Horowitz and RS Berkowitz, CLINICS, 80, 100583 (2025). (DOI: 10.1016/j.clinsp.2025.100583) (abstract)
Dynamic damage response of sing-crystal NiTi alloys induced by shear localization, YC Zhang and WL Yang and X Yang and J Wang and C Lv and H Zhang and XY Pei and F Wang, ACTA MECHANICA SINICA, 41, 124177 (2025). (DOI: 10.1007/s10409-024-24177-x) (abstract)
Graphical models of dominant topologies of polymer-substrate adhesive- interfacial strength and toughness, XTY Wang and LJ Liao and XQ Wu and CG Huang, ACTA MECHANICA SINICA, 41, 424181 (2025). (DOI: 10.1007/s10409-024-24181-x) (abstract)
Atomistic insights into the mechanical behaviors of nanocrystalline FeNiCrCoCu high entropy alloy under tension and compression, YH Zhang and HJ Zhou and SH Ding and YQ Hu, PHYSICA SCRIPTA, 100, 035407 (2025). (DOI: 10.1088/1402-4896/adb24d) (abstract)
Mechanical behaviour of cis-1,4-polyisoprene under uniaxial tension with silica and POSS filling: a coarse-grained molecular dynamics simulation, DH Wei and FL Zeng and JZ Cui and YS Wang, PHYSICA SCRIPTA, 100, 035930 (2025). (DOI: 10.1088/1402-4896/adb249) (abstract)
Enhancing Thermal Transport in Polymeric Composites Via Engineered Noncovalent Filler-Polymer Interactions, YJ Zhou and D Hertog-Raz and S Raza and J Transtamar and B Abarca and YY Wang and J Liu and YF Xu, ASME JOURNAL OF HEAT AND MASS TRANSFER, 147, 031402 (2025). (DOI: 10.1115/1.4067734) (abstract)
Liquid-liquid crystalline phase separation of filamentous colloids and semiflexible polymers: experiments, theory and simulations, H Almohammadi and SA Khadem and P Azzari and Y Yuan and A Guerra and AD Rey and R Mezzenga, REPORTS ON PROGRESS IN PHYSICS, 88, 036601 (2025). (DOI: 10.1088/1361-6633/adb441) (abstract)
Study on the surface binding energy of W-Mo alloy (110) surface, XQ Liu and XL Li and X Zhang and YH Xu and J Hu and GJ Lei and SQ Liu and H Li and ZL Cui and YQ Zhu and HQ Zheng and YB Ma and SF Geng and XC Chen and HF Liu and XQ Wang and H Liu and J Cheng and CJ Tang, PHYSICA SCRIPTA, 100, 035410 (2025). (DOI: 10.1088/1402-4896/adb527) (abstract)
Exploring high-performance viscosity index improver polymers via high- throughput molecular dynamics and explainable AI, R Zhou and LY Bao and WF Bu and F Zhou, NPJ COMPUTATIONAL MATERIALS, 11, 52 (2025). (DOI: 10.1038/s41524-025-01539-z) (abstract)
Influence of Topological Segment Length on the Mechanical Properties of Semicrystalline Polyethylene: A Bias-Controlled Monte Carlo Approach, JL Ye and MH Liu and J Hu and J Oswald, MACROMOLECULES, 58, 2521-2533 (2025). (DOI: 10.1021/acs.macromol.4c02643) (abstract)
Harnessing Pore Size in COF Membranes: A Concentration Gradient-Driven Molecular Dynamics Study on Enhanced H2/CH4 Separation, PJ Ghaleh and ZP Haslak and M Batyrow and I Erucar, ACS APPLIED MATERIALS & INTERFACES, 17, 15372-15384 (2025). (DOI: 10.1021/acsami.4c20420) (abstract)
Manipulating the interfacial structures in titanium alloys containing interstitial solutes delivers ultra-high strength and ductility, H Zhang and XZ Li and JY Zhang and SZ Li and SH Gao and G Liu and J Sun, INTERNATIONAL JOURNAL OF PLASTICITY, 187, 104288 (2025). (DOI: 10.1016/j.ijplas.2025.104288) (abstract)
Temperature-driven capillary motion of liquid droplets in rough and chemically heterogeneous nanopores, P Baddi and G Kundia and K Rane, PHYSICS OF FLUIDS, 37, 032003 (2025). (DOI: 10.1063/5.0253489) (abstract)
Orientational control of twisted bilayer graphene via strain engineering, K Zhou and RM Liu and RJ Wang and LY Wang and J Xia and LF Wang and C Tang, THIN-WALLED STRUCTURES, 211, 113121 (2025). (DOI: 10.1016/j.tws.2025.113121) (abstract)
The impact of composite graphene/Ni coating on nanoindentation of Ni: Deformation mechanism, KA Krylova and LR Safina and YV Rusalev and JA Baimova, SURFACES AND INTERFACES, 61, 106093 (2025). (DOI: 10.1016/j.surfin.2025.106093) (abstract)
Atomistic simulation into Cu-Al explosive welding joint formation mechanisms and deformation characteristics, VT Nguyen and VTT Nhu and XT Vo and HV Huong, PHYSICA B-CONDENSED MATTER, 705, 417084 (2025). (DOI: 10.1016/j.physb.2025.417084) (abstract)
High temperature He bubble evolution and thermal stability of the WTaCrV refractory concentrated solid solution alloy, D Kalita and A Esfandiarpour and I Józwik and YW Zhang and J Byggmästar and MJ Alava and L Kurpaska and WJ Weber and PD Rack and J Jagielski, MATERIALS & DESIGN, 252, 113751 (2025). (DOI: 10.1016/j.matdes.2025.113751) (abstract)
Study of Ag NPs decorated - ZnO nanoflowers for the SERS - Based detection of pesticides: An experimental approach, NHT Tran and TTT Van and HV Le and HKT Ta and DV Hoang, MATERIALS CHEMISTRY AND PHYSICS, 337, 130612 (2025). (DOI: 10.1016/j.matchemphys.2025.130612) (abstract)
Compression-induced phase transitions in supercooled liquid and glassy confined germanene, V Van Hoang and NH Giang and V Bubanja, JOURNAL OF NANOPARTICLE RESEARCH, 27, 73 (2025). (DOI: 10.1007/s11051-025-06269-3) (abstract)
Structural and transport properties of (Mg,Fe)SiO3 at high temperature and high pressure, S Huang and ZY Xiang and S He and LH Yin and SH Zhang and C Chen and KH He and C Lu, CHINESE PHYSICS B, 34, 036102 (2025). (DOI: 10.1088/1674-1056/ada759) (abstract)
Intrinsic grain boundary mobility tensor from three-dimensional interface random walk, XY Song and C Deng, ACTA MATERIALIA, 288, 120877 (2025). (DOI: 10.1016/j.actamat.2025.120877) (abstract)
Enhanced resistance to radiation and magnetic anisotropy change by periodic pattern of dislocation networks at a W/Fe interface, YB Dong and F Wang and W Setyawan and F Gao and XL Wang and N Gao, ACTA MATERIALIA, 288, 120880 (2025). (DOI: 10.1016/j.actamat.2025.120880) (abstract)
Theoretical Calculations on the Effect of Adsorbed Atom Coverage on the Sodium Exospheres of Airless Bodies, LS Morrissey and J Lewis and A Ricketts and D Berhanu and CX Bu and CF Dong and DS Ebel and GE Harlow and ZY Huang and F Leblanc and M Sarantos and S Verkercke, ASTROPHYSICAL JOURNAL, 981, 73 (2025). (DOI: 10.3847/1538-4357/adad63) (abstract)
Molecular Dynamics Simulation Study on the Influence of Twin Spacing and Temperature on the Deformation Behavior of Nanotwinned AgPd Alloy, WX Zhang and KK Zhao and S Shan and FY Chen, NANOMATERIALS, 15, 323 (2025). (DOI: 10.3390/nano15050323) (abstract)
Atomic origin of minor alloying element effect on glass forming ability of metallic glass, S Zhang and QA Li and Y Yang and PF Guan, CHINESE PHYSICS B, 34, 036105 (2025). (DOI: 10.1088/1674-1056/ada756) (abstract)
Atomistic Investigation of Plastic Deformation and Dislocation Motion in Uranium Mononitride, M Abdulhameed and B Beeler and A Claisse, APPLIED SCIENCES-BASEL, 15, 2666 (2025). (DOI: 10.3390/app15052666) (abstract)
A Porosity Closure Model Under Hot Isostatic Pressing of an IN718 Alloy Manufactured by Powder Bed Fusion, XM Wang and LQ Niu and KX Cheng and BZ Wang and Q Zhang, MATERIALS, 18, 1001 (2025). (DOI: 10.3390/ma18051001) (abstract)
Melting of AuPd Nanoparticles Revisited: Geometry and Size Effects, A Soria-Sánchez and MA Rayas and A Ruiz-Aldana and JA de la Rosa-abad and S Mejía-Rosales, MATERIALS, 18, 1054 (2025). (DOI: 10.3390/ma18051054) (abstract)
A significant enhancement in thermal conductivity of plastic crystals under compressive strain by deep potential molecular dynamics, YJ Qin and ZC Zong and JW Che and TH Li and HS Fang and N Yang, APPLIED PHYSICS LETTERS, 126, 104101 (2025). (DOI: 10.1063/5.0243420) (abstract)
A microscopic perspective on liquid-vapor interfaces: Defining transitioning molecules in argon phase equilibrium via molecular dynamics simulations, G Skarbalius and A Dziugys and E Misiulis and R Navakas, PHYSICS OF FLUIDS, 37, 032024 (2025). (DOI: 10.1063/5.0251868) (abstract)
Advances in modeling complex materials: The rise of neuroevolution potentials, PH Ying and C Qian and R Zhao and YZ Wang and K Xu and F Ding and SD Chen and ZY Fan, CHEMICAL PHYSICS REVIEWS, 6, 011310 (2025). (DOI: 10.1063/5.0259061) (abstract)
Nanoparticle-Assisted Phonon Transport Modulation in Si/Ge Heterostructures Using Neuroevolution Potential Machine Learning Models, JC Yue and RK Chen and DK Ma and SQ Hu, CHINESE PHYSICS LETTERS, 42, 036301 (2025). (DOI: 10.1088/0256-307X/42/3/036301) (abstract)
Transport characteristics of shale gas under the interaction of roughness and water saturation in amorphous kerogen nanopores, WH Peng and HY Wang and XY Liu and W Zhang, PHYSICS OF FLUIDS, 37, 032028 (2025). (DOI: 10.1063/5.0256575) (abstract)
Applications of machine learning in surfaces and interfaces, SF Xu and JY Wu and Y Guo and Q Zhang and XX Zhong and JJ Li and W Ren, CHEMICAL PHYSICS REVIEWS, 6, 011309 (2025). (DOI: 10.1063/5.0244175) (abstract)
Steady-state transition of buckled nano graphite sheets in vibration processes, XJ Liu and HY Hu and X Wang and RM Liu and J Yin and LF Wang, APPLIED PHYSICS LETTERS, 126, 113503 (2025). (DOI: 10.1063/5.0247821) (abstract)
Modeling of Relaxational Behaviors of Crosslinked Polymer Networks with Dynamic Covalent Bonds, S Jeong, POLYMER-KOREA, 49, 261-266 (2025). (DOI: 10.7317/pk.2025.49.2.261) (abstract)
Effect of Grain Size on Mechanical Properties and Deformation Mechanism of Nano-Polycrystalline Pure Ti Simulated by Molecular Dynamics, X Zhang and AIA Alduma and FQ Zhan and W Zhang and JQ Ren and XF Lu, METALS, 15, 271 (2025). (DOI: 10.3390/met15030271) (abstract)
Advances in theory and computational methods for next-generation thermoelectric materials, J Park and AM Ganose and Y Xia, APPLIED PHYSICS REVIEWS, 12, 011339 (2025). (DOI: 10.1063/5.0241645) (abstract)
Elastic properties of three-dimensional Yukawa or dust crystals from molecular dynamics simulations, S Kumar, PHYSICS OF PLASMAS, 32, 033702 (2025). (DOI: 10.1063/5.0249446) (abstract)
Elastic-plastic behavior of nickel-based single crystal superalloys with γ-γ′ phases based on molecular dynamics simulations, JZ Cao and YG Zhang and ZK Zhang and JP Fan and Q Dong and YY Fang, CHINESE PHYSICS B, 34, 046204 (2025). (DOI: 10.1088/1674-1056/adb40f) (abstract)
First-principles and Monte Carlo simulations of high-entropy MXenes, N Oyeniran and O Chowdhury and CZ Hu, APPLIED PHYSICS LETTERS, 126, 123105 (2025). (DOI: 10.1063/5.0258487) (abstract)
Machine learning models for Si nanoparticle growth in nonthermal plasma, M Raymond and P Elvati and JC Saldinger and J Lin and XT Shi and A Violi, PLASMA SOURCES SCIENCE & TECHNOLOGY, 34, 035014 (2025). (DOI: 10.1088/1361-6595/adbae1) (abstract)
Effect of Grain Size on Nano-scratching Behavior of Polycrystalline γ-TiAl Alloy via Molecular Dynamics Simulation, H Cao and HZ Xu and HP Li and HY Li and T Chen and RC Feng, RARE METAL MATERIALS AND ENGINEERING, 54, 569-580 (2025). (DOI: 10.12442/j.issn.1002-185X.20240420) (abstract)
Synthesis of Graphite to Graphene with Magnetic Water: Molecular Dynamic Simulation and Experimental, SA Saeedi and J Sargolzaei and MA Fanaei, IRANIAN JOURNAL OF CHEMISTRY & CHEMICAL ENGINEERING- INTERNATIONAL ENGLISH EDITION, 44, 791-805 (2025). (DOI: 10.30492/ijcce.2024.2043307.6842) (abstract)
Microstructural geometry revealed by NMR line shape analysis, M Niknam and LS Bouchard, JOURNAL OF CHEMICAL PHYSICS, 162, 084113 (2025). (DOI: 10.1063/5.0245237) (abstract)
On the Trustworthiness Landscape of State-of-the-art Generative Models: A Survey and Outlook, MY Fan and CY Wang and C Chen and Y Liu and J Huang, INTERNATIONAL JOURNAL OF COMPUTER VISION, 133, 4317-4348 (2025). (DOI: 10.1007/s11263-025-02375-w) (abstract)
Plastic deformation mechanisms of ZnS and ZnTe under nanoindentation: molecular dynamics simulations, CM Liu and C Xu and HP Liu, JOURNAL OF MOLECULAR MODELING, 31, 102 (2025). (DOI: 10.1007/s00894-025-06330-x) (abstract)
Impact of density fluctuations on solvent-induced interaction: A combined theoretical and simulation study, YE Deng and SQ Zhou, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 39 (2025). (DOI: 10.1142/S0217979225501590) (abstract)
Spatial description of dislocation nucleation in the shock response of single-crystal aluminum, A Archer and K Campbell and DE Spearot, JOURNAL OF APPLIED PHYSICS, 137, 085102 (2025). (DOI: 10.1063/5.0239019) (abstract)
Density fluctuations, solvation thermodynamics, and coexistence curves in grand canonical molecular dynamics simulations, M Sevilla and LA Baptista and K Kremer and R Cortes-Huerto, JOURNAL OF CHEMICAL PHYSICS, 162, 080901 (2025). (DOI: 10.1063/5.0243895) (abstract)
Lattice dynamics modeling of thermal transport in solids using machine- learned atomic cluster expansion potentials: A tutorial, LB Guo and YB Liu and L Yang and BY Cao, JOURNAL OF APPLIED PHYSICS, 137, 081101 (2025). (DOI: 10.1063/5.0251119) (abstract)
Self-diffusion and interface diffusion in crystalline and amorphous Ni/Ti multilayer: A molecular dynamics study, A Biswas and D Bhattacharyya, JOURNAL OF APPLIED PHYSICS, 137, 085301 (2025). (DOI: 10.1063/5.0245801) (abstract)
Non-Arrhenius migration and structural evolution of a faceted grain boundary in Ni-Cu alloy under shock-loading: Molecular dynamics simulations, NK Rawat and SK Singh and A Chaurasia and N Jain and AK Mishra and A Verma, PHYSICA B-CONDENSED MATTER, 704, 417072 (2025). (DOI: 10.1016/j.physb.2025.417072) (abstract)
Effect of pre-twinning on deformation mechanism of 0001-textured nanocrystalline Mg by molecular dynamics simulation, H Zhao and Y Peng and XH Chen and FS Pan and BD Shi, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 35, 5872-5883 (2025). (DOI: 10.1016/j.jmrt.2025.02.188) (abstract)
Temperature dependence of two-dimensional structural evolution of monocrystalline 6H-SiC with vacancy and processing defects, P Zhou and CF Cheung, CERAMICS INTERNATIONAL, 51, 9176-9188 (2025). (DOI: 10.1016/j.ceramint.2024.12.351) (abstract)
Defects induce phase transition from dynamic to static rippling in graphene, FL Thiemann and C Scalliet and A Michaelides and P Avouris, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2416932122 (2025). (DOI: 10.1073/pnas.2416932122) (abstract)
Prediction of hydration energies of adsorbates at Pt(111) and liquid water interfaces using machine learning, JX Shi and XH Zhang and VR Punyapu and RB Getman, JOURNAL OF CHEMICAL PHYSICS, 162, 084106 (2025). (DOI: 10.1063/5.0248572) (abstract)
Metastable states assisted homogeneous nucleation in supercooled liquid aluminum alloys: Insights from a phenomenologically coupled atomistic, phase-field, and machine learning investigation, MM Hasan and D Choudhuri, JOURNAL OF CHEMICAL PHYSICS, 162, 084501 (2025). (DOI: 10.1063/5.0249473) (abstract)
High-Precision Constitutive Modeling of CMC Interphase Under Thermo- Chemo-Mechanical Conditions Based on Molecular Simulation and Machine Learning, YX Chen and SH Chen and SY Li and C You and T Wu and F Wang and N Xu and XG Gao and YD Song, APPLIED COMPOSITE MATERIALS, 32, 971-993 (2025). (DOI: 10.1007/s10443-025-10317-5) (abstract)
Breaking Down Polychlorinated Biphenyls and Aryl Chlorides: A Computational Study of Thermal-, Pressure-, and Shear-Induced Decomposition, L Pisarova and OA Loboda and I Minami and SJ Eder, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 2568-2583 (2025). (DOI: 10.1021/acs.jpca.4c08086) (abstract)
Antielectrophoretic Response-Driven Bending-Tilting Deformation of Cationic Polyelectrolyte Brushes Drives Nonlinear Electroosmotic Transport in Brush-Grafted Nanochannels, R Ishraaq and S Das, ACS APPLIED POLYMER MATERIALS, 7, 2797-2808 (2025). (DOI: 10.1021/acsapm.4c03266) (abstract)
Reactive Molecular Dynamics Simulation of Interfacial Evolution Behavior of Amorphous Silica under an Atomic Oxygen Impact, Q Zhou and H Ren and HF Ye and HY Han and YG Zheng, ACS APPLIED MATERIALS & INTERFACES, 17, 16085-16101 (2025). (DOI: 10.1021/acsami.4c16503) (abstract)
Unsupervised identification of crystal defects from atomistic potential descriptors, L Kyvala and PM de Hijes and C Dellago, NPJ COMPUTATIONAL MATERIALS, 11, 50 (2025). (DOI: 10.1038/s41524-025-01544-2) (abstract)
Molecular dynamics study of grain boundaries as defect sinks under irradiation in LiAlO2 and LiAl5O8, A Roy and WL Jiang and G Nandipati and AM Casella and DJ Senor and A Soulami and R Devanathan, NPJ MATERIALS DEGRADATION, 9, 20 (2025). (DOI: 10.1038/s41529-025-00565-y) (abstract)
Machine-Learned Force Field for Molecular Dynamics Simulations of Nonequilibrium Ammonia Synthesis on Iron Catalysts, AD Lele and ZY Shi and S Khetan and EA Carter and JMP Martirez and YG Ju, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 4937-4949 (2025). (DOI: 10.1021/acs.jpcc.4c07596) (abstract)
Microstructural evolution mechanisms of nanolaminated pearlitic steels upon large-strain deformation, SS Yin and YG Zhang and Y Zhang and LC Zhou and J Zhou, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 289, 110076 (2025). (DOI: 10.1016/j.ijmecsci.2025.110076) (abstract)
Solvent Effects on the Crystal Morphology of Pentaerythritol Tetranitrate (PETN), JV Davis and H Singh and JD Moore and CFA Negre and R Perriot, CRYSTAL GROWTH & DESIGN, 25, 1940-1948 (2025). (DOI: 10.1021/acs.cgd.5c00146) (abstract)
Nanopore Creation in Graphene at the Nanoscale for Water Desalination, SAA Abdelkader and I Benabdallah and M Amlieh and A El Fatimy, ACS OMEGA, 10, 9113-9119 (2025). (DOI: 10.1021/acsomega.4c08852) (abstract)
Manufacturing of Continuous Microporous Polymeric Fibers for Separation Applications, NA Nguyen and CC Bowland and JK Keum and AX Staub and LT Kearney and YW Gao and MD Toomey and JL Long and MK Kidder and AK Naskar, ACS APPLIED POLYMER MATERIALS, 7, 2788-2796 (2025). (DOI: 10.1021/acsapm.4c03231) (abstract)
Role of the distance between crack tip and grain boundary in mechanics of crack propagation in bicrystal silicon, SK Dutta and G Singh, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 313, 113280 (2025). (DOI: 10.1016/j.ijsolstr.2025.113280) (abstract)
Evaporation characteristics of R32/R134a binary refrigerant mixture films at low pressures: A molecular dynamics study, HY Fu and SC Wang and LP Zhou and XZ Du, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 163, 108784 (2025). (DOI: 10.1016/j.icheatmasstransfer.2025.108784) (abstract)
General electronic structure calculation method for twisted systems, JX Yu and SF Qian and CC Liu, PHYSICAL REVIEW B, 111, 075434 (2025). (DOI: 10.1103/PhysRevB.111.075434) (abstract)
Rapid self-strengthening in double-network hydrogels triggered by bond scission, ZJ Wang and W Li and XY Li and T Nakajima and M Rubinstein and JP Gong, NATURE MATERIALS, 24 (2025). (DOI: 10.1038/s41563-025-02137-6) (abstract)
Extensive mutual influences of SMC complexes shape 3D genome folding, H Zhao and LR Shu and SY Qin and F Lyu and FH Liu and E Lin and SJ Xia and BY Wang and MZ Wang and FN Shan and YZ Lin and L Zhang and YF Gu and GA Blobel and K Huang and HY Zhang, NATURE, 640 (2025). (DOI: 10.1038/s41586-025-08638-3) (abstract)
Effect of Apolar Chain Grafting Density on Mobile-Phase Transport Properties Revealed by Molecular Simulations, SH Ge and SL Liu, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 2801-2810 (2025). (DOI: 10.1021/acs.jpcb.5c00632) (abstract)
Short-Ranged United-Atom Model for Efficient Simulations of Glycerol and Its Aqueous Mixtures, P Khatua and A Zaragoza and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 2584-2597 (2025). (DOI: 10.1021/acs.jpcb.4c08680) (abstract)
StahlDigital: Ontology-Based Workflows for the Steel Industry, F Roters and A Aslam and Y Bai and M Büschelberger and K Bulert and A Butz and T Hickel and T Jogi and S Klitschke and M Martin and LP Meyer and L Morand and Y Nahshon and N Radtke and U Saikia and A Trondl and A Wessel and P Zierep and D Helm, ADVANCED ENGINEERING MATERIALS, 27 (2025). (DOI: 10.1002/adem.202402148) (abstract)
Molecular Insights into Interfacial Stress Amplification and Network Reinforcement in Extrudable Multiphase Vitrimers, JL Chen and SJ Yu and SW Wu and ZH Tang and BC Guo and LQ Zhang, LANGMUIR, 41, 6353-6363 (2025). (DOI: 10.1021/acs.langmuir.5c00177) (abstract)
A molecular dynamic study on liquid droplet evaporation under low atmospheric pressure conditions, ZJ Tian and YF Liu, VACUUM, 236, 114156 (2025). (DOI: 10.1016/j.vacuum.2025.114156) (abstract)
Molecular Insights into the EOR Mechanism of Water, CO2, and CO2-WAG Flooding in Heterogeneous Nanochannels: A Molecular Dynamic Simulation, LX Zhou and YQ Liu and CE Zhao and WM Wang and YG Yan, LANGMUIR, 41, 6050-6064 (2025). (DOI: 10.1021/acs.langmuir.4c04974) (abstract)
Influences of ultrasonic vibration on the microstructure evolution of pure aluminum during uniaxial compression, JR Shi and M Zhang and QM Li and HJ Cai and JC Zhang and JC Liu and L Deng and JS Jin and P Gong and XF Tang and BH Deng and XY Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 1020, 179430 (2025). (DOI: 10.1016/j.jallcom.2025.179430) (abstract)
Modeling the mechanical behavior of platinum-graphene nanocomposites prepared via powder metallurgy at various initial temperatures and pressures, Y Ru and A Basem and RA Hussein and NSS Singh and M Al- Bahrani and S Salahshour and A Mokhtarian and M Hekmatifar and MX Wang, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 163, 108727 (2025). (DOI: 10.1016/j.icheatmasstransfer.2025.108727) (abstract)
Twinning-induced energy-lowering structural transformation of Σ5 001 (210) grain boundary: A pathway to grain-boundary relaxation, HT Xue and ZJ Zhang and ZL Hu and JQ Ren and FL Tang and Y Zhang and XF Lu and JC Li, ACTA MATERIALIA, 288, 120829 (2025). (DOI: 10.1016/j.actamat.2025.120829) (abstract)
Ice nucleation behavior and pathways in water films under confinement conditions, SC Wang and LP Zhou and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 242, 126871 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.126871) (abstract)
Recent advances in understanding iron/steel corrosion: Mechanistic insights from molecular simulations, LJ Arachchige and CQ Li and F Wang, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 35, 101216 (2025). (DOI: 10.1016/j.cossms.2025.101216) (abstract)
The atomic formation mechanism of GP zones in Al-Cu alloys: Insights from cluster expansion coupled with Monte Carlo simulation, WQ Fan and TZ Gong and WY Hao and Y Chen and XQ Chen, COMPUTATIONAL MATERIALS SCIENCE, 252, 113798 (2025). (DOI: 10.1016/j.commatsci.2025.113798) (abstract)
Finite-temperature atomistic and continuum stress fields of coherent precipitates with a small lattice misfit, A Abu-Odeh and J Warren, COMPUTATIONAL MATERIALS SCIENCE, 252, 113785 (2025). (DOI: 10.1016/j.commatsci.2025.113785) (abstract)
Water's grip on CO2 intake in mesopores of dicalcium silicate, G Li and Y Tao and YN Gao and PL Shen and X Qian and BB Yin and RJM Pellenq and CS Poon, CEMENT AND CONCRETE RESEARCH, 192, 107842 (2025). (DOI: 10.1016/j.cemconres.2025.107842) (abstract)
The mechanism of compression-induced variant selection in 0001-textured titanium alloys: A combined experimental and molecular dynamics simulation study, K Ma and P Wang and SM Jiang and HY Sun and X Ma, JOURNAL OF ALLOYS AND COMPOUNDS, 1020, 179121 (2025). (DOI: 10.1016/j.jallcom.2025.179121) (abstract)
Role of temperature on screw dislocation dynamics in Ta, W, and Ta-W alloy, P Garg and MR Jones and NE Peterson and AJ Clarke and IJ Beyerlein, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 35, 5521-5536 (2025). (DOI: 10.1016/j.jmrt.2025.02.129) (abstract)
Graph theory based approach to identify phase transitions in condensed matter, A Wang and GC Sosso, PHYSICAL REVIEW B, 111, 054116 (2025). (DOI: 10.1103/PhysRevB.111.054116) (abstract)
A hybrid modelling approach coupling physics-based simulation and deep learning for battery electrode manufacturing simulations, U Vijay and DE Galvez-Aranda and FM Zanotto and T Le-Dinh and M Alabdali and M Asch and AA Franco, ENERGY STORAGE MATERIALS, 75, 103883 (2025). (DOI: 10.1016/j.ensm.2024.103883) (abstract)
An accelerated molecular dynamics study for investigating protein pathways using the bond-boost hyperdynamics method, SW Park and MK Choi and BH Lee and S Seo and WK Kim and MK Kim, PROTEIN SCIENCE, 34, e70073 (2025). (DOI: 10.1002/pro.70073) (abstract)
How Do Glycine-Induced Bent Structures Influence Hierarchical Nanostructuring and Suprastructural Handedness in Short Peptide Assembly?, XF Ju and K Qi and Y Wang and LM Zhang and YY Wang and MH Wang and JQ Wang and J Zhang and JR Lu and H Xu and YR Zhao, ADVANCED SCIENCE, 12 (2025). (DOI: 10.1002/advs.202413602) (abstract)
Strain-induced lateral heterostructures: Hole localization and the emergence of flat bands in rippled MoS2 monolayers, M Alawein and JW Ager and A Javey and DC Chrzan, PHYSICAL REVIEW MATERIALS, 9, L021002 (2025). (DOI: 10.1103/PhysRevMaterials.9.L021002) (abstract)
Electrically-driven reversible phonon transport manipulation in two- dimensional heterostructures, YF Sheng and HX Zhu and SQ Xie and Q Lv and HQ Xie and HD Wang and RT Lv and H Bao, NATURE COMMUNICATIONS, 16, 1970 (2025). (DOI: 10.1038/s41467-025-57224-8) (abstract)
Mechanisms and effects of gas intercalation into ionic liquids confined within charged nanoscale volumes, F Aydin and A Abelson and SE Weitzner and F Fornasiero and TA Pham and ER Meshot and SF Buchsbaum, NANOSCALE, 17 (2025). (DOI: 10.1039/d4nr05409a) (abstract)
Phonon thermal conduction near perfect and extended edge dislocations in strontium titanate, W Sekimoto and T Hara and S Fujii and M Yoshiya, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 108, e20438 (2025). (DOI: 10.1111/jace.20438) (abstract)
Scale Invariance of Hot Spot Formation in TATB High Explosives, MP Kroonblawd and BK Zimmerman and BA Steele and JG Christenson and A Maiti and RA Austin and LE Fried, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 4814-4823 (2025). (DOI: 10.1021/acs.jpcc.5c00312) (abstract)
Shape Optimization of Nanopores by Dissolutive Flow, SH Tian and H Qin and QZ Yuan, ACS APPLIED MATERIALS & INTERFACES, 17, 14726-14735 (2025). (DOI: 10.1021/acsami.4c22605) (abstract)
Achieving superior wear resistance on titanium alloy via large-span heterostructured coatings, YH Wang and DC Zhao and M Chen and YJ Guo and C Man and ZY Cui and L Wang and HZ Cui, MATERIALS RESEARCH LETTERS, 13, 429-437 (2025). (DOI: 10.1080/21663831.2025.2466780) (abstract)
Accelerating Global Optimization of Cerium Oxide Nanocluster Structures with High-Dimensional Neural Network Potential, JY Shi and QH Ren and Y Gao, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 2190-2199 (2025). (DOI: 10.1021/acs.jpca.4c07840) (abstract)
A high-throughput molecular dynamics study with a machine-learning method on predicting diffusion coefficient of hydrogen in α-iron grain boundaries, C Sun and Y Yuan and M Xu and X Li and MF Li and CE Zhou, MATERIALS TODAY COMMUNICATIONS, 44, 111997 (2025). (DOI: 10.1016/j.mtcomm.2025.111997) (abstract)
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Role of nitrogen-containing species in the structural regulation and growth inhibition of polycyclic aromatic hydrocarbons: A ReaxFF molecular dynamics study, QY Liu and HY Liu and TY Wang, JOURNAL OF THE ENERGY INSTITUTE, 120, 102020 (2025). (DOI: 10.1016/j.joei.2025.102020) (abstract)
Functional groups optimization at molecular-scale to improve polyamine treatment agent performance on sodium bentonite surface hydration inhibition under high-temperature/high-pressure failure, J Kiiza and JF Xu, CHEMICAL PHYSICS, 594, 112649 (2025). (DOI: 10.1016/j.chemphys.2025.112649) (abstract)
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Modelling tortuous pathways of H2 and CO2 in organic microstructures for improved gas migration prediction, S Alafnan, GAS SCIENCE AND ENGINEERING, 137, 205582 (2025). (DOI: 10.1016/j.jgsce.2025.205582) (abstract)
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Machine learning molecular dynamics simulations unraveling No paddle- wheel effect in Li2B12H12 solid-state electrolyte at room temperature, ZM Xu and YX Lin and YH Xia and YQ Jiang and XM Feng and ZH Liu and LF Shen and MB Zheng and YY Xia, JOURNAL OF POWER SOURCES, 637, 236591 (2025). (DOI: 10.1016/j.jpowsour.2025.236591) (abstract)
Manipulating the Interfacial Mechanical Properties of Polymer-Grafted Graphene Reinforced Polymer Nanocomposites via Coarse-Grained Molecular Dynamics Simulation, JZ Cui and FL Zeng and DH Wei and YS Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 2607-2620 (2025). (DOI: 10.1021/acs.jpcb.4c07630) (abstract)
Interfacial thermal resistance between nano-confined water and functionalized silica: Molecular dynamics simulations, W Gonçalves and K Termentzidis, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 242, 126838 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.126838) (abstract)
Methods for Theoretical Treatment of Local Fields in Proteins and Enzymes, ME Eberhart and AN Alexandrova and P Ajmera and D Bím and SS Chaturvedi and S Vargas and TR Wilson, CHEMICAL REVIEWS, 125, 3772-3813 (2025). (DOI: 10.1021/acs.chemrev.4c00471) (abstract)
Catalytic Mechanism of Nanocrystalline and Amorphous Matrix in Fe-Based Microwires for Advanced Oxidation, YH Wang and B Li and YF Cui and Y Du and ZW Yu and LY Zhang and ZL Ning and X Sun and JH Li and XB Tang and H Liang and Q Wang and E Peng and JT Huo and G Wang and JF Sun and SD Jiang, ADVANCED FUNCTIONAL MATERIALS, 35, 2425912 (2025). (DOI: 10.1002/adfm.202425912) (abstract)
Chemical Vapor Deposition of Monolayer Graphene on Centimeter-Sized Cu(111) for Nanoelectronics Applications, J Tu and WT Zhou and A Kiani and LM Wolf and MD Yan, ACS APPLIED NANO MATERIALS, 8, 4926-4939 (2025). (DOI: 10.1021/acsanm.5c00588) (abstract)
Superior core-shell Fe-Al magnetic abrasive prepared by controlled pack cementation, B Cheng and Y Wang and Y Zhao and XJ Zhang and RR Chen and JJ Li and GD Liang and YH Zheng and Q Song and U Seniuts and M Belotsrkovsky and HM Zhai and WS Li, JOURNAL OF ALLOYS AND COMPOUNDS, 1020, 179250 (2025). (DOI: 10.1016/j.jallcom.2025.179250) (abstract)
Study on the thermal stability of a new siloxane working fluid modified by octamethyltrisiloxane and its application potential in organic Rankine cycle, W Yu and SK Wang and C Liu and QB Li and XX Xu, ENERGY, 320, 135017 (2025). (DOI: 10.1016/j.energy.2025.135017) (abstract)
Effect of substrate surface roughness and parameters on the behavior of Cu nanoparticles sintering: A study by molecular dynamics simulation, GY Liu and HB Li and J Cao and J Shen, APPLIED SURFACE SCIENCE, 692, 162744 (2025). (DOI: 10.1016/j.apsusc.2025.162744) (abstract)
Exploring structures of Pd clusters on hydrogenated ceria surface using High-Dimensional neural network potential, HB Cai and YJ Zhang and QL Tang and ZK Han and Y Gao, APPLIED SURFACE SCIENCE, 692, 162780 (2025). (DOI: 10.1016/j.apsusc.2025.162780) (abstract)
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Atomic mechanism of lithium dendrite penetration in solid electrolytes, BW Zhang and BT Yuan and X Yan and X Han and JW Zhang and HF Tan and CG Wang and PF Yan and HJ Gao and YP Liu, NATURE COMMUNICATIONS, 16, 1906 (2025). (DOI: 10.1038/s41467-025-57259-x) (abstract)
Local chemical inhomogeneity enables superior strength-ductility- superelasticity synergy in additively manufactured NiTi shape memory alloys, ZH Li and JX Cai and ZH Zhao and Y Yang and Y Ren and G Sha and LS Cui and KY Yu and DQ Jiang and Y Xiao and SC Mao and SJ Hao, NATURE COMMUNICATIONS, 16, 1941 (2025). (DOI: 10.1038/s41467-025-56775-0) (abstract)
Microscopic and stochastic simulations of chemically active droplets, R Berthin and JD Fries and M Jardat and V Dahirel and P Illien, PHYSICAL REVIEW E, 111, L023403 (2025). (DOI: 10.1103/PhysRevE.111.L023403) (abstract)
A robust hybrid near-real-time model for prediction of drilling fluids filtration, S Davoodi and M Al-Shargabi and DA Wood and M Mehrad and VS Rukavishnikov, ENGINEERING WITH COMPUTERS, 41, 2533-2557 (2025). (DOI: 10.1007/s00366-025-02113-3) (abstract)
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Online test-time adaptation for better generalization of interatomic potentials to out-of-distribution data, TY Cui and CY Tang and DZ Zhou and YQ Li and XA Gong and WL Ouyang and M Su and SF Zhang, NATURE COMMUNICATIONS, 16, 1891 (2025). (DOI: 10.1038/s41467-025-57101-4) (abstract)
Predicting the Spurious Acceleration of Coarse-Grained Molecular Dynamics from Molecular Fluid Structure, SM Bashusqeh and M Dhillayan and F Müller-Plathe, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 2526-2536 (2025). (DOI: 10.1021/acs.jpcb.4c08010) (abstract)
Ni nanosegregation reduces temperature dependence of stress-induced martensitic transformation in Ni50.9Ti49.1 shape memory alloy, HC Chu and ZH Zhao and JY Fang and Y Xiao and JP Lin and JY Min, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 35, 4996-5003 (2025). (DOI: 10.1016/j.jmrt.2025.02.175) (abstract)
A coarse-grained mechanical framework for twisted van der Waals layered materials, WD Yan and WG Ouyang and Z Liu, EXTREME MECHANICS LETTERS, 76, 102304 (2025). (DOI: 10.1016/j.eml.2025.102304) (abstract)
Amorphousness matters: Its role on nonpolar gas diffusion at the nanoscale, SM Di Pino and O Churio and E de la Llave and VM Sánchez, MICROPOROUS AND MESOPOROUS MATERIALS, 388, 113540 (2025). (DOI: 10.1016/j.micromeso.2025.113540) (abstract)
The influence of defects on the mechanical behaviors of tobermorite and C-S-H-A comparative study, HX Liu and Z Sun and J Rong and JF Wang and ZD Ding, CASE STUDIES IN CONSTRUCTION MATERIALS, 22, e04417 (2025). (DOI: 10.1016/j.cscm.2025.e04417) (abstract)
Mechanical performance of geopolymers under the influence of radioactive ions, pore size, and cracks based on molecular dynamics and peridynamics, TF Wang and B Jiang and T Guo and S Yongzong and HP Huang and MX Fang and YM Tu and C Wang and G Sas, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2025). (DOI: 10.1080/15376494.2025.2471027) (abstract)
The interaction between local melting and helium bubble in radiated aluminium under dynamic tension at high temperature and strain rates, TT Zhou and FQ Zhao and AM He and P Wang, MATERIALS & DESIGN, 252, 113741 (2025). (DOI: 10.1016/j.matdes.2025.113741) (abstract)
Thiol-Ene Photopolymerization Enhances Liquid Crystal Ordering and Structural Regularity in Holographic Polymer Nanocomposites: A Coupled DPD-FDTD Simulation, W Wei and S Li and XP Zhou and HY Peng and XL Xie, MACROMOLECULES, 58, 2459-2471 (2025). (DOI: 10.1021/acs.macromol.4c02287) (abstract)
Carbon sequestration in aggregate and concrete by encapsulated biochar and carbonation: Experiment and simulation, S Zou and X Chen and ML Sham and JX Lu and CS Poon, CEMENT & CONCRETE COMPOSITES, 159, 105990 (2025). (DOI: 10.1016/j.cemconcomp.2025.105990) (abstract)
Increasingly efficient chromatin binding of cohesin and CTCF supports chromatin architecture formation during zebrafish embryogenesis, J Cossmann and PI Kos and V Varamogianni-Mamatsi and DS Assenheimer and TA Bischof and T Kuhn and T Vomhof and A Papantonis and L Giorgetti and JCM Gebhardt, NATURE COMMUNICATIONS, 16, 1833 (2025). (DOI: 10.1038/s41467-025-56889-5) (abstract)
Structural origins of the mixed modifier effect on hardness in aluminosilicate glass, H Kim and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 108 (2025). (DOI: 10.1111/jace.20437) (abstract)
Scattering-based structural inversion of soft materials via Kolmogorov- Arnold networks, CH Tung and LJ Ding and MC Chang and GR Huang and L Porcar and YY Wang and JMY Carrillo and BG Sumpter and Y Shinohara and C Do and WR Chen, JOURNAL OF CHEMICAL PHYSICS, 162, 074106 (2025). (DOI: 10.1063/5.0253877) (abstract)
The Gibbs method extended to nanothermodynamics and exemplified by evaluations of the surface, line, and point excess energies for icosahedral metal nanoclusters, VM Samsonov and SA Vasilyev and IV Talyzin and KK Nebyvalova and VV Puytov and IV Karakeyan, JOURNAL OF CHEMICAL PHYSICS, 162, 074304 (2025). (DOI: 10.1063/5.0250339) (abstract)
Numerical methods for unraveling inter-particle potentials in colloidal suspensions: A comparative study for two-dimensional suspensions, CR Rees-Zimmerman and J Martin-Roca and D Evans and MA Miller and DGAL Aarts and C Valeriani, JOURNAL OF CHEMICAL PHYSICS, 162, 074103 (2025). (DOI: 10.1063/5.0246890) (abstract)
Breaking the mold: Overcoming the time constraints of molecular dynamics on general-purpose hardware, D Perez and A Thompson and S Moore and T Oppelstrup and I Sharapov and K Santos and A Sharifian and DZ Kalchev and R Schreiber and S Pakin and EA Leon and JH III Laros and M James and S Rajamanickam, JOURNAL OF CHEMICAL PHYSICS, 162, 072501 (2025). (DOI: 10.1063/5.0249193) (abstract)
On the build-up of effective hyperuniformity from large globular colloidal aggregates, A Díaz-Pozuelo and D González-Salgado and E Lomba, JOURNAL OF CHEMICAL PHYSICS, 162, 074903 (2025). (DOI: 10.1063/5.0249688) (abstract)
Is ultralow friction on graphite sustainable in contaminated environments?, HY Gao and S Sukhomlinov, CARBON, 237, 120117 (2025). (DOI: 10.1016/j.carbon.2025.120117) (abstract)
Atomistic simulations of athermal irradiation creep and swelling of copper and tungsten at high dose, L Reali and M Boleininger and DR Mason and SL Dudarev, ACTA MATERIALIA, 288, 120814 (2025). (DOI: 10.1016/j.actamat.2025.120814) (abstract)
A concise, efficient and accurate method for calculating the solid- liquid interfacial free energy, YQ Wu and H Cheng and HX Miao and K Zhang and JL You, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 5459-5463 (2025). (DOI: 10.1039/d4cp04346d) (abstract)
Facilitating alkaline hydrogen evolution kinetics via interfacial modulation of hydrogen-bond networks by porous amine cages, SQ Zhou and W Cao and L Shang and YX Zhao and XY Xiong and JK Sun and TR Zhang and JY Yuan, NATURE COMMUNICATIONS, 16, 1849 (2025). (DOI: 10.1038/s41467-025-56962-z) (abstract)
Polymeric ionic liquid promotes acidic electrocatalytic CO2 conversion to multicarbon products with ampere level current on Cu, ZH Tan and JL Zhang and YS Yang and JJ Zhong and YZ Zhao and YA Teng and BX Han and ZJ Chen, NATURE COMMUNICATIONS, 16, 1843 (2025). (DOI: 10.1038/s41467-025-57095-z) (abstract)
Grain boundary diffusion cannot explain the W isotope heterogeneities of the deep mantle, YH Peng and T Yoshino and J Deng, NATURE COMMUNICATIONS, 16, 1866 (2025). (DOI: 10.1038/s41467-025-57120-1) (abstract)
Mixed network former effect on the ion-dynamics of Sodium Alumino- Phospho-Silicate glasses, SR Keshri and I Mandal and A Gaddam and S Ganisetti and S Haque and C Venkateswaran and GE Stan and T Tite and A Ghosh and NN Gosvami and NMA Krishnan and AR Allu, ACTA MATERIALIA, 288, 120837 (2025). (DOI: 10.1016/j.actamat.2025.120837) (abstract)
Understanding Interfacial Ice Premelting: Structure, Adhesion, and Nucleation, L Baran and P Llombart and LG Macdowell, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 4614-4631 (2025). (DOI: 10.1021/acs.jpcc.4c07328) (abstract)
Investigating the temperature and Al doping effect on the O2 adsorption Process on ZnO nanowire surface: A ReaxFF-MD approach, W Ftahi and N AL-Shaeri and YW Yang and AS Ahmed and YL Tang and QX Liu and YX Ni, COMPUTATIONAL MATERIALS SCIENCE, 252, 113774 (2025). (DOI: 10.1016/j.commatsci.2025.113774) (abstract)
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Switching Two-Dimensional Sliding Ferroelectrics by Mechanical Bending, R He and H Wang and FL Deng and YX Gao and BW Zhang and YB Shi and RW Li and ZC Zhong, PHYSICAL REVIEW LETTERS, 134, 076101 (2025). (DOI: 10.1103/PhysRevLett.134.076101) (abstract)
Effect of Silica Fillers on Epoxy-Imidazole Curing Reaction, Y Furushima and T Hirano and K Naka and Y Taguchi and T Ohkawa and H Torigoe and T Takao and A Takase and T Nousou and Y Ishikawa and K Ishii, JOURNAL OF APPLIED POLYMER SCIENCE, 142 (2025). (DOI: 10.1002/app.56895) (abstract)
Medium-Range Order in Iron Phosphate Glass Models Obtained Using Various Randomization Techniques: A Molecular Dynamics Study, S Singh and M Dholakia and S Chandra, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 2582-2597 (2025). (DOI: 10.1021/acs.jctc.4c01372) (abstract)
Exploring Liquid Crystal Properties through the Two-Phase Thermodynamic Model: Structural, Dynamic, and Thermodynamic Properties, JM Hümöller and OA Oviedo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 2219-2234 (2025). (DOI: 10.1021/acs.jctc.4c01350) (abstract)
Optimizing and Regulating Electric-Induced Breakup of Salt-Containing Droplets through Magnetic Field Coupling: Insights from Molecular Dynamics Simulations, MF Li and DH Yang and Q Li and YJ Liang and CH Chen and LM He, LANGMUIR, 41, 5097-5111 (2025). (DOI: 10.1021/acs.langmuir.4c04208) (abstract)
Impacts of elemental contents and components on APB energy and its role in precipitation-strengthened multi-principal component alloys, QJ Wang and YX Zhu and LJ Zhou and KN Han and CW Wang and L Zhao and S Liang and MS Huang and ZH Li, JOURNAL OF ALLOYS AND COMPOUNDS, 1018, 179266 (2025). (DOI: 10.1016/j.jallcom.2025.179266) (abstract)
Atomic disorder boost the intrinsic activity of the electrocatalyst for electrochemical CO2 reduction, XW Fu and ZY Ma and LY Liu and S Hussain and QY Li and DW Ma and SL Jiao, CHEMICAL ENGINEERING JOURNAL, 507, 160314 (2025). (DOI: 10.1016/j.cej.2025.160314) (abstract)
Passage of the HIV capsid cracks the nuclear pore, JP Kreysing and M Heidari and V Zila and S Cruz-León and A Obarska-Kosinska and V Laketa and L Rohleder and S Welsch and J Köfinger and B Turonová and G Hummer and HG Kräusslich and M Beck, CELL, 188, 930-943 (2025). (DOI: 10.1016/j.cell.2024.12.008) (abstract)
Optimization of cation selectivity based on channel chemistry of covalent organic framework under confined size, XR Chu and JB Miao and QQ Ge and FM Sheng and R Xia and B Wu and JS Qian, JOURNAL OF MEMBRANE SCIENCE, 722, 123860 (2025). (DOI: 10.1016/j.memsci.2025.123860) (abstract)
Impact response of pearlitic steel dominated by ferrite/cementite interface, J Wang and ZW Ma and G Ding and R Yang and SL Cai and LH Dai and CS Lu and MQ Jiang, MECHANICS OF MATERIALS, 204, 105300 (2025). (DOI: 10.1016/j.mechmat.2025.105300) (abstract)
Reactive molecular dynamics simulations of the intra- and intermolecular reactions of hydrogen-abstracted polyethylene chains, HL Li and S Fujiwara and H Nakamura and T Mizuguchi and S Saito and W Sakai, MOLECULAR SIMULATION, 51, 122-127 (2025). (DOI: 10.1080/08927022.2025.2465809) (abstract)
On the pK of crystal surfaces: molecular modeling of crystallite protonation, local reorganization, and solute dissociation, P Duchstein and M Macht and D Zahn, CRYSTENGCOMM, 27 (2025). (DOI: 10.1039/d4ce01292e) (abstract)
Nonaffine motion and network reorganization in entangled polymer networks, S Assadi and SC Lamont and N Hansoge and ZN Liu and V Crespo- Cuevas and F Salmon and FJ Vernerey, SOFT MATTER, 21, 2096-2113 (2025). (DOI: 10.1039/d4sm01278j) (abstract)
Demonstration of a Chemical Recycling Concept for Polybutylene Succinate Containing Waste Substrates via Coupled Enzymatic/Electrochemical Processes, R Buchinger and S Bischof and O Nickel and V Grassi and J Antony and M Ostermann and S Gahlawat and M Valtiner and R Meissner and G Gübitz and CM Pichler, CHEMSUSCHEM, 18 (2025). (DOI: 10.1002/cssc.202402515) (abstract)
Molecular Simulations Assisted Analysis on Improved Free Radical Removal Ability of Fullerene(C60)-Curcumin Aggregates, FY Bian and HZ Zhang and W Zhou and DS Bai, CHEMISTRYSELECT, 10, e202405217 (2025). (DOI: 10.1002/slct.202405217) (abstract)
Machine-Learning-Accelerated Surface Exploration of Reconstructed BiVO4(010) and Characterization of Their Aqueous Interfaces, YHY Lee and TH Lee, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 7799-7808 (2025). (DOI: 10.1021/jacs.4c17739) (abstract)
Harnessing microbial division of labor for biomanufacturing: a review of laboratory and formal modeling approaches, FC Rodriguez-Conde and SP Zhu and D Dikicioglu, CRITICAL REVIEWS IN BIOTECHNOLOGY, 45, 1249-1267 (2025). (DOI: 10.1080/07388551.2025.2455607) (abstract)
Microscopic mechanism of cellulose nanofibers modified cemented gangue backfill materials, JY Wu and S Yang and M Williamson and HS Wong and T Bhudia and H Pu and Q Yin and D Ma and WQ Chen, ADVANCED COMPOSITES AND HYBRID MATERIALS, 8, 177 (2025). (DOI: 10.1007/s42114-025-01270-9) (abstract)
PX-MDsim: a rapid and efficient platform for large-scale construction of polyamide membranes via automated molecular dynamics simulations, YR Peng and C Zhang and M Wu and GL Bu and K Fan and XR Chen and LJ Liang and L Zhang, RSC ADVANCES, 15, 5906-5915 (2025). (DOI: 10.1039/d4ra08955c) (abstract)
Nanoscale insights into concrete fracture via reactive molecular dynamics simulations, I Longkumer and M Gupta and S Bhowmik, MATERIALS TODAY COMMUNICATIONS, 44, 111885 (2025). (DOI: 10.1016/j.mtcomm.2025.111885) (abstract)
Experimental and molecular dynamics simulation of wetting and spreading of Al-Si brazing filler metal on Fe Substrate: Element diffusion and interfacial compounds, YL Li and JC Ye and HY Wu and H Wang and YL Pan and L Weng and W Lin and WQ Wang and W Guo and M Lei, SURFACES AND INTERFACES, 60, 106016 (2025). (DOI: 10.1016/j.surfin.2025.106016) (abstract)
Hierarchical multiscale fracture modeling of carbon-nitride nanosheet reinforced composites by combining cohesive phase-field and molecular dynamics, QH Zhang and N Valizadeh and MP Liu and XY Zhuang and B Mortazavi, COMPOSITE STRUCTURES, 358, 118942 (2025). (DOI: 10.1016/j.compstruct.2025.118942) (abstract)
The maintained interstitials in twisted carbon nanotube bundles under bending deformation, B Goh and J Choi, CELL REPORTS PHYSICAL SCIENCE, 6, 102443 (2025). (DOI: 10.1016/j.xcrp.2025.102443) (abstract)
Machine-learning local resistive environments of dislocations in complex concentrated alloys from data generated by molecular dynamics simulations, W Li and AHW Ngan and YQ Zhang, INTERNATIONAL JOURNAL OF PLASTICITY, 187, 104274 (2025). (DOI: 10.1016/j.ijplas.2025.104274) (abstract)
Atomistic modelling of femtosecond laser melting of Pb nanoparticles embedded in Al film, MI Arefev and LV Zhigilei, COMPUTATIONAL MATERIALS SCIENCE, 251, 113786 (2025). (DOI: 10.1016/j.commatsci.2025.113786) (abstract)
Machine-learning-potential-driven prediction of high-entropy ceramics with ultra-high melting points, H Meng and YW Liu and HL Yu and L Zhuang and YH Chu, CELL REPORTS PHYSICAL SCIENCE, 6, 102449 (2025). (DOI: 10.1016/j.xcrp.2025.102449) (abstract)
Animal-skin-pattern-inspired multifunctional composites by generative AI, M Masrouri and AV Jadhav and Z Qin, CELL REPORTS PHYSICAL SCIENCE, 6, 102428 (2025). (DOI: 10.1016/j.xcrp.2025.102428) (abstract)
Statistical variability in mechanical properties of amorphous silica predicted by molecular dynamics, E Bryski and K Kirane, JOURNAL OF NON- CRYSTALLINE SOLIDS, 655, 123444 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123444) (abstract)
Sulfonated poly(ether-ether-ketone) membranes with intrinsic microporosity enable efficient redox flow batteries for energy storage, T Wong and YJ Yang and R Tan and AQ Wang and Z Zhou and ZZ Yuan and JX Li and DZ Liu and A Alvarez-Fernandez and CC Ye and M Sankey and D Ainsworth and S Guldin and F Foglia and NB McKeown and KE Jelfs and XF Li and QL Song, JOULE, 9, 101795 (2025). (DOI: 10.1016/j.joule.2024.11.012) (abstract)
End-point Temperature Prediction of Converter Steelmaking Based on Key Feature Amplification and Grey Wolf Algorithm Improved Affinity Propagation Clustering, YZ Guo and DF He and XL Li and K Feng, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 56, 2047-2062 (2025). (DOI: 10.1007/s11663-025-03472-4) (abstract)
Roll system abnormal state diagnosis method for high-strength thin strip flatness control process of precision cold rolling mill, TS Yang and SS Zheng and TH Yuan and WQ Sun and AR He, JOURNAL OF IRON AND STEEL RESEARCH INTERNATIONAL, 32, 2403-2420 (2025). (DOI: 10.1007/s42243-024-01423-y) (abstract)
The comprehensive molecular dynamics study of amorphization process evolution inside ∑3, ∑9, and ∑19 structures of nanometric silicon Bi- crystal, A Sabetghadam-Isfahani and M Silani and M Javanbakht and F Concli, COMPUTATIONAL PARTICLE MECHANICS, 12, 2207-2226 (2025). (DOI: 10.1007/s40571-025-00914-3) (abstract)
Lessons Learned on Obtaining Reliable Dynamic Properties for Ionic Liquids, T Frömbgen and P Zaby and V Alizadeh and JLF Da Silva and B Kirchner and TC Lourenço, CHEMPHYSCHEM, 26 (2025). (DOI: 10.1002/cphc.202401048) (abstract)
Elucidation of molecular-level charge transport in an organic amorphous system, H Sato and S Kanda and H Kaji, NPJ COMPUTATIONAL MATERIALS, 11, 39 (2025). (DOI: 10.1038/s41524-025-01526-4) (abstract)
Mechanical enhancement of hydroxyapatite via carbon and boron nitride nanotubes: a molecular dynamics study, B Eyidogan and M Kirca, JOURNAL OF MOLECULAR MODELING, 31, 88 (2025). (DOI: 10.1007/s00894-025-06317-8) (abstract)
Structure and Zeta Potential of Gold Nanoparticles with Coronas of Varying Size and Composition, XF Wei and AR Alam and QK Mo and R Hernandez, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 4204-4214 (2025). (DOI: 10.1021/acs.jpcc.4c07595) (abstract)
Atomistic simulation of dilute hydrogen in water-saturated kaolinite nanopores: Implications for underground hydrogen storage, AH Mashhadzadeh and SA Faroughi, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 109, 1358-1371 (2025). (DOI: 10.1016/j.ijhydene.2025.02.145) (abstract)
curvedSpaceSim: A framework for simulating particles interacting along geodesics, TH Webb and DM Sussman, COMPUTER PHYSICS COMMUNICATIONS, 311, 109545 (2025). (DOI: 10.1016/j.cpc.2025.109545) (abstract)
Comparative study on adsorption behaviors of CH4/CO2 and CH4/H2S in quartz nanopores from molecular perspectives: Implication for EGR in shale reservoirs, SY Zhan and SF Ning and JY Bao and J Wu and MS Zhang and JK Cui and XG Duan and XG Wang and YH Li, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 712, 136419 (2025). (DOI: 10.1016/j.colsurfa.2025.136419) (abstract)
Understanding the coarse-grained free energy landscape of phospholipids and their phase separation, PG Sahrmann and GA Voth, BIOPHYSICAL JOURNAL, 124, 620-636 (2025). (DOI: 10.1016/j.bpj.2024.12.030) (abstract)
Restriction of macroscopic structural superlubricity due to structure relaxation by the example of twisted graphene bilayer, AS Minkin and I Lebedeva and AM Popov and SA Vyrko and NA Poklonski and YE Lozovik, PHYSICAL REVIEW MATERIALS, 9, 024002 (2025). (DOI: 10.1103/PhysRevMaterials.9.024002) (abstract)
Critical role of pore size on perfluorooctanoic acid adsorption behaviors in carbonaceous sorbents, M Robertson and B Lamb and A Griffin and LL He and BR Ma and Z Qiang, MATERIALS HORIZONS, 12, 2935-2944 (2025). (DOI: 10.1039/d4mh01771d) (abstract)
Optimizing cation-π force fields for molecular dynamics studies of competitive solvation in conjugated organosulfur polymers for lithium- sulfur batteries, D Gayen and Y Schuetze and S Groh and J Dzubiella, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 5655-5668 (2025). (DOI: 10.1039/d4cp04484c) (abstract)
Receptor clustering tunes and sharpens the selectivity of multivalent binding, ZP Xie and S Angioletti-Uberti and J Dobnikar and D Frenkel and T Curk, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2417159122 (2025). (DOI: 10.1073/pnas.2417159122) (abstract)
Resolving the dynamic correlated disorder in KTa1-XNbXO3, X He and MK Gupta and DL Abernathy and GE Granroth and F Ye and BL Winn and L Boatner and O Delaire, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2419159122 (2025). (DOI: 10.1073/pnas.2419159122) (abstract)
Dynamics of ferroelectricity in monolayer AgCr2S4 calculated with a machine learning potential, JM Wu and HR Zhu and XY Li and GL Yu and HY Yu and CS Xu, PHYSICAL REVIEW B, 111, 085417 (2025). (DOI: 10.1103/PhysRevB.111.085417) (abstract)
Glassy dynamics in a glass-forming liquid: A first-principles study of toluene, F Pabst and S Baroni, PHYSICAL REVIEW E, 111, L023401 (2025). (DOI: 10.1103/PhysRevE.111.L023401) (abstract)
Elucidation of interaction mechanisms between amorphous alumina and montmorillonite in laterite, LT Cai and DY Wu and ZP Qin and SY Zuo and Jing-Yan, CLAY MINERALS, 60, 42-52 (2025). (DOI: 10.1180/clm.2025.1) (abstract)
Band alignment at InP/TiO2 interfaces from density-functional theory, IAR Alvarado and C Dressler and WG Schmidt, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 075001 (2025). (DOI: 10.1088/1361-648X/ad9725) (abstract)
Generalized representative structures for atomistic systems, JM Goff and C Mullen and SZ Yang and ON Starovoytov and MA Wood, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 075901 (2025). (DOI: 10.1088/1361-648X/ad9791) (abstract)
Twist-Dependent Semiconductor-to-Metal Transition in Epitaxial Bilayer α-Antimonene, PY Xiao and J Li and DX Pan and YK Li and KJ Yu and X Zhang and L Qiao and XL Peng and L Hu and DF Wang and ZW Wang and WD Xiao and YG Yao, NANO LETTERS, 25, 3166-3172 (2025). (DOI: 10.1021/acs.nanolett.4c05713) (abstract)
Specific Heat Capacity and Coordination Number of Nano-Confined Transcritical Water, BW Zhang and K Jiang and J Zhang and H Jin, JOURNAL OF THERMAL SCIENCE, 34, 498-509 (2025). (DOI: 10.1007/s11630-025-2096-3) (abstract)
Recombination of Autodissociated Water Ions in a Nanoscale Pure Water Droplet, S Kwon and P Prakash and YX Cao and FA Houle and WA III Goddard, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 6583-6593 (2025). (DOI: 10.1021/jacs.4c15103) (abstract)
Effects of Wide Phononic Bandgaps on Thermal Conductance in Silicon Nanomeshes, MH Oh and HS Kim and SH Cho, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 4183-4191 (2025). (DOI: 10.1021/acs.jpcc.4c07490) (abstract)
Macroscopic Fracture Properties of Glassy Nanocomposites from Molecular Dynamics Simulations and Empirical Force Fields, I Delasoudas and SV Kallivokas and V Kostopoulos, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 2318-2327 (2025). (DOI: 10.1021/acs.jpcb.4c08381) (abstract)
Influence of the anisotropy of single crystal 4H-SiC on contact responses during nanoindentation and microscratch, ZF Ni and ZY Chen and GM Chen and XY Lu and GH Chen and M Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 206 (2025). (DOI: 10.1007/s00339-025-08314-3) (abstract)
Anisotropic initial reaction mechanism and sensitivity characterization of the host-guest structure CL-20/H2O2 under shock loading, Y Sha and XB Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 5186-5197 (2025). (DOI: 10.1039/d4cp04681a) (abstract)
Enhanced chromium removal from contaminated groundwater using modified bentonite-sand liners: Experimental and simulation insights, XY Liu and W Yang and A Zaoui and CH Guo and RP Chen, SEPARATION AND PURIFICATION TECHNOLOGY, 363, 131689 (2025). (DOI: 10.1016/j.seppur.2025.131689) (abstract)
Demixing of an active-passive binary mixture through a two-dimensional elastic meshwork, RS Yadav and R Chakrabarti, SOFT MATTER, 21 (2025). (DOI: 10.1039/d4sm01443j) (abstract)
Shear-band evolution and plasticity enhancement of metallic glass composites investigated by molecular dynamics simulations, XD Yuan and L Zhang and TY Yan and HM Fu and HW Zhang and H Li and HF Zhang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 654, 123438 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123438) (abstract)
Mechanical properties of gradient metallic glass induced by spatially non-uniform dynamics, L Fan and YF Yang and J Geng and SL Zhang and YW Cao and B Shi, JOURNAL OF NON-CRYSTALLINE SOLIDS, 654, 123449 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123449) (abstract)
Molecular dynamics investigation on micro-cracks behavior of crankshaft and bearing shell, JQ Zhao and JY Li and MC Ji and XZ Song and YQ Zhang and ZY Yuan and JF Li and J Man, MATERIALS TODAY COMMUNICATIONS, 44, 111905 (2025). (DOI: 10.1016/j.mtcomm.2025.111905) (abstract)
Effect of short-range ordering on crack propagation behavior of high- entropy alloys, HY Bo and HY Song and XY Li, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 227, 262-275 (2025). (DOI: 10.1016/j.jmst.2024.11.072) (abstract)
Insight into the separation mechanisms of MXene@PSS nanochannels for high-efficiency lithium extraction, MM Ge and DQ Wang and CL Wei and SJ Liu and LZ Meng and XM Liu and TM Fang, SEPARATION AND PURIFICATION TECHNOLOGY, 363, 132082 (2025). (DOI: 10.1016/j.seppur.2025.132082) (abstract)
Smectic liquid crystalline poly(ester imide)s with low dielectric dissipation factors for high-frequency applications, H Maeda and YC Liang and R Hosoya and R Marui and E Yoshida and YQ Chen and K Hatakeyama-Sato and Y Nabae and S Nakagawa and J Morikawa and M Tokita and R Sawada and S Ando and Y Hayashi and R Yoshida and H Furuya and T Hayakawa, POLYMER JOURNAL, 57, 665-677 (2025). (DOI: 10.1038/s41428-025-01020-0) (abstract)
Cubic calcite and its structural phase transitions, Y Yang and YX Lin and XD Ding and CJ Howard and EKH Salje, PHYSICS AND CHEMISTRY OF MINERALS, 52, 7 (2025). (DOI: 10.1007/s00269-024-01306-4) (abstract)
Insights into defect cluster formation in non-stoichiometric wustite (Fe1-xO) at elevated temperatures: accurate force field from deep learning, Z Liang and KJ Li and JL Zhang and AN Conejo, NPJ COMPUTATIONAL MATERIALS, 11, 32 (2025). (DOI: 10.1038/s41524-025-01527-3) (abstract)
Heat transport in crystalline organic semiconductors: coexistence of phonon propagation and tunneling, L Legenstein and L Reicht and S Wieser and M Simoncelli and E Zojer, NPJ COMPUTATIONAL MATERIALS, 11, 29 (2025). (DOI: 10.1038/s41524-025-01514-8) (abstract)
Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials, PH Ying and WJ Zhou and L Svensson and E Berger and E Fransson and F Eriksson and K Xu and T Liang and JB Xu and B Song and SD Chen and P Erhart and ZY Fan, JOURNAL OF CHEMICAL PHYSICS, 162, 064109 (2025). (DOI: 10.1063/5.0241006) (abstract)
Non-ideal mixing of lipids: A molecular dynamics perspective, L Berezovska and R Kociurzynski and F Thalmann, JOURNAL OF CHEMICAL PHYSICS, 162, 065102 (2025). (DOI: 10.1063/5.0242522) (abstract)
Hydrogen Diffusion in Garnet: Insights From Atomistic Simulations, X Zhong and F Höfling and T John, GEOCHEMISTRY GEOPHYSICS GEOSYSTEMS, 26, e2024GC011951 (2025). (DOI: 10.1029/2024GC011951) (abstract)
Influence of fiber dimensions on the mechanical properties of silica glass nanofibers, R Barciela and F Quintero and TS Mahadevan and A Riveiro and J Pou and JC Du, DISCOVER NANO, 20, 37 (2025). (DOI: 10.1186/s11671-025-04210-0) (abstract)
Ultra-Tough Copper-Copper Bonding by Nano-Oxide-Dispersed Copper Nanomembranes, Y Teng and WQ Zhu and Q Wang and ZB Zhang and H Wang and BS Guo and ZY Yang and H Gong and C He and BX Qu and SP Feng and Y Yang, ADVANCED SCIENCE, 12 (2025). (DOI: 10.1002/advs.202408302) (abstract)
Implementation of Genetic Algorithms to Optimize Metal-Organic Frameworks for CO2 Capture, TD Pham and RQ Snurr, LANGMUIR, 41, 4585-4593 (2025). (DOI: 10.1021/acs.langmuir.4c04386) (abstract)
MBX V1.2: Accelerating Data-Driven Many-Body Molecular Dynamics Simulations, S Gupta and EF Bull-Vulpe and H Agnew and S Iyer and XY Zhu and RH Zhou and C Knight and F Paesani, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 1838-1849 (2025). (DOI: 10.1021/acs.jctc.4c01333) (abstract)
Thermo-orientation and anomalous rotational diffusion of cone-shaped particles under a temperature gradient, TS Shen and YC Hou and JB Yang and LJ Yang and RY Dong, JOURNAL OF CHEMICAL PHYSICS, 162, 064904 (2025). (DOI: 10.1063/5.0244679) (abstract)
Water intrusion in hydrophobic MOFs with complex topology: A glimpse of the intrusion mechanism of Cu2(tebpz), S Merchiori and D Ballardini and A Le Donne and R Bhatia and N Verziaggi and C Gourmand and Y Grosu and S Meloni, JOURNAL OF CHEMICAL PHYSICS, 162, 064502 (2025). (DOI: 10.1063/5.0245690) (abstract)
Testing the validity of Adam-Gibbs equation, B Zhang and DM Zhang and DY Sun and XG Gong, JOURNAL OF APPLIED PHYSICS, 137, 064702 (2025). (DOI: 10.1063/5.0243030) (abstract)
Size-Dependent Mechanical Behaviors of Cellulose Nanocrystals Induced by Interfacial Zone: Implications for Advanced Electronic Devices Design, XR Zheng and HM Yang and WJ Xia and Y Zhang, ACS APPLIED NANO MATERIALS, 8, 3974-3984 (2025). (DOI: 10.1021/acsanm.4c06805) (abstract)
Computational screening of complex oxides for next-generation thermal barrier coatings, M Zeraati and AR Oganov and AP Maltsev and SF Solodovnikov, JOURNAL OF APPLIED PHYSICS, 137, 065106 (2025). (DOI: 10.1063/5.0253010) (abstract)
Enhanced exploration of LiF-NaF thermal conductivity through transferable equivariant graph neural networks, L Murg and SC Lee and VF Grizzi, JOURNAL OF APPLIED PHYSICS, 137, 064701 (2025). (DOI: 10.1063/5.0244036) (abstract)
Mapping the structural-mechanical landscape of amorphous carbon with ReaxFF molecular dynamics, A Dernov and M Kowalik and ACT van Duin and T Dumitrica, JOURNAL OF APPLIED PHYSICS, 137, 065107 (2025). (DOI: 10.1063/5.0246126) (abstract)
Thermal oxidative degradation of cyanate- and amine-cured epoxy resins: Experiment and ReaxFF simulation, Y Kawagoe and G Kikugawa and S Komori and K Shirasu and T Okabe, THERMOCHIMICA ACTA, 747, 179949 (2025). (DOI: 10.1016/j.tca.2025.179949) (abstract)
Investigation on the wear performance of CoCrNi matrix self-lubricating composites at cryogenic temperature, YC Wang and ZC Jiao and YR Shi and Q Zhou and Q Jia and MD Xie and Y Ren and HS Teng and HF Wang, SURFACE & COATINGS TECHNOLOGY, 500, 131906 (2025). (DOI: 10.1016/j.surfcoat.2025.131906) (abstract)
Hygroscopic characteristics of salt particles based on molecular dynamics simulations, LX Zhan and X Wang and DW Hou and H Chen and SQ Zheng and YR Wang and ZH Li and ZX Chen and H Wu and LJ Yang, POWDER TECHNOLOGY, 455, 120787 (2025). (DOI: 10.1016/j.powtec.2025.120787) (abstract)
Molecular dynamics study on the mitigation of radiation damage caused by electron pulses, WY Zhao and P Wu and R Xu and ZZ Li and HX Yang and CH Zhu and JQ Li, MICRON, 191, 103801 (2025). (DOI: 10.1016/j.micron.2025.103801) (abstract)
Atomistic investigation of anisotropic shock Hugoniot and mechanical behavior in oriented α-quartz single crystals under equilibrium shock states, HD Zhang and Y Xue and AM Rajendran and MK Shukla and S Larson and S Jiang, MATERIALS TODAY COMMUNICATIONS, 44, 111902 (2025). (DOI: 10.1016/j.mtcomm.2025.111902) (abstract)
ms2: A molecular simulation tool for thermodynamic properties, release 5.0, I Nitzke and G Guevara-Carrion and D Saric and S Homes and S Stephan and R Fingerhut and M Bernreuther and H Hasse and J Vrabec, COMPUTER PHYSICS COMMUNICATIONS, 310, 109541 (2025). (DOI: 10.1016/j.cpc.2025.109541) (abstract)
Modulating Polyethylene Mimics with Degradability via Synthesis and Modeling, XM Li and A Suhail and NA Mahadas and MX Zhang and ZT Hu and M Stefik and O Kuksenok and CB Tang, MACROMOLECULES, 58, 2094-2105 (2025). (DOI: 10.1021/acs.macromol.5c00039) (abstract)
Process-structure-mechanical property relationships in Cu-Zr nanoglass: Insights from molecular dynamics, A Edalatmanesh and M Mahnama, MECHANICS OF MATERIALS, 203, 105274 (2025). (DOI: 10.1016/j.mechmat.2025.105274) (abstract)
Temperature-induced tunable surface roughness in polycrystalline diamond, B Yang and JT Chen and XY Bi and BB Yang and JH Shi and XY Ding and WX Yu and N Hu, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 128, 107084 (2025). (DOI: 10.1016/j.ijrmhm.2025.107084) (abstract)
Mechanism of strength-plasticity synergy in gradient nano-grained Al0.1CoCrFeNi high-entropy alloys with different grain-size gradients, YH Li and ZY Hou and KH Nan and KF Li and PF Zou and QH Gao and L Gao and G Shi and S Sha and KJ Dong and LX Liu, JOURNAL OF MATERIALS SCIENCE, 60, 4035-4052 (2025). (DOI: 10.1007/s10853-025-10710-2) (abstract)
Physical regularities of BCC/FCC bicrystal plastic deformation. A molecular dynamics study, AI Dmitriev and AY Nikonov, RUSSIAN PHYSICS JOURNAL, 68, 24-32 (2025). (DOI: 10.1007/s11182-025-03396-1) (abstract)
An Experimental Study on Exploring Strong Lightweight Vision Transformers via Masked Image Modeling Pre-training, J Gao and SB Lin and SR Wang and YT Kou and ZM Li and L Li and CX Zhang and XQ Zhang and YZ Wang and WM Hu, INTERNATIONAL JOURNAL OF COMPUTER VISION, 133, 3918-3950 (2025). (DOI: 10.1007/s11263-024-02327-w) (abstract)
Rheological characterization of CuZr metallic glasses at the atomic scale, N Amigo, JOURNAL OF MOLECULAR MODELING, 31, 82 (2025). (DOI: 10.1007/s00894-025-06307-w) (abstract)
Flow-induced orientation transition in charged diblock-copolymer melts, PM Moirangthem and LS Shagolsem, MOLECULAR PHYSICS, 123 (2025). (DOI: 10.1080/00268976.2025.2464064) (abstract)
Tailoring the Mechanical Properties of Polymer/Nanorod Nanocomposites through Polymer Functionalization, X Li and QH Chen and ZJ Zheng, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 2298-2304 (2025). (DOI: 10.1021/acs.jpcb.4c06468) (abstract)
Analysis of the Ice/Quartz Interface under Compression and Shearing Using Molecular Dynamics Simulations, YF Huang and LJ Yang and EL Liu, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 2289-2297 (2025). (DOI: 10.1021/acs.jpcb.4c06302) (abstract)
Scaling of the GROMACS Molecular Dynamics Code to 65k CPU Cores on an HPC Cluster, C Kutzner and V Miletic and KP Rodríguez and M Rampp and G Hummer and BL de Groot and H Grubmüller, JOURNAL OF COMPUTATIONAL CHEMISTRY, 46, e70059 (2025). (DOI: 10.1002/jcc.70059) (abstract)
Anisotropy of micro-evolution and spall behavior of free-cutting steel containing bismuth under shock loading, Y Fan and FZ Wang and MH Liu and GY Li and ZW Chen and P Li and K Jiang and H Wu, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 125 (2025). (DOI: 10.1140/epjp/s13360-025-06020-w) (abstract)
Designing Thermally Resistant Polyimide Oligomers: Insights from Molecular Dynamics Simulations, J Park and RM Muthoka and YJ Lee, MACROMOLECULES, 58, 2145-2156 (2025). (DOI: 10.1021/acs.macromol.4c02181) (abstract)
Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential, S Romano and PM de Hijes and M Meier and G Kresse and C Franchini and C Dellago, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 1951-1960 (2025). (DOI: 10.1021/acs.jctc.4c01507) (abstract)
Theoretical Study on Gaussian Polymer Chains for Spin-Echo Small-Angle Neutron Scattering, TF Cui and XQ Chu, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 3339-3344 (2025). (DOI: 10.1021/acs.jpca.4c07859) (abstract)
Molecular dynamics study of carbon dioxide desublimation on surfaces with different hydrophobicity, ZY Ren and BB Wang and GD Qiu and J Bian and QY Li and WH Cai, ENERGY, 318, 134972 (2025). (DOI: 10.1016/j.energy.2025.134972) (abstract)
Study on hydrogen embrittlement during low-temperature tempering process of high-strength steel, ZC Cheng and A Jiang and W Yu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 109, 605-623 (2025). (DOI: 10.1016/j.ijhydene.2025.02.092) (abstract)
Atomistic insights into mechanical and fracture properties of lateral Gr/ hBN nanosheets reinforced Titanium nanocomposites using MD simulations, J Singh and R Sehgal and R Kumar, COMPUTATIONAL MATERIALS SCIENCE, 251, 113769 (2025). (DOI: 10.1016/j.commatsci.2025.113769) (abstract)
Water-induced entropy reduction and its impact on friction and hardness of alumina borate solid lubricant, SY Kim and NJ Wilson and MR Pederson and E Kim, COMPUTATIONAL MATERIALS SCIENCE, 251, 113779 (2025). (DOI: 10.1016/j.commatsci.2025.113779) (abstract)
Molecular dynamics simulation of thermal conductivity of GaN, M Ozsipahi and S Jean and A Beskok and AA Wilson, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 163, 108658 (2025). (DOI: 10.1016/j.icheatmasstransfer.2025.108658) (abstract)
An experimental and modeling study on norbornane pyrolysis aided by chemical information from neural network-assisted molecular dynamics, H Xiao and ZH Chu and HD Chen and TC Zhang and JH Lu and CY Wang and L Zhao and B Yang, COMBUSTION AND FLAME, 274, 114039 (2025). (DOI: 10.1016/j.combustflame.2025.114039) (abstract)
Interface optimization by introducing Ti for strengthening graphene network/copper composites: New insight from MD simulations, PF Wu and RX Liu and WB Li and W Zhang and JR Wei and QH Zhou and T Wei and A Kardani and ZD Lin and Y Xiao and MB Liu, CARBON, 236, 120109 (2025). (DOI: 10.1016/j.carbon.2025.120109) (abstract)
Diffuse intensity from phonon noise in inelastic neutron scattering, CN Saunders and VV Ladygin and DS Kim and CM Bernal-Choban and SH Lohaus and GE Granroth and DL Abernathy and B Fultz, PHYSICAL REVIEW MATERIALS, 9, 024602 (2025). (DOI: 10.1103/PhysRevMaterials.9.024602) (abstract)
Molecular insights into the composition distribution and phase behavior of hydrocarbon mixtures in a multiscale system with mixed wettability, XD Qiu and YS Liu and SZ Zheng and H Yang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 109, 648-659 (2025). (DOI: 10.1016/j.ijhydene.2025.02.137) (abstract)
Clustering-based recommendation method with enhanced grasshopper optimisation algorithm, ZH Zhao and YC Xia and WJ Xu and H Yu and S Yang and C Chen and XH Yuan and XB Zhou and QY Wang and LC Gu, CAAI TRANSACTIONS ON INTELLIGENCE TECHNOLOGY, 10, 494-509 (2025). (DOI: 10.1049/cit2.12408) (abstract)
The Performance Evolution of the New Scatter Search Snake Optimization Algorithm for Feature Selection Problems, O Bölükbas and Z Haber and H Uguz, ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING, 50, 15931-15949 (2025). (DOI: 10.1007/s13369-025-10015-1) (abstract)
Property-structure evolution in alkali-free boroaluminosilicate glass via B2O3 substitution for alkaline earth oxides, JT Wu and ZM Yan and ZY Hao and YR Gao and X Ge and JL Xu and LJ Wang and LF Ding, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 108 (2025). (DOI: 10.1111/jace.20400) (abstract)
Maximum Entropy-Mediated Liquid-to-Solid Nucleation and Transition, L Dammann and R Kohns and P Huber and RH Meissner, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 1997-2011 (2025). (DOI: 10.1021/acs.jctc.4c01621) (abstract)
Molecular Dynamics Insights Into the Phase Equilibria and Thermophysical Properties of CO2-H2S-Brine System During Acid Gas Sequestration in Saline Aquifers, YH Dehaghani and M Assareh and F Feyzi, GREENHOUSE GASES-SCIENCE AND TECHNOLOGY, 15, 154-177 (2025). (DOI: 10.1002/ghg.2327) (abstract)
Room-temperature vacancy emission from jog on edge dislocation in FCC nickel under glide force, YF Wang and WR Jian and W Cai, SCRIPTA MATERIALIA, 260, 116597 (2025). (DOI: 10.1016/j.scriptamat.2025.116597) (abstract)
Pairwise force field for magnesium oxide atomistic simulations, LGV Gonsalves and JP Rino, PHYSICA B-CONDENSED MATTER, 702, 416983 (2025). (DOI: 10.1016/j.physb.2025.416983) (abstract)
Laser powder bed fusion of Al-Doped CoCrNi Medium Entropy Alloy: Microstructural mechanisms imparting high strength-ductility synergy, ZT Zhang and J Tu and XQ Zhang and YK Qiu and YB Du and YX Liang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 927, 148002 (2025). (DOI: 10.1016/j.msea.2025.148002) (abstract)
Molecular dynamic simulations on the hydrogen wettability of caprock: Considering effects of mineralogy, pressure, temperature and salinity, SQ Zhang and DY Tan and HH Zhu and W Zhang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 109, 367-382 (2025). (DOI: 10.1016/j.ijhydene.2025.01.467) (abstract)
Molecular dynamics study on thermal properties of nanofluids enhanced by interfacial molecular orientation, FQ Luo and YX Huang and RK Liu and HY Wu and ZY Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 242, 126791 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.126791) (abstract)
Development of machine learning potentials for Ce-Ti and Ce-Ta binary systems and studies of the liquid-solid interfaces, HJ Chen and JF Cai and YH Zhang and XM Lv and WY Hu and BW Huang, CORROSION SCIENCE, 246, 112766 (2025). (DOI: 10.1016/j.corsci.2025.112766) (abstract)
Effects of Al+Fe2O3 nanothermite on kinetic triplets and characteristics of RDX: Experiment and simulation methods, E Ayoman and H Abdoos, SURFACES AND INTERFACES, 59, 106005 (2025). (DOI: 10.1016/j.surfin.2025.106005) (abstract)
Phonon coherence and minimum thermal conductivity in disordered superlattices, X Wu and Z Wu and T Liang and ZY Fan and JB Xu and M Nomura and PH Ying, PHYSICAL REVIEW B, 111, 085413 (2025). (DOI: 10.1103/PhysRevB.111.085413) (abstract)
Striped Twisted State in the Orientational Epitaxy on Quasicrystals, N Manini and M Forzanini and S Pagano and M Bellagente and M Colombo and D Bertazioli and T Salvalaggio and A Vanossi and D Vanossi and E Panizon and E Tosatti and GE Santoro, PHYSICAL REVIEW LETTERS, 134, 066202 (2025). (DOI: 10.1103/PhysRevLett.134.066202) (abstract)
Effect of grain size and temperature on the mechanical properties of nano-polycrystalline Fe-Bi complexes, P Li and FZ Wang and GY Li and Y Fan and ZW Chen and MH Liu and XP Li and H Wu, JOURNAL OF NANOPARTICLE RESEARCH, 27, 50 (2025). (DOI: 10.1007/s11051-025-06244-y) (abstract)
IceCoder: Identification of Ice Phases in Molecular Simulation Using Variational Autoencoder, D Maity and S Chakrabarty, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 1916-1928 (2025). (DOI: 10.1021/acs.jctc.4c01298) (abstract)
Electrochemical Reduction Pathways from Goethite to Green Iron in Alkaline Solution with Silicate Additive, D Arumugam and TX Zhou and SN Jagadeesan and RT Pidathala and LH Zhang and AMM Abeykoon and G Kwon and D Olds and B Narayanan and XW Teng, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 13, 2633-2640 (2025). (DOI: 10.1021/acssuschemeng.4c08451) (abstract)
Chemically Informed Coarse-Graining of Electrostatic Forces in Charge- Rich Biomolecular Condensates, AR Tejedor and AA Gonzalez and MJ Maristany and PY Chew and K Russell and J Ramirez and JR Espinosa and R Collepardo-Guevara, ACS CENTRAL SCIENCE, 11, 302-321 (2025). (DOI: 10.1021/acscentsci.4c01617) (abstract)
Study on the Friction Behavior and Mechanism of DLC Films in Waxy Oil Extraction Environment Based on Reactive Molecular Dynamics, YH Liu and LG Liu and H Zhang and PH Xu, LANGMUIR, 41, 4457-4470 (2025). (DOI: 10.1021/acs.langmuir.4c03659) (abstract)
Proton transport in liquid phosphoric acid: the role of nuclear quantum effects revealed by neural network potential, P Liu and W Li and SH Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 4804-4813 (2025). (DOI: 10.1039/d4cp04195j) (abstract)
Dependence of deformation and damage behaviors on nano scratch defects of monocrystalline 3C-SiC in fixed abrasive processes, P Zhou and X Li and CF Cheung and CJ Wang and YW Zhu, SURFACES AND INTERFACES, 59, 105931 (2025). (DOI: 10.1016/j.surfin.2025.105931) (abstract)
Mechanism study of rare earth Y enhancing A356 tensile performance: Deep learning potential and Ab initio molecular dynamics, HP Wu and XM Chen and LF Yang and DX Zheng and J Zhou and EH Zhang and RJ Jia and PJ Liu and YM Chen, MATERIALS TODAY COMMUNICATIONS, 44, 111868 (2025). (DOI: 10.1016/j.mtcomm.2025.111868) (abstract)
Micro-mechanism of mechanical enhancement of NiTiAl amorphous-crystal nanomultilayers, YW Pu and YC Liang and Y Zhou and Q Chen and TH Gao and LL Zhou and Z Tian, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 288, 110020 (2025). (DOI: 10.1016/j.ijmecsci.2025.110020) (abstract)
Investigating the consolidation of kaolinite with Molecular Dynamics: The micro effective stress principle, M Lu and YY Zheng and ZY Yin, APPLIED SURFACE SCIENCE, 690, 162653 (2025). (DOI: 10.1016/j.apsusc.2025.162653) (abstract)
Damping effect of (110)<001> symmetric tilt grain boundaries on the shock response of SiC, MY Shao and C Xu and RH Hu and Z Lang and PW Li and ZX Wang and HP Liu and CM Liu, SURFACES AND INTERFACES, 59, 105992 (2025). (DOI: 10.1016/j.surfin.2025.105992) (abstract)
Role of clustering in the anomalous properties of supercritical fluids, NM Asharchuk and VI Yusupov and EI Mareev, MATERIALS TODAY, 82, 49-56 (2025). (DOI: 10.1016/j.mattod.2024.11.008) (abstract)
Dissolution mechanisms of gypsum, bassanite, and anhydrite: A molecular dynamics simulation approach, BA Arenas-Blanco and A Arboleda-Lamus and M Cleveland and PB Balbuena and JW Bullard, CEMENT AND CONCRETE RESEARCH, 191, 107822 (2025). (DOI: 10.1016/j.cemconres.2025.107822) (abstract)
Temperature dependence of vacancy/self-interstitial recombination volumes in copper, JC Mwungeli and TY Liu and MJ Demkowicz, PHYSICAL REVIEW MATERIALS, 9, 023601 (2025). (DOI: 10.1103/PhysRevMaterials.9.023601) (abstract)
General analytical equation of state for nanoconfined gases derived from statistical physics, CZ Sun and HX Li and ZX Zhao and M Neek-Amal and BF Bai, PHYSICAL REVIEW E, 111, 025413 (2025). (DOI: 10.1103/PhysRevE.111.025413) (abstract)
High-performance, multi-component epoxy resin simulation for predicting thermo-mechanical property evolution during curing, SU Patil and J Kemppainen and M Maiaru and GM Odegard, POLYMER JOURNAL, 57, 539-552 (2025). (DOI: 10.1038/s41428-025-01022-y) (abstract)
General approach for synthesizing hexagonal diamond by heating post- graphite phases, DS Chen and GW Chen and L Lv and JJ Dong and YC Shang and XY Hou and Y Wang and JQ Shang and SS Wang and YK Yin and R Liu and W Zhang and Z Jiang and Y He and BC He and CW Mao and SC Zhu and B Sundqvist and BB Liu and MG Yao, NATURE MATERIALS, 24 (2025). (DOI: 10.1038/s41563-025-02126-9) (abstract)
Different enhancement mechanisms of heat conduction for paraffin phase change materials by adding CuO and CNT nanoparticles, WN Zhou and RT Li and L Lin and YH Feng, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 242, 126792 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.126792) (abstract)
Molecular dynamics simulation of solute trapping and drag in rapidly solidified Al-Cu alloys, K Konishi and Y Shibuta and M Ohno, COMPUTATIONAL MATERIALS SCIENCE, 251, 113763 (2025). (DOI: 10.1016/j.commatsci.2025.113763) (abstract)
Atomistic insights into the role of graphene sheets in CoCrNi/ graphene composites, DP Hua and QS Xia and JC Li and Q Zhou and MD Xie and SD Liu and SJ Eder and HF Wang, ACTA MATERIALIA, 287, 120809 (2025). (DOI: 10.1016/j.actamat.2025.120809) (abstract)
Evidence for near-superionic conductivity in the Li3BS3 electrolyte and insights on the lithium orthothioborate transport mechanisms, AD Riasati and T Das and WA III Goddard, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 5527-5530 (2025). (DOI: 10.1039/d4cp03771e) (abstract)
Development and evaluation of machine-learned interatomic potentials for carbon nanotubes for molecular dynamics simulations, V Choyal and S Mishra and N Luhadiya and SI Kundalwal, CARBON LETTERS, 35, 1311-1326 (2025). (DOI: 10.1007/s42823-025-00867-w) (abstract)
Dynamic Covalent Oleogel with Mechanical Force-Induced Reversible Phase Transition for Self-Adaptive Lubrication, A Xie and JY Zhang and XG Wang and XP Ruan and LY Bao and HZ Xu and CM Qi and YY Bai and M Zhang and YJ Liang and QL Yu and MR Cai and F Zhou and WM Liu, ADVANCED FUNCTIONAL MATERIALS, 35, 2501417 (2025). (DOI: 10.1002/adfm.202501417) (abstract)
Fabrication of a Robust Zinc Powder Anode via Facile Integration of Copper Nanopowder as a Functional Conductive Medium, YS Jin and K Jin and WJ Ji and ZF Zhang and LS Gan and P Han and XH Yuan and LJ Fu and YP Wu, ADVANCED FUNCTIONAL MATERIALS, 35, 2418503 (2025). (DOI: 10.1002/adfm.202418503) (abstract)
Growth of Al-Cu compound thin film on Si substrate: Molecular dynamics simulation, M Lablali and H Mes-adi and M Mazroui, MICRO AND NANOSTRUCTURES, 200, 208098 (2025). (DOI: 10.1016/j.micrna.2025.208098) (abstract)
High precision prediction of structure and thermal properties of ternary eutectic carbonates by machine learning potential for solar energy application, HQ Tian and TY Liu and WG Zhang, MATERIALS TODAY PHYSICS, 51, 101670 (2025). (DOI: 10.1016/j.mtphys.2025.101670) (abstract)
Investigation on sintering behavior of polylactic acid nanoparticles: A molecular dynamics simulation, QK Liu and ZY Wang and XH Zhu and Z Chen and KH Huang and WK Wu and HK Du, COMPUTATIONAL MATERIALS SCIENCE, 251, 113760 (2025). (DOI: 10.1016/j.commatsci.2025.113760) (abstract)
Novel Version of Horse Herd Optimization for Enhancing Electric Load Forecasting Capabilities of Neural Networks, M Mishra and P Mahajan and R Garg, ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING, 50, 17537-17554 (2025). (DOI: 10.1007/s13369-025-09996-w) (abstract)
G-Series Agents Studied via Molecular Dynamics Simulations, M Chalaris and A Koufou, CHEMISTRYSELECT, 10, e202405617 (2025). (DOI: 10.1002/slct.202405617) (abstract)
Synergistic effect and redistribution characteristics during co- pyrolysis of lignite and polypropylene based on ReaxFF molecular dynamic, XLJ Liu and B Wu and H Chen and Z Li and X Guo and ZM Liu, JOURNAL OF CLEANER PRODUCTION, 493, 144899 (2025). (DOI: 10.1016/j.jclepro.2025.144899) (abstract)
Covalently armoring graphene on diamond abrasives with unprecedented wear resistance and abrasive performance, Q Lin and SL Chen and HB Li and ZZ Sun and ZN Zhang and M Dienwiebel and M Moseler and B Shen, INTERNATIONAL JOURNAL OF MACHINE TOOLS & MANUFACTURE, 206, 104254 (2025). (DOI: 10.1016/j.ijmachtools.2025.104254) (abstract)
Study on water vapor condensation on particles' surface under high pressure for simultaneous removal of moisture and fine particles via supersonic separation, JC Xu and ZP Zhang and L Lv and ML Wang and F Li and HQ Chu, FUEL, 389, 134616 (2025). (DOI: 10.1016/j.fuel.2025.134616) (abstract)
Investigation wettability of borophene surface: A reactive molecular dynamics simulation approach, M Foroutan and M Sababkar and BM Bavani, COMPUTATIONAL MATERIALS SCIENCE, 251, 113747 (2025). (DOI: 10.1016/j.commatsci.2025.113747) (abstract)
Microstructural and mechanical anisotropy in pressure-assisted sintered copper nanoparticles, LM Du and K Liu and D Hu and O Bäcke and X Hu and XR Ji and JJ Fan and RH Poelma and MH Colliander and GQ Zhang, ACTA MATERIALIA, 287, 120772 (2025). (DOI: 10.1016/j.actamat.2025.120772) (abstract)
Operando formation of hydration layer and tribofilm of graphene oxide for achieving synergistic lubrication on electrochemical boronizing surface, JQ Shi and SC Yin and H Li and XB Yi and HX Wu and TF Cao and XL Fan and J Liu and F Zhou, CARBON, 235, 120089 (2025). (DOI: 10.1016/j.carbon.2025.120089) (abstract)
Unified percolation scenario for the α and β processes in simple glass formers, L Gao and HB Yu and TB Schroder and JC Dyre, NATURE PHYSICS, 21 (2025). (DOI: 10.1038/s41567-024-02762-z) (abstract)
High temperature melting of dense molecular hydrogen from machine- learning interatomic potentials trained on quantum Monte Carlo, S Goswami and S Jensen and YB Yang and M Holzmann and C Pierleoni and DM Ceperley, JOURNAL OF CHEMICAL PHYSICS, 162, 054118 (2025). (DOI: 10.1063/5.0250686) (abstract)
ChIMES Carbon 2.0: A transferable machine-learned interatomic model harnessing multifidelity training data, RK Lindsey and S Bastea and S Hamel and Y Lyu and N Goldman and V Lordi, NPJ COMPUTATIONAL MATERIALS, 11, 26 (2025). (DOI: 10.1038/s41524-024-01497-y) (abstract)
Iterative sublattice amorphization facilitates exceptional processability in inorganic semiconductors, YC Wang and AR Li and YR Hong and TQ Deng and P Deng and Y Huang and K Liu and JW Wang and CG Fu and TJ Zhu, NATURE MATERIALS, 24 (2025). (DOI: 10.1038/s41563-024-02112-7) (abstract)
Decoupling Multiple Relaxation Modes: Composition and Distribution of Terminal Relaxation Time in Associative Polymers, X Cui and YL Luo and YL Yang and P Tang, MACROMOLECULES, 58, 1898-1911 (2025). (DOI: 10.1021/acs.macromol.4c02349) (abstract)
The role of model crowders in the salt resistance of complex coacervates, N Vengallur and A Giuntoli, JOURNAL OF CHEMICAL PHYSICS, 162, 054903 (2025). (DOI: 10.1063/5.0243282) (abstract)
Polyampholyte sequence controls the type of electrostatic coil-globule transition in good solvent, KC Sinha and AM Rumyantsev, JOURNAL OF CHEMICAL PHYSICS, 162, 054902 (2025). (DOI: 10.1063/5.0250508) (abstract)
Development of interatomic potential suitable for molecular dynamics simulation of Ni oxidation and Ni-NiO interface, G Plummer and JP Tavenner and MI Mendelev and ZG Wu and JW Lawson, JOURNAL OF CHEMICAL PHYSICS, 162, 054709 (2025). (DOI: 10.1063/5.0246100) (abstract)
Comparison between molecular dynamics potentials for simulation of graphene-based nanomaterials for biomedical applications, LIA Marhaendra and Y Rosandi and AM Gazzali and D Novitasari and M Muchtaridi, DRUG DEVELOPMENT AND INDUSTRIAL PHARMACY, 51, 193-208 (2025). (DOI: 10.1080/03639045.2025.2457387) (abstract)
Insights into Periodically Noncovalent Interaction-Induced Decrease in Thermal Conductivity of Carbon Nanotubes from Coherent and Incoherent Phonon Transport, JJ Ma and L Cui and XY Wang and C Huang and N Wang and GS Wei and XZ Du, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 4146-4154 (2025). (DOI: 10.1021/acs.jpcc.4c06291) (abstract)
Water Is Cool: Advanced Phonon Dynamics in Ice Ih and Ice XI via Machine Learning Potentials and Quantum Nuclear Vibrations, A Zivkovic and U Terranova and NH de Leeuw, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 1978-1989 (2025). (DOI: 10.1021/acs.jctc.4c01582) (abstract)
Applicability of the thermodynamic and mechanical route to Young's equation for rigid and flexible solids: A molecular dynamics simulations study of a Lennard-Jones system model, FL Zhou and N Di Pasquale and P Carbone, JOURNAL OF CHEMICAL PHYSICS, 162, 054119 (2025). (DOI: 10.1063/5.0244126) (abstract)
Prediction of induced fluxes in reverse nonequilibrium molecular dynamics, T Oishi and Y Koide and T Ishida and Y Masubuchi and T Uneyama, JOURNAL OF CHEMICAL PHYSICS, 162, 054120 (2025). (DOI: 10.1063/5.0236799) (abstract)
Solution-Phase Growth of Metal Nanowires, KA Fichthorn, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 3603-3613 (2025). (DOI: 10.1021/acs.iecr.4c03890) (abstract)
Cross-correlations in the fluctuation-dissipation relation influence barrier-crossing dynamics, N Wolf and V Klippenstein and NFA van der Vegt, JOURNAL OF CHEMICAL PHYSICS, 162, 054113 (2025). (DOI: 10.1063/5.0246295) (abstract)
Unveiling the face-dependent ice growth kinetics: Insights from molecular dynamics on the basal and prism surfaces, JH Shi and M Fulford and M Salvalaglio and C Molteni, JOURNAL OF CHEMICAL PHYSICS, 162, 054714 (2025). (DOI: 10.1063/5.0240795) (abstract)
Generalized bond polarizability model for more accurate atomistic modeling of Raman spectra, A Paul and NR Samala and I Grinberg, JOURNAL OF CHEMICAL PHYSICS, 162, 054711 (2025). (DOI: 10.1063/5.0246427) (abstract)
Atomistic analysis of nematic phase transition in 4-cyano-4′-n-alkyl biphenyl liquid crystals: Sampling for the first-order phase transition and the free-energy decomposition, S Ogita and Y Ishii and G Watanabe and H Washizu and K Kim and N Matubayasi, JOURNAL OF CHEMICAL PHYSICS, 162, 054905 (2025). (DOI: 10.1063/5.0242416) (abstract)
ABFML: A problem-oriented package for rapidly creating, screening, and optimizing new machine learning force fields, XZ Geng and JN Gu and GW Qin and LW Wang and XY Meng, JOURNAL OF CHEMICAL PHYSICS, 162, 052502 (2025). (DOI: 10.1063/5.0247559) (abstract)
Shock-induced chemistry and high strain-rate viscoelastic behavior of a phenolic polymer, NW Moore and KA Jones and JL Wise and DG Talley and JMD Lane, JOURNAL OF APPLIED PHYSICS, 137, 055105 (2025). (DOI: 10.1063/5.0235804) (abstract)
Effect of interface structure on solid-state amorphization of dual- phase Mg alloys, XY Li and HY Song and HY Bo, JOURNAL OF APPLIED PHYSICS, 137, 054302 (2025). (DOI: 10.1063/5.0250808) (abstract)
Phonon dynamics in 3D quasicrystals versus amorphous solids, LL Cao and K Zhao and YJ Wang, JOURNAL OF APPLIED PHYSICS, 137, 055104 (2025). (DOI: 10.1063/5.0245461) (abstract)
A perspective on soft matter molecular simulations: Deformation and flow at mesoscopic timescales, CH Tung and K Cheung and Y Fan and A Kushima and KP So and WR Chen and S Yip, JOURNAL OF APPLIED PHYSICS, 137, 050902 (2025). (DOI: 10.1063/5.0244029) (abstract)
Effect of Cs vacancy on thermal conductivity in CsPbBr3 perovskites unveiled by deep potential molecular dynamics, SH Han and YJ Ji and YY Li, NANOSCALE, 17, 6793-6803 (2025). (DOI: 10.1039/d4nr05458j) (abstract)
Molecular dynamics simulation of the hydrogen retention of faceted helium bubble in bcc iron, ZY Ming and Z Chen and ZF Wang and Z Liu and C Yin and SF Mao and MY Ye, FUSION ENGINEERING AND DESIGN, 212, 114842 (2025). (DOI: 10.1016/j.fusengdes.2025.114842) (abstract)
What determines the water wettability and permeability of Ti3C2Tx MXene thin films?, LY Feng and S Luo and RH Zhou and QH Fang and H Wu and B Liu, JOURNAL OF MEMBRANE SCIENCE, 721, 123786 (2025). (DOI: 10.1016/j.memsci.2025.123786) (abstract)
Enhanced ductility in proton-irradiated deformed molybdenum - Gaining insights from experiments and molecular dynamics simulations, U Saha and S Dey and C Konkati and A Sarkar and S Datta and A Dutta and S Chakraborty and A Chauhan and N Gayathri and P Mukherjee, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 128, 107090 (2025). (DOI: 10.1016/j.ijrmhm.2025.107090) (abstract)
Exploring the energy landscape of aluminas through machine learning interatomic potential, L Zhang and WH Luo and RX Liu and M Chen and ZB Yan and K Cao, PHYSICAL REVIEW MATERIALS, 9, 023801 (2025). (DOI: 10.1103/PhysRevMaterials.9.023801) (abstract)
Topological interfacial states at phase boundaries in two-dimensional ferroelectric bismuth, W Luo and Y Zhong and HY Yu and MT Xie and YW Chen and H Xiang and L Bellaiche, PHYSICAL REVIEW B, 111, 075407 (2025). (DOI: 10.1103/PhysRevB.111.075407) (abstract)
Molecular Dynamics Simulations of Interfacial Tensions and Contact Angles of the Nitrogen plus Oil plus Brine plus Rock System, XY Yao and AKN Nair and MFAC Ruslan and SY Sun and BC Yan, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 3831-3840 (2025). (DOI: 10.1021/acs.iecr.4c04630) (abstract)
Role of Curing Kinetics in Tuning the Evolution of Density, Fluidity, and Microscopic Characteristics of Epoxy Resin, Z Li and XD Cai and LH Duan and JB Lu and R Sun, ACS APPLIED POLYMER MATERIALS, 7, 2576-2583 (2025). (DOI: 10.1021/acsapm.4c03870) (abstract)
Diffusion in liquid metals is directed by competing collective modes, F Demmel and N Jakse, PHYSICAL REVIEW B, 111, L081104 (2025). (DOI: 10.1103/PhysRevB.111.L081104) (abstract)
A study on the mechanical properties of polycrystalline aluminum nitride based on molecular dynamics simulation, R Li and CM Cheng and F Dong and G Wu and W Shen and K Liang and SZ Wang and S Liu, MATERIALS TODAY NANO, 29, 100581 (2025). (DOI: 10.1016/j.mtnano.2025.100581) (abstract)
Uncovering the microstructural origins of shear transformation events in metallic glasses: Insights from combining knowledge and data, T Long and ZL Long and B Pang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 653, 123419 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123419) (abstract)
Thermal conductivity of compressed SiO2 nanoglasses. A molecular dynamics study, A Hul and P Keblinski and TK Pietrzak, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 241, 126761 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.126761) (abstract)
Multiscale mechanical behavior of hydrated expansive soil: Insights from experimental and MD study, WW Niu and YY Zheng and ZY Yin and C Yao and PC Wei, COMPUTERS AND GEOTECHNICS, 181, 107129 (2025). (DOI: 10.1016/j.compgeo.2025.107129) (abstract)
Atomistic study of irradiation-induced plastic and lattice strain in tungsten, JT Wu and DR Mason and F Granberg, COMPUTATIONAL MATERIALS SCIENCE, 251, 113738 (2025). (DOI: 10.1016/j.commatsci.2025.113738) (abstract)
Constructing accurate machine learned potential and performing highly efficient atomistic simulation to predict structural and thermal properties: The Case of Cu7PS6, JL Liu and Q Yin and MS He and J Zhou, COMPUTATIONAL MATERIALS SCIENCE, 251, 113686 (2025). (DOI: 10.1016/j.commatsci.2025.113686) (abstract)
Strategy for achieving high sintering and mechanical response performance of nano-Cu/two-dimensional material composite via nanoscale surface-defect-induced longitudinal diffusion, WS Lv and JW Lv and BH Liu and ZX Zheng and Y Mou and SL He and JX Liu and C Chen and Y Kang, APPLIED SURFACE SCIENCE, 690, 162630 (2025). (DOI: 10.1016/j.apsusc.2025.162630) (abstract)
Interfacial strain concentration and relaxation along crystalline- amorphous boundaries of B2-reinforced bulk-metallic-glass-composites during loading, XL Fu and JQ Wu and Z Zhou and MJ Tan and YJ Huang and JF Sun and WL Song and PF Guan and YZ Yang and Y Li and RO Ritchie, ACTA MATERIALIA, 287, 120787 (2025). (DOI: 10.1016/j.actamat.2025.120787) (abstract)
Large deformation behavior and mechanism of graphene kirigami under shear and combined shear-tension loads, P Shi and Y Chen and T Guo and YM Tu and HD Zhou and J Feng, COMPUTATIONAL MATERIALS SCIENCE, 251, 113746 (2025). (DOI: 10.1016/j.commatsci.2025.113746) (abstract)
Coupled temperature-density dependence of lattice thermal conductivity of MgO at extreme conditions, R Qiu and QY Zeng and JS Han and K Chen and DD Kang and XX Yu and JY Dai, PHYSICAL REVIEW B, 111, 064103 (2025). (DOI: 10.1103/PhysRevB.111.064103) (abstract)
Tunable elastic wave bandgaps by strain engineering of multilayered van der Waals metamaterials, YB Jing and LF Wang and E Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27 (2025). (DOI: 10.1039/d4cp03540b) (abstract)
Complex formation between n-alkyltrimethylammonium bromides and water- soluble calixnarenes, K Murakami and S Tani and K Waizumi, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 98, uoae139 (2025). (DOI: 10.1093/bulcsj/uoae139) (abstract)
Anisotropic Heat Conduction of Silicon Nanocube through Strain Gradient Engineering, J Lyu and S Qiao and L Yang, NANO LETTERS, 25, 2988-2995 (2025). (DOI: 10.1021/acs.nanolett.4c06559) (abstract)
Controlling Electrostatics To Enhance Conductivity in Structured Electrolytes, LM Hennes and C Behringer and M Farshad and JL Schaefer and JK Whitmer, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 1590-1596 (2025). (DOI: 10.1021/acs.jpclett.4c02939) (abstract)
Fluid Transport and Storage Capabilities of Carbon Dioxide through Organic and Inorganic Nanochannels: The Main Influence of Water Saturation, MEM Ramírez, ACS OMEGA, 10, 5699-5707 (2025). (DOI: 10.1021/acsomega.4c09018) (abstract)
Effect of temperature on tensile properties of a third-generation low- cost single crystal superalloy: Experiments and molecular dynamics simulations, F Leng and LR Liu and PS Lv and J Zhang and YS Zhao, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 927, 147956 (2025). (DOI: 10.1016/j.msea.2025.147956) (abstract)
Flat bands and gaps in twisted double trilayer graphene, FJ Culchac and RR Del Grande and MG Menezes and RB Capaz, PHYSICAL REVIEW B, 111, 075111 (2025). (DOI: 10.1103/PhysRevB.111.075111) (abstract)
Atomic-scale mechanisms of He-induced dislocation loop growth in α-Fe from molecular dynamics simulations, ZQ Wang and XY Li and YG Zhang and YC Xu and CS Liu and XB Wu, JOURNAL OF NUCLEAR MATERIALS, 607, 155672 (2025). (DOI: 10.1016/j.jnucmat.2025.155672) (abstract)
Innovative multiscale simulation with experimental validation of ultrafast laser processing in silicon carbide (4H-SiC), JG Zhao and X Han and F Dong and S Liu, JOURNAL OF MANUFACTURING PROCESSES, 137, 252-262 (2025). (DOI: 10.1016/j.jmapro.2025.02.002) (abstract)
Lattice thermal conductivity of 8-16-4(sun)-graphyne from reverse nonequilibrium molecular dynamics simulations, IM Felix and RM Tromer and LD Machado and DS Galvao and LA Jr Ribeiro and ML Jr Pereira, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 241, 126746 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.126746) (abstract)
Water desalination by regular pores: Insights from molecular dynamics simulations, X Zhang and MJ Wei and Y Wang, DESALINATION, 602, 118645 (2025). (DOI: 10.1016/j.desal.2025.118645) (abstract)
Molecular dynamics study of sulfuric acid droplet wetting on the calcium-silicate-hydrate substrate, XR Hua and X Chen, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 711, 136339 (2025). (DOI: 10.1016/j.colsurfa.2025.136339) (abstract)
Nanostructure engineering of superhard nano-polycrystalline diamond by compressing different fullerene precursors, XY Hou and YP Zhao and YC Shang and FR Shen and BZ Wu and DS Chen and ZD Liu and MG Yao and BB Liu, CARBON, 235, 120078 (2025). (DOI: 10.1016/j.carbon.2025.120078) (abstract)
High-temperature friction and oxidation resistance of self-sacrificial diamond-graphene heterostructures coatings, SY Fan and S Xiao and H Zhang and SS Lin and J Wu and FH Su and PK Chu, CARBON, 235, 120072 (2025). (DOI: 10.1016/j.carbon.2025.120072) (abstract)
Molecular dynamics simulation of bending behavior of B2-FeAl alloy nanowires with different, ZZ Wei, ACTA PHYSICA SINICA, 74, 036201 (2025). (DOI: 10.7498/aps.74.20241030) (abstract)
On the influence of temperature on the 1/2<110> screw dislocation core in uranium dioxide, JE Suchorski and A Pivano and J Amodeo, ACTA MATERIALIA, 287, 120771 (2025). (DOI: 10.1016/j.actamat.2025.120771) (abstract)
Hierarchy of defects in near-Σ15 tilt grain boundaries in copper studied by length-scale bridging electron microscopy, H Ding and A Akbari and EZ Chen and H Rösner and T Frolov and S Divinski and G Wilde and CH Liebscher, ACTA MATERIALIA, 287, 120778 (2025). (DOI: 10.1016/j.actamat.2025.120778) (abstract)
Atomistic Understanding of Dislocation Climb in Nitride Semiconductors: Role of Asymmetric Jogs, H Yang and XR Han and XL Yang and YM Song and BL Chen and ZH Chen and GX Ju and FJ Xu and N Tang and TJ Yu and XQ Wang and WK Ge and B Huang and B Shen, PHYSICAL REVIEW LETTERS, 134, 056102 (2025). (DOI: 10.1103/PhysRevLett.134.056102) (abstract)
Effect of Grain Geometry on the Stability of Polycrystalline Pt at the Nanoscale, HL Fu and X Zhou and ZP Gao and ZH Jin and XY Li and K Lu, PHYSICAL REVIEW LETTERS, 134, 056101 (2025). (DOI: 10.1103/PhysRevLett.134.056101) (abstract)
Phonon mode resolved anharmonic heat capacity of solids, EJ Meitz and GJ Wang and AJH Mcgaughey, PHYSICAL REVIEW B, 111, 064305 (2025). (DOI: 10.1103/PhysRevB.111.064305) (abstract)
Effects of CaO and MgO on the Local Structure and Transport Characteristics of Titanate System: Insights from Molecular Dynamics Simulations, MC Yao and J Hu and HH Ye and FZ Fu and JH Lin and HL Fan and RX Wang and ZF Xu, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 56, 1806-1818 (2025). (DOI: 10.1007/s11663-025-03458-2) (abstract)
Cohesive instability in elastomers: insights from a crosslinked Van der Waals fluid model, SC Lamont and N Bouklas and FJ Vernerey, INTERNATIONAL JOURNAL OF FRACTURE, 249, 20 (2025). (DOI: 10.1007/s10704-025-00840-8) (abstract)
Mechanism of Non-Amontons Boundary Friction of Fullerene Ball Nano- Additives, XP Ruan and XM Wang and LY Bao and F Zhou, TRIBOLOGY LETTERS, 73, 29 (2025). (DOI: 10.1007/s11249-025-01966-5) (abstract)
Entropic Contribution to the Nonlinear Mechanical Properties of Thermoplastic Elastomers, H Park and S Park and JM Park and BJ Sung, MACROMOLECULES, 58, 1993-2004 (2025). (DOI: 10.1021/acs.macromol.4c02266) (abstract)
Mechanical Properties and Fracture Mechanisms of Nanocomposites of Metal and Graphene with Overlapping Edges, LJ Li and QQ Cao and X Hu and YZ Ma, LANGMUIR, 41, 3812-3821 (2025). (DOI: 10.1021/acs.langmuir.4c03746) (abstract)
Investigating the Temperature-Induced Expansion of MIL-53 under Different Gas Environments Using Molecular Simulations, K Stracke and JD Evans, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 3226-3233 (2025). (DOI: 10.1021/acs.jpcc.4c06893) (abstract)
Defects, Sound Damping, and the Boson Peak in Amorphous Solids, E Flenner and G Szamel, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 1855-1863 (2025). (DOI: 10.1021/acs.jpcb.4c07545) (abstract)
Evaluating the Activity of Heterogeneous Tertiary Amine Catalysts for Glucose Isomerization to Fructose by Tuning Catalyst, Support, and Reaction Conditions, P Neff and EH Cho and T Kobayashi and N Deshpande and LC Lin and NA Brunelli, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 3232-3239 (2025). (DOI: 10.1021/acs.iecr.4c04165) (abstract)
Multiscale Analysis of Corrosion Fatigue Crack Propagation Mechanism of High-Strength Steel in Seawater Atmospheric Environment, SL Xue and L Zhou and RL Shen and QH Xie, FATIGUE & FRACTURE OF ENGINEERING MATERIALS & STRUCTURES, 48, 1905-1918 (2025). (DOI: 10.1111/ffe.14600) (abstract)
Integrating Experiments and Simulations to Reveal Anisotropic Growth Mechanisms and Interfaces of a One-Dimensional Zeolite, AA Bertolazzo and MJ Meijerink and E Martinez and HY Chan and C Chu-Jon and I Arslan and SKRS Sankaranarayanan and V Molinero, CHEMISTRY OF MATERIALS, 37, 1638-1647 (2025). (DOI: 10.1021/acs.chemmater.4c03293) (abstract)
Comparison of Computational Methods for Simulating Depolymerization Reaction, S Mieda, ACS OMEGA, 10, 5973-5980 (2025). (DOI: 10.1021/acsomega.4c09953) (abstract)
Dislocation plasticity in c-axis nanopillar compression of wurtzite ceramics: A study using neural network potentials, SH Zhang and S Ogata, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 108 (2025). (DOI: 10.1111/jace.20406) (abstract)
Contact-scale insights into the shear stiffness of non-spherical granular materials, M Otsubo and Y Li and R Kuwano and S Nadimi and V Angelidakis, GEOTECHNIQUE, 75, 1445-1456 (2025). (DOI: 10.1680/jgeot.23.00042) (abstract)
Nanoscale Silicon Fingerprints for Counterfeit Prevention in Microchips, B Liu and A Farhadi and T Bartschmid and YM Zhang and CS Guo and SW Feng and GR Bourret, SMALL, 21, 2500878 (2025). (DOI: 10.1002/smll.202500878) (abstract)
An Accurate Machine-Learned Potential for Krypton under Extreme Conditions, AJ Iwasaki and M Kirsz and CG Pruteanu and GJ Ackland, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 1559-1566 (2025). (DOI: 10.1021/acs.jpclett.4c03272) (abstract)
Stoner ferromagnetism in low-angle twisted bilayer graphene at three- quarters filling, KJU Vidarte and FP Riffo and ES Morell and C Lewenkopf, PHYSICAL REVIEW B, 111, 045164 (2025). (DOI: 10.1103/PhysRevB.111.045164) (abstract)
Nanoindentation and deformation behaviors of α-Al2O3: A molecular dynamic study, QQ Xu and I Goda and YM Zhang and S Papanikolaou, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 108, e20390 (2025). (DOI: 10.1111/jace.20390) (abstract)
Molecular dynamics study of amorphization and defects induced by argon ion implantation into single crystal diamond, W Qu and XG Guo and RK Kang, DIAMOND AND RELATED MATERIALS, 153, 112063 (2025). (DOI: 10.1016/j.diamond.2025.112063) (abstract)
Strengthening mechanism of polycrystal AuPt alloys during nanoindentation, Q Liu and YY Tian and CY Du and SY Chen and GJ Luo, MATERIALS CHEMISTRY AND PHYSICS, 334, 130464 (2025). (DOI: 10.1016/j.matchemphys.2025.130464) (abstract)
Diffusional creep model in UO2 informed by lower-length scale simulations, COT Galvin and DA Andersson and RT Sweet and L Capolungo and MWD Cooper, JOURNAL OF NUCLEAR MATERIALS, 607, 155659 (2025). (DOI: 10.1016/j.jnucmat.2025.155659) (abstract)
Improved velocity-Verlet algorithm for the discrete element method, DR Vyas and JM Ottino and RM Lueptow and PB Umbanhowar, COMPUTER PHYSICS COMMUNICATIONS, 310, 109524 (2025). (DOI: 10.1016/j.cpc.2025.109524) (abstract)
A planar- sheet nongraphitic zero- bandgap sp2 carbon phase made by the low- temperature reaction of γ- graphyne, AE Aliev and YZ Guo and AF Fonseca and JM Razal and Z Wang and DS Galvao and CM Bolding and NE Chapman-Wilson and VG Desyatkin and JE Leisen and LA Jr Ribeiro and GB Kanegae and P Lynch and JZ Zhang and MA Judicpa and AM Parra and MM Zhang and EL Gao and LF Hu and VO Rodionov and RH Baughman, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2413194122 (2025). (DOI: 10.1073/pnas.2413194122) (abstract)
Accelerating charge estimation in molecular dynamics simulations using physics-informed neural networks: corrosion applications, A Venkatraman and MA Wilson and DMD Zapiain, NPJ COMPUTATIONAL MATERIALS, 11, 24 (2025). (DOI: 10.1038/s41524-024-01495-0) (abstract)
Force-Field Benchmark for Polydimethylsiloxane: Density, Heat Capacity, Isothermal Compressibility, Viscosity and Thermal Conductivity, ZR Xiang and C Gao and T Long and LF Ding and TH Zhou and ZH Wu, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 1864-1873 (2025). (DOI: 10.1021/acs.jpcb.4c08471) (abstract)
Electric Field-Tunable Superconductivity with Competing Orders in Twisted Bilayer Graphene near the Magic Angle, R Dutta and A Ghosh and S Mandal and K Watanabe and T Taniguchi and HR Krishnamurthy and S Banerjee and M Jain and A Das, ACS NANO, 19, 5353-5362 (2025). (DOI: 10.1021/acsnano.4c12770) (abstract)
Molecular Dynamics Investigation of the Shearing Behavior of Short- Chain Additives at Nanoscale Rough Ceramic/Polymer Interfaces: Implications for Biomedical Applications, LH Hu and GZ Ma and S Wang and LH Liang, ACS APPLIED NANO MATERIALS, 8, 2815-2825 (2025). (DOI: 10.1021/acsanm.4c06417) (abstract)
Constraints on the location of the liquid-liquid critical point in water, F Sciortino and Y Zhai and SL Bore and F Paesani, NATURE PHYSICS, 21 (2025). (DOI: 10.1038/s41567-024-02761-0) (abstract)
Quantifying the interaction between a single kerogen molecule and shale fluids from the perspective of elements and chemical groups, HS Song and YF Yang and JL Wang and L Zhang and H Sun and JJ Zhong and K Zhang and J Yao, SEPARATION AND PURIFICATION TECHNOLOGY, 362, 131476 (2025). (DOI: 10.1016/j.seppur.2025.131476) (abstract)
Molecular dynamics simulations of mechanical properties and phase structure for CoCrFeNiTix high-entropy alloys, ZL Luo and LF Wu and LX Ma and YZ Tang, MATERIALS TODAY COMMUNICATIONS, 43, 111789 (2025). (DOI: 10.1016/j.mtcomm.2025.111789) (abstract)
Unveiling strain-dependent adhesion behavior at TaN-Cu interface using machine learning interatomic potential, J Jeong and J Sun and E Cho and K Min, APPLIED SURFACE SCIENCE, 689, 162558 (2025). (DOI: 10.1016/j.apsusc.2025.162558) (abstract)
Probing oscillatory pressure sintering mechanisms and mechanical properties of Ti6Al4V alloys via MD simulation, PF Wu and T Wei and W Zhang and JR Wei and QH Zhou and ZD Lin and MB Liu, POWDER TECHNOLOGY, 454, 120695 (2025). (DOI: 10.1016/j.powtec.2025.120695) (abstract)
Unraveling the fracture and failure mechanisms of molybdenum disulfide with various crystalline structures, BR Abhiram and I Ponomarev and T Polcar, ENGINEERING FRACTURE MECHANICS, 316, 110858 (2025). (DOI: 10.1016/j.engfracmech.2025.110858) (abstract)
Atomistic understanding of hydration shell mechanics modulating freezing dynamics of alkali chloride aqueous solution, Y Kim and J Choi, DESALINATION, 602, 118644 (2025). (DOI: 10.1016/j.desal.2025.118644) (abstract)
Analytical W-H, H-H and H-He interatomic potentials for a W-H-He system, XC Li and YW Li and HX Huang and YH Li and HB Zhou and GH Lu and HQ Deng and HS Zhou and GN Luo, JOURNAL OF NUCLEAR MATERIALS, 607, 155666 (2025). (DOI: 10.1016/j.jnucmat.2025.155666) (abstract)
Polymer dynamics under tension: Mean first passage time for looping, W Laeremans and AF den Ouden and J Hooyberghs and WG Ellenbroek, PHYSICAL REVIEW E, 111, 025401 (2025). (DOI: 10.1103/PhysRevE.111.025401) (abstract)
Carbon and hydrogen isotope fractionation during aqueous diffusion of benzene, M Enrico and I Le Hécho and H Carrier and G Galliero and A Petit and R Vermorel, GEOCHIMICA ET COSMOCHIMICA ACTA, 391, 96-105 (2025). (DOI: 10.1016/j.gca.2024.12.015) (abstract)
Designing bifunctional cosolvent-based electrolyte to optimize anion- cation associations for a stable electrode-electrolyte interphase in high-nickel li-metal batteries, JB Park and T Lee and S Chae and AR Choi and Y Park and S Jo and P Oh and SH Kwon and JH Baik and BG Kim and JH Lee, CHEMICAL ENGINEERING JOURNAL, 506, 160012 (2025). (DOI: 10.1016/j.cej.2025.160012) (abstract)
The role of γ/γ interfacial spacing on the tensile behavior in lamellar TiAl alloy via molecular dynamics simulations, X Zhou and SP Wang and ZT Lu and XG Huang and XB Feng and JY Fu and WJ Li and PC Zhai and GD Li, ACTA MECHANICA SINICA, 41, 124030 (2025). (DOI: 10.1007/s10409-024-24030-x) (abstract)
Elongation enhancement strategies for AISI 430 stainless steel welded joints: insights from molecular dynamics analysis, GB Bian and F Liu and TT Zhang and MT Ran and XY Xue and DL Wu and WX Wang, ACTA MECHANICA SINICA, 41, 424019 (2025). (DOI: 10.1007/s10409-024-24019-x) (abstract)
Understanding the local structure and thermophysical behavior of Mg-La liquid alloys via machine learning potential, J Zhao and TX Feng and GM Lu, INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS, 32, 439-449 (2025). (DOI: 10.1007/s12613-024-2928-2) (abstract)
Leveraging Graph Analysis to Pinpoint Root Causes of Scalability Issues for Parallel Applications, YY Jin and HJ Wang and XC Tang and ZH Guo and YQ Zhao and T Hoefler and T Liu and X Liu and JD Zhai, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 36, 308-325 (2025). (DOI: 10.1109/TPDS.2024.3485789) (abstract)
Nanocrack in MoS2 manipulated by T-stress in modified boundary layer model, X Yang and B Zhang, PHYSICA SCRIPTA, 100, 025403 (2025). (DOI: 10.1088/1402-4896/ada329) (abstract)
Molecular dynamics study on the influence of loading mode on deformation behavior of Ni/Al nano-laminated composite, WW Pang and K Yang and FY Han and CN Wei and AS Liu, PHYSICA SCRIPTA, 100, 025915 (2025). (DOI: 10.1088/1402-4896/ada403) (abstract)
Interaction mechanism of dislocations with Bi/hBN nanoparticles in free-cutting steels: molecular dynamics simulations, GY Li and FZ Wang and ZW Chen and Y Fan and P Li and MH Liu and K Jiang, PHYSICA SCRIPTA, 100, 025922 (2025). (DOI: 10.1088/1402-4896/ada4f6) (abstract)
Microscopic grinding mechanism of γ/γ' single crystals, WZ Xu and JC Li and F Yu and YT Wang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 120 (2025). (DOI: 10.1007/s00339-025-08242-2) (abstract)
Unveiling the inhibitory effect of hydrogen-decorated voids and dislocation loops on the glide of edge dislocation in tungsten, QY Ren and YH Li and YC Du and TR Yang and D Terentyev and WZ Han and HB Zhou and GH Lu, NUCLEAR FUSION, 65, 026044 (2025). (DOI: 10.1088/1741-4326/ada812) (abstract)
Amorphization and siliconization of silicon carbide as a first wall material, A De and J Guterl and Z Bergstrom and T Abrams and G Sinclair and JD Elder and D Rudakov, NUCLEAR FUSION, 65, 026048 (2025). (DOI: 10.1088/1741-4326/ada8bd) (abstract)
Oxygen Driving Hydrogen Into the Inner Core: Implications for the Earth's Core Composition, ZM Zhang and W Wang and J Liu and YG Zhang and RN Mitchell and ZG Zhang, GEOPHYSICAL RESEARCH LETTERS, 52, e2024GL110315 (2025). (DOI: 10.1029/2024GL110315) (abstract)
Decoding biomolecular condensate dynamics: an energy landscape approach, S Biswas and DA Potoyan, PLOS COMPUTATIONAL BIOLOGY, 21, e1012826 (2025). (DOI: 10.1371/journal.pcbi.1012826) (abstract)
Geochemistry of lithospheric aqueous fluids modified by nanoconfinement, A Chogani and HE King and B Tutolo and A Zivkovic and O Plümper, NATURE GEOSCIENCE, 18, 191-196 (2025). (DOI: 10.1038/s41561-024-01629-5) (abstract)
Non-monotonic dependence of martensitic transformation on crystal orientation of NiTi shape memory alloy, AM Zhang and SB Zhang and F Wu and C Li, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 111, 105593 (2025). (DOI: 10.1016/j.euromechsol.2025.105593) (abstract)
Debonding mechanism of multilayer graphene/GO sheets in nanomaterial- reinforced cementitious composites, Y Yang and J Cao and SL He and GH Zhang and Y Wang and PW Wu, SURFACES AND INTERFACES, 59, 105934 (2025). (DOI: 10.1016/j.surfin.2025.105934) (abstract)
Preparation and mechanical behavior of silver-coated graphene reinforced low modulus titanium matrix composites by selective laser melting, QS Xie and W Liu and XP Yan and H Zheng and ZH Li and PK Bai and LZ Ren, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 926, 147944 (2025). (DOI: 10.1016/j.msea.2025.147944) (abstract)
Holey graphene oxide interfacial water engineering for the separations of oil-in-water emulsions, DW Li and GY Tao and HW Yang and HP Deng, JOURNAL OF WATER PROCESS ENGINEERING, 70, 107084 (2025). (DOI: 10.1016/j.jwpe.2025.107084) (abstract)
Mechanisms of CO2 huff and puff enhanced oil recovery and storage within shale nanopores, S Wang and MQ Zhang and YL Zhang and ZD Lei and QH Feng and SQ Xu and JY Zhang, CHEMICAL ENGINEERING JOURNAL, 506, 160098 (2025). (DOI: 10.1016/j.cej.2025.160098) (abstract)
Mechanisms of defect-promoted oxidation and carburization in austenitic stainless steels and the beneficial role of Al on defect elimination, QY Zhou and JY Chen and HG Shi and LF Zhang and YP Huang and G Zhang and YF Zhao and XL Guo, CORROSION SCIENCE, 246, 112755 (2025). (DOI: 10.1016/j.corsci.2025.112755) (abstract)
Dislocation Transformations at the Common 30°⟨0001⟩ Grain Boundaries During Plastic Deformation in Magnesium, YL Zhu and YW Sun and A Huang and FX Wang and P Chen, NANOMATERIALS, 15, 232 (2025). (DOI: 10.3390/nano15030232) (abstract)
Insights into Adsorption Behaviors of Multi-Component Shale Oil in Illite Nanopores Under Different Reservoir Conditions by Molecular Simulation, LT Zhang and MJ Tan and XF Liu and XQ Lu and Q Wang and SY Wang and M Tian and JJ Wang, NANOMATERIALS, 15, 235 (2025). (DOI: 10.3390/nano15030235) (abstract)
Mechanical Properties of Polyethylene/Carbon Nanotube Composites from Coarse-Grained Simulations, DA Damasceno and KY Hue and CR Miranda and EA Müller, NANOMATERIALS, 15, 200 (2025). (DOI: 10.3390/nano15030200) (abstract)
Comparison Between Crystalline and Amorphous Silicon as Anodes for Lithium Ion Batteries: Electrochemical Performance from Practical Cells and Lithiation Behavior from Molecular Dynamics Simulations, G Kim and MJ Yang and S Lee and JH Shim, MATERIALS, 18, 515 (2025). (DOI: 10.3390/ma18030515) (abstract)
Statistical characteristics of heterogeneous ice nucleation temperature for sessile saltwater droplets on supercooled solid surfaces, CJ Zhao and ZF Hu and YK Lin and XM Wu and LH Ma and FQ Chu, PHYSICS OF FLUIDS, 37, 022007 (2025). (DOI: 10.1063/5.0253201) (abstract)
Recent Advances and Challenges in Metal Halide Perovskite Quantum Dot- Embedded Hydrogels for Biomedical Application, JY Yu and CR Zhang and LJ Kong and ZT Deng, MOLECULES, 30, 643 (2025). (DOI: 10.3390/molecules30030643) (abstract)
Breaking the wire: the impact of critical length on melting pathways in silver nanowires, KM Ridings and EEL Vakauta and SM Croot, MATERIALS RESEARCH EXPRESS, 12, 025002 (2025). (DOI: 10.1088/2053-1591/adb08e) (abstract)
Modeling the Carbothermal Chlorination Mechanism of Titanium Dioxide in Molten Salt Using a Deep Neural Network Potential, EH Zhang and XM Chen and J Zhou and HP Wu and YM Chen and HG Huang and JJ Li and Q Yang, MATERIALS, 18, 659 (2025). (DOI: 10.3390/ma18030659) (abstract)
Ab Initio Molecular Dynamics Insights into Stress Corrosion Cracking and Dissolution of Metal Oxides, LC Felix and QK Li and ES Penev and BI Yakobson, MATERIALS, 18, 538 (2025). (DOI: 10.3390/ma18030538) (abstract)
Understanding the sorption of paraben on plastics using molecular dynamics simulations, I Gonzales and R Sengupta and S Mani and CE Correa-Soto and B Bejgum and F Alvarez-Nunez and YH Kiang, INTERNATIONAL JOURNAL OF PHARMACEUTICS, 671, 125256 (2025). (DOI: 10.1016/j.ijpharm.2025.125256) (abstract)
Enzymatic Degradation of Ochratoxin A: The Role of Ultra-Pure Water, J Santos and C Oliveira and F Teixeira and A Venâncio and C Silva, FOODS, 14, 397 (2025). (DOI: 10.3390/foods14030397) (abstract)
Theoretical Investigation of C4F7N-CO2 Mixture Decomposition Characteristics Under Extreme Conditions, YW Wu and J Wu and XL Wei and XC Bai and C Shen and D Ding and B Zheng, ENERGIES, 18, 591 (2025). (DOI: 10.3390/en18030591) (abstract)
Stability and dynamic characteristics of hydrogen nanobubble, J Zhang and BW Zhang and JY Wang and TJ Zhang and K Jiang and H Jin, PHYSICS OF FLUIDS, 37, 022030 (2025). (DOI: 10.1063/5.0253778) (abstract)
Molecular Dynamics Simulation of Low-Cycle Fatigue Behavior of Single/Polycrystalline Iron, TY Zhang and JJ Zhou and JC Shen, NANOMATERIALS, 15, 217 (2025). (DOI: 10.3390/nano15030217) (abstract)
Monocular depth estimation based on deep learning for intraoperative guidance using surface-enhanced Raman scattering imaging, A Juhong and B Li and YF Liu and CY Yao and CW Yang and AKMA Ullah and KL Liu and RP Lewandowski and JR Harkema and DW Agnew and YL Lei and GD Luker and XF Huang and W Piyawattanametha and Z Qiu, PHOTONICS RESEARCH, 13, 550-560 (2025). (DOI: 10.1364/PRJ.536871) (abstract)
Switchable nanochannel flow control through weak polyelectrolyte brushes, JX Yuan and H Tanaka, PHYSICS OF FLUIDS, 37, 022019 (2025). (DOI: 10.1063/5.0249555) (abstract)
Shear thinning and microstructures of attractive non-Brownian suspensions, YX Liang and JH Wang and Y Lin and DY Pan, PHYSICS OF FLUIDS, 37, 023367 (2025). (DOI: 10.1063/5.0252328) (abstract)
A Study on the Formation Process of Fe Clusters During Insulation of Cu95Fe5 Alloy, XF Wang and HY Zhang and CJ Xu and XF Gao and ZH Zhang and YG Li and L Liu, PROCESSES, 13, 557 (2025). (DOI: 10.3390/pr13020557) (abstract)
Coulomb Effect of Intermediate Products of Core-Shell SiO2@Al Nanothermite, JP Zhang and YH Chu and F Wang and S Yuan and MH Tan and H Fu and Y Jia, MOLECULES, 30, 932 (2025). (DOI: 10.3390/molecules30040932) (abstract)
Molecular Dynamics Investigation on Grain Size-Dependent Superelastic Behavior of CuZr Shape Memory Alloys, MX Zhu and K Wang and HT Zhong and HH Shen and Y Zhang and XL Fu and YZ Yang, METALS, 15, 142 (2025). (DOI: 10.3390/met15020142) (abstract)
Hydrophobic Membrane Wettability: Effects of Salinity and Temperature, O Kaya, MEMBRANES, 15, 58 (2025). (DOI: 10.3390/membranes15020058) (abstract)
Study on the Transverse Vibration Characteristics of Phenine Nanotubes, ZQ Zheng and H Li and LF Wang and X Xu and ER Li, NANOMATERIALS, 15, 300 (2025). (DOI: 10.3390/nano15040300) (abstract)
Alkali Halide Aqueous Solutions Under Pressure: A Non-Equilibrium Molecular Dynamics Investigation of Thermal Transport and Thermodiffusion, G Zhao and F Bresme, ENTROPY, 27, 193 (2025). (DOI: 10.3390/e27020193) (abstract)
Effect of Electron Beam Irradiation on the Percentage Loss of Tensile Modulus of Epoxy Polymer, LZ Cong and ZB Guo and X Zhang and HY Li and H Jiang and YH Jing and JH Yan and WQ Li and JQ Yang and XJ Li, POLYMERS, 17, 447 (2025). (DOI: 10.3390/polym17040447) (abstract)
Thermodynamic Properties of Hydrogen Adsorbed on Graphite Surfaces at Temperatures Above 100 K: A Molecular Dynamics and Classical Density Functional Theory Study, VG Jervell and M Hammer and O Wilhelmsen and TT Trinh, ENTROPY, 27, 184 (2025). (DOI: 10.3390/e27020184) (abstract)
Zeolite-Supported TiO2 for Enhanced Photocatalytic Performance in Environmental Applications: A Review, SJ Armakovic and S Armakovic, CATALYSTS, 15, 174 (2025). (DOI: 10.3390/catal15020174) (abstract)
Molecular Dynamics Simulation of Clay Mineral-Water Interfaces: Temperature-Dependent Structural, Dynamical, and Mechanical Properties, T Yang and CM Chu and YG Zhang and Z Zhang and JL Wan, WATER, 17, 347 (2025). (DOI: 10.3390/w17030347) (abstract)
Two-to-one differential game via improved MOGWO, Y Bai and D Zhou and BL Zhang and Z He and P He, JOURNAL OF SYSTEMS ENGINEERING AND ELECTRONICS, 36, 233-255 (2025). (DOI: 10.23919/JSEE.2025.000009) (abstract)
Loading path and strain rate effects on the deformation behavior of 0001 textured nanocrystalline magnesium: An atomic-scale investigation, H Zhao and XJ Yang and Y Peng and L Wu and Y Wu and BD Shi, JOURNAL OF MAGNESIUM AND ALLOYS, 13, 839-857 (2025). (DOI: 10.1016/j.jma.2024.03.018) (abstract)
Transmutation of zonal twinning dislocations during non-cozone
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Formation and solute segregation for an asymmetric tilt boundary on
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A molecular dynamics simulation study on the tensile and compressive behavior of hydrated kaolinite, M Lu and QF Diao and YY Zheng, JOURNAL OF ZHEJIANG UNIVERSITY-SCIENCE A, 26, 166-176 (2025). (DOI: 10.1631/jzus.A2300645) (abstract)
Molecular Dynamics Modeling of Contact Melting in Bimetallic Nanosystems, VM Samsonov and IV Talyzin and SA Vasilyev and VV Puytov and AA Romanov, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 99, 375-384 (2025). (DOI: 10.1134/S0036024424703412) (abstract)
Dynamics of New Phase Formation in Silicon during Femtosecond Laser Ablation, EI Mareev and DN Khmelenin and FV Potemkin, CRYSTALLOGRAPHY REPORTS, 70, 16-23 (2025). (DOI: 10.1134/S1063774524602752) (abstract)
Effect of Deformation on Microstructure Evolution and Mechanical Properties of Bismuth-Containing Austenitic Stainless Steels: A Molecular Dynamics Study, ZW Chen and FZ Wang and GY Li and Y Fan and P Li and MH Liu and K Jiang, PHYSICS OF METALS AND METALLOGRAPHY, 126, 146-158 (2025). (DOI: 10.1134/S0031918X24601793) (abstract)
Structure evolution, thermal stability and diffusion behaviors in Cu-Ta amorphous alloys studied by ab initio molecular dynamics simulation, ZY Hao and PF Wang and YF Wu and JF Li and PX Zhang and YC Wang and CD Cao, PHYSICA SCRIPTA, 100, 085945 (2025). (DOI: 10.1088/1402-4896/ada2bd) (abstract)
Effects of the Grain Size and Temperature on the Tensile Behavior of Nanopolycrystalline Niobium, Y Yan and G Lu and Y Lei, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 66, 169-177 (2025). (DOI: 10.1134/S002189442501016X) (abstract)
Effect of grain size gradient on the mechanical behavior of gradient nanograined pure iron: an atomic study, H Yang and BJ Wang and LJ Duan and YY Chen and C Xu and Y Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 015003 (2025). (DOI: 10.1088/1361-651X/ad90f8) (abstract)
Strengthening effect of nanoprecipitates on twinned copper: a discrete dislocation dynamics simulation study, JS Yu and D Wei and K Zhao and FP Yuan and GZ Kang and X Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 015005 (2025). (DOI: 10.1088/1361-651X/ad9494) (abstract)
An explicitly magnetic modified embedded atom method formalism for coupled spin dynamics and molecular dynamics, D Dickel and M Baskes, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 015006 (2025). (DOI: 10.1088/1361-651X/ad90f9) (abstract)
Machine learned interatomic potentials for gas-metal interactions, MA Cusentino and MA Wood and AP Thompson, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 015007 (2025). (DOI: 10.1088/1361-651X/ad93ec) (abstract)
Mechanical behavior of supersonic fine particle bombardment single crystal γ-TiAl alloys based on atomistic simulation: effects of velocity and crystal plane, ZL Yu and H Cao and BC Zhou and WL Yang and HY Li and T Chen and RC Feng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 015008 (2025). (DOI: 10.1088/1361-651X/ad99ed) (abstract)
Characterization of the Σ9(114)110 Symmetric Tilt Grain Boundary in NiTi and Its Relationship to the Martensitic Transformation, G Plummer and MI Mendelev and O Benafan and JW Lawson, JOM, 77, 2844-2851 (2025). (DOI: 10.1007/s11837-025-07141-4) (abstract)
3D-Printed High-Entropy Alloy Nanoarchitectures, JG Ai and SR Liu and YQ Zhang and YC Han and BY Liu and YX Yin and HY Ma and JC Feng, SMALL, 21, 2409900 (2025). (DOI: 10.1002/smll.202409900) (abstract)
Lamellar Domain Spacing of Copolymers with Nonlinear Block Architectures, A Grzyb and JS Klos and A Erbas and M Lang and J Paturej, MACROMOLECULES, 58, 1521-1536 (2025). (DOI: 10.1021/acs.macromol.4c03106) (abstract)
Nanoscale Prediction of Physical Water Reducer: Lubricating the Cement System by the Electric Field, HW Sun and M Wang and DS Hou and P Wang and BM Chen and JZ Chen and MH Wang, LANGMUIR, 41, 3078-3090 (2025). (DOI: 10.1021/acs.langmuir.4c03316) (abstract)
Assessing Dimensionality in Electrides, SM Weaver and MG Lanetti and CC Slamowitz and RC Radomsky and SC Warren, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 3211-3217 (2025). (DOI: 10.1021/acs.jpcc.4c06803) (abstract)
Defect-Induced Li-Ion Trapping and Hopping in a Grain Boundary- Engineered Li1.3Al0.3Ti1.7(PO4)3 Solid-State Electrolyte, S Ghosh and S Nandy and AV Gopala and TK Patra and KH Chae and BRK Nanda and C Sudakar, ACS APPLIED MATERIALS & INTERFACES, 17, 9460-9474 (2025). (DOI: 10.1021/acsami.4c21057) (abstract)
Multi-scale simulation of displacement damage of spatially-correlated recoiled atoms in silicon, F Liu and T Wang and H He and YR Bai and T Shi and PA Zhou and CH Chen and CH He and H Zang, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 180, 1157-1170 (2025). (DOI: 10.1080/10420150.2025.2458314) (abstract)
Atomistic mechanism for hydrogen outgassing from Al and Cu fcc metal surfaces under thermal treatment: Failure of the diffusion-limited and the recombination-limited models, A Karkash and L Diaz and RC Albers and A Saxena and M Sanati, PHYSICAL REVIEW B, 111, 035448 (2025). (DOI: 10.1103/PhysRevB.111.035448) (abstract)
Aromatic-aromatic interactions and hydrogen bonding in amino acid based ionic liquids, WB Dong and PR Batista and J Blasius and B Kirchner, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 4457-4466 (2025). (DOI: 10.1039/d4cp04385e) (abstract)
Unravelling the microscopic interactions underlying uranyl species adsorption by charged COFs: A molecular dynamics simulation study, QX Xiao and ZB Wei and XF Wang and F He and YW Liu and HQ Wang, SURFACES AND INTERFACES, 59, 105928 (2025). (DOI: 10.1016/j.surfin.2025.105928) (abstract)
Impact response of polycrystalline nickel: Experiments and molecular dynamics simulations, YF Sun and YT Chen and J Xu and WZ Wang and NB Zhang and YX Zhao and L Wang and Y Cai and L Lu and SN Luo, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 926, 147882 (2025). (DOI: 10.1016/j.msea.2025.147882) (abstract)
Strengthening mechanism and low-temperature hardening behavior of high- entropy alloy/graphene composite, SC Zhou and YC Liang and YW Pu and Y Zhou and LL Zhou and Q Chen and Z Tian and TH Gao, MATERIALS & DESIGN, 251, 113676 (2025). (DOI: 10.1016/j.matdes.2025.113676) (abstract)
Atomistic insights into tensile damage of functionally Graded Al-SiC composites, M Fathalian and H Darban and E Postek, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 288, 110012 (2025). (DOI: 10.1016/j.ijmecsci.2025.110012) (abstract)
Molecular dynamics simulation study on thermophysical properties of a three-component RP-3 surrogate fuel at sub/supercritical pressure, ZX Xu and HZ Han and YH Li and MY Zhu, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 161, 108170 (2025). (DOI: 10.1016/j.icheatmasstransfer.2024.108170) (abstract)
A comparative study of the electronic and thermal properties of a-graphyne and a-graphdiyne nanoscrolls: Implications for thermoelectric applications, J de Lima and LV Bastos and CF Woellner, COMPUTATIONAL MATERIALS SCIENCE, 250, 113728 (2025). (DOI: 10.1016/j.commatsci.2025.113728) (abstract)
Does the snow queen like black? Nanocarbon and biosilica-reinforced THV-based anti-icing sponges, E Korczeniewski and P Bryk and E Olewnik- Kruszkowska and P Kowalczyk and AZ Wilczewska and KH Markiewicz and S Boncel and S Al-Gharabli and M Sprynskyy and M Swidzinski and DJ Smolinski and K Fujisawa and T Hayashi and P Plóciennik and J Kujawa and AP Terzyk, COMPOSITES PART B-ENGINEERING, 295, 112153 (2025). (DOI: 10.1016/j.compositesb.2025.112153) (abstract)
Schottky contact modulation at a-GeSe/TiN interface for ovonic switching selectors, A Slassi and F Tavanti and S Clima and D Garbin and A Calzolari, APPLIED SURFACE SCIENCE, 689, 162455 (2025). (DOI: 10.1016/j.apsusc.2025.162455) (abstract)
Unexpected field evaporation sequence in y-TiAl: Interpreting field evaporation through dynamic bond-breaking processes, JYW Qi and F Xue and EA Marquis and W Windl, ACTA MATERIALIA, 287, 120741 (2025). (DOI: 10.1016/j.actamat.2025.120741) (abstract)
Coarse-grained molecular dynamics simulations of nano-deformation behavior of epoxy adhesives' interface during atomic force microscopy (AFM) mechanical testing, M Ogawa and A Morimura and I Haba and A Yonezu, POLYMER, 320, 128071 (2025). (DOI: 10.1016/j.polymer.2025.128071) (abstract)
Unveiling electron scattering mechanism at Al-doped grain boundaries in Cu interconnects, XY Jin and XY Ren and GX Cui and SH Ju and T Hang and M Li and YW Wu, MATERIALS & DESIGN, 251, 113677 (2025). (DOI: 10.1016/j.matdes.2025.113677) (abstract)
Facet-dependent reaction mechanism of Fe-based oxygen carrier for CH4 chemical looping combustion, JC Xiong and MR Dong and ZH Huang and HC Liu and HM Hou and YC Liang and JD Lu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 105, 1153-1163 (2025). (DOI: 10.1016/j.ijhydene.2025.01.342) (abstract)
Interplay between vacancy-induced hydrogen segregation and stress- induced vacancy redistribution causing embrittlement of alpha-iron, M Vijendran and R Matsumoto, SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS, 26, 2459060 (2025). (DOI: 10.1080/14686996.2025.2459060) (abstract)
Exploring bitumen self-healing mechanisms at the aggregate interface with atomic-scale insights, F Pan and M Oeser and PF Liu, INTERNATIONAL JOURNAL OF PAVEMENT ENGINEERING, 26, 2543992 (2025). (DOI: 10.1080/10298436.2025.2543992) (abstract)
Synergistic mechanism of graphene and ZIF-8 composite additive in grease, L Pan and WJ Zhou and KK Zheng and AH Chen and ZM Song, SURFACE TOPOGRAPHY-METROLOGY AND PROPERTIES, 13, 045015 (2025). (DOI: 10.1088/2051-672X/ae23eb) (abstract)
High-temperature deformation behavior of Co-free nonequiatomic CrMnFeNi alloy, FJ Dominguez-Gutierrez and M Frelek-Kozak and G Markovic and MA Strózyk and A Daramola and M Traversier and A Fraczkiewicz and A Zaborowska and T Khvan and I Jozwik and L Kurpaska, PHYSICAL REVIEW MATERIALS, 9, 123607 (2025). (DOI: 10.1103/gflg-2wmy) (abstract)
Stress Isotropization in Weakly Jammed Granular Packings, F Benoist and M Bouzid and M Lenz, PHYSICAL REVIEW LETTERS, 135, 268201 (2025). (DOI: 10.1103/1psy-gs1v) (abstract)
Morphology-Dependent Percolation and Conductive Network Formation in Polymer Nanocomposites with Multi-Shaped Nanofillers, C Xu and YX Zhao and HL Zhang, NANOMATERIALS, 16, 52 (2025). (DOI: 10.3390/nano16010052) (abstract)
Effect of Mg Alloying on the Mechanical Properties and Phase Transformation of Lithium, N Amigo and R Vargas-Osorio and F Esquivel and G Gutiérrez, CRYSTALS, 16, 31 (2025). (DOI: 10.3390/cryst16010031) (abstract)
An enhanced multi-strategy exponential distribution optimizer and its application in wireless sensor network coverage optimization, ZP Qiu and ZT Lu and YX Wen, CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS, 29, 64 (2025). (DOI: 10.1007/s10586-025-05811-1) (abstract)
Enhanced interfacial thermal conductance across Si/defected SiC interface, KS Sekerbayev and O Farzadian and A Abdullaev and YW Wang and ZN Utegulov, APPLIED PHYSICS LETTERS, 127, 262203 (2025). (DOI: 10.1063/5.0304881) (abstract)
Topological flat-band engineering in frustrated graphene antidot lattices, XY Yuan and JW Xia and SZ Zhu, PHYSICAL REVIEW B, 112, 235435 (2025). (DOI: 10.1103/wt89-89b3) (abstract)
Confinement-induced acceleration of CO2 mineralization through interfacial water thinning, M Su and CL Wang and YF Wang and ZX Geng and J Zhang and Z Lin, NATURE COMMUNICATIONS, 17, 1137 (2025). (DOI: 10.1038/s41467-025-67899-8) (abstract)
From soup to structure: Simulating hydrated semi-crystalline proton exchange membranes, E Barraud and S Humbert and F Moreau and P Levitz and V Lachet and D Pasquier and C Nieto-Draghi, JOURNAL OF CHEMICAL PHYSICS, 163, 244108 (2025). (DOI: 10.1063/5.0302471) (abstract)
Low-rank matrix and tensor approximations for compression of machine- learning interatomic potentials, I Vorotnikov and F Romashov and N Rybin and M Rakhuba and IS Novikov, JOURNAL OF CHEMICAL PHYSICS, 163, 244112 (2025). (DOI: 10.1063/5.0300163) (abstract)
Liquid crystal skyrmions as elastic multipoles, AW Teixeira and CS Dias and M Tasinkevych, COMMUNICATIONS PHYSICS, 9, 1 (2025). (DOI: 10.1038/s42005-025-02400-x) (abstract)
Quantum statistical theory of dislocation mobility in discrete lattices, BG Lerma, PHYSICAL REVIEW MATERIALS, 9, 123605 (2025). (DOI: 10.1103/zzct-418n) (abstract)
Spontaneous Chiral Symmetry Breaking in Polydisperse Achiral Near-Rigid Nematogens, WS Fall and HH Wensink, PHYSICAL REVIEW LETTERS, 135, 268101 (2025). (DOI: 10.1103/3fxg- cbqk) (abstract)
Changes of optical properties of two carbonaceous nanoparticles upon their coalescence: Computations at the atomistic level, N Brosseau- Habert and F Miradji and M Devel and S Picaud, JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 346, 109592 (2025). (DOI: 10.1016/j.jqsrt.2025.109592) (abstract)
Comparative nanopatterning of single-component semiconductors using oblique argon cluster ion bombardment, NG Korobeishchikov and IV Nikolaev and PV Stishenko and MV Yakovleva, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 200, 110016 (2025). (DOI: 10.1016/j.mssp.2025.110016) (abstract)
AAVDP: Atomistic analyzer of virtual diffraction patterns from incident X-rays, neutrons, and electrons, Y Zhang and Z Liu and D Legut and R Zhang, COMPUTER PHYSICS COMMUNICATIONS, 317, 109845 (2025). (DOI: 10.1016/j.cpc.2025.109845) (abstract)
Enhanced high-temperature creep resistance in gradient nanograined Fe- Zr alloy via gradient Zr segregation stabilizing grain boundary, DQ Xu and ZF Huang and H Li and V Turlo and LK Xu and Q Shen and F Chen, MECHANICS OF MATERIALS, 211, 105513 (2025). (DOI: 10.1016/j.mechmat.2025.105513) (abstract)
Mechanistic insights into calcium-silicate-hydrate nucleation from molecular dynamics simulations, J López-Zorrilla and E Duque-Redondo and P Martin and JL Huang and XM Aretxabaleta and JJ Gaitero and H Manzano, CEMENT AND CONCRETE RESEARCH, 198, 107979 (2025). (DOI: 10.1016/j.cemconres.2025.107979) (abstract)
Investigation of thermal performance of the silica-aerogel/ paraffin cubic nanostructure at different copper oxide atomic ratios using molecular dynamics simulation, A Alizadeh and S Jafarmadar and M Khalilian and D Toghraie, CASE STUDIES IN THERMAL ENGINEERING, 76, 107265 (2025). (DOI: 10.1016/j.csite.2025.107265) (abstract)
Deformation modes of diamond using first-principles calculations: Uniform versus local deformation, T Fu and CY Li and H Hu and MY Duan and SY Weng and XH Peng, DIAMOND AND RELATED MATERIALS, 160, 113040 (2025). (DOI: 10.1016/j.diamond.2025.113040) (abstract)
Interfacial characteristics of FeNiCrCoMn/FeNiCr bimetallic explosive welding using molecular dynamics simulation, TTB Ngo and VT Nguyen and TH Fang, MATERIALS TODAY COMMUNICATIONS, 49, 114203 (2025). (DOI: 10.1016/j.mtcomm.2025.114203) (abstract)
Exploring conformational landscapes of two-dimensional macromolecules via well-tempered metadynamics, YY Zhao and K Zhou and Y Chen and YL Liu, EXTREME MECHANICS LETTERS, 81, 102421 (2025). (DOI: 10.1016/j.eml.2025.102421) (abstract)
Enhanced Mechanical Properties of 3D Printed Fiber Composites via Simultaneously Printing Short-Continuous Fibers in a Bi-Matrix Co- Extrusion Process, P Qu and XJ Li and H Kong and YH Lei and ZQ Liu and AF Guo and SQ Wang and G Liu and Y Wan and J Takahashi and GQ Fang and L Ding, POLYMER COMPOSITES (2025). (DOI: 10.1002/pc.70740) (abstract)
Molecular Dynamics Simulation of Texture Contact Friction Between Crystalline Silicon Layers for Application in Micro-Nano System Devices, JP Zhang and MH Tan and S Yuan and F Wang and Y Jia and XL Wang, MOLECULES, 31, 91 (2025). (DOI: 10.3390/molecules31010091) (abstract)
Atomistic Insights into the Molecular Interactions of Rod and Cluster Shaped CdS for Photocatalytic Water Splitting, A Assilbekova and I Irgibaeva and M Karibayev and A Amankeldiyeva and S Piskunov and N Almas and G Baisalova and A Aldongarov, MOLECULES, 31, 92 (2025). (DOI: 10.3390/molecules31010092) (abstract)
Inverse design of cellular structures with the targeted nonlinear mechanical response, S Nakarmi and NP Daphalapurkar and KS Lee and J Kim and JA Leiding and DM Dattelbaum and DJ Luscher, SCIENTIFIC REPORTS, 16, 3185 (2025). (DOI: 10.1038/s41598-025-33184-3) (abstract)
Emerging challenges from molecular dynamics calculations of PbZrO3 and their implications for the correct understanding of phase transitions and the electrocaloric effect, AV Motseyko and SA Guda and D Mukherjee and RG Burkovsky and NV Ter-Oganessian, PHYSICAL REVIEW B, 112, 214115 (2025). (DOI: 10.1103/yyg1-2662) (abstract)
Formation Mechanism of BN Flakes on MWCNTs, TS Liu and XY Yan and DG Hopkinson and CS Allen and BM Maciejewska and M Wilson and N Grobert, SMALL (2025). (DOI: 10.1002/smll.202505371) (abstract)
The structural response of network former mixing in barium borosilicate glasses: Part 1, M Brehl and BJA Moulton and W Xie and MR Cicconi and NS Tagiara and D Möncke and A Hajian and U Deisinger and A Roosen and U Schmid and EI Kamitsos and J Du and D de Ligny, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 109, e70459 (2025). (DOI: 10.1111/jace.70459) (abstract)
ReaxFF MD Investigation on the Effect of Microstructure on Polycrystalline Iron Oxidation, Y Chen and B Gu and B Wang, HIGH TEMPERATURE CORROSION OF MATERIALS, 103, 8 (2025). (DOI: 10.1007/s11085-025-10368-w) (abstract)
Deep learning potential molecular dynamics simulates the melting, elastic, and thermodynamic properties of the orthocarbonate Sr2CO4, GL An and T Song and ZS He and LL Wei and Y Guo and XW Sun, PHYSICAL REVIEW B, 112, 224317 (2025). (DOI: 10.1103/sj6h-c8qj) (abstract)
AuDiffusion: multi-agent controlled text-to-image generation with attention-enhanced mamba blocks, DZ An and WY Zhang and SC Zhang and J Lu, COMPLEX & INTELLIGENT SYSTEMS, 12, 78 (2025). (DOI: 10.1007/s40747-025-02211-1) (abstract)
Artificial intelligence and machine learning for phases and transitions in the Ising model: an overview, VK Babu and R Pandit, EUROPEAN PHYSICAL JOURNAL B, 98, 258 (2025). (DOI: 10.1140/epjb/s10051-025-01105-y) (abstract)
Coherent phonon tunneling-driven ultralow and non-monotonic thermal conductivity in quasi-0D Cs3Cu2I5, SX Tao and XY Ding and KY Yang and W Liu and N Li and XY Ding and XY Zhou and MQ He and Z Yang and XL Yang, APPLIED PHYSICS LETTERS, 127, 252201 (2025). (DOI: 10.1063/5.0301860) (abstract)
Accelerating the search for carbon cluster isomers via machine learning potential, HD Nguyen and PH Nguyen and GH Bach and OKT Nguyen, JOURNAL OF MOLECULAR MODELING, 32, 28 (2025). (DOI: 10.1007/s00894-025-06613-3) (abstract)
Prediction of miscibility in chlorinated polyethylene/poly(vinyl chloride) blends via atomistic molecular dynamics simulations, ZH Ma and X Li and HG Xu and JX Shen and J Liu, RSC ADVANCES, 16, 916-930 (2025). (DOI: 10.1039/d5ra09560c) (abstract)
The guide and focus of heat flow in nanoporous silicon membrane at room temperature: A molecular dynamics study, SN Hong and RJ Kim and UG Jong and JM Han and YS Pak and CJ Yu, APPLIED PHYSICS LETTERS, 127, 251906 (2025). (DOI: 10.1063/5.0302051) (abstract)
Stability of hydrogen-filled hexagonal ice under high pressure, QL Xue and K Mochizuki, JOURNAL OF CHEMICAL PHYSICS, 163, 234702 (2025). (DOI: 10.1063/5.0303895) (abstract)
Phase behavior of active particle-loaded vesicles, AD Chen and A Cacciuto, JOURNAL OF CHEMICAL PHYSICS, 163, 234901 (2025). (DOI: 10.1063/5.0299890) (abstract)
Coarse-grained simulations of pairs of polymer-grafted nanoparticles in implicit solvent, FFP Evaristo and LM Hall, JOURNAL OF CHEMICAL PHYSICS, 163, 234902 (2025). (DOI: 10.1063/5.0295866) (abstract)
Rectification of vibrational energy transfer in driven chiral molecules, JC Feng and E Abraham and JE Subotnik and A Nitzan, JOURNAL OF CHEMICAL PHYSICS, 163, 234110 (2025). (DOI: 10.1063/5.0299947) (abstract)
Bridging material models across scales: An integrated approach to equation of state and molecular dynamics modeling of copper, S Nikolov and KR Cochrane and N Modine and JH Carpenter, JOURNAL OF APPLIED PHYSICS, 138, 235901 (2025). (DOI: 10.1063/5.0299729) (abstract)
Computational investigation of structural fluctuations in barium silicate glass, C Han and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 109, e70481 (2025). (DOI: 10.1111/jace.70481) (abstract)
Multiscale Modeling Analysis of the Mechanical Behaviors and Failures of In Situ Particle Reinforced Titanium Matrix Composites Based on Microstructural Characteristics, XX Geng and KJ Li and ZY Liao and ZP Li and ZP Cai and Q Liu, MATERIALS, 19, 35 (2025). (DOI: 10.3390/ma19010035) (abstract)
A fast spectral sum-of-Gaussians method for electrostatic summation in quasi-2D systems, XZ Gao and SD Jiang and JY Liang and ZL Xu and Q Zhou, NUMERISCHE MATHEMATIK (2025). (DOI: 10.1007/s00211-025-01518-y) (abstract)
Linking Density and Nanoscale Crystallinity to Hydration in Nafion PEMFC Membranes: Insights From Experiment and Molecular Dynamics Simulations, M Jovanovic and N Bernhard and M Baldofski and M Rybicki and M Dasic and I Stankovic, SMALL STRUCTURES (2025). (DOI: 10.1002/sstr.202500573) (abstract)
Reactive Molecular Dynamics Simulations to Investigate Effects of Nanopores on Crosslinked Phenolic Resin Pyrolysis, U Nwankwo and CH Lam and HH Ruan, POLYMER ENGINEERING AND SCIENCE (2025). (DOI: 10.1002/pen.70321) (abstract)
Molecular dynamics simulation of ion implantation-assisted grinding of 4 H-SiC single-crystal, YB Wu and SJ Wu and DZ Wang and JP Chen and YR Song, ARCHIVES OF CIVIL AND MECHANICAL ENGINEERING, 26, 28 (2025). (DOI: 10.1007/s43452-025-01397-y) (abstract)
Spinodal decomposition at the interface between copper and silver, V Paidar and A Strakosová and J Drahokoupil and M Lebeda and J Karásek and P Lejcek, PHILOSOPHICAL MAGAZINE (2025). (DOI: 10.1080/14786435.2025.2604387) (abstract)
Wrinkled Janus SMoSe-XS2 (X = Mo, W) heterostructures: coupling mechanical flexibility with enhanced HER, JP Li and LQ Xiong, FRONTIERS IN CHEMISTRY, 13, 1720281 (2025). (DOI: 10.3389/fchem.2025.1720281) (abstract)
Lévy flights near the melting transition of graphene and silicene, R Hassan and JF Douglas and FW Starr, PHYSICAL REVIEW B, 112, 235422 (2025). (DOI: 10.1103/5pf8-wc8p) (abstract)
Diffusion of Nanorods with Various Lengths and Rigidities in Cross- Linked Networks, B Li and Pingcuozhuoga, POLYMERS, 18, 3 (2025). (DOI: 10.3390/polym18010003) (abstract)
Impact of spatial lesion symmetry on the structural response of hydroxylated B-DNA, B Noohi and M Zahedi, SCIENTIFIC REPORTS, 16, 2886 (2025). (DOI: 10.1038/s41598-025-32617-3) (abstract)
Probing the thermal decomposition mechanism of CF3SO2F by deep learning molecular dynamics, AY Wang and ZY Li and SB Ren and X Ke and XH Wan and R Han and XL Yan and W Wang and Y Zheng and YZ Guo and J Wang, COMMUNICATIONS CHEMISTRY, 9, 40 (2025). (DOI: 10.1038/s42004-025-01847-x) (abstract)
Molybdenum Monocrystalline Material for Ultraviolet Plasmonics, Z Liu and Y Shen and T Cui and X Zhen and T Liu and RZ Zhan and S Tang and Y Zhang and HJ Chen and L Shao and SZ Deng, LASER & PHOTONICS REVIEWS (2025). (DOI: 10.1002/lpor.202501089) (abstract)
Higher -Order Elastic and Thermal Stress Coefficients of β-HMX for High-Fidelity Continuum Models: A Neural Network Guide to Calibrating Thermoelasticity Data From Molecular Dynamics, NN Phan and T Sewell and JD Clayton and WC Sun, PROPELLANTS EXPLOSIVES PYROTECHNICS (2025). (DOI: 10.1002/prep.70087) (abstract)
Interfacial Cation Arrangement Controls Electrocatalytic Kinetics in CO2 Reduction, JMA Mcgregor and ZD Zhang and LM Canada and Y Dundar and Z Hammer and V Ganesan and JF Brennecke and J Resasco, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 48320-48330 (2025). (DOI: 10.1021/jacs.5c18127) (abstract)
Computational optimization of flotation time in Cu-Pb sulphide processing: A multi-algorithm analysis of kinetic models, A Abbaker and Y Cebeci and T Kilinç and S Simsek and M Seker and M Motasim and U Ölgen, CANADIAN JOURNAL OF CHEMICAL ENGINEERING (2025). (DOI: 10.1002/cjce.70224) (abstract)
Predicting the strength of microsilica lime stabilized sulfate sand using hybrid machine learning models optimized with sparrow search algorithm, SF Chen and BL Liu and HH Li and JJ Nan, SCIENTIFIC REPORTS, 15, 44118 (2025). (DOI: 10.1038/s41598-025-27974-y) (abstract)
Computational alchemy clarifies origins of alloy strengthening, AY Liang and N Bertin and XR Zhou and S Aubry and VV Bulatov, NPJ COMPUTATIONAL MATERIALS, 12, 44 (2025). (DOI: 10.1038/s41524-025-01910-0) (abstract)
Thermal dynamics and coalescence of Au144(SR)60 clusters from a machine-learned potential, MSA Hazer and S Malola and H Häkkinen, NATURE COMMUNICATIONS, 17, 971 (2025). (DOI: 10.1038/s41467-025-67700-w) (abstract)
Cation Disorder of Mg2SiO4 $\textMg_\mathbf2\textSiO_\mathbf4$ in Super-Earth Mantles, DH Zheng and YF Li and YH Peng and RS Gong and ZK Liu and J Deng, GEOPHYSICAL RESEARCH LETTERS, 52, e2025GL118419 (2025). (DOI: 10.1029/2025GL118419) (abstract)
Mercury's Hollows: A Potential Signature of Sulfur Exosphere-Subsurface Transport, S Verkercke and F Leblanc and JY Chaufray and MS Phillips and G Munaretto and E Caminiti and L Morrissey, GEOPHYSICAL RESEARCH LETTERS, 52, e2025GL118112 (2025). (DOI: 10.1029/2025GL118112) (abstract)
Oxygen-Plasma Defect Engineering of Epitaxial Graphene on 4H-SiC for Enhanced NO2 Sensing, XT Trinh and AT Nguyen and TTH Nguyen and TQ Dang and HD Tran and PT Nguyen and TM Dao and LH Truong and CQ Le and TT Pham and V Nguyen-Si and HT Ngo, ACS OMEGA, 10, 63213-63225 (2025). (DOI: 10.1021/acsomega.5c09420) (abstract)
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Defect Migration in Supercrystalline Nanocomposites, D Lapkin and C Yan and E Gursoy and H Sternlicht and A Plunkett and B Bor and YY Kim and D Assalauova and F Westermeier and M Sprung and T Krekeler and SS Rout and M Ritter and S Kulkarni and TF Keller and GA Schneider and GB Vonbun-Feldbauer and RH Meissner and A Stierle and IA Vartanyants and D Giuntini, ACS NANO, 19, 42881-42896 (2025). (DOI: 10.1021/acsnano.5c16138) (abstract)
Phase Behavior and Critical Properties of Long-Chain Alkane Confined in Shale Nanopores: A Gauge-Gibbs Monte Carlo Simulations Study, YF Li and J Yao and H Sun and YF Yang and JJ Zhong, LANGMUIR, 41, 34395-34411 (2025). (DOI: 10.1021/acs.langmuir.5c04740) (abstract)
Molecular Dynamics Simulation and Experimental Validation of Nanoscale Droplet Wetting and Anti-Icing Performance on OTS Self-Assembled Monolayers, JW Qin and WR Wang and SM Du and BC Liu and L Xie and P Brault, LANGMUIR, 41, 34322-34334 (2025). (DOI: 10.1021/acs.langmuir.5c04488) (abstract)
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Dynamical Behavior and Local Interactions in a Binary Mixture between Room-Temperature Ionic Liquid and Organic Solvent, M Armstrong and K Tashiro and M Jitvisate and S Rimjaem and P Nimmanpipug, ACS OMEGA, 10, 62477-62488 (2025). (DOI: 10.1021/acsomega.5c04701) (abstract)
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Poe2CLP: phrase-level attention and cross-modal semantic alignment for poem generate chinese landscape paintings, XL Peng and TY Sun and QY Hu and ZG Sun and N Xu and JY Peng, NPJ HERITAGE SCIENCE, 13, 656 (2025). (DOI: 10.1038/s40494-025-02238-0) (abstract)
The Coupling Influence of Load and Temperature on Boundary Friction of Fullerene Ball Nano-Additives, Y Rong and XR Geng and CY Sun and HL Hu and S Li and ZC Chen and WQ Lv, LUBRICANTS, 13, 547 (2025). (DOI: 10.3390/lubricants13120547) (abstract)
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Exploring the aluminium paradox in calcium-aluminosilicate-hydrate decalcification, Y Tao and YN Gao and MJA Qomi and RJM Pellenq and CS Poon, NATURE COMMUNICATIONS, 17, 962 (2025). (DOI: 10.1038/s41467-025-67686-5) (abstract)
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Efficient calculation of crystal-solution coexistence lines for aqueous electrolytes, PB Baron and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 163, 224117 (2025). (DOI: 10.1063/5.0304180) (abstract)
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Topology-Independent Water Extrusion from Hydrophobic Nanopores above 200 °C, C Gourmand and L Bartolome and E Amayuelas and N Verziaggi and S Meloni and Y Grosu, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 22599-22608 (2025). (DOI: 10.1021/acs.jpcc.5c06836) (abstract)
Impact of phase separation on the mechanical response of borosilicate glass: A hybrid Monte Carlo/molecular dynamics study, H Kim and S Yoshida and K Hayashi and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 109, e70449 (2025). (DOI: 10.1111/jace.70449) (abstract)
Phase behavior of a machine-learning potential trained on stress-strain curves: The case of superionic water ice, MMR Zavaroni and F Matusalem and OSC Macollunco and JP Leandro and CJ Ruestes and M de Koning, JOURNAL OF CHEMICAL PHYSICS, 163, 224507 (2025). (DOI: 10.1063/5.0300848) (abstract)
Reactive Glass-Metal Interaction under Ambient Conditions Enables Surface Modification of Gold Nano-Islands, S Haque and SR Keshri and G Gadudhula and K Chatterjee and S Majumdar and K Biswas and S Ganisetti and I Mandal and DA Basha and P Pal and PK Chowdhury and N Joshi and S Sappati and NN Gosvami and P Nukala and E Varrla and NMA Krishnan and AR Allu, ADVANCED FUNCTIONAL MATERIALS (2025). (DOI: 10.1002/adfm.202527669) (abstract)
A combined DFT and molecular dynamics-based study on structure and thermoelastic properties of carbonated-fluorapatites, A Roy and B Bhattacharya and B Kanungo and PK Patra, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 109, e70418 (2025). (DOI: 10.1111/jace.70418) (abstract)
Coarse-grained machine learning potential for mesoscale multilayered graphene, MQ Li and LF Wang and ZQ Zheng, NPJ COMPUTATIONAL MATERIALS, 11, 374 (2025). (DOI: 10.1038/s41524-025-01849-2) (abstract)
A Graph-Augmented Multi-Stage Transformer Model for Document Layout Understanding, A Arshad and M Moetesum and AU Hasan and F Shafait, INTERNATIONAL JOURNAL ON DOCUMENT ANALYSIS AND RECOGNITION (2025). (DOI: 10.1007/s10032-025-00566-2) (abstract)
Deep learning accelerated quantum transport simulations in nanoelectronics: from break junctions to field-effect transistors, JJ Zou and Z Zhouyin and DY Lin and YK Huang and LF Zhang and SM Hou and QQ Gu, NPJ COMPUTATIONAL MATERIALS, 11, 375 (2025). (DOI: 10.1038/s41524-025-01853-6) (abstract)
Mechanical and irradiation behavior of SiC polytypes: Atomistic insights on plastic deformation, damage resistance, and unified performance metric, SK Sahni and H Abdolvand and A Kona, CERAMICS INTERNATIONAL, 51, 64768-64783 (2025). (DOI: 10.1016/j.ceramint.2025.11.210) (abstract)
Why covalent organic frameworks grow twisted on graphite, V Lenzi and K Strutynski and M Melle-Franco, NATURE COMMUNICATIONS, 17, 876 (2025). (DOI: 10.1038/s41467-025-67598-4) (abstract)
Revealing the influence of temperature, pressure, and grain size on nitrogen diffusion and the strength of titanium: a molecular dynamics study, FS Farista and MA Pamungkas and J Syarif, MOLECULAR SIMULATION, 51, 1205-1219 (2025). (DOI: 10.1080/08927022.2025.2598346) (abstract)
Biomimetic Hierarchical Molecular Assembly of Silk-Hydroxyapatite Composites for Near-Native Bone Regeneration, YW Liu and S Yang and QY Wang and C Huang and ML Zhou and RX Xiao and HY Chen and YC Shan and J Ren and LT Cao and FY Li and SJ Ling and DS Ling, ADVANCED FUNCTIONAL MATERIALS (2025). (DOI: 10.1002/adfm.202524279) (abstract)
Machine Learning-Assisted Crystal Structure Prediction of Solid-State Electrolytes Reveals Superior Ionic Conductivity in Metastable Edge- Sharing Phases, JH Kim and JS Kim and YH Kim and B Jun and YJ Jang and SU Lee, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 47381-47391 (2025). (DOI: 10.1021/jacs.5c15665) (abstract)
Compression-Induced Lattice Tilting Quenches Ion Migration at Metal Halide Perovskite Grain Boundaries: A Machine Learning Molecular Dynamics Study, MR Samatov and DY Liu and ES Amirov and MA Bubnova and AE Abrameshin and AS Kramarenko and PA Troshin and WB Chu and HP Zhou and OV Prezhdo and AS Vasenko, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 13068-13074 (2025). (DOI: 10.1021/acs.jpclett.5c03637) (abstract)
Molecular Dynamics Study of Polymer Coiling in a Water-Organic Binary Solvent System, S Kawakami and R Sato and H Ejima and T Ujii and K Sato and T Ichiki and Y Shibuta, ACS OMEGA, 10, 62498-62505 (2025). (DOI: 10.1021/acsomega.5c05389) (abstract)
Molecular Dynamics for Nanoconfined Ion and Water Transport: Mechanisms and Applications in Functional Nanofluidic Devices, Y Chu and FL Liu and B Jian and YQ Hou and FW Huo, ACS APPLIED MATERIALS & INTERFACES, 17, 68841-68868 (2025). (DOI: 10.1021/acsami.5c15216) (abstract)
Polymer Chain Conformation Triggers Electro-osmotic Flow in Uncharged Nanochannels, XX Liu and ZX Li and A Yaroshchuk and WY Zhang and YQ Zhao and QW Wang and AS Abd-El-Aziz and CL Zhao, MACROMOLECULES, 58, 13491-13503 (2025). (DOI: 10.1021/acs.macromol.5c02010) (abstract)
Tucker Decomposition-Based Feature Selection and SSA-Optimized Multi- Kernel SVM for Transformer Fault Diagnosis, LP Wang and XL Liu, SENSORS, 25, 7547 (2025). (DOI: 10.3390/s25247547) (abstract)
Using swapping layers in molecular dynamics simulations to drive structural equilibration far below Tg, RB Stephens, PHYSICAL REVIEW E, 112, 065503 (2025). (DOI: 10.1103/5dtg- jjx9) (abstract)
Probing the Solvation Shells of Lithium Ions in Glyme-Based Electrolytes, V Bonilla and DG Kuroda, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 13248-13257 (2025). (DOI: 10.1021/acs.jpcb.5c06961) (abstract)
Bayesian Optimization of Grain-Boundary Segregation in High-Entropy Alloys, S Das and N Oyeniran and J Walter and A Gesch and CZ Hu, NPJ COMPUTATIONAL MATERIALS, 11, 371 (2025). (DOI: 10.1038/s41524-025-01850-9) (abstract)
Wettability of Kerogen in Shale Reservoirs by CO2/N2 Injection: Molecular Simulation of Temperature, Pressure, and Ion Effects, K Cheng and B Peng and M Arif and ZH Zhang and WF Lyu and W Jiang and XC Yang and HF Zhang, LANGMUIR, 41, 33788-33804 (2025). (DOI: 10.1021/acs.langmuir.5c03686) (abstract)
Polyimide Covalent-Organic Frameworks for Aqueous Actinide Sequestration: Combined Ab Initio and Molecular Dynamics Studies, H Brandt and R Stanton and M Cartier and DJ Trivedi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 12966-12972 (2025). (DOI: 10.1021/acs.jpclett.5c02772) (abstract)
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Role of Water Content in CO2-Anorthite Mineralization: Reactive Molecular Dynamics Simulations, J Zhou and LT Wang and J Lu and TY Jing and WT Zhao and DF Guo and MY Feng, ENERGY & FUELS, 39, 24255-24264 (2025). (DOI: 10.1021/acs.energyfuels.5c04370) (abstract)
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Unveiling the Amorphous Ice Layer during Premelting Using AFM Integrating Machine Learning, BZ Tang and CH Lo and TC Liang and JN Hong and M Qin and YZ Song and DY Cao and Y Jiang and LM Xu, PHYSICAL REVIEW X, 15, 041048 (2025). (DOI: 10.1103/9fzf-y9n9) (abstract)
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Molecular Simulation of Hydrogen Systems: From Properties and Methods to Applications and Future Directions, A Rahbari and TH Chakrapani and F Shuang and P Krokidas and P Habibi and VJ Lagerweij and M Ramdin and TJH Vlugt and H Hajibeygi and P Dey and IN Tsimpanogiannis and OA Moultos, CHEMICAL REVIEWS, 125, 11878-12029 (2025). (DOI: 10.1021/acs.chemrev.5c00617) (abstract)
How Grafting Density Shapes Analyte Adsorption in HILIC Chromatography: Nonmonotonic Trend Revealed by Umbrella Sampling Simulations, CZ Li and SH Ge and Y Zhu and SL Liu, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 13315-13324 (2025). (DOI: 10.1021/acs.jpcb.5c06584) (abstract)
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A generative diffusion model for amorphous materials, K Yang and D Schwalbe-Koda, NPJ COMPUTATIONAL MATERIALS, 12, 29 (2025). (DOI: 10.1038/s41524-025-01901-1) (abstract)
Conformational Behavior of a Single Polymer Chain with Polar Groups under Stretching in аn Electric Field, TY Merzliakova and YD Gordievskaya and EY Kramarenko, POLYMER SCIENCE SERIES A, 67, 8 (2025). (DOI: 10.1134/S0965545X25600942) (abstract)
The Realization of Synergistic Strength-Plasticity Effect for NiAl Nanocrystal by Modulating Twin and Grain Boundary, XZ Tang and YC Liang and YW Pu and Y Zhou and SC Zhou and Q Chen and LL Zhou and Z Tian, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 13039-13052 (2025). (DOI: 10.1021/acs.jpcb.5c07069) (abstract)
SMC-X: A Distributed, Scalable Monte Carlo Simulation Method for Chemically Complex Alloys, XL Liu and K Yang and FL Zhou and PX Xu, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 12784-12795 (2025). (DOI: 10.1021/acs.jctc.5c01614) (abstract)
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Atomic Damage Characterization for Amorphous Silicon Particles of Lithium-Ion Batteries under Potentiostatic/Galvanostatic Cycling: Reactive Force-Field Simulations and Experimental Validation, N Liu and XL Chen and H Zhao and Y Li and K Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 22297-22310 (2025). (DOI: 10.1021/acs.jpcc.5c07582) (abstract)
Stationary Atoms in Liquid Metals and Their Role in Solidification Mechanisms, C Leist and S Ghaderzadeh and EC Kohlrausch and J Biskupek and LT Norman and I Popov and JA Fernandes and U Kaiser and E Besley and AN Khlobystov, ACS NANO, 19, 42002-42012 (2025). (DOI: 10.1021/acsnano.5c08201) (abstract)
Structural Evolution of Rutile TiO2(110)-(1 x 2) Reconstruction Driven by Oxygen-Promoted Titanium Migration, LX Chen and ML Ma and BW Chen and Y Jiang and WT Yuan and ZK Han and SV Levchenko and Y Wang, PHYSICAL REVIEW LETTERS, 135, 246201 (2025). (DOI: 10.1103/tybj-45th) (abstract)
Combined interatomic potential and electronic structure investigation of the cubic phases of the Am-O system, B Labonne and C Guéneau and M Bertolus, PHYSICAL REVIEW MATERIALS, 9, 123803 (2025). (DOI: 10.1103/qx3v-m636) (abstract)
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Probing the ideal limit of interfacial thermal conductance in two- dimensional van der Waals heterostructures, T Liang and K Xu and PH Ying and WW Jiang and M Han and X Wu and WE Ouyang and YM Yao and XL Zeng and ZQ Ye and ZY Fan and JB Xu, NPJ COMPUTATIONAL MATERIALS, 12, 11 (2025). (DOI: 10.1038/s41524-025-01885-y) (abstract)
A molecular dynamics study on the impact of isomorphic substitution on the interaction between illite and colloidal alumina in laterite, J Yan and DY Wu and ZP Qin and J Wang and WZ He and QL Zhu and Y Tian, CLAY MINERALS, 60, 336-349 (2025). (DOI: 10.1180/clm.2025.10020) (abstract)
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P4IRS: An intermediate representation and compiler for parallel and performance-portable particle simulations, RRL Machado and J Eitzinger and H Köstler, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS (2025). (DOI: 10.1177/10943420251405928) (abstract)
Tuning Protein-Nanoparticle Interfacial Interactions via Zwitterionic Surface Functionalization: A Molecular Dynamics Study of HSA Adsorption on Dendrimer-Coated Carbon Quantum Dots, P Wolski and C Oostenbrink and T Panczyk, BIOMACROMOLECULES, 26, 8430-8441 (2025). (DOI: 10.1021/acs.biomac.5c01178) (abstract)
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Evaluating Fuel Properties of SAF Blends: From Component-Based Estimation to Molecular Dynamics, F Batool and V Vasilyev and JM Wang and F Wang, ENERGIES, 18, 6401 (2025). (DOI: 10.3390/en18246401) (abstract)
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Balancing affinity and confinement: Structural tuning of MOFs for synergistic hydrogen isotope sieving, W Zhuang and WH Lu and CC Li and ZY Huang and Z Zhao and SL Wang and DQ Yuan and YL Li and T Jin, JOURNAL OF CHEMICAL PHYSICS, 163, 214709 (2025). (DOI: 10.1063/5.0299195) (abstract)
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Dynamics of gold nanocluster on MgO surface with F-center defect and its implication for CO oxidation, V Tiwari and Dhananjay and T Karmakar, JOURNAL OF CHEMICAL PHYSICS, 163, 214715 (2025). (DOI: 10.1063/5.0287822) (abstract)
Electronic Excitation-Driven β-Ga2O3 Metastability Transformation and Self-Organization Mechanism: β→κ/γ/δ Phases, XQ Han and YL Li and ML Crespillo and E Zarkadoula and Y Liu and WX Mu and SJ Zhao and P Liu, ADVANCED MATERIALS (2025). (DOI: 10.1002/adma.202519259) (abstract)
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Interacting filaments drive vesicle morphogenesis, CY Zhang and GJ Zou and YX Fang and HJ Gao and X Yi, NATURE COMMUNICATIONS, 17, 78 (2025). (DOI: 10.1038/s41467-025-66750-4) (abstract)
Ultralow Lattice Thermal Conductivity Induced by Unique Hierarchical Rotational Dynamics in Lightweight Cyanide-Bridged Framework Materials, ZY Tang and XX Wang and J Li and CY He and MX Chen and C Tang and T Ouyang, ADVANCED FUNCTIONAL MATERIALS (2025). (DOI: 10.1002/adfm.202526344) (abstract)
Multi-phase dataset for bulk Ti and the Ti-6Al-4V alloy, CS Allen and AP Bartok, SCIENTIFIC DATA, 12, 1925 (2025). (DOI: 10.1038/s41597-025-05302-3) (abstract)
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Atmosphere-Regulated Conversion of Perhydropolysilazane (PHPS): Controlling Si-O-N Composition and Unveiling Atomistic Mechanisms, DY Hou and JL Chen and YZ Li and PF Li and ZB Zhang and J Jiang, ACS APPLIED MATERIALS & INTERFACES, 17, 68457-68472 (2025). (DOI: 10.1021/acsami.5c19276) (abstract)
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Nanoscale ductility in c-plane Al2O3: Dislocation and twinning mechanisms via nanoindentation and molecular dynamics, QQ Xu and I Goda and A Zaborowska and K Mulewska and W Chrominski and D Kalita and L Kurpaska and C Fusco and F Rovaris and WY Huo, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 109, e70420 (2025). (DOI: 10.1111/jace.70420) (abstract)
The evolution of MOF discovery for CO2 capture: From high-throughput screening to AI design and automated laboratories, Y Qiu and L Wang and C Liu and X Zhang and Y Tian and Z Zhou, MATERIALS TODAY, 91, 103-123 (2025). (DOI: 10.1016/j.mattod.2025.10.017) (abstract)
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A High-Crystallinity Transparent Glass-Ceramic Enables Encapsulant- Free, High Quantum Efficiency NIR-II Miniature Light Source, P Zhang and XY Liu and Y Ji and B Zhou and WC Wang and QY Zhang, ADVANCED FUNCTIONAL MATERIALS (2025). (DOI: 10.1002/adfm.202530116) (abstract)
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Capturing Dynamic Core Reconstruction and Ligand Desorption of Atomically Precise Ag Nanoclusters with Machine Learning Force Field, F Sun and Q Tang, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 46279-46290 (2025). (DOI: 10.1021/jacs.5c15207) (abstract)
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Atomistic Insights into Cu/Amorphous-TaxN Interfacial Adhesion via Machine Learning Interatomic Potentials: Effects of Stoichiometry and Interface Construction, JM Choi and J Kim and JH Lee and WJ Son and S Han, ACS APPLIED ELECTRONIC MATERIALS, 7, 11165-11179 (2025). (DOI: 10.1021/acsaelm.5c02157) (abstract)
Temperature and composition effects on the structure and mechanical behavior of V-Al metallic glasses, N Amigo, JOURNAL OF MOLECULAR MODELING, 32, 1 (2025). (DOI: 10.1007/s00894-025-06595-2) (abstract)
Dynamic preventive maintenance model for offshore wind turbine bearings based on remaining useful life prediction, YH Du and XL Geng and QC Zhou and S Cheng and HL Zhang, SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS, 84, 104750 (2025). (DOI: 10.1016/j.seta.2025.104750) (abstract)
Graphene Structure Modification under Tritium Exposure: 3H Chemisorption Dominates over Defect Formation by β- Radiation, A Becker and G Zeller and H Lippold and I Eren and LR Muller and P Chekhonin and AB Kuc and M Schlosser and C Fischer, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 21995-22005 (2025). (DOI: 10.1021/acs.jpcc.5c04255) (abstract)
Conducting Salts Govern Thermal Boundary Conductance across Solid Electrode/Organic Liquid Electrolyte Interfaces in Lithium-Ion Batteries, CJ Dionne and PE Hopkins and A Bose and A Giri, ACS NANO, 19, 41595-41604 (2025). (DOI: 10.1021/acsnano.5c13221) (abstract)
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A Holey 2D MoS2-Based Membrane with Mo-Rich Edges for Water Desalination, B Mondal and S Rathnakumaran and A Chakraborty and P Chettiyankandy and P Srikrishnarka and MR Islam and JS Kumar and R Kumar and S Bose and S Kunnikuruvan and T Pradeep, ACS APPLIED NANO MATERIALS, 8, 23814-23823 (2025). (DOI: 10.1021/acsanm.5c05244) (abstract)
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Anomalous rotational-symmetry breaking in proton arrangement of surface-confined cyclic hydrogen bonds revealed by atomic force spectroscopy, F Gao and CL Yang and YH Lyu and LH Zhang and P Cheng and L Chen and EG Wang and S Klyatskaya and C Zhang and M Ruben and S Meng and KH Wu and YQ Zhang, NATURE COMMUNICATIONS, 17, 153 (2025). (DOI: 10.1038/s41467-025-66848-9) (abstract)
Atomistic study on the effects of short-range order on the creep behavior of TiVTaNb refractory high-entropy alloy at high temperature, ZA Zhang and YK Dou and XF He and YP Zhao and WJ Jiang and W Yang, ACTA MECHANICA SINICA, 41, 124478 (2025). (DOI: 10.1007/s10409-024-24478-x) (abstract)
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Development and transferability of neural-network models for plasma- surface interactions, JS Draney and AZ Panagiotopoulos and DB Graves, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 43, 063002 (2025). (DOI: 10.1116/6.0004843) (abstract)
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LucidDreamer: Domain-Free Generation of 3D Gaussian Splatting Scenes, J Chung and S Lee and H Nam and J Lee and KM Lee, IEEE TRANSACTIONS ON VISUALIZATION AND COMPUTER GRAPHICS, 31, 10640-10651 (2025). (DOI: 10.1109/TVCG.2025.3611489) (abstract)
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Molecular Dynamics Simulation of Nanostructure Formation in Amorphous SiO2 by High-Energy Irradiation, S Otsuka and Y Sasajima and N Ishikawa, ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 14, 124003 (2025). (DOI: 10.1149/2162-8777/ae27ff) (abstract)
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Revisiting the mechanisms of thermal transport in vacancy-defective silicon, XY Zhu and J Yang and J Shiomi and C Shao, PHYSICAL REVIEW B, 112, 214313 (2025). (DOI: 10.1103/fl1h-kbv3) (abstract)
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Unveiling the structure and interactions of silicene grown on MoS2: insights from hybrid molecular dynamics simulations, AM Barboza and LCR Aliaga and DF de Faria and IN Bastos, ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 81, 533-539 (2025). (DOI: 10.1107/S2052520625009187) (abstract)
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Effect of Crystal Structure Anisotropy on the Corrosion Characteristics of Metals in Liquid Lead: A Molecular Dynamics Simulation Study, N Liang and B Long and ZS Ruan and XG Fu and XS Zhang and YJ He and SH Lu and LZ Chen, MATERIALS, 18, 5396 (2025). (DOI: 10.3390/ma18235396) (abstract)
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Multi-parameter coupling molecular dynamics investigation of crystal growth and defect formation in InxGa1-xN Films, YS Wu and X Gong and CP Chen and JH Li, MATERIALS TODAY COMMUNICATIONS, 49, 114420 (2025). (DOI: 10.1016/j.mtcomm.2025.114420) (abstract)
Unveiling the Unique Reinforcement Mechanisms of Coiled Carbon Nanotubes and Their Hydrogenated Counterparts in Asphalt Modification, FH Nie and H Lin and X Su and K Ou and YF Chen, NANOMATERIALS, 15, 1805 (2025). (DOI: 10.3390/nano15231805) (abstract)
An atomic cluster expansion (ACE) potential for water under extreme conditions, JT Willman and R Perriot and C Ticknor, JOURNAL OF CHEMICAL PHYSICS, 163, 204306 (2025). (DOI: 10.1063/5.0293523) (abstract)
Simulating plastic ice VII with the data-driven many-body MB-pol potential, FG Mattioli and XY Zhu and F Paesani and LE Bove and J Russo and F Sciortino, JOURNAL OF CHEMICAL PHYSICS, 163, 204501 (2025). (DOI: 10.1063/5.0296428) (abstract)
Origin of normal stress difference in consolidating strong depletion gels, YAG Man and DS Dagur and S Roy, JOURNAL OF CHEMICAL PHYSICS, 163, 204901 (2025). (DOI: 10.1063/5.0302516) (abstract)
Thermo-mechanical coupling in high-speed RDX collisions: How plasticity triggers hotspot formation, SY Wang and JQ Hu and L Yu and HJ Song and LH Liang, JOURNAL OF APPLIED PHYSICS, 138, 205104 (2025). (DOI: 10.1063/5.0296358) (abstract)
Machine learning interatomic potential for predicting the thermal properties of uranium nitride, BH Chen and ZL Hua and JK Watkins and L Malakkal and M Khafizov and DH Hurley and MM Jin, JOURNAL OF APPLIED PHYSICS, 138, 205102 (2025). (DOI: 10.1063/5.0294389) (abstract)
Computational Study of the Adhesion and Friction Behavior of Cross- Linked Polymer Networks, A Kumar and MK Maurya and MK Singh, LANGMUIR, 41, 32560-32568 (2025). (DOI: 10.1021/acs.langmuir.5c04394) (abstract)
Magnetorheological Fluid Based on Carbonyl Iron Particles Surface- Modified with Hydroxyapatite: Dual Optimization of Rheological Performance and Sedimentation Stability, DL Liu and TX Du and N Ma and D Qin and P Yan and XF Dong, ACS APPLIED MATERIALS & INTERFACES, 17, 67374-67384 (2025). (DOI: 10.1021/acsami.5c19145) (abstract)
Interpretation of residual gravity anomalies caused by simple geometrical shapes using the improved Grey Wolf Optimisation algorithm, M Ahmadi and AA Dehkharghani and AN Kalateh, BULLETIN OF GEOPHYSICS AND OCEANOGRAPHY, 66, 427-446 (2025). (DOI: 10.4430/bgo00499) (abstract)
Imagest: a style conditioned art painting synthesis and generation networks, JH Hu and PB Zhou and J Gao and YH Zhang and GH Geng and MQ Zhou, NPJ HERITAGE SCIENCE, 13, 613 (2025). (DOI: 10.1038/s40494-025-02167-y) (abstract)
Medium-range order structures with 15-atoms cluster as building units in germanium nanoparticle film, C Li and F Zhou and XX Sun and F Li and G Liu and ZL Yu and L Lang and ZW Xu and JY Tao and JJ Zhang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 39, 8938-8947 (2025). (DOI: 10.1016/j.jmrt.2025.11.237) (abstract)
Enhanced helium irradiation resistance in Cr-doped TiVTa refractory multi-principal element alloys via integrated multiscale modeling and experiment, DH Hong and ZR Zhang and SQ Lu and S Li and BN Zhu and LH Zhang and YC Ye and SX Bai, JOURNAL OF ALLOYS AND COMPOUNDS, 1048, 185296 (2025). (DOI: 10.1016/j.jallcom.2025.185296) (abstract)
The key role of the dynamics and flexibility of proteins in functional mechanisms: How computational methods can contribute to their identification, RLF Lin and A Bellaiche and C Etchebest, BIOCHIMIE, 239, 8-26 (2025). (DOI: 10.1016/j.biochi.2025.10.007) (abstract)
Are Foundational Atomistic Models Reliable for Finite-Temperature Molecular Dynamics?, DN Li and JY Yang and XK Chen and LT Yu and S Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 21538-21544 (2025). (DOI: 10.1021/acs.jpcc.5c07541) (abstract)
Molecular dynamics study of structural, lattice and mechanical deformation characteristics in a hybrid AA5052 alloy, DN Trong and S Talu, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 39 (2025). (DOI: 10.1142/S0217979225502911) (abstract)
Electrochemical potential-driven water dynamics control CO2 electroreduction at the Ag/H2O interface, XW Tian and AT Gardini and U Raucci and H Xiao and YQ Zhuo and M Parrinello, NATURE COMMUNICATIONS, 16, 10636 (2025). (DOI: 10.1038/s41467-025-65630-1) (abstract)
Competing quantum tunneling processes of heavy and light particles in isocyanic acid radical anions, JJ Tang and WB Fan and LA Wang and X Jiang and BB Sun and YY Zhou and W Fang and XQ Zeng and MF Zhou, NATURE COMMUNICATIONS, 16, 10687 (2025). (DOI: 10.1038/s41467-025-65720-0) (abstract)
PET-MAD as a lightweight universal interatomic potential for advanced materials modeling, A Mazitov and F Bigi and M Kellner and P Pegolo and D Tisi and G Fraux and S Pozdnyakov and P Loche and M Ceriotti, NATURE COMMUNICATIONS, 16, 10653 (2025). (DOI: 10.1038/s41467-025-65662-7) (abstract)
Grain boundary metastability controls irradiation resistance in nanocrystalline metals, O El-Atwani and AK Barnett and E Martínez and J Han and AC Leff and CY Hung and JE Nathaniel and SC He and EH Mang and LM Woryk and K Hattar and BP Uberuaga and DJ Srolovitz and ML Falk and J Marian and ML Taheri, MATERIALS & DESIGN, 260, 115038 (2025). (DOI: 10.1016/j.matdes.2025.115038) (abstract)
Mechanism of barium fluoride with electroplasticity: multiscale insights, GY Du and XJ Yang and JY Deng and MZ Li and YK Wang and T Yao and BH Cheng, MATERIALS & DESIGN, 260, 115214 (2025). (DOI: 10.1016/j.matdes.2025.115214) (abstract)
Study on the generation law of products during heavy oil pyrolysis and gasification process, Y Han and JJ Shan and JL Xu and QF Liang and ZH Dai and FC Wang, PETROLEUM SCIENCE AND TECHNOLOGY (2025). (DOI: 10.1080/10916466.2025.2594722) (abstract)
Molecular Mechanism of Si/Al Ratios and Pore Structures Governing Efficient H2O Removal in CO2 Conversion Reactions via ZSM-5 Membranes, SR Wu and J Ding and SW Deng and JG Wang, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 23672-23684 (2025). (DOI: 10.1021/acs.iecr.5c03940) (abstract)
Enabling efficient electron injection in stretchable OLED, W Liu and C Zhang and ZM Zhang and Y Li and S Wai and A Vriza and YH Dai and GN Wang and YF Wang and BT Diroll and NS Shan and SS Li and D Chen and PJ Guo and CH Zhu and J Xu and JJ de Pablo and SH Wang, NATURE MATERIALS (2025). (DOI: 10.1038/s41563-025-02419-z) (abstract)
Tailoring Heat Transfer at Silica-Water Interfaces via Hydroxyl and Methyl Surface Groups, V Mandrolko and K Termentzidis and D Lacroix and M Isaiev, LANGMUIR, 41, 32683-32701 (2025). (DOI: 10.1021/acs.langmuir.5c04637) (abstract)
GridFF: Efficient Simulation of Organic Molecules on Rigid Substrates, I Mal and M Kocí and P Nicolini and P Hapala, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 12214-12226 (2025). (DOI: 10.1021/acs.jctc.5c01223) (abstract)
Thermal Switching in a Ferrocenyl Nanojunction Is Observed in All-Atom Simulations, XF Wei and A Popov and R Hernandez, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 12521-12530 (2025). (DOI: 10.1021/acs.jpclett.5c02789) (abstract)
Chain ends excite polymer cooperative motion, QY Xu and ZH Wu and K Randazzo and WS Xu and BK Zhang and RD Priestley and B Zuo, SCIENCE ADVANCES, 11, eaea0786 (2025). (DOI: 10.1126/sciadv.aea0786) (abstract)
Toward AI ecosystems for electrolyte and interface engineering in solid-state batteries, ZL Wang and WG Zeier and FQ You, SCIENCE ADVANCES, 11, eaea0638 (2025). (DOI: 10.1126/sciadv.aea0638) (abstract)
Adsorption-enhanced carbon membranes derived from copolyimide for ultrafast subangstrom discriminating CO2 separation, KF Wang and ZT Zhu and YQ Liu and WR Zheng and ZY Yuan and ZH Lin and R Semiat and L Shao and XZ He, SCIENCE ADVANCES, 11, eadv8650 (2025). (DOI: 10.1126/sciadv.adv8650) (abstract)
High strain rate deformation mechanisms in fcc alloys as a function of load triaxiality, CY Li and S Mishra and E Holbrook and C Ezenwata and A Strachan, PHYSICAL REVIEW MATERIALS, 9, 113604 (2025). (DOI: 10.1103/ljzt-x6k4) (abstract)
Chiral Recognition Mechanism of 2,13-Bis(hydroxymethyl)-7thiaheterohelicene on Ag(111) Investigated by STM and MD Simulation, CQ Ye and T Hattori and Y Hamamoto and P Krukowski and A Saito and H Osuga and Y Morikawa and Y Kuwahara, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 26, 11458 (2025). (DOI: 10.3390/ijms262311458) (abstract)
Surface-induced melting and structural evolution of Fe2O3 nanoparticles: Insight from molecular dynamics simulation, RB Zeng and H Ding and ZJ Shen and QF Liang and HF Liu, CHEMICAL ENGINEERING JOURNAL, 526, 171094 (2025). (DOI: 10.1016/j.cej.2025.171094) (abstract)
Observation of a low energy nuclear recoil peak in the neutron calibration data of an Al2O3 crystal in CRESST-III, G Angloher and F Casadei and E Cipelli and L Canonica and F Dominsky and D Hauff and A Langenkämper and M Mancuso and B Mauri and C Moore and F Petricca and F Pröbst and K Schäffner and M Stahlberg and L Stodolsky and M Zanirato and A Bento and S Di Lorenzo and D Fuchs and PV Guillaumon and V Zema and J Burkhart and S Fichtinger and VM Ghete and H Kluck and V Mokina and S Banik and L Einfalt and F Reindl and J Schieck and C Schwertner and D Valdenaire and A Bertolini and L Burmeister and E Fascione and P Murali and B von Krosigk and R Breier and M Jeskovsky and P Povinec and C Bucci and P Gorla and M Olmi and F Pucci and C Pagliarone and L Pattavina and J Dohm and J Jochum and C Strandhagen and I Usherov and FV Feilitzsch and M Kaznacheeva and T Ortmann and W Potzel and J Rothe and S Schönert and R Strauss and A Erb and H Kraus and M Macko and V Palusovà, PHYSICAL REVIEW D, 112, 102008 (2025). (DOI: 10.1103/bb31-pgzg) (abstract)
Mesoscale Analysis of Coupled Deformation-Hydration Behaviors of Unsaturated Clay Accounting for Atomistic-scale Interactions, GY Zhou and ZH Shi and JG Qian, COMPUTERS AND GEOTECHNICS, 187, 107489 (2025). (DOI: 10.1016/j.compgeo.2025.107489) (abstract)
Regulating gradient heterogeneous structure in additive manufactured 316 L stainless steel for optimizing mechanical properties, J Zhang and JP Sun and Y Han and MK Jiang and J Han and GS Wu, MATERIALS CHARACTERIZATION, 229, 115569 (2025). (DOI: 10.1016/j.matchar.2025.115569) (abstract)
River-like dislocation channel unleashes high tensile ductility in as- cast refractory multi-principal element alloys, DC Cui and BJ Guo and B Xiao and QF Wu and ZJ Wang and JJ Li and L Wang and JJ Kai and QM Wei and JC Wang and F He, INTERNATIONAL JOURNAL OF PLASTICITY, 194, 104497 (2025). (DOI: 10.1016/j.ijplas.2025.104497) (abstract)
Thorough characterizations of velocity-dependent deformation patterns of c-plane single crystal gallium nitride in nanoscratching, YP Wang and YY Zhang and SP Tan and CM Ke and YQ Wu and XP Xu, CERAMICS INTERNATIONAL, 51, 55593-55602 (2025). (DOI: 10.1016/j.ceramint.2025.09.280) (abstract)
A study on the recrystallization and defect healing of silicon under rapid thermal annealing, YF Li and Z Li and LC Zhang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 39, 7626-7639 (2025). (DOI: 10.1016/j.jmrt.2025.11.116) (abstract)
Structural, Dynamical, and Rheological Properties of KCl-Water Systems Across Varying Concentrations, Khushika and Aashima and PK Jana, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 12756-12773 (2025). (DOI: 10.1021/acs.jpcb.5c04671) (abstract)
Effects of Temperature and Methane Adsorption on the Free Energy Profiles of Soft Porous Coordination Polymers, JE Carpenter and YJ Colon, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 23422-23432 (2025). (DOI: 10.1021/acs.iecr.5c03480) (abstract)
Motility-Induced Phase Separation Is Maxwell-like Fluid with an Extended and Nonmonotonic Crossover, J Martin-Roca and K Thijssen and T Shendruk and A Cacciuto and C Valeriani, PHYSICAL REVIEW LETTERS, 135, 228301 (2025). (DOI: 10.1103/13q9-xp1q) (abstract)
Picosecond-scale heterogeneous melting of metals at extreme non- equilibrium states, QY Zeng and XX Yu and B Chen and S Zhang and KG Chen and DD Kang and JY Dai, NATURE COMMUNICATIONS, 16, 10464 (2025). (DOI: 10.1038/s41467-025-65485-6) (abstract)
Achieving superior radiation tolerance in ceramics via in-situ defect recombination, CP Quan and QQ Fu and RZ Qiu and GL Zhao and C Xu, NATURE COMMUNICATIONS, 16, 10502 (2025). (DOI: 10.1038/s41467-025-65545-x) (abstract)
Molecular dynamics simulation of nanocutting mechanisms in NiTi shape memory alloys: influence of crystal orientation on machining behavior, P Zhang and GH Li and XM Jiang and Y Yu, JOURNAL OF THE BRAZILIAN SOCIETY OF MECHANICAL SCIENCES AND ENGINEERING, 48, 12 (2025). (DOI: 10.1007/s40430-025-06004-y) (abstract)
Hierarchical ground-state crystals underlying Hertzian quasicrystals, Y Li and YW Wang and YK Geng and WY Liu and FF Ye and JZY Chen, NATURE COMMUNICATIONS, 16, 11269 (2025). (DOI: 10.1038/s41467-025-66158-0) (abstract)
Alloying process of Mg-La in NaCl-KCl-MgCl2-LaCl3 melts, J Zhao and ZT Song and GM Lu, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 35, 3919-3932 (2025). (DOI: 10.1016/S1003-6326(25)66921-4) (abstract)
The Impact of Structural Units on Copper Grain Boundary-Dislocation Interactions, K Wang and YS Xu and LC Xu and WG Zhang and JQ Xu, METALS, 15, 1291 (2025). (DOI: 10.3390/met15121291) (abstract)
Slow relaxation and landscape-driven dynamics in viscous ripening foams, A Thirumalaiswamy and C Rodríguez-Cruz and RA Riggleman and JC Crocker, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2518994122 (2025). (DOI: 10.1073/pnas.2518994122) (abstract)
Substantial planar plastic anisotropy in inorganic Mg3Bi2 single crystals, TY Zhang and J Yan and J Ke and P Zhao and YX Zhou and YF Zhou and S Ye and Y Xu and BP Ma and SH Chen and JX Cheng and JH Chen and ZY Yao and J Zhang and F Cao and LJ Zhang and J Mao and YH Fu and Q Zhang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2516449122 (2025). (DOI: 10.1073/pnas.2516449122) (abstract)
Proteome-wide model for human disease genetics, R Orenbuch and CA Shearer and AW Kollasch and AD Spinner and T Hopf and L van Niekerk and D Franceschi and M Dias and J Frazer and DS Marks, NATURE GENETICS, 57 (2025). (DOI: 10.1038/s41588-025-02400-1) (abstract)
Electronic Properties of SO2 in Aqueous Nanodroplets from Machine Learning Molecular Dynamics and Electron Propagator Theory, M de la Puente and D Laage and BC Cabral, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 11414-11423 (2025). (DOI: 10.1021/acs.jpca.5c07004) (abstract)
Principal Component Analysis of Molecular Dynamic Trajectories: Concepts, Tools, and Applications, D Roccatano, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 15, e70060 (2025). (DOI: 10.1002/wcms.70060) (abstract)
Dislocation-driven growth of single-crystal metal foils with high-index facets, KQ Ji and LP Ma and Y Xiang and DD Zhao and X Kong and MP Shang and ZF Shi and L Lin and WC Ren, NATURE COMMUNICATIONS, 16, 10374 (2025). (DOI: 10.1038/s41467-025-65372-0) (abstract)
Climate science data can be compressed efficiently by dual-stage extreme compression with a variational auto-encoder transformer, T Han and ZH Chen and S Guo and WH Xu and WL Ouyang and L Bai, COMMUNICATIONS EARTH & ENVIRONMENT, 6, 955 (2025). (DOI: 10.1038/s43247-025-02903-z) (abstract)
Spontaneous damage annealing reactions as a possible source of low energy excess in semiconductor detectors, K Nordlund and FH Kong and F Djurabekova and M Heikinheimo and K Tuominen and A Kuronen and N Mirabolfathi, PHYSICAL REVIEW MATERIALS, 9, 113603 (2025). (DOI: 10.1103/p7s5-4qjw) (abstract)
Effect of MgO/CaO on structure and Young's modulus of CMAS glasses: Experiments and molecular dynamics simulations, PF Xu and ZY Kang and WK Gao and L Liu and LL Zhang and Y Cao and J Li and JB Si and SF Shen and JF Kang, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 109, e70409 (2025). (DOI: 10.1111/jace.70409) (abstract)
Interlayer Electron Redistribution Engineering for Ultralow Friction in 2D Electrides, JC Qi and G Materzanini and G Rignanese and MC Righi and JJ Wang, ADVANCED FUNCTIONAL MATERIALS (2025). (DOI: 10.1002/adfm.202525865) (abstract)
A machine-learning interatomic potential for Si-C-N-H with application to polymer-to-ceramic processing of polysilazanes, S Haseen and P Kroll, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 109, e70392 (2025). (DOI: 10.1111/jace.70392) (abstract)
Particle Size-Dependent Mechanical Behaviors of Disordered Copper Nanoparticle Assemblies: A Molecular Dynamics Study, JJ Bian and L Yang, CRYSTALS, 15, 1007 (2025). (DOI: 10.3390/cryst15121007) (abstract)
Gene loci fluctuations reveal bacterial chromosome dynamical organization, G Bajpai and S Safran and J Stavans and R Arbel-Goren, COMMUNICATIONS BIOLOGY, 8, 1803 (2025). (DOI: 10.1038/s42003-025-09200-7) (abstract)
Conformational, Mechanical, and Ring-Sliding Properties of c2Daisy Chain Network Thin Films under Biaxial Deformation, Y Wang and GQ Liu and ZM Zhang and XZ Yan, MACROMOLECULES, 58, 12606-12618 (2025). (DOI: 10.1021/acs.macromol.5c02032) (abstract)
Stylized image generation based on multi-attribute decomposition, S Yang and XY Sun and J Guo and K Wang and YZ Ke and XJ Zhang, PATTERN ANALYSIS AND APPLICATIONS, 28, 202 (2025). (DOI: 10.1007/s10044-025-01577-9) (abstract)
On the mechanism of shear-coupled grain boundary migration in FCC crystals, R Verma and DA Molodov and A Ostapovets, PHILOSOPHICAL MAGAZINE (2025). (DOI: 10.1080/14786435.2025.2586373) (abstract)
Study on the mechanical properties and critical temperature of FeNiCrMn alloy using MD-ML-MA framework, J Liu and JY Mao and B Wang and QK Wang and N Zhang and SY Pan, JOURNAL OF MOLECULAR MODELING, 31, 340 (2025). (DOI: 10.1007/s00894-025-06575-6) (abstract)
Coupling of diffusion-dissolution-deformation on the nature of sorption hysteresis in nanoporous shale kerogen, L Huang and HY Zhu and QJ Chen and ZY Xu and Q Yang and XN Feng and BH Tian and QZ Yang and ZS Qu and SR An, ISCIENCE, 28, 113882 (2025). (DOI: 10.1016/j.isci.2025.113882) (abstract)
Molecular dynamics study on accelerated carbonation of cement-based materials by supercritical carbon dioxide, LJ Chen and YH Ning and PC Li and G Pan and SZ Bu and L Gao, JOURNAL OF BUILDING ENGINEERING, 116, 114707 (2025). (DOI: 10.1016/j.jobe.2025.114707) (abstract)
Key factors in semi-generic coarse-grained modeling of solid polymer electrolytes, YH Zhang and LM Hall, JOURNAL OF CHEMICAL PHYSICS, 163, 194905 (2025). (DOI: 10.1063/5.0295871) (abstract)
Effects of geometric parameters and wettability on pattern collapse in nanoscale systems, Y Wang and FL Wang, JOURNAL OF CHEMICAL PHYSICS, 163, 194701 (2025). (DOI: 10.1063/5.0296143) (abstract)
Simulation of organic liquid and glass: Results for ortho-terphenyl (OTP) and curve fitting, D Rigby and CM Freeman, JOURNAL OF CHEMICAL PHYSICS, 163, 194501 (2025). (DOI: 10.1063/5.0292037) (abstract)
Towards a Synergy-Driven Design Paradigm for Metal-Organic Framework/Polymer Nanocomposites via Predictive Multiscale Simulations, P Vo and S Lucarini and J Segurado and M Haranczyk, ADVANCED MATERIALS (2025). (DOI: 10.1002/adma.202514819) (abstract)
Unveiling Li-ions migration mechanism in Li6PS5Cl under applied constant potential: insights from classical molecular dynamics simulations, MW Sun and WC Yuan and X Zhang and Y Tian and Z Zhou, NPJ COMPUTATIONAL MATERIALS, 11, 350 (2025). (DOI: 10.1038/s41524-025-01832-x) (abstract)
Cation-DNA outer sphere coordination in DNA polymorphism, EA Zubova and IA Strelnikov, JOURNAL OF CHEMICAL PHYSICS, 163, 195103 (2025). (DOI: 10.1063/5.0298039) (abstract)
On the origin of hydrophilic interactions at alumina surfaces, VSK Choutipalli and ML Klein and M Dellostritto, JOURNAL OF CHEMICAL PHYSICS, 163, 194709 (2025). (DOI: 10.1063/5.0294178) (abstract)
Evaluating thermal properties of popgraphene by molecular dynamics simulation: from nanosheets to multi-walled nanotubes, PF Yuan and ZF Liu, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 1123 (2025). (DOI: 10.1140/epjp/s13360-025-07036-y) (abstract)
Strengthening Nanotwinned Al by Twin Boundary Orientation and Spacing: A Molecular Dynamics Simulation Study, P Jing and B Shao and QC Fan and C Yang and WC Shi and HX Liu, ACS APPLIED MATERIALS & INTERFACES, 17, 67053-67063 (2025). (DOI: 10.1021/acsami.5c18649) (abstract)
Multipolar Models for Anisotropic Vacancy Interactions in MXenes, SR Goldy and GJ Tucker and CV Ciobanu, ACS APPLIED MATERIALS & INTERFACES, 17, 65993-66000 (2025). (DOI: 10.1021/acsami.5c17072) (abstract)
Thermal expansion prediction in oxide glasses via graph neural networks with temperature-encoded virtual nodes, M Huang and JX Xiong and YQ Peng and HJ Mao and ZF Liu and W Li and FL Wang and WJ Zhang and XY Chen, MATERIALS TODAY PHYSICS, 59, 101943 (2025). (DOI: 10.1016/j.mtphys.2025.101943) (abstract)
Stable electron-irradiated 1-13Calanine radicals for metabolic imaging with dynamic nuclear polarization, CHE Rooney and JYC Lau and ESS Hansen and NV Christensen and DA Dang and K Petersson and IDC Tullis and B Vojnovic and S Smart and W Myers and Z Richardson and J Lewis and BWC Kennedy and AM Bowen and LB Bertelsen and C Laustsen and DJ Tyler and JJ Miller, SCIENCE ADVANCES, 11, eadz4334 (2025). (DOI: 10.1126/sciadv.adz4334) (abstract)
Sabatier principle in designing CO2-philic but blocking membranes, LQ Hu and AJ Gottipalli and GY Zhang and K Fung and T Tran and N Esmaeili and PH Zhang and YF Ding and KH Shi and HQ Lin, SCIENCE ADVANCES, 11, eadz2830 (2025). (DOI: 10.1126/sciadv.adz2830) (abstract)
Rate-dependent molecular size effects govern the inverse thickness dependence of specific penetration energy in nanoscale thin films, HL White and W Chen and NM Pugno and S Keten, EXTREME MECHANICS LETTERS, 81, 102419 (2025). (DOI: 10.1016/j.eml.2025.102419) (abstract)
Role of Stiffness in Friction with Graphite, YQ He and ZK Yu and J Wang and T Xing and M Ma, PHYSICAL REVIEW LETTERS, 135, 216201 (2025). (DOI: 10.1103/bpg9-zyq8) (abstract)
Advancing material modeling in hydrocodes using a concurrent finite- element and molecular dynamics multiscale framework, TA Linke and DM Sterbentz and JPR Delplanque and S Hamel and KA Korner and PC Myint and LX Benedict and JL Belof, PHYSICAL REVIEW E, 112, 055313 (2025). (DOI: 10.1103/vqc2-v6wl) (abstract)
Defect engineering for tailoring lithium-ion conduction in layered antiperovskite Li7O2Br3 solid-state electrolytes using a machine- learning potential, JJ Liu and RY Wang and YX Gao and ZC Zhong, JOURNAL OF ALLOYS AND COMPOUNDS, 1046, 184679 (2025). (DOI: 10.1016/j.jallcom.2025.184679) (abstract)
Nonlinear ultrasonic characterisation and microscopic modelling of pearlite spheroidisation damage in 15CrMo steel, JC Shen and Y Zheng and SJ Li and XQ Shen and JJ Zhou and WY Yue and XS Zhang, NONDESTRUCTIVE TESTING AND EVALUATION (2025). (DOI: 10.1080/10589759.2025.2591852) (abstract)
Graphene-reinforced aluminum matrix composites: molecular dynamics simulation of strengthening and toughening under compression, JZ Zhu and ZX Xing and K Wang and HJ Li and J Wang, JOURNAL OF MATERIALS SCIENCE, 60, 25239-25253 (2025). (DOI: 10.1007/s10853-025-11827-0) (abstract)
Separation of Linear and Cyclic Siloxanes in Pure Silica Zeolites, JY Chng and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 21463-21469 (2025). (DOI: 10.1021/acs.jpcc.5c05842) (abstract)
Thermodynamic and Interdiffusion Properties of Lithiation in Silicon- Based Anode Materials Obtained from Reactive Molecular Dynamics Simulations, SBO Guifo and JE Mueller and T Markus, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 21341-21354 (2025). (DOI: 10.1021/acs.jpcc.5c05911) (abstract)
Reactive molecular dynamic simulations of carbon-coated aluminum nanoparticle for ignition and indentation behaviors of its capsule-like structure: an evaluation on crystal and thermal dynamics, HB Liu and AJ Li and ZH Chen and Y Liu and WJ Ma, JOURNAL OF NANOPARTICLE RESEARCH, 27, 306 (2025). (DOI: 10.1007/s11051-025-06505-w) (abstract)
What foundation models can bring for robot learning in manipulation: A survey, DZ Li and YX Jin and YH Sun and A Yong and HZ Yu and J Shi and XS Hao and P Hao and HP Liu and X Li and XD Li and FC Sun and JW Zhang and B Fang, INTERNATIONAL JOURNAL OF ROBOTICS RESEARCH (2025). (DOI: 10.1177/02783649251390579) (abstract)
Guiding Percolation by Bottlebrush Architecture: A Pathway toward Materials for Electronic Skin, ZL Wang and J Marshall and L Yan and W You and AZ Umarov and DA Ivanov and SS Sheiko and AV Dobrynin, ACS APPLIED POLYMER MATERIALS, 7, 16273-16280 (2025). (DOI: 10.1021/acsapm.5c03567) (abstract)
Atomic-scale investigation of the mechanical properties of WC grains and interfaces in cemented carbide WC-Co, S Wang and HZ Liu and X Cheng and B Wu and YF Tang and WJ Zong, JOURNAL OF ALLOYS AND COMPOUNDS, 1046, 184928 (2025). (DOI: 10.1016/j.jallcom.2025.184928) (abstract)
Atomic-scale mechanisms of femtosecond laser double-pulse sintering in Cu nanoparticles: A multiscale simulation study, YZ Huang and WY Tang and Z Yu and XC Xu and F He, ADVANCED POWDER TECHNOLOGY, 36, 105113 (2025). (DOI: 10.1016/j.apt.2025.105113) (abstract)
Precise control of branch unit location and its impact on gene delivery, YH Li and B Qiu and L Yao and JJ Wei and TY Mao and MZ Yu and XH Wang and A Benedetto and ZD Zhang and J Lyu and WX Wang, CHEMICAL ENGINEERING JOURNAL, 526, 170828 (2025). (DOI: 10.1016/j.cej.2025.170828) (abstract)
Atomic-level insights into TiCN via machine learning force field molecular dynamics simulations, B Zhao and D Wang and SR Shi and ZW Ding and ZS Wei, JOURNAL OF ALLOYS AND COMPOUNDS, 1047, 184926 (2025). (DOI: 10.1016/j.jallcom.2025.184926) (abstract)
Eshelby-inclusion characteristics of shear rearrangements in amorphous solids, J Duan and G Ding and SL Cai and LH Dai and MQ Jiang, PHYSICAL REVIEW E, 112, 055419 (2025). (DOI: 10.1103/fjy9-d1zj) (abstract)
Ultrafast Laser Shock Straining in Chiral Chain 2D Materials: Mold Topology-Controlled Anisotropic Deformation, XT Liu and DD Branco and LC An and MY Wang and HQ Jiang and RX Wang and WZ Wu and GJ Cheng, NANO- MICRO LETTERS, 18, 83 (2025). (DOI: 10.1007/s40820-025-01925-8) (abstract)
Machine learning potentials for alloys: a detailed workflow to predict phase diagrams and benchmark accuracy, SY Zhu and D Sarítürk and R Arroyave, NPJ COMPUTATIONAL MATERIALS, 11, 340 (2025). (DOI: 10.1038/s41524-025-01814-z) (abstract)
Microstructural Evolution, Water Infiltration, and Swelling Pressure in Expansive Clays: Insights from a Multiphase Molecular Model, JP Du and AN Zhou and Y Zhong and ZZ Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 21496-21507 (2025). (DOI: 10.1021/acs.jpcc.5c06827) (abstract)
Assessing Polymorph Stability and Phase Transitions at Finite Temperature: Integrating Crystal Structure Prediction, Lattice Dynamics, and Molecular Dynamics, GB Correa and S Konstantinopoulos and BI Tan and Y Zhang and FW Tavares and CS Adjiman and EJ Maginn, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 12197-12213 (2025). (DOI: 10.1021/acs.jctc.5c01387) (abstract)
Transient chirality in the gelation of adhesive spinner monolayers, YJ Jiang and HQ Li and YT Liu and HR Li and Y Cui, COMMUNICATIONS PHYSICS, 8, 452 (2025). (DOI: 10.1038/s42005-025-02362-0) (abstract)
Unveiling gas transport mechanisms in porous boron nitride nanotubes: A simulation study of CH4/H2, CO2/H2, and CO2/CH4 mixtures, ZZ Lahrami and A Afshar, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 1001 (2025). (DOI: 10.1007/s00339-025-09137-y) (abstract)
Materials removal mechanism for GaN grinding under the coupling of Cu coating and textured surface by atomic simulation, HF Dai and ZH Shang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 1000 (2025). (DOI: 10.1007/s00339-025-09134-1) (abstract)
High-efficiency thermal transport in graphene-based composites via a copper interlayer, JY Fang and Y Zhang and P Zhao, CELL REPORTS PHYSICAL SCIENCE, 6, 102917 (2025). (DOI: 10.1016/j.xcrp.2025.102917) (abstract)
Self-assembly of interacting polyelectrolytes and ionic surfactants, S Woloszczuk and J Paturej and JS Klos, PHYSICAL REVIEW E, 112, 055418 (2025). (DOI: 10.1103/zq1w-5cnd) (abstract)
Plasmakristall-4 Experiment: 10 Years of Operation in Orbit, M Pustylnik and HM Thomas and M Kretschmer and M Thoma, CONTRIBUTIONS TO PLASMA PHYSICS (2025). (DOI: 10.1002/ctpp.70063) (abstract)
Atomic Insights into the Mechanical Sensitivity of Six Typical Explosives from Deep Potential Molecular Dynamics Simulation, CM Wang and DY Zhang and J Zhang and W Guo and RB Liu and YG Yao, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 21280-21291 (2025). (DOI: 10.1021/acs.jpcc.5c06641) (abstract)
How Does Cage Occupancy Affect the Mechanical Response of Methane Hydrate under Strain Conditions, QL Bai and DS Bai, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 21098-21111 (2025). (DOI: 10.1021/acs.jpcc.5c05036) (abstract)
Understanding the Origin of Glass-like Thermal Conductivity in Good Solid Electrolytes: The Case of Li3YCl6 (LYC), B Ahammed and E Ertekin, ACS ENERGY LETTERS, 10, 6273-6280 (2025). (DOI: 10.1021/acsenergylett.5c01990) (abstract)
Mechanical Properties Regulation and Mechanism of TC11 Titanium Alloy Under Novel Deep Cryogenic-Electroshock Composite Treatment, YL Song and JH Hu and SL Guo and JH Liu and J Lu and JJ Su and L Hua, METALS AND MATERIALS INTERNATIONAL (2025). (DOI: 10.1007/s12540-025-02089-1) (abstract)
Generative AI for the Design of Molecules: Advances and Challenges, Y Sun and LH Chen and ZH Jing and YY Li and D Kim and JY Gao and R Noroozi and GY Yi and CGT Feugmo and A Klinkova and K Sask and A Kristiadi and BY Wang and ER Gillies and KP Lu and HH Shi and PZ Hu, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 65, 12668-12690 (2025). (DOI: 10.1021/acs.jcim.5c02234) (abstract)
Condensation and nucleation of water vapor in H2-CO-CH4-CO2 multicomponent mixtures: molecular insight into gas-liquid separation from supercritical water gasification products, TJ Zhang and XR Rong and BW Zhang and YM Wei and J Zhang and WW Wei and H Jin, ENERGY, 340, 139275 (2025). (DOI: 10.1016/j.energy.2025.139275) (abstract)
2Danalysis: A toolbox for analysis of lipid membranes and biopolymers in two-dimensional space, RX Ramirez and AM Bosch and R Pérez and H Guzman and V Monje, BIOPHYSICAL JOURNAL, 124, 3966-3977 (2025). (DOI: 10.1016/j.bpj.2025.05.026) (abstract)
Self-assembly of azamacrocyclic ligands into vesicular structures: from design to functional properties and applications, ME Arteaga-Vinza and S Blasco and MP Clares and MT Albelda and JC Frías and L Bernat-Just and PL Ta and A Lopez-Castellano and JL Sessler and E García-España, ORGANIC & BIOMOLECULAR CHEMISTRY, 23, 10934-10947 (2025). (DOI: 10.1039/d5ob01736j) (abstract)
Deep Learning and Federated Learning in Human Activity Recognition with Sensor Data: A Comprehensive Review, FM Shiri and T Perumal and N Mustapha and R Mohamed, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 145, 1389-1485 (2025). (DOI: 10.32604/cmes.2025.071858) (abstract)
Simulation of nonequilibrium heat conduction in benzene single-molecule junctions, BA Martínez-Torres and F Salazar and M Romero-Bastida, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 465304 (2025). (DOI: 10.1088/1361-648X/ae1c0e) (abstract)
Structural and Dynamical Insights into Self-Assembly Kinetics in Miktoarm Star Polymer Solutions: Role of Arm Size and Topology, DK Verma and AK Singh and A Singh, LANGMUIR, 41, 31860-31874 (2025). (DOI: 10.1021/acs.langmuir.5c03895) (abstract)
Shear band initiation delayed by interfacial strain relaxation in a B2-CuZr-enhanced nano-metallic-glass-composite, HT Zhong and HH Shen and CH Chen and JQ Wu and GR Lin and MJ Tan and Y Zhang and CH Shek and XL Fu and RO Ritchie, APPLIED PHYSICS LETTERS, 127, 201602 (2025). (DOI: 10.1063/5.0295448) (abstract)
Application of machine learning for nanodiamonds shape and surface classification based on X-ray pattern analysis, K Skrobas and K Stefanska-Skrobas and S Stelmakh and S Gierlotka and B Palosz, SCIENTIFIC REPORTS, 15, 40304 (2025). (DOI: 10.1038/s41598-025-24143-z) (abstract)
Multiscale assessment of gravity-induced stratification for hydrogen blending applications in gas networks, M Francesconi and N Taddeucci and M Riccardi and L Busi and M Meazzini and M Pagliai and G Cardini and C Carcasci, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 196, 152605 (2025). (DOI: 10.1016/j.ijhydene.2025.152605) (abstract)
Molecular dynamics study on crack propagation of Fe and Fe-Ni: Temperature, crystallographic orientation and elemental segregation, YF Yu and QZ Li, MATERIALS & DESIGN, 260, 115104 (2025). (DOI: 10.1016/j.matdes.2025.115104) (abstract)
Polymer Systems with Correlated Activity: Stars Versus Linear Chains, AI Buglakov and P Chuphal and VY Rudyak and AV Chertovich and VV Palyulin, MOLECULES, 30, 4442 (2025). (DOI: 10.3390/molecules30224442) (abstract)
Enhanced thermal conductive and interfacial performance of M40X carbon fiber/epoxy composites with multi-dimensional liquid crystalline interphase: A combined method of experimental analysis and molecular simulation, PW Yang and WJ Kong and B Li and SY Liang and YC Qu and PL Shi and G Li and XP Yang, COMPOSITES PART B-ENGINEERING, 307, 112866 (2025). (DOI: 10.1016/j.compositesb.2025.112866) (abstract)
Artificial intelligence in materials science and engineering: Current landscape, key challenges, and future trajectories, I Peivaste and S Belouettar and F Mercuri and N Fantuzzi and H Dehghani and R Izadi and H Ibrahim and J Lengiewicz and M Belouettar-Mathis and K Bendine and A Makradi and M Horsch and P Klein and M El Hachemi and HA Preisig and Y Rezgui and N Konchakova and A Daouadji, COMPOSITE STRUCTURES, 372, 119419 (2025). (DOI: 10.1016/j.compstruct.2025.119419) (abstract)
Sintering and agglomeration mechanisms of Fe2O3-CaO-K2CO3 ternary system in biomass-fueled chemical looping combustion process: Experimental and molecular dynamics simulation study, YF Zheng and YL Shao and T Song and XD Wang and L Pang and RK Agarwal, CHEMICAL ENGINEERING JOURNAL, 524, 169315 (2025). (DOI: 10.1016/j.cej.2025.169315) (abstract)
On the Origins of Mercury's Sodium Exospheric Cold Poles Enhancement: A Multiscale Exosphere Global Model, S Verkercke and L Morrissey and JY Chaufray and A Georgiou and A Ricketts and F Leblanc, JOURNAL OF GEOPHYSICAL RESEARCH-PLANETS, 130, e2025JE009309 (2025). (DOI: 10.1029/2025JE009309) (abstract)
Dislocation dynamics and thermal softening during laser-assisted orthogonal cutting γ-TiAl: Molecular dynamics simulation for laser parameter optimization, ZH Hou and ZQ Liu and YQ Tang and B Wang and XC Wang and CY Lu, MATERIALS TODAY COMMUNICATIONS, 49, 114320 (2025). (DOI: 10.1016/j.mtcomm.2025.114320) (abstract)
Data-inspired atomic environment-dependence of vacancy formation energy in high-entropy alloys, FS Tan and X Liu and XF Liang and YN Cui, INTERNATIONAL JOURNAL OF PLASTICITY, 195, 104545 (2025). (DOI: 10.1016/j.ijplas.2025.104545) (abstract)
Water migration driven by temperature gradients in confined clay channels, CX Wang and CH Zhang and C Zhang and YS Wu and QH Liu and HP Feng and HY Fang, GEODERMA, 464, 117594 (2025). (DOI: 10.1016/j.geoderma.2025.117594) (abstract)
Forming asymmetric tilt interfaces on the distorted 10(1)over-bar1 twin boundaries near fracture in Mg-RE based alloys, SH Lv and W Sun and YL Zhu and P Chen and X Qiu and Q Yang, JOURNAL OF ALLOYS AND COMPOUNDS, 1047, 184935 (2025). (DOI: 10.1016/j.jallcom.2025.184935) (abstract)
Hybrid intelligence approaches for reservoir landslide displacement prediction driven by data-mechanism coupling, FC Zhao and FS Miao and YP Wu and SQ Gong and TY Li and JH Kou, BULLETIN OF ENGINEERING GEOLOGY AND THE ENVIRONMENT, 84, 601 (2025). (DOI: 10.1007/s10064-025-04632-1) (abstract)
Ductility mechanisms in complex concentrated refractory alloys from atomistic fracture simulations, WQ Wang and P Kumar and DH Cook and F Walsh and BY Zhang and PPPO Borges and D Farkas and RO Ritchie and M Asta, NPJ COMPUTATIONAL MATERIALS, 11, 330 (2025). (DOI: 10.1038/s41524-025-01810-3) (abstract)
Fast, modular, and differentiable framework for machine learning- enhanced molecular simulations, H Christiansen and T Maruyama and F Errica and V Zaverkin and M Takamoto and F Alesiani, JOURNAL OF CHEMICAL PHYSICS, 163, 182501 (2025). (DOI: 10.1063/5.0277356) (abstract)
Solute Segregation and Grain Boundary Cohesion of Magnesium Binary Alloys: A First-Principles Study, H Ju and C Wang and WJ Guo and ZY Meng and P Chen and HY Wang, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 38, 2179-2196 (2025). (DOI: 10.1007/s40195-025-01935-w) (abstract)
Fine-Tuning Additives of Carbon Nanotubes to Enhance Simulated Lubricity of PAO Oils, L Van Sang, LANGMUIR, 41, 31073-31084 (2025). (DOI: 10.1021/acs.langmuir.5c03355) (abstract)
Solvation structure and ion transport in mixed ethylene carbonate and dimethyl carbonate electrolytes for sodium-ion batteries: a molecular dynamics study, H Lee and JH Shim and S Lee, MOLECULAR SIMULATION, 51, 1110-1123 (2025). (DOI: 10.1080/08927022.2025.2586506) (abstract)
Entanglement-Enhanced Sponge Hydrogels for High-Efficiency Atmospheric Moisture Harvesting, YN Hu and JJ Sun and ZX Wu and RF Zhou and P Xiao and JC Gu and T Chen, SMALL, 21 (2025). (DOI: 10.1002/smll.202512457) (abstract)
Proton Transport on Graphamine: A Deep-Learning Potential Study, LY Ananthabhotla and SK Achar and JK Johnson, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 20880-20888 (2025). (DOI: 10.1021/acs.jpcc.5c05356) (abstract)
Nitrogen-Terminated Diamond Films for Antiscaling Coatings, X Zhang and YF Zhu and EF Oliveira and TS Pieshkov and Q Ai and TS Zhai and MT Chen and YR Yan and TY Xie and R Vajtai and J Lou and PM Ajayan, ACS NANO, 19, 39903-39914 (2025). (DOI: 10.1021/acsnano.5c13554) (abstract)
Extended molecular eigenmodes treatment of dipole-dipole NMR relaxation in real fluids, TJP Dos Santos and B Orcan-Ekmekci and WG Chapman and PM Singer and DN Asthagiri, JOURNAL OF CHEMICAL PHYSICS, 163, 184105 (2025). (DOI: 10.1063/5.0299283) (abstract)
Simulations of dielectric permittivity of water by machine learned potentials with long-range Coulombic interactions, KH Cai and CY Zhang and XF Wu, JOURNAL OF CHEMICAL PHYSICS, 163, 184503 (2025). (DOI: 10.1063/5.0294554) (abstract)
Molecular and mechanical insights into gecko seta adhesion: multiscale simulations combining molecular dynamics and the finite element method, Y Jain and S Norouzi and T Materzok and SN Gorb and F Müller-Plathe, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 16, 2055-2076 (2025). (DOI: 10.3762/bjnano.16.141) (abstract)
A foundation model for atomistic materials chemistry, I Batatia and P Benner and Y Chiang and AM Elena and DP Kovács and J Riebesell and XR Advincula and M Asta and M Avaylon and WJ Baldwin and F Berger and N Bernstein and A Bhowmik and F Bigi and SM Blau and V Carare and M Ceriotti and S Chong and JP Darby and S De and F Della Pia and VL Deringer and R Elijosius and Z El-Machachi and E Fako and F Falcioni and AC Ferrari and JLA Gardner and MJ Gawkowski and A Genreith-Schriever and J George and REA Goodall and J Grandel and CP Grey and P Grigorev and S Han and W Handley and HH Heenen and K Hermansson and CH Ho and S Hofmann and C Holm and J Jaafar and KS Jakob and H Jung and V Kapil and AD Kaplan and N Karimitari and JR Kermode and P Kourtis and N Kroupa and J Kullgren and MC Kuner and D Kuryla and G Liepuoniute and C Lin and JT Margraf and IB Magdau and A Michaelides and JH Moore and AA Naik and SP Niblett and SW Norwood and N O'Neill and C Ortner and KA Persson and K Reuter and AS Rosen and LAM Rosset and LL Schaaf and C Schran and BX Shi and E Sivonxay and TK Stenczel and C Sutton and V Svahn and TD Swinburne and J Tilly and C van der Oord and S Vargas and E Varga-Umbrich and T Vegge and M Vondrák and YS Wang and WC Witt and T Wolf and F Zills and G Csányi, JOURNAL OF CHEMICAL PHYSICS, 163, 184110 (2025). (DOI: 10.1063/5.0297006) (abstract)
Strengthening and toughening mechanisms in CoCrFeMnNi high-entropy alloys with grain size-twin thickness dual-gradient structures revealed by molecular dynamics simulations, WZ Qiang and LC Long and CQ Dang and Q Wu, MATERIALS TODAY NANO, 32, 100720 (2025). (DOI: 10.1016/j.mtnano.2025.100720) (abstract)
High-Entropy Li-Na-K Fluoride-Chloride Melts for MSRs, D Zakiryanov and N Tkachev, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 12276-12284 (2025). (DOI: 10.1021/acs.jpcb.5c05076) (abstract)
Antiferroelectric-like Switching inside Ferroelastic Domain Walls, GM Lu and G Catalan and EKH Salje, PHYSICAL REVIEW LETTERS, 135, 206103 (2025). (DOI: 10.1103/2h19-7rp5) (abstract)
Positive enthalpy of mixing and short-range order topology in atomic transport: Cu-Ta mutual diffusion coefficients via Maxwell-Stefan diffusion theory, G Csiszár and O Csiszár, MATERIALS & DESIGN, 260, 115049 (2025). (DOI: 10.1016/j.matdes.2025.115049) (abstract)
Nuclear Magnetic Resonance Dynamics of LiTFSI-Pyrazole Eutectic Solvents, E Pelegano-Titmuss and MZ Arif and GDLE Souza and P Stallworth and Y Zhang and A Imel and T Zawodzinski and S Greenbaum, MATERIALS, 18, 5184 (2025). (DOI: 10.3390/ma18225184) (abstract)
Analysis of the role of water condition on the friction performance of calcareous sand from the nano-scale, K Al-Zaoari and S Lai and WQ Feng, SCIENTIFIC REPORTS, 15, 40031 (2025). (DOI: 10.1038/s41598-025-23685-6) (abstract)
Van-der-Waals-forces-modulated graphene-P-phenyl-graphene carbon allotropes, HX Li and HT Chen and BY Pang and JC Zhang and BC Luo and SRP Silva and YC Wang and SY Zhao and PR Shearing and JB Robinson and KS Novoselov, NATURE COMMUNICATIONS, 16, 10011 (2025). (DOI: 10.1038/s41467-025-64971-1) (abstract)
A new thermodynamic function for binary mixtures: The co-molar volume, KP Olsen and B Hafskjold and A Lervik and A Hansen, JOURNAL OF CHEMICAL PHYSICS, 163, 184504 (2025). (DOI: 10.1063/5.0302106) (abstract)
Transition From Plastic Flow to Fracture During Shear Collision of Nanoscale α-Quartz Asperities, S Li and E Fukuyama, JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 130, e2025JB032008 (2025). (DOI: 10.1029/2025JB032008) (abstract)
Molecular Dynamics-Based Optimization of Glyme Electrolytes, J Park and WA III Goddard and H Kim, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 12285-12293 (2025). (DOI: 10.1021/acs.jpcb.5c05408) (abstract)
Bridging the Gap: Using Machine Learning Force Fields to Simulate Gold Break Junctions at Pulling Speeds Closer to Experiments, W Bro- Jorgensen and JM Hamill and D Donadio and GC Solomon, ACS NANO, 19, 39735-39746 (2025). (DOI: 10.1021/acsnano.5c11887) (abstract)
Hydration-Driven Interfacial Behaviors of Nanoconfined Sodium Montmorillonite, L Chen and Z Wu and L Xu and ZF Li and YD Zhang and WJ Xia, LANGMUIR, 41, 31471-31480 (2025). (DOI: 10.1021/acs.langmuir.5c04534) (abstract)
Molecular Dynamics Investigation on the Coupled Effects of Temperature, Pressure, and Salinity on the Growth and Structural Evolution of H2S Hydrates, NR Sun and JY Sun and MR Su and L Sun and JZ Lin and YT Hu and L Jiang and SY Du, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 12211-12219 (2025). (DOI: 10.1021/acs.jpcb.5c05285) (abstract)
Electrolytes that reduce electro-osmotic drag improve fast charging of lithium-ion batteries, CX Zhao and ZY Wang and D Jacobson and Y Li and B Khaykovich and S Fayfar and L Zheng and J Lamanna and XL Chen and DS Hussey and F Chen and GM Veith and CS Wang, SCIENCE, 390, 745-750 (2025). (DOI: 10.1126/science.adv1739) (abstract)
Abnormal Drop Formation from Copper Films via Detachment, HZ Liu and XQ Lv and XY Li, MATERIALS, 18, 5169 (2025). (DOI: 10.3390/ma18225169) (abstract)
Molecular Dynamics Investigation of Mineral Surface Wettability in Oil- Water Systems: Implications for Hydrocarbon Reservoir Development, HG Xin and X Zuo and LW Zhu and B Jia, MINERALS, 15, 1194 (2025). (DOI: 10.3390/min15111194) (abstract)
Dust collisions in protoplanetary disks: From monodisperse to bidisperse grain aggregates, F Parizek and MB Planes and EN Millán and MG Parisi and EM Bringa, ASTRONOMY & ASTROPHYSICS, 703, A180 (2025). (DOI: 10.1051/0004-6361/202556240) (abstract)
Crossover in growth law in the vapor-liquid phase separation inside complex porous media, M Preethi and B Sen Gupta, PHYSICAL REVIEW E, 112, L053501 (2025). (DOI: 10.1103/14nw- xwqy) (abstract)
Size-dependent shock response mechanisms in stacked nanoparticles of 1,3,5-triamino-2,4,6-trinitrobenzene, GC Dong and JL Guan and J Lv and LH Tan and XN Huang and GC Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 24958-24968 (2025). (DOI: 10.1039/d5cp02356d) (abstract)
Molecular Dynamics Investigations Into Role of EDTA Bisamide in CO2-CH4 Exchange in NGHs in Presence of Flue and Noble Gases, S Singh and M Sharma, ADVANCED THEORY AND SIMULATIONS, 8 (2025). (DOI: 10.1002/adts.202500649) (abstract)
Identifying Useful Nanocrystal Morphologies Using Advanced Sampling Techniques and Machine Learning, KA Fichthorn and HZ Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 21246-21257 (2025). (DOI: 10.1021/acs.jpcc.5c06531) (abstract)
Real-Space Local Dynamics in 1,2,3-Triazole Using Inelastic Neutron Scattering, Y Shinohara and T Iwashita and M Nakanishi and YF Liu and VR Cooper and M Kofu and M Nirei and W Dmowski and MA Hickner and T Egami, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 12330-12337 (2025). (DOI: 10.1021/acs.jpcb.5c06367) (abstract)
Predicting the Artificial Acceleration in Coarse-Grained Molecular Dynamics Simulation of Polymer Melts, SM Bashusqeh and M Dhillayan and F Muller-Plathe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 11761-11771 (2025). (DOI: 10.1021/acs.jctc.5c00998) (abstract)
Tunable Linear Weight Modulation via Ion Dynamics in Electrolyte-Gated Synaptic Transistors: Molecular Dynamics and Experimental Insights into Ion Concentration Effects, H Lee and S Alosious and M Jin and Y Kim and T Luo and YS Kim, ADVANCED FUNCTIONAL MATERIALS (2025). (DOI: 10.1002/adfm.202517100) (abstract)
Enhancing the Conductivity of Laser-Induced Graphene via a Facile High- Crystallinity-Riveting Method for Multifunctional Applications, PF Chen and ZK Li and YF Chang and XR Yang and SH Jiang and W Qian and X Li and H Yuan and Z Wang and ZH Shi and DP He, ACS APPLIED MATERIALS & INTERFACES, 17, 64771-64782 (2025). (DOI: 10.1021/acsami.5c18748) (abstract)
Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials, A Ferretti and G Melani and L Benedetti and RA Sorodoc and A Fortunelli and G Brancato, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 65, 12437-12447 (2025). (DOI: 10.1021/acs.jcim.5c02079) (abstract)
A Thermodynamic Perspective on the Features and Challenges of the Advanced Manufacturing of Metals, JS Paras, JOM, 77, 9526-9548 (2025). (DOI: 10.1007/s11837-025-07718-z) (abstract)
Review of the tight-binding method applicable to the properties of moiré superlattices, XH Kuang and F Escudero and PA Pantaleon and F Guinea and Z Zhan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 25232-25253 (2025). (DOI: 10.1039/d5cp03472h) (abstract)
Enhancing radiation tolerance of Ti2AlN through texture orientation: controlling defect mobility and providing diffusion pathways, A Xu and JP Suo and ZC Yang and YF Hu and RQ Wang and JL Liu and JJ Hu and JJ Cao, MATERIALS & DESIGN, 260, 115083 (2025). (DOI: 10.1016/j.matdes.2025.115083) (abstract)
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Dual-regulated covalent organic framework membranes with near- theoretical pore sizes for angstrom-scale ion separations, XF Hu and T Jiang and HQ Fan and YF Guan and JJ Chen and HQ Yu and M Elimelech, SCIENCE ADVANCES, 11, eady3587 (2025). (DOI: 10.1126/sciadv.ady3587) (abstract)
In Silico Polymerisation and Characterisation of Auxetic Liquid Crystalline Elastomers Using Atomistic Molecular Dynamics Simulations, R Mandle and T Raistrick and D Mistry and H Gleeson, POLYMERS, 17, 3011 (2025). (DOI: 10.3390/polym17223011) (abstract)
Molecular dynamics simulations on nuclear recoils in silicon crystals toward single electron-hole pair ionization yields, CH Fang and ST Lin and SK Liu and HTK Wong and HY Xing and LT Yang and Q Yue and JJ Zhu, PHYSICAL REVIEW D, 112, L101303 (2025). (DOI: 10.1103/vhnm-356d) (abstract)
Dimensional crossover of thermal transport in oligomer aqueous solutions: From three-dimensional to quasi-one-dimensional behavior, K Hisamoto and Y Kobayashi and T Ikeda and M Yamakawa, PHYSICAL REVIEW E, 112, 055414 (2025). (DOI: 10.1103/489m-39x3) (abstract)
Dual-Halide Electrode-Electrolyte Interphase for High-Voltage Potassium-Ion Batteries, J Zhang and MK Shen and MT Xia and HW Fu and CJ Ding and AM Rao and J Zhou and L Fan and BA Lu, ADVANCED FUNCTIONAL MATERIALS (2025). (DOI: 10.1002/adfm.202523738) (abstract)
Organisation and dynamics of individual DNA segments in topologically complex genomes, S Ramakrishnan and G Grillo and AV Patnaik and L Tubiana and D Michieletto, NUCLEIC ACIDS RESEARCH, 53, gkaf925 (2025). (DOI: 10.1093/nar/gkaf925) (abstract)
Comparative evaluation of meta-heuristic algorithms for hyperparameter optimization in ML-based water quality prediction, D Mu, SADHANA- ACADEMY PROCEEDINGS IN ENGINEERING SCIENCES, 50, 313 (2025). (DOI: 10.1007/s12046-025-02959-9) (abstract)
Effect of crystalline structure on the diffusion of volatile organic compounds (VOCs) in recycled polyethylene: Insights from molecular dynamics simulations, SF Zeng and ZC Zhang and Z Chen and CY Hu and ZW Wang, LANGMUIR, 41, 31179-31194 (2025). (DOI: 10.1021/acs.langmuir.5c04058) (abstract)
Reorganization of Water at Aqueous Aluminum Chloride (AlCl3) Interfaces: Vibrational Sum Frequency Generation and Molecular Dynamics Simulations, B Biswas and M Dinpajooh and G Nieto and N Adhikari and GK Schenter and SM Kathmann and CJ Mundy and HC Allen, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 10616-10631 (2025). (DOI: 10.1021/acs.jpca.5c03910) (abstract)
Predicting PFAS Diffusion Coefficients with Active Learning and Molecular Dynamics, A Jagadisan and H Boukhalfa and M Mehana, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 59, 24997-25009 (2025). (DOI: 10.1021/acs.est.5c08559) (abstract)
Assessing the Effect of Explicit Polarizability on Models of Carbon Dioxide Solvation in Ionic Liquids, ZJ Huo and LE Smith and RJ Goudy and K Ndiaye and S Kaiser and ME Nikolov and E Silva and TA Parrack and S Garrett-Roe and CA Daly, ACS OMEGA, 10, 56349-56363 (2025). (DOI: 10.1021/acsomega.5c08258) (abstract)
Determining the structure of functionalized graphene for tailored thermomechanical properties using ML techniques, R Ashirmametov and A Alpatov and F Yousefi and N Vafa and S Fazli and K Kostas, RSC ADVANCES, 15, 44423-44436 (2025). (DOI: 10.1039/d5ra07646c) (abstract)
The role of lattice constant in strength-ductility synergy of TiVNbMoCr high-entropy alloys, BL Wu and ZD Xu and NF Zou and GS Duan and YD Liu and C Esling, MATERIALS CHARACTERIZATION, 230, 115769 (2025). (DOI: 10.1016/j.matchar.2025.115769) (abstract)
Machine-learning interatomic potentials enabled multi-scale modeling of rapid solidification in Al-Si alloys: From atomistic simulations to process-level stress regulation, YH Liu and Z Li and ZG Song, CHEMICAL ENGINEERING JOURNAL, 525, 170640 (2025). (DOI: 10.1016/j.cej.2025.170640) (abstract)
Unveiling the mechanisms of strength-ductility synergy in an additively manufactured nanolamellar high-entropy alloy, SB Gao and WM Ji and Q Zhu and A Jarlöv and XY Bai and XJ Shen and Y Liu and MLS Nai and HJ Gao and K Zhou, NATURE COMMUNICATIONS, 16, 9934 (2025). (DOI: 10.1038/s41467-025-64871-4) (abstract)
Symmetry transitions beyond the nanoscale in pressurized silica glass, Z Zhang and ZC Xie and W Kob, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2524058122 (2025). (DOI: 10.1073/pnas.2524058122) (abstract)
Orthogonal origami graphene reinforced metal nanocomposites achieving isotropic auxeticity and quasi-zero stiffness, JF Jing and ZH Guo and H Zang and P Shi and YM Tu, JOURNAL OF MATERIALS SCIENCE, 60, 24802-24814 (2025). (DOI: 10.1007/s10853-025-11830-5) (abstract)
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Enhancing Electrostatic Embedding for ML/MM Free Energy Calculations, J Morado and K Zinovjev and LO Hedges and DJ Cole and J Michel, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 11805-11819 (2025). (DOI: 10.1021/acs.jctc.5c01464) (abstract)
How Water Makes the Surface Slippery; Friction on Water/Au(111) Investigated with Variable-Pressure Friction Force Microscopy, H Cho and WB Kang and D Kim and KJ Kim and JIJ Choi and DE Kim and HJ Kim and JY Park, ACS NANO, 19, 40271-40278 (2025). (DOI: 10.1021/acsnano.5c17887) (abstract)
Origin of Doping-Induced Structural Amorphization and Improved Cycling Performance in Aluminum Anodes for Lithium-Ion Batteries, JW Yu and GS Hwang, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 20488-20494 (2025). (DOI: 10.1021/acs.jpcc.5c06267) (abstract)
Evidence of liquid-liquid phase transition in Zr-Cu-Al melts and its link to glass-forming ability, WX Dong and SN Liu and ZD Wu and JL Ma and Y Ren and XL Wang and S Lan, APPLIED PHYSICS LETTERS, 127, 191903 (2025). (DOI: 10.1063/5.0299273) (abstract)
The Gas Phase Thermochemistry and the Hydrogen Atom Abstraction Reactions of Trimethyl Phosphite, FNO Bruce and X Bai and SY Cheng and X Wang and F Qin and CW Zhou and H Curran and Y Li, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 10673-10693 (2025). (DOI: 10.1021/acs.jpca.5c06066) (abstract)
Experimental and DFT-based computational study on corrosion behavior of micro-alloyed steel in 3.5% NaCl solution, HN Chi and LV Truong and DB Yun and EH Hwang and RS Pedanekar and AS Jamadar and SJ Kim, NPJ MATERIALS DEGRADATION, 9, 133 (2025). (DOI: 10.1038/s41529-025-00680-w) (abstract)
Computational analysis of resonance conditions in face-centred-cubic metallic nanobeams for wave reception in telecommunications systems and energy harvesting, AM Pour and RK Zahedi and T Rabczuk, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 976 (2025). (DOI: 10.1007/s00339-025-09096-4) (abstract)
Molecular insights into the shear behavior of interstratified illite- smectite clays: Effects of hydration and illitization, WB Niu and CF Zhao and HM Alaoui and ZX Yang and PY Hicher, GEOMECHANICS FOR ENERGY AND THE ENVIRONMENT, 44, 100759 (2025). (DOI: 10.1016/j.gete.2025.100759) (abstract)
Sub-Tg self-healing in glassy hyperbranched polyurethanes governed by mobile peripheral sub-segment units, L Shuai and GW Xu and JL Li and JL Wen and BY Ding and S Yu and YY Xu and YJ Nie, POLYMER CHEMISTRY, 16, 5166-5181 (2025). (DOI: 10.1039/d5py00821b) (abstract)
Phase transition and antiferroelectric-like switching inside ferroelastic domain walls, GM Lu and MA Carpenter and EKH Salje, PHYSICAL REVIEW B, 112, 184105 (2025). (DOI: 10.1103/fkzs- cnwp) (abstract)
Tailoring cellulose/C-A-S-H interfacial adhesion through surface functionalization: A molecular dynamics study for sustainable geopolymer composites, K Eric and YT Zhang and MY Ali and HL Hao and S Li, CASE STUDIES IN CONSTRUCTION MATERIALS, 23, e05529 (2025). (DOI: 10.1016/j.cscm.2025.e05529) (abstract)
Phase-Field Crystal Method for Bilayer Graphene, HT Qiao and K Liu, NANOMATERIALS, 15, 1699 (2025). (DOI: 10.3390/nano15221699) (abstract)
Sintering densification behavior of silicon nitride (Si3N4) ceramics: A molecular dynamics study, HH Wang and XY Liu and M Chen and CG Bai and ZX Feng, CERAMICS INTERNATIONAL, 51, 59759-59769 (2025). (DOI: 10.1016/j.ceramint.2025.10.200) (abstract)
Effect of Al4SiC4 addition on oxidation and slag resistance of MgO-C refractories, XS Liu and CY Guo and XK Tian and EH Wang and XM Hou and XH Liu, CERAMICS INTERNATIONAL, 51, 58585-58592 (2025). (DOI: 10.1016/j.ceramint.2025.10.074) (abstract)
Entropic organization of topologically modified ring polymers in spherical confinement, K Roychoudhury and S Pande and IS Shashank and D Mitra and A Chatterji, PHYSICAL REVIEW E, 112, 055409 (2025). (DOI: 10.1103/mdmh-p275) (abstract)
Computational study of erosion and deposition in transient granular flows on an erodible heap, NS Ray and D Khakhar, PHYSICAL REVIEW E, 112, 055408 (2025). (DOI: 10.1103/rrcf-3j5f) (abstract)
Atomic-Scale Study on the Dynamic and Tribological Characteristics of Nanoparticles during Post-Chemical Mechanical Polishing Cleaning, LF Zhang and QY Zeng and YT Huang and DW Zhao and YQ Xiao and M Yan, LANGMUIR, 41, 30725-30737 (2025). (DOI: 10.1021/acs.langmuir.5c04668) (abstract)
Aggregation of Intrinsically Fluorescent Proteins: Combining Coarse- Grained Molecular Dynamics with Alphafold Predictions, M Bini and G Brancolini and V Tozzini, ACS OMEGA, 10, 54341-54356 (2025). (DOI: 10.1021/acsomega.5c06850) (abstract)
Quantifying the Occurrence of Shale Oil in Nanoconfined Kerogen Matrices through Integrated NMR Relaxation Theory and Molecular Dynamics Simulations, YS Gu and LQ Yang and XM Ge and Q Zhang and LW Xu and C Fang and PW Xiao and B Liu, LANGMUIR, 41, 30594-30608 (2025). (DOI: 10.1021/acs.langmuir.5c04334) (abstract)
Elasticity and Dynamics of Elastomeric Epoxy Networks: Comparing Simulations and Experiments at High Frequency, I Delasoudas and SV Kallivokas and E Filippidi, ACS MACRO LETTERS, 14, 1783-1788 (2025). (DOI: 10.1021/acsmacrolett.5c00517) (abstract)
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Atomic insights into the formation and micro-mechanical properties of micro-zones in Zr-based metallic glasses fabricated by selective laser melting, ZX Chang and GL Yao and YQ Ge and WH Bi, JOURNAL OF MANUFACTURING PROCESSES, 156, 439-448 (2025). (DOI: 10.1016/j.jmapro.2025.11.012) (abstract)
Thermoelectric performance of oriented SrTiO3 nanofilms containing Σ3111 grain boundary interfaces, ND Wood and SR Yeandel and JM Flitcroft and JM Skelton and DJ Cooke and LJ Gillie and SC Parker and M Molinari, MATERIALS & DESIGN, 260, 114997 (2025). (DOI: 10.1016/j.matdes.2025.114997) (abstract)
Atomistic modeling of bond exchange reaction and self-healing mechanisms in epoxy vitrimers, A Kuhzadmohammadi and N Zhang, EUROPEAN POLYMER JOURNAL, 239, 114273 (2025). (DOI: 10.1016/j.eurpolymj.2025.114273) (abstract)
Effect of electric field on water-film between concrete and formwork: Atomic-scale mechanisms and technology indicators, Y Yang and J Cao and YK Li and JH Yang and SJ Fu, CONSTRUCTION AND BUILDING MATERIALS, 498, 143979 (2025). (DOI: 10.1016/j.conbuildmat.2025.143979) (abstract)
Crossover between solid-like and liquid-like behavior in supercooled liquids, XR Tian and DM Zhang and B Zhang and DY Sun and XG Gong, JOURNAL OF CHEMICAL PHYSICS, 163, 174502 (2025). (DOI: 10.1063/5.0290240) (abstract)
Practical software engineering for software-writing scientists, RP Peláez, JOURNAL OF CHEMICAL PHYSICS, 163, 171502 (2025). (DOI: 10.1063/5.0293841) (abstract)
The Widom line in two- and three-dimensional fluids: Similarities and differences, YD Fomin and EN Tsiok and VN Ryzhov, JOURNAL OF CHEMICAL PHYSICS, 163, 174501 (2025). (DOI: 10.1063/5.0298557) (abstract)
Smoothed dissipative particle dynamics for mesoscale advection- diffusion-reaction problems, M Echeverría-Ferrero and N Moreno and M Ellero, JOURNAL OF CHEMICAL PHYSICS, 163, 174105 (2025). (DOI: 10.1063/5.0295983) (abstract)
Experimental and molecular dynamics simulation study on thermal rectification in multilayer PtSe2, HB Zhao and X Yang and YN Shen and CY Wang and HS Chen and T Zhang and XH Zheng, JOURNAL OF APPLIED PHYSICS, 138, 174305 (2025). (DOI: 10.1063/5.0301123) (abstract)
Comparing simulated and synthesized polymer brush profiles, B Poudel and P Ritzert and H Robertson and O Soltwedel and B Humphreys and MK Sodhi and K Kremer and R Von Klitzing, JOURNAL OF CHEMICAL PHYSICS, 163, 174906 (2025). (DOI: 10.1063/5.0287821) (abstract)
Accelerating energy minimization process in charged polymer- biomolecular systems: An enhanced nonlinear conjugate gradient method, H Lin and Y Yu and EL Shang and SY Dai, JOURNAL OF CHEMICAL PHYSICS, 163, 174114 (2025). (DOI: 10.1063/5.0293265) (abstract)
Probing aqueous interfaces with spin defects, A Castillo and GR Pérez- Lemus and M Onizhuk and G Galli, JOURNAL OF CHEMICAL PHYSICS, 163, 174705 (2025). (DOI: 10.1063/5.0288578) (abstract)
Relationship between structure and dynamics of an icosahedral quasicrystal using unsupervised machine learning, EA Bedolla-Montiel and S Marín-Aguilar and M Dijkstra, JOURNAL OF CHEMICAL PHYSICS, 163, 174503 (2025). (DOI: 10.1063/5.0292207) (abstract)
Training-efficient density quantum machine learning, B Coyle and S Raj and N Mathur and E Cherrat and N Jain and S Kazdaghli and I Kerenidis, NPJ QUANTUM INFORMATION, 11, 172 (2025). (DOI: 10.1038/s41534-025-01099-6) (abstract)
Diffuson-Driven Lattice Thermal Conductivity in Zintl Arsenides: Disrupting Mass-Thermal Conductivity Relation for High Thermoelectric Performance, MM Islam and JZ Zheng and A Pike and KE Star and SK Bux and G Hautier and SM Kauzlarich, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 42883-42893 (2025). (DOI: 10.1021/jacs.5c15502) (abstract)
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water, N O'Neill and BX Shi and WJ Baldwin and WC Witt and G Csanyi and JD Gale and A Michaelides and C Schran, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 11710-11720 (2025). (DOI: 10.1021/acs.jctc.5c01377) (abstract)
Twist-Activated Universal Kink Deformations Enabling High Plasticity in Layered Boron Nitride Ceramic, XY Pan and YB Zhu and HA Wu, ACS APPLIED MATERIALS & INTERFACES, 17, 64006-64014 (2025). (DOI: 10.1021/acsami.5c18280) (abstract)
Integrating machine learning and molecular dynamics for accelerated discovery of polymers with high thermal conductivity, YG Wu and B Yao and X Huang and YQ Chen, JOURNAL OF APPLIED PHYSICS, 138, 175101 (2025). (DOI: 10.1063/5.0296040) (abstract)
Phase Transition of Moire Edges in Interfacial Ferroelectrics, Z Guan and WC Fan and LQ Wei and W Cao and WY Tong and M Tian and N Wan and WH Sun and BB Chen and PH Xiang and CG Duan and N Zhong, ACS NANO, 19, 39220-39227 (2025). (DOI: 10.1021/acsnano.5c12740) (abstract)
Two-dimensional fluids under triangle-well-like interactions: A tunable phase behavior, AD Ríos-Roldán and VM Trejos and MA Chávez-Rojo and F Gámez and JA Moreno-Razo, JOURNAL OF CHEMICAL PHYSICS, 163, 174506 (2025). (DOI: 10.1063/5.0290002) (abstract)
How does flexibility shape anomalies in core-softened dimeric fluids?, LB Krott and TPO Nogueira and DFK Silva and JR Bordin, JOURNAL OF CHEMICAL PHYSICS, 163, 174908 (2025). (DOI: 10.1063/5.0300142) (abstract)
Carbon, oxygen, hydrogen, and carbon monoxide suction by graphene capillaries: A theoretical study, LF Basso and FJ Antonio and VA Rigo, JOURNAL OF APPLIED PHYSICS, 138, 174307 (2025). (DOI: 10.1063/5.0294147) (abstract)
Effect of cooling rate on the formation pathway of medium-range FCC nanocrystals: the role of MRCO in structural evolution, ZH Zhao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 25604-25612 (2025). (DOI: 10.1039/d5cp03039k) (abstract)
Weather-informed optimal scheduling of electric vehicle charging under extreme conditions: A case study from the Scottish islands, WZ Qin and P McCallum and L Souto and D Kirli, INTERNATIONAL JOURNAL OF ELECTRICAL POWER & ENERGY SYSTEMS, 172, 111329 (2025). (DOI: 10.1016/j.ijepes.2025.111329) (abstract)
Influence of crosslinks and entanglements on hydrogel reinforcement: insights from molecular dynamics simulations, PP Zhu and YM Fu, FRONTIERS IN MATERIALS, 12, 1695094 (2025). (DOI: 10.3389/fmats.2025.1695094) (abstract)
Why and When Merging Surface Nanobubbles Jump, YX Zhang and XY Zhang and D Lohse, PHYSICAL REVIEW LETTERS, 135, 194001 (2025). (DOI: 10.1103/s5pj-vmq8) (abstract)
Balancing hardness and transparency in high-alumina glass-ceramics by B2O3 addition, BB Ren and YX Liu and JN Yu and WK Huang and ZC Gong and H Jiang and T Wang and N Wang and X Huang and HX Hao, CERAMICS INTERNATIONAL, 51, 57874-57885 (2025). (DOI: 10.1016/j.ceramint.2025.10.005) (abstract)
Machine learning-enabled multiscale modeling of mechanical deformation of aluminum and Al-SiC nanocomposites, MS Hasan and H Bayat and W de Jong and WW Xu, MATERIALS & DESIGN, 260, 115063 (2025). (DOI: 10.1016/j.matdes.2025.115063) (abstract)
Molecular dynamics study of adhesion effects in spherical indentations of FCC metals, MA Garrido and S González-Tortuero and J Rodríguez, MATERIALS & DESIGN, 260, 115082 (2025). (DOI: 10.1016/j.matdes.2025.115082) (abstract)
Effect of magnetic unbalance coefficient in magnetron sputtering on CrN coating microstructure and properties: A multi-scale simulation and experimental study, ZH Ren and LW Zheng and GG Wang and YH Cao and HJ Chen and SS Xu, SURFACE & COATINGS TECHNOLOGY, 518, 132904 (2025). (DOI: 10.1016/j.surfcoat.2025.132904) (abstract)
An Inverse Layer-Dependent Frictional Response on the Surface of Graphene-Modified Diamond in a Low-Load Regime, SD Chen and Y Zheng and XS Xu and XJ Liu and QS Bai, ACS APPLIED NANO MATERIALS, 8, 22328-22338 (2025). (DOI: 10.1021/acsanm.5c04178) (abstract)
Non-invasive bioinert room-temperature quantum sensor from silicon carbide qubits, P Li and JY Zhou and S Li and P Udvarhelyi and JS Xu and CF Li and B Huang and GC Guo and A Gali, NATURE MATERIALS, 24 (2025). (DOI: 10.1038/s41563-025-02382-9) (abstract)
Phenyl Side Groups Enhance Phonon Transport in Rubrene Crystals, XT Xu and JZ Xu and YQ Cai and N Chowdhury and C Zhang and DG Cahill and L Chen and CD Frisbie and XJ Wang, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 42803-42814 (2025). (DOI: 10.1021/jacs.5c15105) (abstract)
Sustainable nanocomposite coatings for the protection of historic building surfaces: molecular simulation, JJ Li, JOURNAL OF MOLECULAR MODELING, 31, 316 (2025). (DOI: 10.1007/s00894-025-06566-7) (abstract)
Rapid and automated alloy design with graph neural network-powered large language model-driven multi-agent AI, A Ghafarollahi and MJ Buehler, MRS BULLETIN, 50, 1309-1324 (2025). (DOI: 10.1557/s43577-025-00953-4) (abstract)
A machine learning-based framework for predicting the solute segregation energy in bicrystal and nanocrystalline grain boundaries, RK Jha and R Kumar and RS Varsheni and S Mandal, JOURNAL OF MATERIALS SCIENCE, 60, 23502-23525 (2025). (DOI: 10.1007/s10853-025-11797-3) (abstract)
Equilibration of ion distribution at polymer/ceramic interfaces, M Kozdra and L Hölzer and D Brandell and A Heuer, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 24918-24931 (2025). (DOI: 10.1039/d5cp01988e) (abstract)
Anomalous dynamic recrystallization during hot deformation in refractory high entropy superalloy: the role of grain boundary chemistry, Y Zhang and HY Li and JX Xu and YR Wang and W Wu and FH Cao and Z Peng and Y Chen and LH Dai, INTERNATIONAL JOURNAL OF PLASTICITY, 195, 104536 (2025). (DOI: 10.1016/j.ijplas.2025.104536) (abstract)
Non-Equilibrium Molecular Dynamics Simulations of Different Base Oils (Mineral and Vegetable) and an Oil Blend, J Nasr and DL Cursaru, LUBRICANTS, 13, 486 (2025). (DOI: 10.3390/lubricants13110486) (abstract)
Mitigation of nano-polystyrene in water: Delving into the mechanism of zeolite adsorption, J Hong and S Kim and GB Song and B Kim and MG Choi and S Kim and JH Kim and Y Lee and HS Cho and S Hong, JOURNAL OF WATER PROCESS ENGINEERING, 79, 108999 (2025). (DOI: 10.1016/j.jwpe.2025.108999) (abstract)
Nivolumab in combination with R-CHOP for treatment-naïve diffuse large B-cell lymphoma: an evaluation of safety and efficacy, O Odetola and S Ma and J Winter and B Pro and I Roy and P Xie and B Zhang and Q Chen and GP Koulogeorgas and XL Mi and RH Chen and Y Ma and XD Tang and R Bayer and R Eisner and V Nelson and H Shaikh and D Tsarwhas and F Saghir and P Venugopal and LI Gordon and R Karmali, BLOOD ADVANCES, 9, 5616-5625 (2025). (DOI: 10.1182/bloodadvances.2025016298) (abstract)
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Atomic Understanding of the Formation Mechanism of Nanoscratches on the Surface of Indium Phosphide in Different Tool Directions, ZL Bai and JY Deng and XN Wen and JC Geng and H Wei and HB Liu and F Qiu and F Hui, LANGMUIR, 41, 30209-30223 (2025). (DOI: 10.1021/acs.langmuir.5c03701) (abstract)
Elucidating oxide-ion and proton transport in ionic conductors using machine learning potentials, Y Zhou and S Fop and AC Mclaughlin and JA Dawson, NPJ COMPUTATIONAL MATERIALS, 11, 328 (2025). (DOI: 10.1038/s41524-025-01807-y) (abstract)
Revealing the Combustion and Fluorination of Aluminum in HF/O2 Atmospheres by Molecular Dynamics Simulations, JH Han and MJ Wen and XY Chang and ZH Zhou and DP Chen and QZ Chu, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 20506-20516 (2025). (DOI: 10.1021/acs.jpcc.5c01242) (abstract)
Spatially confined hydration for robust underwater adhesion, G Lu and R Ma and J Lu and YH Chang and M Li and E Saiz, SCIENCE ADVANCES, 11, eaea3097 (2025). (DOI: 10.1126/sciadv.aea3097) (abstract)
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Coupling Molecular and Cellular Dynamics in a Large-Scale Monte Carlo Simulation, J Chaiken and A Ifrach and J Sajman and E Sherman, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 26, 10763 (2025). (DOI: 10.3390/ijms262110763) (abstract)
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Ligament-Size Effects on the Mechanical Behavior of Au/Cu Dual-Phase Spinodoid Nanocubes, JJ Bian and L Yang, CRYSTALS, 15, 957 (2025). (DOI: 10.3390/cryst15110957) (abstract)
Nanoscale Wear Mechanism of a Single α-Quartz Gouge Particle and Its Role in Friction Evolution, S Li and E Fukuyama, JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 130, e2025JB031962 (2025). (DOI: 10.1029/2025JB031962) (abstract)
Vertically Aligned Sub-Nanometer Channel Arrays Endow Chemically Robust PBI Membranes with High Ion Sieving Selectivity, FF Xu and YH Gu and ZW Liu and LY Jiang and JX Zhao and R Huang and PC Yang and L Cai and YJ Zhao and M Wang and SB Lyu and HZ Xue and ZG Hu and JL Duan, ACS APPLIED POLYMER MATERIALS, 7, 15041-15049 (2025). (DOI: 10.1021/acsapm.5c03325) (abstract)
Hybridization engineering in Er-activated silicate glass fiber for high repetition rate and sub-100 fs mode-locked laser, Y Han and YP Huang and Z Liu and SY Cao and YY Zong and HC Tian and X Feng and HH Cheng and SF Zhou, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 109 (2025). (DOI: 10.1111/jace.70311) (abstract)
ReaxFF Parameter Set for Boron Clusters and Icosahedral Boron Crystals: Comparison with Density Functional Theory and Machine-Learning Potentials, A Ahmadisharaf and ACT Van Duin and B Liu and D Evans and S Sabouri and J Comer, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 22319-22333 (2025). (DOI: 10.1021/acs.jpcc.5c04822) (abstract)
A survey of research on the control of strip thickness and flatness in longitudinal rolling, AV Kozhevnikov and MM Skripalenko and IA Kozhevnikova and MN Skripalenko, METALLURGIST, 69, 1081-1093 (2025). (DOI: 10.1007/s11015-025-02032-0) (abstract)
Molecular dynamics simulations on the effect of solvent and supersaturation on the aggregation behaviour in carbamazepine, M Sharma and S Saha, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 25342-25351 (2025). (DOI: 10.1039/d5cp03059e) (abstract)
Microscopic Exploration of Water Permeation and Ion Rejection for Edge Amine-Functionalized GO Nanoslits, YF Pei and WJ Li and XN Yang, MEMBRANES, 15, 334 (2025). (DOI: 10.3390/membranes15110334) (abstract)
Hydrodynamic interactions of two nearby flagellated microswimmers, CJ Mo and CX Mo and QF Fu and LJ Yang and LF Chen, PHYSICAL REVIEW E, 112, 055101 (2025). (DOI: 10.1103/vltv- sqsj) (abstract)
Chemical propulsion of hemozoin crystal motion in malaria parasites, EM Hastingsa and T Skora and KR Carney and HC Fu and TC Bidone and PA Sigala, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2513845122 (2025). (DOI: 10.1073/pnas.2513845122) (abstract)
Atomic origins of dislocation pinning in oxide dispersion strengthened alloys, JP Tavenner and M Mendelev and A Bezold and MJ Mills and TM Smith and JW Lawson, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 445001 (2025). (DOI: 10.1088/1361-648X/ae1340) (abstract)
Comparative analysis of classical and machine learning models for predicting the mechanical properties of pristine and defective 2D coinage metals, K Kashmarizad and F Alavi and MMS Fakhrabadi, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 1053 (2025). (DOI: 10.1140/epjp/s13360-025-06986-7) (abstract)
Optimized Asteroid Rotation and Shape Modeling through an Integrated Shape-from-silhouette and Optical Flow Approach, Y Liu and B Wu and HL Li, ASTRONOMICAL JOURNAL, 170, 285 (2025). (DOI: 10.3847/1538-3881/ae07d4) (abstract)
Prediction of Rotary Drilling Rate of Penetration in Surface Mines Using Machine Learning Techniques, Z Nabavi and S Hosseini and JK Hamidi and M Monjezi and F Hasheminasab and AN Vardin and M Hasanipanah, ROCK MECHANICS AND ROCK ENGINEERING (2025). (DOI: 10.1007/s00603-025-05014-5) (abstract)
Thermal Property and Structure of Toxic Fluoride Molten Salt for Efficient Nuclear Energy Application Using Machine Learning Molecular Dynamics, HQ Tian and TY Liu and XY Lan, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 11862-11871 (2025). (DOI: 10.1021/acs.jpcb.5c06761) (abstract)
On the Relation between Hamaker Constant and Contact Line Friction, S Biswas and S Chatterjee and S DasGupta and M Chakraborty, LANGMUIR, 41, 30351-30359 (2025). (DOI: 10.1021/acs.langmuir.5c03947) (abstract)
How soft is too soft? Tuning order and disorder in dimeric core-soft colloids with bond flexibility, LB Krott and DFK Silva and AD Ríos- Roldán and VM Trejos and JA Moreno-Razo and JR Bordin, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 445101 (2025). (DOI: 10.1088/1361-648X/ae170f) (abstract)
Navigating the Role of Generative AI in Shaping Self-Efficacy and Design Thinking Process of Novice Designers: A Case Study in Sustainable Design Education, M Li and YN Li and CY He and HX Wang and JQ Zhong and SX Jiang and MT He and ZN Qiao and JW Chen and Y Yin and R Lc and J Han and ZY Yang and M Shidujaman, INTERNATIONAL JOURNAL OF HUMAN-COMPUTER INTERACTION (2025). (DOI: 10.1080/10447318.2025.2575582) (abstract)
Block Copolymer Aided Controllable Design of Colloidal Molecules by DNA-programmable Assembly, XD Qiu and H Tang and R Wang, CHINESE JOURNAL OF POLYMER SCIENCE, 43, 2213-2221 (2025). (DOI: 10.1007/s10118-025-3424-5) (abstract)
A Computational Renaissance in High-Energy Density Materials (HEDMs) Research, HX Gao and JS Murray and JM Shreeve, CHEMICAL REVIEWS, 125, 10342-10456 (2025). (DOI: 10.1021/acs.chemrev.5c00232) (abstract)
On-the-fly machine learning force fields for alkali silicate glasses, S Ganisetti and T Du and NMA Krishnan and MM Smedskjaer, PHYSICAL REVIEW MATERIALS, 9, 115601 (2025). (DOI: 10.1103/qrgw- zxhf) (abstract)
Functional group selection and topological effects in concrete transport inhibitors: Nano-mechanisms and design principles, CB Liu and QJ Li and P Wang and Y Zhang and XP Wang and DS Hou and C Lu and XM Zhou and MH Wang, CASE STUDIES IN CONSTRUCTION MATERIALS, 23, e05363 (2025). (DOI: 10.1016/j.cscm.2025.e05363) (abstract)
Unveiling interfacial migration and atomic diffusion in graphene- reinforced high-entropy alloys, PF Wu and W Zhang and WY Feng and CQ Lin and GJ Sun and ZD Lin and MB Liu, JOURNAL OF ALLOYS AND COMPOUNDS, 1045, 184822 (2025). (DOI: 10.1016/j.jallcom.2025.184822) (abstract)
Jpx RNA controls Xist induction through spatial reorganization of the mouse X-inactivation center, HJ Oh and P Das and R Blum and AJ Kriz and HG Lee and YW Lee and JT Lee, DEVELOPMENTAL CELL, 60, 2850-2861 (2025). (DOI: 10.1016/j.devcel.2025.06.028) (abstract)
Electropulsing Treatment Overcomes the Strength-Ductility Trade-Off of Cold-Drawn Pearlitic Steel Wire, HC Zhang and YL Chen and YH Sun and ZY Ni, STEEL RESEARCH INTERNATIONAL (2025). (DOI: 10.1002/srin.202500788) (abstract)
Effect of γ′ phase orientation on the mechanical properties of γ′/γ" coprecipitation phase in ATI 718Plus superalloys, LL Yang and K Sun and C Chen and F Dang, JOURNAL OF MATERIALS SCIENCE, 60, 22880-22898 (2025). (DOI: 10.1007/s10853-025-11663-2) (abstract)
Avalanche Dynamics in Stick-Slip Cutting of Molybdenum Disulfide, P Koczanowski and P Nicolini and H Khaksar and E Gnecco, SMALL, 21 (2025). (DOI: 10.1002/smll.202510186) (abstract)
First-principles calculations of hydrogen trapping energy at an edge dislocation core in iron, M Yamaguchi and K Ebihara and M Itakura, SCRIPTA MATERIALIA, 268, 116887 (2025). (DOI: 10.1016/j.scriptamat.2025.116887) (abstract)
Hysteresis at Low Relative Humidity on Vapor Sorption Isotherm of Na- Montmorillonite, YJ Wang and LM Hu and ZY Yin and PY Hicher and YD Wu, JOURNAL OF GEOTECHNICAL AND GEOENVIRONMENTAL ENGINEERING, 151, 04025136 (2025). (DOI: 10.1061/JGGEFK.GTENG-13726) (abstract)
Hydrogen-Reduced Dislocation Line Tension in the Face-Centered Cubic Nickel, J Huang and T Gu and DK Chen, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 92, 111003 (2025). (DOI: 10.1115/1.4068962) (abstract)
Tuning electrode wettability to optimize nanobubble nucleation and reaction rates in water electrolysis, ZL Wang and YX Yu and MK Qin and H Jiang and ZJ Guo and L Bai and LM Wang and XC Zhang and XP Zhang and YW Liu, CHEMICAL ENGINEERING JOURNAL, 523, 168725 (2025). (DOI: 10.1016/j.cej.2025.168725) (abstract)
A molecular dynamics study of bubble nucleation on grooved surfaces: Effects of wettability and heat flux, M Yu and BH Li and LF Wu and LX Ma and XW Meng and YZ Tang, CHINESE PHYSICS B, 34, 114703 (2025). (DOI: 10.1088/1674-1056/ae0896) (abstract)
Unveiling the role of Ni micro alloying in friction and wear behavior of Fe/Cu bimetallic interfaces: A synergistic molecular dynamics and experimental approach, Q Li and JH Sun and JW Sun and MJ Wang and B Chen and HG Shou and GW Zhang and HX Zheng, SURFACES AND INTERFACES, 76, 107938 (2025). (DOI: 10.1016/j.surfin.2025.107938) (abstract)
Tensile behavior and mechanical properties of single-crystal AlN under uniaxial tension loading, Y He and KY Wang and ML Tang and L Fan and JT Sun, PHYSICA SCRIPTA, 100, 115402 (2025). (DOI: 10.1088/1402-4896/ae1557) (abstract)
Molecular dynamics simulation study of neutron irradiation damage in hexagonal boron nitride (h-BN), S Liu and CY Fan and HJ Zhang and XA Liang and CY Chen and L Zhang and WW Wu and J Qiu, RADIATION EFFECTS AND DEFECTS IN SOLIDS (2025). (DOI: 10.1080/10420150.2025.2581618) (abstract)
Molecular Dynamics Simulation of Directional Rapid Solidification in Nickel-Based Superalloys, L Cao and WG Jiang and J Wang and T Chen and LH Mao and CX Hu, RARE METAL MATERIALS AND ENGINEERING, 54, 2825-2832 (2025). (DOI: 10.12442/j.issn.1002-185X.20240323) (abstract)
Boosting lubrication and wear resistance by alkyl chain-dominated network design for balanced confinement effect in supramolecular gels, CM Qi and A Xie and YL Zhang and HZ Xu and MQ Wu and J Tang and LY Bao and YY Bai and XG Wang and MR Cai and F Zhou, NANO RESEARCH, 18, 94908072 (2025). (DOI: 10.26599/NR.2025.94908072) (abstract)
Hybrid polishing of mm-TSVs using laser cavitation-driven micro- abrasive erosion and laser-enhanced electrochemical corrosion, H Zhu and WJ Zhang and WB Xie and ZY Zhang and J Wang and YX Ye and K Xu and M Chen and Y Liu and JQ Wu and JT Wang, JOURNAL OF MANUFACTURING PROCESSES, 155, 1113-1132 (2025). (DOI: 10.1016/j.jmapro.2025.10.070) (abstract)
Molecular dynamics study incorporating regression analysis: Quantitative effects of sinusoidal protrusions and wettability on water phase transition containing insoluble gases, BH Li and YJ Gao and M Yu and LF Wu and LX Ma and YZ Tang, CHINESE PHYSICS B, 34, 114704 (2025). (DOI: 10.1088/1674-1056/ae0894) (abstract)
Molecular dynamics simulations of interfacial nanomechanics in Al/Ni structures: Adhesion, friction, and tension, O Aluko and Y Aboelkassem, AIP ADVANCES, 15, 115304 (2025). (DOI: 10.1063/5.0274957) (abstract)
Molecular dynamics simulation of amorphous silica polishing using spherical alumina abrasive, HL Gao and JB Meng and XJ Dong and ZX Zheng and X Zou and YW Gao and YS Li, PHYSICA SCRIPTA, 100, 115935 (2025). (DOI: 10.1088/1402-4896/ae1a20) (abstract)
Electrohydrodynamic charge depletion at EMIM-EtSO4 interfaces: Atomistic mechanisms of emission mode transitions under electric fields, WY He and LP Su and ZP Yao and SQ Cui and TG Fang and SQ Li, PHYSICS OF FLUIDS, 37, 112012 (2025). (DOI: 10.1063/5.0296503) (abstract)
How cryogenic surface properties govern CO2 crystal nucleation: Molecular simulations of lattice constants and wettability effects, R He and ZY Ren and JW Deng and BB Wang and HR Li, PHYSICS OF FLUIDS, 37, 117121 (2025). (DOI: 10.1063/5.0292042) (abstract)
VASPilot: MCP-facilitated multi-agent intelligence for autonomous VASP simulations, JX Liu and TN Zhu and CY Ye and Z Fang and HM Weng and QS Wu, CHINESE PHYSICS B, 34, 117106 (2025). (DOI: 10.1088/1674-1056/ae0681) (abstract)
Numerical studies of size effects on resistivity in an oxidized CuAl2 film, T Tanaka, APPLIED PHYSICS EXPRESS, 18, 114002 (2025). (DOI: 10.35848/1882-0786/ae1651) (abstract)
Healing effect of sub-Tg thermal cycling on a Cu64Zr36 metallic glass: a molecular dynamics simulation study, A Khan and SJ Zhao and JC Qiao and B Wang and GJ Lyu, PHYSICA SCRIPTA, 100, 115937 (2025). (DOI: 10.1088/1402-4896/ae1add) (abstract)
Molecular dynamics investigation of the aqueous film barrier to CO2 transport and miscibility with oil for geological storage and enhanced oil recovery processes, YM Hao and LQ Yang and SY Zhan and ZF Li and GZ Lv and YQ Sun and R Liu and J Wang and F Yang, PHYSICS OF FLUIDS, 37, 112017 (2025). (DOI: 10.1063/5.0294257) (abstract)
Efficient thermal rectification in nitrogen-doped carbon nanotube heterostructures, ZB Xing and YG Liu and HC Liu and YH Wang and C Zhang and N Wu, CHINESE PHYSICS B, 34, 116101 (2025). (DOI: 10.1088/1674-1056/adfdc4) (abstract)
Order parameter for non-equilibrium dissipation and ideal glass, JY Jiang and L Gao and HB Yu, REPORTS ON PROGRESS IN PHYSICS, 88, 118002 (2025). (DOI: 10.1088/1361-6633/ae1a15) (abstract)
Molecular insights on the mechanism of α1-antitrypsin condensate formation and maturation, I Sanchez-Burgos and AR Tejedor and R Collepardo-Guevara and JB de la Serna and JR Espinosa, PLOS COMPUTATIONAL BIOLOGY, 21, e1013634 (2025). (DOI: 10.1371/journal.pcbi.1013634) (abstract)
MAO: A Framework for Process Model Generation With Multi-Agent Orchestration, LL Lin and YM Jin and YM Zhou and WL Chen and C Qian, IEEE TRANSACTIONS ON SERVICES COMPUTING, 18, 3987-4000 (2025). (DOI: 10.1109/TSC.2025.3611816) (abstract)
Impact of γ/α2 phase and interface on the wear of biphasic titanium- aluminum alloys under lateral vibration friction, M Zheng and Q Lu and ZY Zhou and J Li and WT Shi and H Tan and ZX Zhu, INTERMETALLICS, 186, 108960 (2025). (DOI: 10.1016/j.intermet.2025.108960) (abstract)
A robust machine learned interatomic potential for Nb: collision cascade simulations with accurate non-equilibrium properties, U Bhardwaj and V Mishra and S Mondal and M Warrier, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 075001 (2025). (DOI: 10.1088/1361-651X/ae0505) (abstract)
Molecular dynamics modeling for nanoindentation effects of puckered arsenene, YK Zhang and M Tajadod and JH Li and DX Pan, JOURNAL OF MICROMECHANICS AND MICROENGINEERING, 35, 105001 (2025). (DOI: 10.1088/1361-6439/ae0944) (abstract)
Understanding of mechanical behavior of FeMnCoCr high entropy alloy nanowire with varying mean grain size: an atomistic approach, XY Tang and BJ Wang and HT Zhang and YY Chen and Y Li and H Yang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 075004 (2025). (DOI: 10.1088/1361-651X/ae0c28) (abstract)
Atomistic modeling of the mechanical properties and deformation behavior of lithium, LCP dos Santos and D Grüner and R Spatschek, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 075007 (2025). (DOI: 10.1088/1361-651X/ae0b9c) (abstract)
Material point method vs. finite element method: a comparative study of scratch test modeling, AMV Herr and M Varga and MR Ripoll and SJ Eder, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 075010 (2025). (DOI: 10.1088/1361-651X/ae0ce5) (abstract)
Molecular dynamics study on the influence of strain rate, temperature, and defect density on the mechanical properties of Nb2C MXene, MA Rahman and M Hasan and J Islam and MS Islam and WR Sajal, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 33, 075011 (2025). (DOI: 10.1088/1361-651X/ae0c27) (abstract)
Insights into microscale crack propagation and fracture toughness in rare-earth zirconates through high-throughput molecular dynamics calculation, YJ Feng and BF Zhu and Y Han and P Zhang and XY Liu and W Pan and CL Wan, INTERNATIONAL JOURNAL OF APPLIED CERAMIC TECHNOLOGY, 23 (2025). (DOI: 10.1111/ijac.70091) (abstract)
Simulations of Myosin-Dependent Vesicle Clustering and Actin-Based Propulsion in Plant Cells, L Vidali and AM Pilarcik and JC Zarate and G Galotto and JP Bibeau, CYTOSKELETON (2025). (DOI: 10.1002/cm.70058) (abstract)
Capillary Forces in Nanochannels of Two-Dimensional Covalent Organic Frameworks during Water Sorption, CJ Kang and SA Mohamed and KX Yu and XS Shi and W Zhao and H Li and ZQ Zhang and JY Ren and QX Liu and T Chen and NX Zhu and CQ Ji and JW Jiang and D Zhao, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 41747-41755 (2025). (DOI: 10.1021/jacs.5c13766) (abstract)
Unveiling the Structural Factors Governing the Diffusion of Ethene in Small-Pore Zeolites through Machine Learning, J Ping and K Muraoka and ZD Liu and A Nakayama, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 11673-11682 (2025). (DOI: 10.1021/acs.jpclett.5c02629) (abstract)
Similarity Metric for Data Optimization and Efficient Training of Reactive Machine Learning Force Fields for Hydrocarbon Radiolysis, K Kim and MP Kroonblawd and N Goldman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 11079-11092 (2025). (DOI: 10.1021/acs.jctc.5c01301) (abstract)
Study on the Adsorption Performance of Ionic Liquids Based on Molecular Dynamics and Interpretable Machine Learning, FQ Fan and H Yu and YQ Huang and XG Li and XS Fu, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 65, 12305-12312 (2025). (DOI: 10.1021/acs.jcim.5c01402) (abstract)
From Molecular Clusters to Liquid Phase Transition: Predictive Modeling of Adsorption and Evaporation in Nanoporous Materials, ZT He and CM Wu and JJ Yu and YR Li, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 21827-21838 (2025). (DOI: 10.1021/acs.iecr.5c00601) (abstract)
Coarse-Graining of Slit-Confined Star Polymers in Solvents of Varying Quality, RA Farimani and CN Likos, MACROMOLECULES, 58, 11827-11840 (2025). (DOI: 10.1021/acs.macromol.5c01343) (abstract)
Curved graphite precursors enable cubic-hexagonal diamond heterostructures with unprecedented toughness-hardness synergy, XC Ma and D Wang and M Lian and XL Wang and C You and YF Ge and GQ Sun and HT Liu and YT Hou and Q Tao and Q Li and PW Zhu and T Cui, SCIENCE ADVANCES, 11, eaea3692 (2025). (DOI: 10.1126/sciadv.aea3692) (abstract)
Upgrading Sustainability in Clean Energy: Optimization for Proton Exchange Membrane Fuel Cells Using Heterogeneous Comprehensive Learning Bald Eagle Search Algorithm, AK Ali and AN Hussain and MA Al-Obaidi and S Al-Anssari, SUSTAINABILITY, 17, 9729 (2025). (DOI: 10.3390/su17219729) (abstract)
Machine learning assisted modeling of amorphous TiO2-doped GeO2 for advanced LIGO mirror coatings, J Jiang and R Zhang and K Prasai and R Bassiri and JN Fry and MM Fejer and HP Cheng, PHYSICAL REVIEW MATERIALS, 9, 105604 (2025). (DOI: 10.1103/rbbq- qcb3) (abstract)
Efficient machine learning interatomic potentials robust for liquid and multiple solid polymorphs of NaF and KF, Z Fan and ML Whittaker and M Asta, PHYSICAL REVIEW MATERIALS, 9, 103406 (2025). (DOI: 10.1103/xbfm- clgd) (abstract)
Influence of temperature on the bonding behavior of GaN on diamond with Ta-Au interlayer: Insights from molecular dynamics simulations, SL Li and XY Chen and FC Liu and HY Jiang and JN Li and KN Tu and QL Sun, DIAMOND AND RELATED MATERIALS, 160, 113013 (2025). (DOI: 10.1016/j.diamond.2025.113013) (abstract)
Elucidating the mechanism of phenol exclusion and water permeation in graphyne anopore membranes: A combined DFT and reactive MD simulation study, G Chen and T Wu and ZY Zou and YF Wu, DIAMOND AND RELATED MATERIALS, 160, 113012 (2025). (DOI: 10.1016/j.diamond.2025.113012) (abstract)
HEA@RGO synergistically reinforced Al6061 composites: Interface reaction of in-situ formed Al9Cr3Si diffusion layer, mechanical properties and deformation mechanism, HD Wang and HW Zhao and Y Wang and N Guo and K Wang and H Liu and ZN Li and YP Wei, JOURNAL OF ALLOYS AND COMPOUNDS, 1045, 184703 (2025). (DOI: 10.1016/j.jallcom.2025.184703) (abstract)
Mapping the fracture regimes of nanocrystalline 3C-SiC: a multi- parameter molecular dynamics study on grain size, crack, and thermo- mechanical loading, QY Li and CK Song and K Guan and ZY Lu and XH Yang and LT Bai and QF Zeng and JT Liu, JOURNAL OF MATERIALS SCIENCE, 60, 22757-22775 (2025). (DOI: 10.1007/s10853-025-11757-x) (abstract)
Modeling Diffusion in Metal-Organic Frameworks Using On-the-fly Probability Enhanced Sampling-Based Machine Learning Potentials, SK Ethirajan and AR Kulkarni, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 11197-11209 (2025). (DOI: 10.1021/acs.jctc.5c01191) (abstract)
Comprehensive Insights into the Role of Hydrogen Bonds in the Anaerobic Fermentation of Insoluble Exopolysaccharides in Waste Activated Sludge: Taking Chondroitin Sulfate as an Example, XC Huang and SJ Zheng and YL Hu and YE Cao and YY Liu and K Dai and RJ Zeng and F Zhang, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 59, 26281-26291 (2025). (DOI: 10.1021/acs.est.5c11116) (abstract)
Exploring the Evolution of Water Structures on ZnO Surfaces Using Deep Learning, H Liang and CH Ye and T Zeng and JZ Zhang and XK Gu, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 20436-20445 (2025). (DOI: 10.1021/acs.jpcc.5c06131) (abstract)
Molecular dynamics simulation of calcium and sodium ion migration in geopolymer formation and mechanical properties, DM Wang and KJ Wang and F Zhang, JOURNAL OF MATERIALS SCIENCE, 60, 22726-22756 (2025). (DOI: 10.1007/s10853-025-11733-5) (abstract)
Microscopic structure of lead-silicate glass and its correlation with thermal, mechanical, and radiation shielding properties, P Sahu and MA Sheikh, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 935 (2025). (DOI: 10.1007/s00339-025-08983-0) (abstract)
Stability of graphene hyperbolic pseudospheres under harsh conditions, TPC Klaver and R Gabbrielli and V Tynianska and A Iorio and D Legut, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 937 (2025). (DOI: 10.1007/s00339-025-09040-6) (abstract)
A universal entropic pulling force caused by binding, HW Zuo and FJ Tian and C Zhang and QY Qiu and YJ Zheng and H He and JH Zhang and XH Zhang and L Dai, NATURE COMMUNICATIONS, 16, 9604 (2025). (DOI: 10.1038/s41467-025-64670-x) (abstract)
Grand Canonical Monte Carlo Simulations for Hydrogen Adsorption on Metal Surfaces Using Neural Network Potentials, T Kanno and T Ikeda and A Nakayama, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 10755-10764 (2025). (DOI: 10.1021/acs.jctc.5c01344) (abstract)
Graphene oxide-based and porous nanocarriers for drug delivery developed with computational and experimental approaches, ÖZ Güner- Yilmaz and B Kocaaga and A Yilmaz and M Balcik and O Kurkcuoglu and FA Sungur and R Yavuz and N Karatepe and M Tatlier and A Sirkecioglu and S Hooshmand and MA Miavaghi and MA Zabara and A Yürüm and MK Bayazit and S Batirel and FS Güner, SURFACES AND INTERFACES, 76, 107860 (2025). (DOI: 10.1016/j.surfin.2025.107860) (abstract)
Multiscale modeling approach for alloy design: Application to aluminium alloys with a focus on formability, A Gupta and SK Maurya and S Ardham and P Srimannarayana and G Tennyson, SOLID STATE COMMUNICATIONS, 406, 116213 (2025). (DOI: 10.1016/j.ssc.2025.116213) (abstract)
Atomistic insights into the superior interfacial mechanics of basalt fiber-reinforced cementitious nanocomposite, XF Liu and R Yang and JB Wang and Y Liu and Y Fan and YH He and E Oterkus and XQ He, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 109 (2025). (DOI: 10.1111/jace.70349) (abstract)
Intrinsic Pore Architecture of a Two-Dimensional MOF: A Blueprint for Overcoming the Permeability-Selectivity Trade-Off in Desalination, D Fan and K Zheng and S Naskar and G Maurin, CHEMISTRY OF MATERIALS, 37, 8627-8635 (2025). (DOI: 10.1021/acs.chemmater.5c01510) (abstract)
Stabilization of Preternatural Barium Oxidation States as an Unexpected Byproduct of β-Decay: Discovery of a New Halide Semiconductor Alloy, AS Fuhr and DG Abrecht and C Weber and BG Sumpter, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 20100-20111 (2025). (DOI: 10.1021/acs.jpcc.5c05485) (abstract)
Frictional Unlocking and Energy-Controlled Constrained Densification in Nanoparticle Networks, NFGM Bigan and J Wang and M Pascual and A Guitton and M Ben Haddada and A M'Barki and E Tosatti and A Nigues and A Siria, ACS NANO, 19, 38781-38791 (2025). (DOI: 10.1021/acsnano.5c15149) (abstract)
Texture-engineered fabrication of ultraflat, 6-inch single-crystal Cu(111) wafers, JX Shao and YS Zhu and JH Liao and S Lou and SW Wang and QM Zhang and YS Ge and MY Wei and ZN Hu and MT Zhu and G Chen and S Li and YX Zhao and SY Wang and JC Zhang and W Wei and NP Lu and XC Sun and L Lin and KC Jia and ZF Liu, SCIENCE ADVANCES, 11, eady1943 (2025). (DOI: 10.1126/sciadv.ady1943) (abstract)
Wearable solar fluidic system, XY Meng and X Wang and BY Yu and Q Zhan and ZY Tao and W Liu and TY Miao and AG Song and WB Lu and YM Sun and YQ Dai and YJ Xiong, SCIENCE ADVANCES, 11, eaea1399 (2025). (DOI: 10.1126/sciadv.aea1399) (abstract)
Precision mapping of equilibrium disclination strain in pentagonally twinned nanostructures, ZH Cheng and CQ Shi and KJ Zhao and M Engel and MR Jones and Y Han, SCIENCE ADVANCES, 11, eaea9781 (2025). (DOI: 10.1126/sciadv.aea9781) (abstract)
Recent progress in molecular dynamics approaches for phenolic resins, MY Fan and BL Xu and YY Yang and SN Dai and LR Song and J Yang, JOURNAL OF POLYMER RESEARCH, 32, 406 (2025). (DOI: 10.1007/s10965-025-04621-8) (abstract)
Competing effect of activity and non-inert crowding on the dynamics of self-propelled tracer particles, B Simma and V Garg and R Ramana and AR Maity and SK Ghosh, SCIENTIFIC REPORTS, 15, 37869 (2025). (DOI: 10.1038/s41598-025-21741-9) (abstract)
Quantitative Assessment of Free and Adsorbed Shale Oil in Kerogen Pores Using Molecular Dynamics Simulations and Experiment Characterization, YH Guo and L Sima and L Wang and S Tang and J Li and WJ Jin and BW Liu and BJ Li, ENERGIES, 18, 5695 (2025). (DOI: 10.3390/en18215695) (abstract)
State-of-Charge-Dependent Anisotropic Lithium Diffusion and Stress Development in Ni-Rich NMC Cathodes: A Multiscale Simulation Study, IU Haq and HU Hassan and S Lee, APPLIED SCIENCES-BASEL, 15, 11566 (2025). (DOI: 10.3390/app152111566) (abstract)
Premelting in dissolution of cemented carbides, M Nourazar and PA Korzhavyi, PHYSICAL REVIEW MATERIALS, 9, 103404 (2025). (DOI: 10.1103/35tp-fss7) (abstract)
MD simulation study on the effects of point defects and Re on the mechanical properties of nickel-based single-crystal superalloys, YN Zhang and JJ Yang and FL Jing, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 35, 1011-1024 (2025). (DOI: 10.1016/j.pnsc.2025.09.001) (abstract)
Insights into the GB effects on the self-diffusion, tensile deformation and pre-crack self-healing in UO2: Deep learning molecular dynamics simulations, HW Bao and Z Guo and DM Peng and ZP Sun and Y Li and Y Xin and F Ma, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 35, 986-1000 (2025). (DOI: 10.1016/j.pnsc.2025.08.002) (abstract)
Effects of overburden pressure on granular shear flows: Multiplicity and chaos, A Erram and M Bose and PS Goswami and D Khakhar, PHYSICAL REVIEW E, 112, 045430 (2025). (DOI: 10.1103/26m8-q6nl) (abstract)
Load and Velocity Dependence of Friction at Iron-Silica Interfaces: An Atomic-Scale Study, X Jiao and GC Huang and OW Chen and Q Cheng and CC Peng and GQ Wang, COATINGS, 15, 1252 (2025). (DOI: 10.3390/coatings15111252) (abstract)
Structure, dynamics, and electrochemistry of choline chloride/ethylene glycol eutectic solvents at an electrode surface explored by molecular dynamics simulations, Y Zhang and EJ Maginn, JOURNAL OF CHEMICAL PHYSICS, 163, 164701 (2025). (DOI: 10.1063/5.0296729) (abstract)
Machine learning many-body potentials for charged colloids in primitive 1:1 electrolytes, T ter Rele and G Campos-Villalobos and R van Roij and M Dijkstra, JOURNAL OF CHEMICAL PHYSICS, 163, 164106 (2025). (DOI: 10.1063/5.0291389) (abstract)
Molecular dynamics study of pervaporation of water-methanol mixtures through graphene nanotubes, S Mosca and CM Carlevaro and E Lomba, JOURNAL OF CHEMICAL PHYSICS, 163, 164501 (2025). (DOI: 10.1063/5.0299861) (abstract)
Packing and ejection of a semiflexible polymer in a capsid: Effect of helicity, S Dhali and G Upadhyay and A Chaudhuri and AK Dasanna, JOURNAL OF CHEMICAL PHYSICS, 163, 164901 (2025). (DOI: 10.1063/5.0292735) (abstract)
How to control a polymer conformation using active forces and sequence design, A Buglakov and A Chertovich, JOURNAL OF CHEMICAL PHYSICS, 163, 164903 (2025). (DOI: 10.1063/5.0297846) (abstract)
When does a nanoparticle become a cluster?, S Bose and A Floris and M Rajendiran and B D'Aguanno, JOURNAL OF CHEMICAL PHYSICS, 163, 164108 (2025). (DOI: 10.1063/5.0280263) (abstract)
Mechanical properties of nanoporous TiO2: Atomistic simulations and experiments, JI Ramallo and RI Gonzalez and MC Fuertes and EM Bringa, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 109 (2025). (DOI: 10.1111/jace.70333) (abstract)
Templating Effect of Graphene/Graphene Oxide on the Self-Organization of Conducting Polymers, T Haciefendioglu and E Özdemir and E Yildirim, CHEMPHYSCHEM, 26 (2025). (DOI: 10.1002/cphc.202500185) (abstract)
Optimal structural design of helicopter components using tornado optimizer with Coriolis forces, BS Yildiz and P Mehta and AR Yildiz, MATERIALS TESTING, 67, 1915-1923 (2025). (DOI: 10.1515/mt-2025-0344) (abstract)
Potential-Dependent Interfacial Proton Dynamics Promote NRR on Mo- Anchored Holey Graphene: Success of Dynamics and Failure of Static Models, DS Teja and BS Mallik, JOURNAL OF PHYSICAL CHEMISTRY C (2025). (DOI: 10.1021/acs.jpcc.5c06123) (abstract)
Exploring the enantioselective synthesis mechanism of ammonium cations in solution using deep learning potential, HQ Cui and D Zheng and HY Chu and Y Li and GH Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 23914-23929 (2025). (DOI: 10.1039/d5cp03439f) (abstract)
Machine learning potential-accelerated multiscale dynamical simulations of nanodiamond structural reconstruction, RH He and JS Dang, JOURNAL OF CHEMICAL PHYSICS, 163, 164310 (2025). (DOI: 10.1063/5.0295427) (abstract)
Accelerating phase diagram construction through activity coefficient prediction, M Farshad and FYM Salih and DO Abranches and YJ Colón, JOURNAL OF CHEMICAL PHYSICS, 163, 164118 (2025). (DOI: 10.1063/5.0286520) (abstract)
Less is more: removing a single bond increases the toughness of elastic networks, A Sanner and L Michel and A Lingua and DS Kammer, INTERNATIONAL JOURNAL OF FRACTURE, 249, 78 (2025). (DOI: 10.1007/s10704-025-00891-x) (abstract)
Liquid Sorption-Enhanced Haber-Bosch Process, NE Thornburg and JH Miller and W Xi and H Long and KD Brown and C Paeper and R Martinez and GA Kliegle and BS Pivovar, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 20930-20942 (2025). (DOI: 10.1021/acs.iecr.5c02713) (abstract)
Partially active polymer barrier crossing retains kink mechanism similar to a long passive polymer, SSH Zaidi and PK Jaiswal and A Debnath, JOURNAL OF CHEMICAL PHYSICS, 163, 164909 (2025). (DOI: 10.1063/5.0291163) (abstract)
Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials, MJ Verstraete and J Abreu and GE Allemand and B Amadon and G Antonius and M Azizi and L Baguet and C Barat and L Bastogne and R Béjaud and JM Beuken and J Bieder and A Blanchet and F Bottin and J Bouchet and J Bouquiaux and E Bousquet and J Boust and F Brieuc and V Brousseau-Couture and N Brouwer and F Bruneval and A Castellano and E Castiel and JB Charraud and J Clérouin and M Côté and C Duval and A Gallo and F Gendron and G Geneste and P Ghosez and M Giantomassi and O Gingras and F Gómez-Ortiz and X Gonze and FA Goudreault and A Grüneis and R Gupta and B Guster and DR Hamann and X He and O Hellman and N Holzwarth and F Jollet and P Kestener and IM Lygatsika and O Nadeau and L Macenulty and E Marazzi and M Mignolet and DD O'Regan and R Outerovitch and C Paillard and G Petretto and S Poncé and F Ricci and GM Rignanese and M Rodriguez-Mayorga and AH Romero and S Rostami and M Royo and M Sarraute and A Sasani and F Soubiran and M Stengel and C Tantardini and M Torrent and V Trinquet and V Vasilchenko and D Waroquiers and A Zabalo and A Zadoks and HZ Zhang and J Zwanziger, JOURNAL OF CHEMICAL PHYSICS, 163, 164126 (2025). (DOI: 10.1063/5.0288278) (abstract)
Decoding the Water Harvesting Mechanism of MIL-100(Fe) Across Short- and Long-Range Length Scales, F Tavani and A Tofoni and E Pietropaoli and DC Stoian and W Van Beek and K Marshall and I Pettiti and A Latini and P D'Angelo, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 40507-40518 (2025). (DOI: 10.1021/jacs.5c12269) (abstract)
From heteropolymer stiffness distributions to effective homopolymers. II. Conformational analysis of intrinsically disordered proteins, Y Witzky and F Schmid and A Nikoubashman, JOURNAL OF CHEMICAL PHYSICS, 163, 164908 (2025). (DOI: 10.1063/5.0287110) (abstract)
A corus line: nanophase diagrams of miscible bimetallic nanoparticles, ZX Lin and E Toulkeridou and JL Zhao and Y Wang and JE Shield and P Grammatikopoulos, NANOSCALE, 17, 26041-26049 (2025). (DOI: 10.1039/d5nr03697f) (abstract)
Machine learning workflow for analysis of high-dimensional order parameter space: A case study of polymer crystallization from molecular dynamics simulations, E Tourani and BJ Edwards and B Khomami, JOURNAL OF CHEMICAL PHYSICS, 163, 164911 (2025). (DOI: 10.1063/5.0292454) (abstract)
Understanding the interfacial interaction characteristics of asphalt nanocomposites reinforced with diamond nanothreads and carbon nanotubes, FH Nie and H Lin and X Su and QF Ren and XF Liu and K Ou, NANOSCALE, 17, 26738-26754 (2025). (DOI: 10.1039/d5nr03427b) (abstract)
Atomistic simulation of short-range ordering on the mechanical behavior and deformation mechanism of amorphous high-entropy alloys, BH Wang and HY Song, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 39, 5178-5188 (2025). (DOI: 10.1016/j.jmrt.2025.10.165) (abstract)
Effect of geometrical defects of hexagonal boron nitride nanosheets on the mechanical and tribological properties of PTFE composites: molecular dynamics simulations, YD Yang and J Zhao and JZ Cui and XK Zhang and BW Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 25043-25052 (2025). (DOI: 10.1039/d5cp03508b) (abstract)
Irradiation dose-dependent mechanical response of titanium through point defect accumulation, YM Qi and CP Zhang and TW He and H Xie and M Zhao and ML Feng, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 569, 165899 (2025). (DOI: 10.1016/j.nimb.2025.165899) (abstract)
Pharmacoinformatics in Drug-Excipient Interactions, S Chougule and K Manchanda and M Sood and AK Bansal and PV Bharatam, MOLECULAR PHARMACEUTICS, 22, 7210-7238 (2025). (DOI: 10.1021/acs.molpharmaceut.5c00801) (abstract)
Computational Insights into Dual Hosting of Sarin and Mustard Gas in MOF-808: Distinct Binding and Interaction Mechanisms, FS McCormick and MC Oliver and LL Huang, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 19824-19835 (2025). (DOI: 10.1021/acs.jpcc.5c06023) (abstract)
Optimal Codebook Generation Using Differential Evolution for Content- Based Medical Image Retrieval, A Tiwari and K Bhattacharjee and M Pant and J Nowakova and V Snasel, JOURNAL OF MEDICAL AND BIOLOGICAL ENGINEERING, 45, 624-640 (2025). (DOI: 10.1007/s40846-025-00983-y) (abstract)
Polyelectrolyte-Assisted Hybrid Nanostructures from Self-Assembly of Graphene Oxide Sheets and Carbon Nanotubes, L Soni and AR Bhattacharyya and KP Sharma and AS Panwar, ACS APPLIED NANO MATERIALS, 8, 21224-21237 (2025). (DOI: 10.1021/acsanm.5c03413) (abstract)
Out of the Crystalline Comfort Zone: Sampling the Initial Oxide Formation At Cu(111), F Riccius and N Bergmann and HH Heenen and K Reuter, ADVANCED SCIENCE, 12 (2025). (DOI: 10.1002/advs.202513878) (abstract)
Revealing the Structure-Property Relationships of Nd2O3-Containing Alkali Iron Phosphate Glasses from Molecular Dynamics Simulations, J Kalahe and XA Lu and K Miller and M Peterson and BJ Riley and JD Vienna and JE Saal and JC Du, CHEMISTRY OF MATERIALS, 37, 8595-8613 (2025). (DOI: 10.1021/acs.chemmater.5c01505) (abstract)
Local chemical order regulating dislocation behavior in CoCrFeNi high- entropy alloys: Suppressed dislocation nucleation and promoted pre- existing dislocation activation, ZC Li and X Jin and Q Zhang and AD Lan and JW Qiao, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 948, 149268 (2025). (DOI: 10.1016/j.msea.2025.149268) (abstract)
Different trends in surface atomic preference during the heating and melting process of Fe-Ni-Cr-Co-Cu high-entropy alloy nanoparticles: a molecular dynamics simulation study, WC Shi and YP Jia, JOURNAL OF NANOPARTICLE RESEARCH, 27, 284 (2025). (DOI: 10.1007/s11051-025-06474-0) (abstract)
Zn interlayer modulates Al/Mg FSW reaction pathways: Mg-Zn phases suppress brittle intermetallic compounds, B Song and S Ma and ZX Zhu and YY Ling, WELDING IN THE WORLD (2025). (DOI: 10.1007/s40194-025-02222-z) (abstract)
Atom level insight into corrosion behavior of modified aluminum in chloride solution: Reactive atomistic simulations vs experiment, A Zydek and M Mitoraj-Królikowska and J Marchewka and A Szewczyk and PA Korzhavyi and ME Trybula, CORROSION SCIENCE, 255, 113157 (2025). (DOI: 10.1016/j.corsci.2025.113157) (abstract)
Characterizing the radiation-induced defect behavior in Inconel 617 through molecular dynamics simulations, A Esfandiarpour and T Stasiak and Z Koziol and J Jasinski and L Kurpaska and M Alava, JOURNAL OF NUCLEAR MATERIALS, 616, 156019 (2025). (DOI: 10.1016/j.jnucmat.2025.156019) (abstract)
A low-melting solid electrolyte with grain-boundary fluidity for solid- state batteries, RJ Dou and XY Ren and Q Wang and ZZ Cheng and ZJ Cao and CJ Lin and XZ Duan and JD Zhang and LH Lu, ENERGY STORAGE MATERIALS, 82, 104591 (2025). (DOI: 10.1016/j.ensm.2025.104591) (abstract)
Machine Learning-Guided High-Throughput Screening of Metal-Organic Frameworks for Atmospheric Ozone Capture: A Computational Materials Informatics Approach, SW Ge and ZQ Wang and JJ Pei, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 65, 11778-11795 (2025). (DOI: 10.1021/acs.jcim.5c02152) (abstract)
Optimization of CoCrFeMnNi/SA203 welded joints for cryogenic environments guided by MD simulations, XY Teng and GQ Chen and Z Lamei and ZH Gan and LK Zhu and XS Leng, MATERIALS CHARACTERIZATION, 230, 115696 (2025). (DOI: 10.1016/j.matchar.2025.115696) (abstract)
Fatigue-crack blunting mediated by high-density dislocations in a CrMnFeCoNi high-entropy alloy at intermediate temperatures, W Li and F Tan and X Li and B He and C Jiang, MATERIALS CHARACTERIZATION, 230, 115680 (2025). (DOI: 10.1016/j.matchar.2025.115680) (abstract)
Salt-alkali resistant semi-interpenetrating network SAP for internal curing of concrete: A combined experimental and molecular dynamics study, J Sun and ZQ Jin and ZX Du and XY Zhang and B Pang and J Iran and W Zhang, CONSTRUCTION AND BUILDING MATERIALS, 500, 144157 (2025). (DOI: 10.1016/j.conbuildmat.2025.144157) (abstract)
Coupled misorientation and solute segregation effects on dislocation nucleation from grain boundaries in Al alloys, ZJ Liao and L Zhang and XX Huang, MATERIALS RESEARCH LETTERS, 13, 1278-1286 (2025). (DOI: 10.1080/21663831.2025.2579331) (abstract)
Molecular Dynamics Simulation of Oxygen Diffusion in (PuxTh1-x)O2 Crystals, DD Seitov and KA Nekrasov and DA Ustiuzhanin and AS Boyarchenkov and YA Kuznetsova and SS Pitskhelaury and SK Gupta, CRYSTALS, 15, 919 (2025). (DOI: 10.3390/cryst15110919) (abstract)
Morphology, Polarization Patterns, Compression, and Entropy Production in Phase-Separating Active Dumbbell Systems, LM Carenza and CB Caporusso and P Digregorio and A Suma and G Gonnella and M Semeraro, ENTROPY, 27, 1105 (2025). (DOI: 10.3390/e27111105) (abstract)
Interpretable ensemble learning for materials property prediction with classical interatomic potentials, XY Jiang and HF Sun and K Choudhary and HL Zhuang and Q Nian, NPJ COMPUTATIONAL MATERIALS, 11, 319 (2025). (DOI: 10.1038/s41524-024-01468-3) (abstract)
Pervasive Construction of Cu@Ag Core-Shell Structures Driven by Glutamate Coordination, B Shen and ZQ Chen and JY Chen and N Wang and HM Mao and JG Yin and Y Ren and W Dai and SL Zhao and HW Yang, CRYSTAL GROWTH & DESIGN, 25, 9200-9211 (2025). (DOI: 10.1021/acs.cgd.5c01031) (abstract)
Negative Intrinsic Viscosity in Graphene Nanoparticle Suspensions Induced by Hydrodynamic Slip, A Agrawal and C Kamal and S Gravelle and L Botto, ACS NANO, 19, 38350-38359 (2025). (DOI: 10.1021/acsnano.5c10415) (abstract)
Controlling Equilibrium Swelling of Polyampholyte Gels Using Charge Sequence, A Wijesekera and T Ge, MACROMOLECULES, 58, 12415-12427 (2025). (DOI: 10.1021/acs.macromol.5c01995) (abstract)
Molecular Dynamics Study on Bubble Behaviors on a Grooved Surface with Different Roughnesses and Wetting Conditions, M Yu and BH Li and LF Wu and LX Ma and YZ Tang and XW Meng, LANGMUIR, 41, 28984-28994 (2025). (DOI: 10.1021/acs.langmuir.5c02658) (abstract)
Data-driven inverse design of graphene Kirigami with negative Poisson's ratio using machine learning and genetic algorithms, TW Han and SC Zhang and XY Zhang and F Scarpa, DIAMOND AND RELATED MATERIALS, 160, 112991 (2025). (DOI: 10.1016/j.diamond.2025.112991) (abstract)
Thickness-dependent interfacial mechanical behaviours of the MoS2 nanoflakes on metal substrates: Insights from in-situ tensile experiments and molecular dynamics simulations, J Ke and J Zhang, SURFACES AND INTERFACES, 76, 107818 (2025). (DOI: 10.1016/j.surfin.2025.107818) (abstract)
Plastic flow of nanoglass nanowires: Influence of intrinsic heterogeneities and aspect ratio, D Sopu and O Adjaoud and K Albe, MATERIALS & DESIGN, 260, 114961 (2025). (DOI: 10.1016/j.matdes.2025.114961) (abstract)
Microstructural evolution and mechanical properties of an Al-10Zn-3Mg-2.5Cu alloy processed by stress-aging coupled artificial aging, XW Ren and WZ Liang and Y Zhang and ZM Zhang and Q Wang and X Zhao and SB Bai and M Meng, MATERIALS & DESIGN, 260, 114984 (2025). (DOI: 10.1016/j.matdes.2025.114984) (abstract)
Spatiotemporal LSA modeling incorporating comprehensively the momentary effects of rainfall and earthquake: A case study of the Liangshan Prefecture, China, JY Li and WD Wang and GQ Chen and Z Han and CZ Zhu and C Chen, ADVANCES IN SPACE RESEARCH, 76, 6725-6740 (2025). (DOI: 10.1016/j.asr.2025.09.031) (abstract)
Structures of sodium aluminophosphate glasses from molecular dynamics simulations and experimental validation, N Marchin and M Watanabe and T Kobayashi and F Lodesani and S Urata and JC Du, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 109 (2025). (DOI: 10.1111/jace.70324) (abstract)
Elastic Properties of Defective 2D Polymers from Regression Driven Coarse-Graining, D Bodesheim and A Croy and G Cuniberti, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 11210-11218 (2025). (DOI: 10.1021/acs.jctc.5c01339) (abstract)
Constructing Non-Commensurate Cu-C Interfaces With High Thermal Conductance via Symmetric Tilt Grain Boundaries, HM Li and XL Zhang and YH Feng and XH Zhang and L Qiu, CARBON ENERGY, 7 (2025). (DOI: 10.1002/cey2.70084) (abstract)
Broadband Phonon Resonance Spectrum in Host-Guest Resonator Arrays via Nonlocal Coupling, S Lu and ZW Zhang and R Ma and YX Wang and Y Li and J Chen, SMALL STRUCTURES, 6 (2025). (DOI: 10.1002/sstr.202500365) (abstract)
Secondary Finite-Size Effects and Multibarrier Free Energy Landscapes in Molecular Simulations of Hindered Ion Transport, O Khalifa and BA Shoemaker and A Haji-Akbari, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 11969-11982 (2025). (DOI: 10.1021/acs.jpcb.5c05609) (abstract)
Molecular Dynamic Simulations of the Temperature-Controlled Synthesis of High-Quality Carbon Nanotubes at High Yields, JR Chen and YY Liu and XB Huang and R Zhang, ACS APPLIED NANO MATERIALS, 8, 21030-21036 (2025). (DOI: 10.1021/acsanm.5c03962) (abstract)
bDWPLO-FKNN: A Novel Machine Learning Model for Predicting COVID-19 Severity Using Differential Weibull Polar Lights Optimizer, CB Shang and MF Huang and SD Yu, JOURNAL OF BIONIC ENGINEERING, 22, 3188-3208 (2025). (DOI: 10.1007/s42235-025-00782-w) (abstract)
Theoretical Simulation of Hydrazine Bisborane Thermolysis by Deep Potential Molecular Dynamics, ZQ Yan and YJ Ji and C Liu and YH Guo and YY Li, CHEMISTRYSELECT, 10, e04542 (2025). (DOI: 10.1002/slct.202504542) (abstract)
Tribological Properties of Tricresyl Phosphate Blended in Base Oils between Iron-Based Surfaces, L Jiang and FL Duan, LANGMUIR, 41, 29064-29075 (2025). (DOI: 10.1021/acs.langmuir.5c03282) (abstract)
Phenylalanine Modification in Plasma-Driven Biocatalysis Revealed by Solvent Accessibility and Reactive Dynamics in Combination with Protein Mass Spectrometry, HF Poggemann and S Klopsch and S Homann and T Dirks and S Schakermann and JE Bandow and T Jacob and C Jung, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 11374-11386 (2025). (DOI: 10.1021/acs.jpcb.5c03518) (abstract)
Kinetic analysis of cathode-solid electrolyte interface in all-solid- state batteries, XY Guo, JOURNAL OF MATERIALS CHEMISTRY A, 13, 38919-38927 (2025). (DOI: 10.1039/d5ta07200j) (abstract)
Tactile-based object retrieval from granular media, JX Xu and YS Jia and DX Yang and P Meng and XY Zhu and ZH Guo and SR Song and M Ciocarlie, AUTONOMOUS ROBOTS, 49, 32 (2025). (DOI: 10.1007/s10514-025-10212-9) (abstract)
Cyclically sheared colloidal gels: structural change and delayed failure time, H Bhaumik and JE Hallett and TB Liverpool and RL Jack and CP Royall, SOFT MATTER, 21, 8555-8568 (2025). (DOI: 10.1039/d5sm00647c) (abstract)
Promising photovoltaic performance in ternary chalcogenides ASbS2 (A=Na, K): Atomistic insights from ab initio calculations, UG Jong and I Ri and CJ Yu, APPLIED PHYSICS LETTERS, 127, 174103 (2025). (DOI: 10.1063/5.0297103) (abstract)
Capturing the kinematics and dynamics of fluid fronts, J Thalakkottor and K Mohseni, FRONTIERS IN PHYSICS, 13, 1652090 (2025). (DOI: 10.3389/fphy.2025.1652090) (abstract)
First principles and neural network-driven biochar spectral database: Raman, XPS, IR, and NMR, V Sierra-Jimenez and F Chejne and M Garcia- Perez, FLATCHEM, 54, 100960 (2025). (DOI: 10.1016/j.flatc.2025.100960) (abstract)
Advanced perovskite-BiZnB glass composite for electro-pyroprocessing salt waste streams: fabrication and chemical durability, H Ji and K Yang and WW Ru and YB Wang and K Yang and FD Chen and CY Bai and XB Tang, CERAMICS INTERNATIONAL, 51, 52662-52675 (2025). (DOI: 10.1016/j.ceramint.2025.09.024) (abstract)
Thermal decomposition mechanism at diamond-silica interfaces induced by localised laser vitrification: experimental and ab-initio approach, R Bogdanowicz and K Pyrchla and M Ficek and MJ Glowacki and F Skiba and J Ryl and J Gumieniak and P Tatarczak and M Sawczak and M Przesniak-Welenc and P Hänzi and A Heidt and A Wysmolek and R Buczynski and M Klimczak, CERAMICS INTERNATIONAL, 51, 53796-53811 (2025). (DOI: 10.1016/j.ceramint.2025.09.123) (abstract)
Machine-Learning Interatomic Potentials for Long-Range Systems, YJ Ji and JY Liang and ZL Xu, PHYSICAL REVIEW LETTERS, 135, 178001 (2025). (DOI: 10.1103/ssp9-7s81) (abstract)
Nanoscale characterization of interfacial mechanical properties in SiC/SiC composites fabricated by CVI plus PIP method, JB Han and Y Deng and C Zhang, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 109 (2025). (DOI: 10.1111/jace.70325) (abstract)
Thermal Conductivity of Ethanol/MIL-101(Cr) Nanofluid Combining Molecular Dynamics and Experiments, YC Pan and F Liang and QB Li, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 11530-11540 (2025). (DOI: 10.1021/acs.jpcb.5c04804) (abstract)
Atomistic investigation on the correlation between shot peening impact energy and grain microstructure, HT Dong and JY Tang and JH Zhang and WW Huang and LL Lv, JOURNAL OF MATERIALS SCIENCE, 60, 21952-21983 (2025). (DOI: 10.1007/s10853-025-11659-y) (abstract)
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Integrating Ultra-Coarse-Grained Protein Models into Accessible Workflows for Multiscale Molecular Dynamics, BY Chi and S Fulcar and J Ipe and O Schleifer and R Subramanian and C Vlases and N Matasci and K Georgouli and L Pottier and TM Hsu and TS Carpenter and DV Nissley and FC Lightstone and FH Streitz and HI Ingolfsson and F Aydin, ACS OMEGA, 10, 51726-51737 (2025). (DOI: 10.1021/acsomega.5c07601) (abstract)
Nanosensing of Metal Cations in Water with Carbon Dots: Insights from Molecular Dynamics, KA Kozhushnyi and AM Vervald and TA Dolenko, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 19429-19439 (2025). (DOI: 10.1021/acs.jpcc.5c04054) (abstract)
Effects of precipitate and crystal orientation on the magnetic properties of non-oriented FeSi steel components upon aging process, F Citrawati and TH Priyanto and PA Paristiawan and MY Hasbi and MA Prasetyo and SA Chandra and J Syarif, SCIENTIFIC REPORTS, 15, 36870 (2025). (DOI: 10.1038/s41598-025-20824-x) (abstract)
Synthesis challenges, thermodynamic stability, and growth kinetics of La-Si-P ternary compounds, L Tang and WY Xia and G Viswanathan and E Soto and K Kovnir and CZ Wang, JOURNAL OF MATERIALS CHEMISTRY A, 13, 39982-39991 (2025). (DOI: 10.1039/d5ta05069c) (abstract)
High-temperature viscosity and structure studies of Fe-Si melts based on molecular dynamics simulation, YX Liu and SQ Bao and SH Zu and YY Cheng and Y Zhao and JQ Chang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 39, 4588-4597 (2025). (DOI: 10.1016/j.jmrt.2025.10.140) (abstract)
Forecasting water usage based on the CaffeNet model combined with the developed student psychology-based optimizer, LX Liu and XC Guo and ZF Zhang and ZR Chen and B Eskandarpour, WATER SCIENCE AND TECHNOLOGY, 92, 1221-1240 (2025). (DOI: 10.2166/wst.2025.153) (abstract)
Towards human digital twin: Reviewing human modelling and simulation, ES Zhu and S Yang, JOURNAL OF INDUSTRIAL INFORMATION INTEGRATION, 48, 100975 (2025). (DOI: 10.1016/j.jii.2025.100975) (abstract)
Computational roadmap of stable Mo-S nanoclusters: atomic structures and magic compositions, G Bychkov and K Kravtsov and I Kruglov, NANOSCALE, 17, 27233-27241 (2025). (DOI: 10.1039/d5nr02304a) (abstract)
Viscosity, breakdown of Stokes-Einstein relation, and dynamical heterogeneity in supercooled liquid Ge2Sb2Te5 from simulations with a neural network potential, S Marcorini and R Pomodoro and O Abou El Kheir and M Bernasconi, JOURNAL OF CHEMICAL PHYSICS, 163, 154501 (2025). (DOI: 10.1063/5.0282855) (abstract)
Glassy lattice thermal conductivity of Li6PS5X (X = Cl, Br, I) argyrodites from first principles, J Park and S Xie and JW Lawson, JOURNAL OF APPLIED PHYSICS, 138, 155101 (2025). (DOI: 10.1063/5.0293851) (abstract)
Vapor-liquid equilibrium of water with the machine-learned ML-BOP model, P Kumar and D Dhabal, JOURNAL OF CHEMICAL PHYSICS, 163, 154704 (2025). (DOI: 10.1063/5.0291845) (abstract)
Deformation behavior and strengthening mechanism of Cu/Nb nanolayered composites: molecular dynamics simulation and experimental verification, CG Ding and HS Li and J Xu and DB Shan and B Guo, JOURNAL OF MATERIALS SCIENCE, 60, 21384-21399 (2025). (DOI: 10.1007/s10853-025-11156-2) (abstract)
Optimizing electric arc furnace dust utilization in 3D printed reinforced cement paste using D-optimal design of experiments and Gray Wolf Optimization, V Jamifar and H Eskandari-Naddaf and M Dehestani, STRUCTURAL CONCRETE (2025). (DOI: 10.1002/suco.70357) (abstract)
Molecular Dynamics Research on Geometric Effect of Rectangular Groove Surface Morphology of Cu and Gr/Cu Substrates on Pesticide Molecule 2,4-D Adsorption, JR Zhang and CJ Mu and S Wang and LG Tian and S Morozkina and HX Wang and C Li and YQ Geng, LANGMUIR, 41, 29018-29032 (2025). (DOI: 10.1021/acs.langmuir.5c03084) (abstract)
Molecular Insights into the Protic Organic Ionic Plastic Crystal (POIPC): Effect of Dopants and Vacancies, SK Singh and A Rhazaoui and S Ebrahimi and Y Benabed and JC Daigle and A Soldera, ACS OMEGA, 10, 51479-51496 (2025). (DOI: 10.1021/acsomega.5c07146) (abstract)
Structural analysis of Si-doped amorphous In2O3 based on quantum beam measurements and computer simulations, Y Shuseki and A Fujiwara and N Mitoma and T Kizu and T Nabatame and K Tsukagoshi and Y Onodera and A Masuno and K Ohara and S Kohara, SCIENTIFIC REPORTS, 15, 36662 (2025). (DOI: 10.1038/s41598-025-20384-0) (abstract)
Molecular Dynamics Simulation: Influence of Nanotwins on Tensile Strength of α-Titanium, L Luo and YJ You and L Peng and C Yin and NT Geng and YP Zheng and HX Qin, CRYSTAL RESEARCH AND TECHNOLOGY, 60 (2025). (DOI: 10.1002/crat.70045) (abstract)
Long-life aqueous zinc-iodine flow batteries enabled by selectively intercepting hydrated ions, ZQ Wei and YQ Wang and H Hong and Z Chen and A Chen and SX Wang and S Yang and Y Hou and ZD Huang and GJ Liang and CY Zhi, NATURE COMMUNICATIONS, 16, 9301 (2025). (DOI: 10.1038/s41467-025-64344-8) (abstract)
Guiding the Design of Multifunctional Covalent Organic Frameworks: High-Throughput Screening of Thermal and Mechanical Properties, S Thakur and A Giri, CHEMISTRY OF MATERIALS, 37, 8978-8995 (2025). (DOI: 10.1021/acs.chemmater.5c02310) (abstract)
Heterogeneous ice nucleation on model substrates, M Camarillo and J Oller-Iscar and MM Conde and J Ramírez and E Sanz, JOURNAL OF CHEMICAL PHYSICS, 163, 154504 (2025). (DOI: 10.1063/5.0289506) (abstract)
Radiation-induced amorphization and thermal conductivity degradation in GaN from multi-method simulations, X Liang and XN Zhang and MX Lv and LH Liu and JY Yang, JOURNAL OF APPLIED PHYSICS, 138, 155103 (2025). (DOI: 10.1063/5.0299948) (abstract)
Fracture insights on notched calcium silicate hydrate (C-S-H) and silica interface in concrete using reactive molecular dynamics simulations, M Gupta and S Bhowmik, CONSTRUCTION AND BUILDING MATERIALS, 499, 144081 (2025). (DOI: 10.1016/j.conbuildmat.2025.144081) (abstract)
Phase and microstructural evolution in the ceramization of alumina- silica single-phase and multi-phase gels verified by molecular dynamics: Unraveling the mechanisms of gel ceramization, ZY Sun and HJ Lin and XY Cai and L Zhang and T Feng and SS Jiang and N Meng and ZX Wen, MATERIALS CHARACTERIZATION, 230, 115665 (2025). (DOI: 10.1016/j.matchar.2025.115665) (abstract)
Facilitating a 3D Granular Flow with an Obstruction, A Sinha and J Diodati and N Menon and S Tewari and S Ghosh, PHYSICAL REVIEW LETTERS, 135, 178201 (2025). (DOI: 10.1103/4152-s64f) (abstract)
Bridging microscopic dynamics and rheology in the yielding of charged colloidal suspensions, HR He and HY Liang and MQ Chu and Z Jiang and JJ de Pablo and MV Tirrell and S Narayanan and W Chen, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2514216122 (2025). (DOI: 10.1073/pnas.2514216122) (abstract)
Neural network-driven molecular insights into alkaline wet etching of GaN: toward atomistic precision in nanostructure fabrication, PH Kim and JM Choi and S Han and Y Kang, NPJ COMPUTATIONAL MATERIALS, 11, 311 (2025). (DOI: 10.1038/s41524-025-01793-1) (abstract)
Structure and Dynamics of Ionizable Polymer Melts at the Crossover from Ionomers to Polyelectrolytes, S Meedin and GS Grest and D Perahia, MACROMOLECULES, 58, 11929-11937 (2025). (DOI: 10.1021/acs.macromol.5c01141) (abstract)
Mechanism Insights into the Miscibility Behavior of CO2/N2-Multicomponent Hydrocarbon-Surfactant Systems under Reservoir Conditions, X Gao and Z Sun and JP Liu and F Feng and XQ Lu and B Liao and SY Liu, LANGMUIR, 41, 28845-28856 (2025). (DOI: 10.1021/acs.langmuir.5c04362) (abstract)
Fracture behavior of grain boundaries in (U,Pu)O2 fuels: An atomistic study, C Chil and A Pivano and B Michel and E Bourasseau, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 109 (2025). (DOI: 10.1111/jace.70326) (abstract)
Molecular Dynamics Simulation of the Mechanical/Thermal Performance of Polyethylene-Based Nanocomposites in the Presence of Cu plus Fe Binary, and Cu plus Fe plus Al Ternary Nanoparticles, A Sadrimofakham and MS Deljoo and R Sabetvand, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2025). (DOI: 10.1007/s11665-025-12414-9) (abstract)
Investigation of softer lattice dynamics in defect engineered GeTe crystals, S Majumder and P Singha and CS Kumar and MK Gupta and D Kumar and R Mittal and DK Shukla and MP Saravanan and D Jaiswal-Nagar and VB Kamble, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 425401 (2025). (DOI: 10.1088/1361-648X/ae0dd5) (abstract)
dpdata: A Scalable Python Toolkit for Atomistic Machine Learning Data Sets, JZ Zeng and XL Peng and YB Zhuang and HD Wang and FB Yuan and D Zhang and RX Liu and YZ Wang and P Tuo and YZ Zhang and YX Chen and YF Li and CT Nguyen and JM Huang and AY Peng and M Rynik and WH Xu and ZZ Zhang and XY Zhou and T Chen and JH Fan and WR Jiang and BW Li and DN Li and HX Li and WS Liang and RH Liao and LP Liu and CX Luo and L Ward and KW Wan and JJ Wang and P Xiang and CQ Zhang and JC Zhang and R Zhou and JX Zhu and LF Zhang and H Wang, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 65, 11497-11504 (2025). (DOI: 10.1021/acs.jcim.5c01767) (abstract)
Collaborative Optimization Method of the Stiffness and the Supporting Positions for RIP Based on the Improved Grey Wolf Optimizer Algorithm, JJ Chen and QX Liu and CY Chen, JOURNAL OF VIBRATION ENGINEERING & TECHNOLOGIES, 13, 552 (2025). (DOI: 10.1007/s42417-025-02141-9) (abstract)
Molecular dynamics study on bubble nucleation on rough surfaces with sinusoidal protrusions under different wetting conditions, Y Mian and L Bingheng and M Xiangwen and W Lianfeng and M Lianxiang and T Yuanzheng, ACTA PHYSICA SINICA, 74, 204701 (2025). (DOI: 10.7498/aps.74.20250717) (abstract)
Effect of thermo-mechanical treatment on microstructure, mechanical properties, and strengthening mechanism of (CoCrFeNiMo0.1)Al0.03 high entropy alloy, Y Su and HW Ma and JC Xiang and BR Xue and KX Tong and YC Zhao, JOURNAL OF ALLOYS AND COMPOUNDS, 1043, 184252 (2025). (DOI: 10.1016/j.jallcom.2025.184252) (abstract)
Nanopore Effects in the Tensile Behavior of Polycrystalline Ti Alloys: Molecular Dynamics Method, YY Suo and QL Liu and YC Yin and YF Lv and ZQ Liao and LY Xu, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2025). (DOI: 10.1007/s11665-025-12435-4) (abstract)
Mechanism of CaCO3 Nucleation during Microbially Induced Carbonate Precipitation Reinforcement of Siliceous Sand Considering Surface Chemistry and Calcium Concentration, ZL Lu and AN Zhou and JP Du and YH Bu, LANGMUIR, 41, 28500-28512 (2025). (DOI: 10.1021/acs.langmuir.5c03662) (abstract)
Interface and mechanical properties of 1D and 1D-2D carbon nanomaterials in copper matrix, AL Eaton and AK Nair, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 39, 4355-4365 (2025). (DOI: 10.1016/j.jmrt.2025.10.029) (abstract)
Stress partitioning and strain localization in Al-SiC composites, KM Shao and C Luo and Y Cai and L Wang and BX Bie and K Li and YJ Deng and L Lu and SN Luo, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 308, 110947 (2025). (DOI: 10.1016/j.ijmecsci.2025.110947) (abstract)
Study on corrosion behavior and mechanism of Fe-Cr alloy in chloride- containing environments based on reactive molecular dynamics, Y Guo and MH Li and L Yang and GJ Liu, ELECTROCHIMICA ACTA, 543, 147576 (2025). (DOI: 10.1016/j.electacta.2025.147576) (abstract)
Predictive Quantum Mechanics-Based Force Field for Iron Oxide Systems: Mechanical, Dielectric, and Piezoelectric Response in Hematite, Magnetite, Maghemite, and Wustite, VN Vijayakumar and T Das and A Jaramillo-Botero and WA III Goddard and F Bedoui, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 19505-19513 (2025). (DOI: 10.1021/acs.jpcc.5c03757) (abstract)
Toward Chemical Accuracy in Biomolecular Simulations through Data- Driven Many-Body Potentials: II. Polyalanine in Water, RH Zhou and F Paesani, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 10574-10587 (2025). (DOI: 10.1021/acs.jctc.5c01335) (abstract)
Growth Behavior and Defect Analysis of Wurtzite/Zinc-Blende Layered Heterostructure Gallium Nitride Based on Molecular Dynamics Simulation, FH Ren and TH Gao and LX Li and WJ Yan and GY Liu and X Tang, CRYSTAL GROWTH & DESIGN, 25, 8943-8955 (2025). (DOI: 10.1021/acs.cgd.5c00700) (abstract)
Elucidating the Mechanisms of Ion Permeation through Sub-Nanometer Graphene Pores: Uncovering Free Energy Barriers via High-Throughput Molecular Simulations, AF Ordorica and PF Cheng and P Chaturvedi and PT Cummings and PR Kidambi, ACS NANO, 19, 42222-42241 (2025). (DOI: 10.1021/acsnano.5c13306) (abstract)
Growth Regulation of Organic Semiconductor Film on Graphene during Solution Evaporation: From Growth Dynamics to Vibration-Assisted Film Quality Optimization, C Yang and S Zhang and ZM Wang and BY Peng and XY Wang, LANGMUIR, 41, 28487-28499 (2025). (DOI: 10.1021/acs.langmuir.5c03612) (abstract)
An efficient social-driven educational competition optimizer for numerical optimization, C Qian and XY Cai, CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS, 28, 1024 (2025). (DOI: 10.1007/s10586-025-05728-9) (abstract)
Odd Dynamics of Passive Objects in a Chiral Active Bath, C Hargus and F Ghimenti and J Tailleur and F van Wijland, PHYSICAL REVIEW LETTERS, 135, 167102 (2025). (DOI: 10.1103/pdpf- sd9q) (abstract)
A new electrocatalytic oxidation flexible polishing method for consistent processing of RB-SiC, CY Xue and JY Wang and WJ Zhang and F Han and Q Sun and BC Jia and XY Zhang and YC Yang and AY Sun and WL Zhu, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 346, 119108 (2025). (DOI: 10.1016/j.jmatprotec.2025.119108) (abstract)
Molecular dynamics insights into temperature-dependent interfacial properties and failure behaviors of carbon fiber/epoxy composites, JJ Chen and B Li and BH Gu and BZ Sun, COMPOSITE STRUCTURES, 374, 119758 (2025). (DOI: 10.1016/j.compstruct.2025.119758) (abstract)
Earth's core-mantle differentiation shaped by water, HY Luo and DH Zheng and J Deng, SCIENCE ADVANCES, 11, eadu2952 (2025). (DOI: 10.1126/sciadv.adu2952) (abstract)
Learned free-energy functionals from pair-correlation matching for dynamical density functional theory, K Ram and J Dijkman and R Van Roij and JW van de Meent and B Ensing and M Welling and D Cremers, PHYSICAL REVIEW E, 112, 045314 (2025). (DOI: 10.1103/22fd- ykkb) (abstract)
Thermal performance of octadecane as a phase change material in a circular tube: The effect of external heat flux via molecular dynamics simulation, YJ Cao and X Li and S Salahshour and M Tavalei and IH Ali and J Escorcia-Gutierrez, CASE STUDIES IN THERMAL ENGINEERING, 75, 107214 (2025). (DOI: 10.1016/j.csite.2025.107214) (abstract)
Deciphering conductivity in PEDOT guided by machine learning: From solvent baths to charge paths, N Zahabi and I Petsagkourakis and N Rolland and A Beikmohammadi and XJ Liu and M Fahlman and E Pavlopoulou and I Zozoulenko, PHYSICAL REVIEW MATERIALS, 9, 105402 (2025). (DOI: 10.1103/5h7d-yvsd) (abstract)
Anomalous Water Flow in Sub-Nanometer Carbon Nanoconfinement, M Masuduzzaman and C Bakli and M Barisik and B Kim, SMALL, 21 (2025). (DOI: 10.1002/smll.202508637) (abstract)
Near infrared spectroscopic determination of soil organic matter based on dung beetle optimizer and support vector machine regression, D Yun and L Chang and SX Chen and YY Shi, JOURNAL OF NEAR INFRARED SPECTROSCOPY, 33, 93-106 (2025). (DOI: 10.1177/09670335251383685) (abstract)
Two-Dimensional Moire Phonon Polaritons, H Shi and C Li and D Pan and X Dai, NANO LETTERS, 25, 15460-15467 (2025). (DOI: 10.1021/acs.nanolett.5c03046) (abstract)
Interplay between β-Chitin Nanocrystal Supramolecular Architecture and Water Structuring: Insights from Three-Dimensional Atomic force Microscopy Measurements and Molecular Dynamics Simulations, A Yurtsever and K Daicho and F Priante and K Miyazawa and MS Alam and K Miyata and A Yabuki and N Isobe and T Saito and AS Foster and T Fukuma, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 39134-39150 (2025). (DOI: 10.1021/jacs.5c08484) (abstract)
Phytochemical-based corrosion inhibitor: Hibiscus sabdariffa leaf extract for steel in acidic environments, GJ Okore and PI Okeke and CO Akalezi and BC Adindu and EE Oguzie and E Berdimurodov and F Sobirova and KP Katin and K Polvonov, CANADIAN METALLURGICAL QUARTERLY (2025). (DOI: 10.1080/00084433.2025.2561416) (abstract)
Aptamers Meet Structural Bioinformatics, Computational Chemistry, and Artificial Intelligence, G da Rosa and M de Castro and VMG Velásquez and S Pintos and J Benedetto and L Grille and S Valla and LMA Salas and V Calzada and PD Dans, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 15, e70050 (2025). (DOI: 10.1002/wcms.70050) (abstract)
Synergistic toughening in layered nanotwinned diamond composites, XM Liu and YH Zhang and DL Zhang and XY Zhang and FX Tang and JS Liu and QJ Wang and F Dong and S Liu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 307, 110901 (2025). (DOI: 10.1016/j.ijmecsci.2025.110901) (abstract)
General statistical mechanics theory for fluctuating dislocation resistances in complex concentrated alloys, W Li and S Lyu and YH Xia and Y Chen and AHW Ngan, INTERNATIONAL JOURNAL OF PLASTICITY, 194, 104495 (2025). (DOI: 10.1016/j.ijplas.2025.104495) (abstract)
Passive objects in a chiral active bath: From microscopic to macroscopic, C Hargus and F Ghimenti and J Tailleur and F Van Wijland, PHYSICAL REVIEW E, 112, 044127 (2025). (DOI: 10.1103/qb5j-y254) (abstract)
Enhanced catalytic oxidative desulfurization performance via facile synthesis of a MoO2/BCN nanocomposite under solventless and mild reaction conditions, C Wang and XY Yao and Q Sun and H Liu and MK Fung and M Zhang and HM Li, NANOSCALE, 17 (2025). (DOI: 10.1039/d5nr02632f) (abstract)
Ab initio simulation of segregation at oxide-metal interfaces in GRX-810 alloy, JP Tavenner and MI Mendelev and TM Smith and JW Lawson, PHYSICAL REVIEW MATERIALS, 9, 103604 (2025). (DOI: 10.1103/8rrp-w6tb) (abstract)
Influence of spherical pore on nanoindentation response in calcium silicate hydrate: a molecular dynamics study, YD Wu and L Wang and Q Zhang, JOURNAL OF BUILDING ENGINEERING, 112, 113925 (2025). (DOI: 10.1016/j.jobe.2025.113925) (abstract)
Kinetic model and reaction mechanism of lean methane regenerative thermal oxidation: A combined ReaxFF MD and DFT study, GL Li and W Gao and HP Jiang and ZC Huang and XY Si and RJ Si and GC Wen, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 150, 16077-16093 (2025). (DOI: 10.1007/s10973-025-14840-2) (abstract)
Diffusion of Atoms in Glassy Mixtures of Deuterium and Lithium, PS Krstic and A Maan and BE Koel and R Majeski, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 11318-11324 (2025). (DOI: 10.1021/acs.jpcb.5c04245) (abstract)
MD Simulation and Experimental Study on the Cutting Mechanism of Laser- Assisted Cutting of SiCp/Al Composites, JQ Lin and HY Han and MM Lu and YS Du and C Zhang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2025). (DOI: 10.1007/s11665-025-12423-8) (abstract)
Peregrine falcon predation algorithm: a better solution to multiple engineering problems and lithium-ion battery model parameter identification problem, LL Chen and TB Liu and PF Zhao and BH Yuan and YL Hu, CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS, 28, 998 (2025). (DOI: 10.1007/s10586-025-05682-6) (abstract)
A Hybrid All-Solid-State Supercapacitor Using a Dry Multilayered Graphene Oxide Electrolyte Assembly: Understanding the Charging Dynamics from Experimental and Molecular Simulation Studies, MJM Jimenez and MAE Maria and LM Leidens and AF Fonseca and MA Pereira-da-Silva and V Rodrigues and F Alvarez and A Jr Riul, ACS OMEGA, 10, 50611-50625 (2025). (DOI: 10.1021/acsomega.5c00990) (abstract)
Machine Learning-Driven Molecular Dynamics Study of LiF-SmF3 Molten Salts, F Liu and KL Sun and X Wang, JOURNAL OF COMPUTATIONAL CHEMISTRY, 46, e70246 (2025). (DOI: 10.1002/jcc.70246) (abstract)
Optimization of Stillinger Weber Potential Parameters for Monolayer ZnS, HU Khan and F Inam and A Karim and AS Bhatti, JOURNAL OF COMPUTATIONAL CHEMISTRY, 46, e70241 (2025). (DOI: 10.1002/jcc.70241) (abstract)
Elasticity of bidisperse attractive particle systems, YQ Zhao and A Sanner and L Michel and DS Kammer, MECHANICS OF MATERIALS, 211, 105471 (2025). (DOI: 10.1016/j.mechmat.2025.105471) (abstract)
Generation of interfacial phonon modes and their contribution to thermal transport across the GaN/ZnO interface, SY Shan and ZW Zhang and S Lu and S Volz and J Chen, PHYSICAL REVIEW B, 112, 155302 (2025). (DOI: 10.1103/ym8w-gwr1) (abstract)
Metastable sodium closo-hydridoborates for all-solid-state batteries with thick cathodes, JAS Oh and ZH Yu and CJ Huang and P Ridley and A Liu and TR Zhang and BJ Hwang and KJ Griffith and SP Ong and YS Meng, JOULE, 9, 102130 (2025). (DOI: 10.1016/j.joule.2025.102130) (abstract)
PolyRingene: A novel 2D carbon allotrope explored via first-principles and machine learning interatomic potentials, RAF Alves and HX Rodrigues and JAS Laranjeira and FLL Mendonça and AMA Silva and JR Sambrano and LA Jr Ribeiro, FLATCHEM, 54, 100951 (2025). (DOI: 10.1016/j.flatc.2025.100951) (abstract)
Failure mechanism of diamond under electrical breakdown, ZY Yan and GY Zheng and HC Zhang and RC Geng and HX Zhang and HY Pan and JC Hao and KW Shen and DJ Wang and QB Yan and GC Chen, CELL REPORTS PHYSICAL SCIENCE, 6, 102843 (2025). (DOI: 10.1016/j.xcrp.2025.102843) (abstract)
Critical role of RO radicals in autocatalytic decomposition of nitrate esters, GD Luo and SY Niu and MQ Wu and XQ Wu and WG Qu and HJ Jiang and IY Zhang and F Zhang, CHEMICAL ENGINEERING JOURNAL, 524, 169477 (2025). (DOI: 10.1016/j.cej.2025.169477) (abstract)
Utilization of methane and carbon dioxide as cushion gas in underground hydrogen storage: An insight from molecular simulation on competitive adsorption and diffusion in shale organic nanopore, KC Zeng and PX Jiang and RN Xu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 185, 151949 (2025). (DOI: 10.1016/j.ijhydene.2025.151949) (abstract)
Assessing the validity and limits of linear density models for predicting dissociation-association equilibria in supercritical water☆, M Schulze and T Driesner and S Jahn, GEOCHIMICA ET COSMOCHIMICA ACTA, 406, 34-43 (2025). (DOI: 10.1016/j.gca.2024.10.008) (abstract)
Gold(I)-bisulfite complexation in hydrothermal nanodroplets: A molecular dynamics study, WCH Hui and KH Lemke, GEOCHIMICA ET COSMOCHIMICA ACTA, 406, 317-325 (2025). (DOI: 10.1016/j.gca.2025.01.015) (abstract)
Relationship between atomic and electronic structure in Ln-bearing oxides, BP Uberuaga and V Kocevski and AA Talapatra and BK Derby and ER Kennedy, PHYSICAL REVIEW MATERIALS, 9, 103603 (2025). (DOI: 10.1103/kttx-qmtd) (abstract)
Subcontinuum structures of reactive shock waves in gaseous H2/O2 mixtures, T Maurel-Oujia and K Maeda, PHYSICAL REVIEW FLUIDS, 10, 103201 (2025). (DOI: 10.1103/y7lz-563m) (abstract)
A microscopic study into the role of grain boundaries in field-assisted protrusion growth and potential for current fluctuations in electron nanoemitters, YM Pokhrel and AL Garner and RP Joshi, JOURNAL OF APPLIED PHYSICS, 138, 143303 (2025). (DOI: 10.1063/5.0284317) (abstract)
Structural and electronic properties of a novel egg-box-like 2D carbon allotrope: A first-principles study, WB Cao and XY Wang and WT Li, JOURNAL OF APPLIED PHYSICS, 138, 144302 (2025). (DOI: 10.1063/5.0287228) (abstract)
Critical surface phase behavior governs hydrophobic attraction between extended solutes, NB Wilding and F Turci, JOURNAL OF CHEMICAL PHYSICS, 163, 144901 (2025). (DOI: 10.1063/5.0287537) (abstract)
Shear-induced diffusivity in supercooled liquids, M Bhendale and JK Singh and A Zaccone, JOURNAL OF CHEMICAL PHYSICS, 163, 144502 (2025). (DOI: 10.1063/5.0294668) (abstract)
Structure and dynamics of water-in-salt LiTFSI electrolytes from first- principles molecular dynamics simulations, R Singh and XB Lin and Y Zhang and EJ Maginn and PT Cummings and JI Siepmann, JOURNAL OF CHEMICAL PHYSICS, 163, 144504 (2025). (DOI: 10.1063/5.0288152) (abstract)
Carbon-rich foam formation in the early stages of detonation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), X Bidault and P Lafourcade and V Dubois and JB Maillet, JOURNAL OF CHEMICAL PHYSICS, 163, 144305 (2025). (DOI: 10.1063/5.0284242) (abstract)
Molecular dynamics study of heating rate effects on 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) decomposition, XF Wei and S Sha and QY Duan, THEORETICAL CHEMISTRY ACCOUNTS, 144, 87 (2025). (DOI: 10.1007/s00214-025-03237-x) (abstract)
Surface-Anchored Nanoparticles Enable Electrode ζ-Potential Control: Modulating Electrolyte Solvation to Form Inorganic-Rich CEI for High- Voltage Lithium-Ion Batteries, YX Liu and RX Hao and XC Cai and WY Lin and HY Zhang and GH Zhong and YF Wu and XZ Wang and CL Liu and HM Liu and Y Yu and J Xie, SMALL, 21 (2025). (DOI: 10.1002/smll.202511412) (abstract)
Friction Mechanisms of γ-Al2O3 Under Nanoindentation-Scratch Coupling: A Deep Neural Network Potential Approach, ZY Bu and XQ Zhao and YY Wei and LL Dong and YL An and HD Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 19537-19550 (2025). (DOI: 10.1021/acs.jpcc.5c04118) (abstract)
Atomic-scale insights into dislocation-induced vibrational softening mechanisms: molecular dynamics simulations and modeling, H Sun and W Zhang and Q Li and XC Zhuang and Z Zhao, JOURNAL OF MATERIALS SCIENCE, 60, 20439-20456 (2025). (DOI: 10.1007/s10853-025-11652-5) (abstract)
A theory for diffusion-controlled reactions within nonequilibrium steady states, S Moon and DT Limmer, JOURNAL OF CHEMICAL PHYSICS, 163, 144120 (2025). (DOI: 10.1063/5.0284657) (abstract)
Phononic frequency combs in twisted bilayer van der Waals material resonators, RM Liu and GF Zhu, JOURNAL OF APPLIED PHYSICS, 138, 144305 (2025). (DOI: 10.1063/5.0296669) (abstract)
Molecular Insights into Heavy Oil Mobilization Mechanism in Hybrid Thermal Processes: A QCM-D and NEMD Simulation Study, N Lu and XH Dong and J Zhang and Z Hua and XJ Wang and CH Zhao and HQ Liu and ZX Chen and Q Wang, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 20757-20774 (2025). (DOI: 10.1021/acs.iecr.5c02672) (abstract)
Atomic insights into the material properties of double-perovskite-type hydride LiNaMg2H6 for H2 storage applications, SI Jo and HJ Kim and CH Pang and UG Jong and TH Kye, RSC ADVANCES, 15, 38906-38915 (2025). (DOI: 10.1039/d5ra05174f) (abstract)
Reactive Ni-Ti multilayer by molecular dynamics, A Fedor and L Bajtosová and M Cieslar and A Yadav and J Fikar, PHILOSOPHICAL MAGAZINE (2025). (DOI: 10.1080/14786435.2025.2554120) (abstract)
High-temperature stability in Ti-based MAX phases: vacancy effects on mechanical properties, H Kim and H Son and Y Jeong and J Kim, JOURNAL OF THE KOREAN CERAMIC SOCIETY, 62, 1293-1303 (2025). (DOI: 10.1007/s43207-025-00554-6) (abstract)
Alpha-relaxation by scattering and medium-range atomic correlation in simple liquids, CW Ryu and T Egami, JOURNAL OF CHEMICAL PHYSICS, 163, 144506 (2025). (DOI: 10.1063/5.0294550) (abstract)
Nanoscale Plastic Wear of α-Quartz Asperities During Shear Sliding: Insights From Molecular Dynamics Simulations, S Li and E Fukuyama, GEOPHYSICAL RESEARCH LETTERS, 52, e2025GL116288 (2025). (DOI: 10.1029/2025GL116288) (abstract)
Investigation of the modulation of the microstructure in CuZr alloys by the addition of Zr using the atomic entropy method, XY Cao and MH Sun, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 856 (2025). (DOI: 10.1007/s00339-025-08982-1) (abstract)
Dynamical heterogeneity in supercooled water and its spectroscopic fingerprints, C Malosso and ED Donkor and S Baroni and A Hassanali, JOURNAL OF CHEMICAL PHYSICS, 163, 144508 (2025). (DOI: 10.1063/5.0288343) (abstract)
Sorting of binary active-passive mixtures in designed microchannels, H Serna and CM Barriuso and I Pagonabarraga and M Polin and C Valeriani, SOFT MATTER, 21 (2025). (DOI: 10.1039/d5sm00806a) (abstract)
Pressure-regulated hydrogen dissociation process on α-Fe (110) surfaces: A GCMC-coupled reactive molecular dynamics investigation, RZ Gao and BH Xing and L Wei and CT Shen and ZL Hua and J Shang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 185, 152012 (2025). (DOI: 10.1016/j.ijhydene.2025.152012) (abstract)
Graphene-covered copper substrates for soldering applications: Experimental and atomistic insights into interfacial reactions and wetting with SAC305, A Dybel and ME Trybula and J Morgiel and P Ozga and A Bigos and J Pstrus, MATERIALS CHARACTERIZATION, 229, 115643 (2025). (DOI: 10.1016/j.matchar.2025.115643) (abstract)
Influence of additive-polymer interactions on the mechanical behaviors of cross-linked polymers, WJ Nie and L Xu and WJ Xia, EXTREME MECHANICS LETTERS, 80, 102403 (2025). (DOI: 10.1016/j.eml.2025.102403) (abstract)
Ab initio machine-learning simulation of calcium carbonate from aqueous solutions to the solid state, PM Piaggi and JD Gale and P Raiteri, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, 2415663122 (2025). (DOI: 10.1073/pnas.2415663122) (abstract)
High Interfacial Adsorption of Light Gases on Nano-Thin Molten Polyethylene Films, R Guerra-González and MA Lemus-Solorio and A Lemus- Solorio and JL Rivera, POLYMERS, 17, 2751 (2025). (DOI: 10.3390/polym17202751) (abstract)
The Cellulose Loading and Silylation Effects on the Mechanical Properties of Epoxy Composites: Insights from Classical and Reactive Molecular Dynamics Simulations, AY Al-Maharma and B Markert and F Bamer, POLYMERS, 17, 2749 (2025). (DOI: 10.3390/polym17202749) (abstract)
Structure evolution and transport properties of CaSiO3 melt under mantle conditions from deep potential simulations, L Liu and XL Pan and FY Xu and HZ Guo and ZG Li, PHYSICAL REVIEW E, 112, 045312 (2025). (DOI: 10.1103/tqwp-bhv1) (abstract)
Atomic relaxation and flat bands in strain-engineered transition metal dichalcogenide bilayer moiré systems, S Kundu and I Maity and R Bajaj and HR Krishnamurthy and M Jain, PHYSICAL REVIEW B, 112, 155412 (2025). (DOI: 10.1103/75fh-xf7g) (abstract)
Calcite as polar biomineral with a tendency for glass formation, Y Yang and YX Lin and BY Gou and XD Ding and J Sun and CJ Howard and EKH Salje, PHYSICAL REVIEW MATERIALS, 9, 106001 (2025). (DOI: 10.1103/mpmg-71ck) (abstract)
Development and validation of an electron temperature-dependent interaction potential for silicon and copper for the use in atomistic simulations of laser ablation, S Kümmel and J Roth, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 58, 415302 (2025). (DOI: 10.1088/1361-6463/ae0b84) (abstract)
Wetting Behavior and Intermetallic Compound Formation Between the Polycrystalline Ni and Liquid Sn Interface: A Molecular Dynamics and Experimental Studies, A Zydek and A Dybel and A Bigos and M Bugajska and J Pstrus and A Wierzbicka-Miernik and J Wojewoda-Budka and ME Trybula, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 56, 5623-5634 (2025). (DOI: 10.1007/s11661-025-08000-2) (abstract)
Molecular Dynamics Simulation of KDP Crystal Material Removal Mechanism in Chemical Mechanical Polishing by Double-Abrasive Scratching, HY Zhao and J Li and L He and JL Si and K Chen and L Li and LT Yang, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2025). (DOI: 10.1007/s11665-025-12351-7) (abstract)
Geometrically asymmetric BC3 monolayer as a thermal diode: a molecular dynamics study, F Yousefi and O Farzadian and M Shafiee, NANOTECHNOLOGY, 36, 415401 (2025). (DOI: 10.1088/1361-6528/ae0cd2) (abstract)
Assessing the Effects of Chemical Composition and Short-Range Ordering on the Tensile Deformation Behavior of Nanocrystalline High-Entropy Alloys Nb-Ta-Hf-Zr: A Combined Study on Molecular Dynamics and Monte Carlo Simulation, RI Babicheva and A Kumar and R Kiran and SV Dmitriev and AA Izosimov and EA Korznikova, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 56, 5646-5663 (2025). (DOI: 10.1007/s11661-025-08003-z) (abstract)
Atomic-Scale Mechanisms of Annealing Induced Strengthening in FeNiCrCuAl High Entropy Alloy: A Molecular Dynamics Study, PW Wang and MF Li and YJ Wang and CN Ge and CL Lei and WC Choo, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 56, 5635-5645 (2025). (DOI: 10.1007/s11661-025-08002-0) (abstract)
Unraveling the Protective Role of Twin Boundaries on Carrier Lifetimes in Metal Halide Perovskites via Machine Learning-Accelerated Quantum Dynamics, YL Liu and R Long, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 10961-10968 (2025). (DOI: 10.1021/acs.jpclett.5c02936) (abstract)
State of Health Estimation for Lithium-Ion Batteries Based on Gray Wolf-Optimized CNN-BiLSTM-Attention Hybrid Model, JH Qi and Y Zhu and XY He and JM Wang and ZJ Chen and JC Li and HJ Li, ENERGY & FUELS, 39, 20682-20698 (2025). (DOI: 10.1021/acs.energyfuels.5c04004) (abstract)
Order-Disorder Transitions and Thermal Pathways in Frustrated 2D Colloidal Crystals, AV Ilha and T Puccinelli and JR Bordin, BRAZILIAN JOURNAL OF PHYSICS, 55, 281 (2025). (DOI: 10.1007/s13538-025-01920-9) (abstract)
Molecular dynamics revelations of structures and dynamics of H3O+, Cu+ and Cu2+ ions within a model polymeric Nafion membrane, A Vaidyanathan and P Sahu and B Chakraborty and SM Ali, JOURNAL OF CHEMICAL SCIENCES, 137, 90 (2025). (DOI: 10.1007/s12039-025-02403-9) (abstract)
Mechanics and thermal behavior of Cu-Sn solder reinforced by skeleton intermetallic compounds: Insights from molecular dynamics and experiments, HB Li and KX Shang and J Shen and DJ Luo and Q Chen, MATERIALS TODAY COMMUNICATIONS, 49, 114065 (2025). (DOI: 10.1016/j.mtcomm.2025.114065) (abstract)
High-temperature physical properties and interfacial interactions of B2O3-SiO2-Al2O3-Na2O-based lubricants with Ti-6Al-4V alloy, L Cui and PY Ni and W Lv and Y Li, CERAMICS INTERNATIONAL, 51, 49534-49546 (2025). (DOI: 10.1016/j.ceramint.2025.08.193) (abstract)
Investigating the structure and fracture toughness of spodumene glass- ceramics using machine learning, DM Sun and MH Shi and X Ge and FM Cao and LR Jensen and JW Ding and JA Zhao and T Du and MM Smedskjaer, CERAMICS INTERNATIONAL, 51, 47563-47576 (2025). (DOI: 10.1016/j.ceramint.2025.07.259) (abstract)
Electrical conductivity of ionic liquid electrolytes with alkali metal ions and the electrical double layer at MXene surfaces, CR Hua and Y Song and LH Lu and YJ Shi and SB Jiang, ELECTROCHIMICA ACTA, 542, 147533 (2025). (DOI: 10.1016/j.electacta.2025.147533) (abstract)
Structure, elastic modulus, and thermal expansion of MgO- Al2O3-B2O3-SiO2 glasses with Al2O3 substitution for B2O3 based on experiments and molecular dynamics simulations, LL Zhang and ZQ Qian and JH Fu and WK Gao and XZ Dong and H Chen and Y Tang and YY Li and YL Yue and JF Kang, CERAMICS INTERNATIONAL, 51, 48944-48954 (2025). (DOI: 10.1016/j.ceramint.2025.08.141) (abstract)
Enhancing activity and stability of Ba0.5Sr0.5Co0.8Fe0.2O3- δ cathode by surface engineering with SrCoO3-δ nanoparticles in protonic ceramic fuel cells, CX Wang and GJ Zhang and Q Xue and XY Zhang and T Chen and L Xu and SR Wang, CERAMICS INTERNATIONAL, 51, 47793-47800 (2025). (DOI: 10.1016/j.ceramint.2025.08.038) (abstract)
Deep-learning potential with anisotropic effective charge tensors for ab initio ferro-piezoelectricity of lead-free (K, Na)NbO3 perovskites, X Zhang and B Li and M Wang and B Liu and WJ Lv and HX Liu and K Liu, CERAMICS INTERNATIONAL, 51, 47675-47684 (2025). (DOI: 10.1016/j.ceramint.2025.08.024) (abstract)
Mechanical Behaviors of Copper Nanoparticle Superlattices: Role of Lattice Structure, JJ Bian and L Yang, CRYSTALS, 15, 884 (2025). (DOI: 10.3390/cryst15100884) (abstract)
Surface/subsurface generation and microstructure evolution of iron in ultra-high-speed machining, J Chen and CL Liu and TF Yin and LH Sun and H Liu and B Zhang and S To, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 307, 110906 (2025). (DOI: 10.1016/j.ijmecsci.2025.110906) (abstract)
Using Saliency for Semantic Image Abstractions in Robotic Painting, M Stroh and P Paetzold and D Berio and R Kehlbeck and FF Leymarie and O Deussen and N Faraj, COMPUTER GRAPHICS FORUM, 44 (2025). (DOI: 10.1111/cgf.70259) (abstract)
SPG: Style-Prompting Guidance for Style-Specific Content Creation, Q Liang and ZC Chen and Y Zhou and H Huang, COMPUTER GRAPHICS FORUM, 44 (2025). (DOI: 10.1111/cgf.70251) (abstract)
Structural Origins of Shear Banding in Bidisperse Polymer Melts, LC Ma and YJ Ruan and YY Lu and LJ An, CHINESE JOURNAL OF POLYMER SCIENCE, 43, 2150-2159 (2025). (DOI: 10.1007/s10118-025-3421-8) (abstract)
Coordination evolution and stability of Al3+in Al2O3-rich melts: Modulated by alkaline oxide type (M=Ca, Mg, Fe) and MO/Al2O3 ratio, HH Zhou and J Guo and S Zhang and Y Hou and XW Lv, JOURNAL OF NON- CRYSTALLINE SOLIDS, 669, 123808 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123808) (abstract)
Trapping of irradiation-induced defects in the vicinity of disclinated non-equilibrium grain boundaries in tungsten, YC Xu and HX Xie and GH Lu, ACTA MATERIALIA, 301, 121621 (2025). (DOI: 10.1016/j.actamat.2025.121621) (abstract)
Lubrication mechanism of nanofluid at the grinding interface in SiCf/SiC composite materials and diamond abrasive: Atomic-scale insights and experiment, B Wang and T Chen and BL Wang and Q Zhang and C Song, DIAMOND AND RELATED MATERIALS, 159, 112927 (2025). (DOI: 10.1016/j.diamond.2025.112927) (abstract)
Coarse-grained molecular dynamics study of modulus transition and effects of debonding condition on debonding behavior at fiber-resin interfaces, JL Li and ZY Li and HY Gong and YJ Li and JJ Jiang, COMPOSITE STRUCTURES, 374, 119749 (2025). (DOI: 10.1016/j.compstruct.2025.119749) (abstract)
Plasma-induced methane-catalyzed zero-carbon cracking for high selectivity of hydrogen and directional construction of carbon nanotubes, JP Chen and DD Feng and SZ Wang and XW Zhang and ZY Cheng and WD Zhang and YJ Zhao and SZ Sun, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 184, 151942 (2025). (DOI: 10.1016/j.ijhydene.2025.151942) (abstract)
Vibration Analysis of Multilayer Stepped Cross-Sectional Carbon Nanotubes, YO Yildiz and M Sen and O Yigid and M Huseyinoglu and SE Kara, NANOMATERIALS, 15, 1550 (2025). (DOI: 10.3390/nano15201550) (abstract)
One-step Zn-based composites fabrication via double glow plasma for synergistic mechanical-corrosion control and interface mechanism elucidation, ZH Fan and ZQ Huang and XY Tao and QH Li and YQ Pan and YF Tan and WJ Lin and WP Liu and HY Wu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 39, 3475-3487 (2025). (DOI: 10.1016/j.jmrt.2025.09.224) (abstract)
Chondrule Dust Rim Growth: Influence of Restructuring Using Molecular Dynamics Simulations, CC Xiang and N Merkert and LS Matthews and A Carballido and TW Hyde, ASTROPHYSICAL JOURNAL, 992, 12 (2025). (DOI: 10.3847/1538-4357/adfeca) (abstract)
Molecular-scale understanding of crystallographic controlled anisotropic dissolution of albite in sulfate solution, FM Shen and JH Tang and Y Wang and GJ Liu and C Liu, NPJ MATERIALS DEGRADATION, 9, 123 (2025). (DOI: 10.1038/s41529-025-00672-w) (abstract)
Enhanced strengthening by wrinkled graphene in copper matrix nanocomposites: a molecular dynamics study, LL Li and ZY Xu and YJ Du and LP Xiong and ZY He and DQ Wan and YY Dong and SH Wang, JOURNAL OF MATERIALS SCIENCE, 60, 20426-20438 (2025). (DOI: 10.1007/s10853-025-11586-y) (abstract)
Efficient local atomic cluster expansion for BaTiO3 close to equilibrium, A Grünebohm and M Mrovec and MN Popov and LT Hsu and Y Lysogorskiy and A Bochkarev and R Drautz, PHYSICAL REVIEW MATERIALS, 9, 104409 (2025). (DOI: 10.1103/fnb6-vzyq) (abstract)
Enhanced ductility by stress confinement in multilayered glassy thin films, L Schretter and D Sopu and A Lassnig and J Eckert and C Gammer, MATERIALS & DESIGN, 259, 114891 (2025). (DOI: 10.1016/j.matdes.2025.114891) (abstract)
Determination of critical nucleus radius in oxyfluoride glass via molecular dynamics simulations, K Shinozaki and M Shimizu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 669, 123807 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123807) (abstract)
Molecular insights into hydrogen storage in depleted hydrocarbon reservoirs: A molecular simulation study, H Jia and SL Yuan and YH Huang and FN Fan and Q Wang and Z Wang and X Li and ZW Wei and XL Wen and P Huang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 184, 151931 (2025). (DOI: 10.1016/j.ijhydene.2025.151931) (abstract)
Different pre-ignition reaction mechanisms for improving the combustion of fluoropolymers, containing different fluorine contents with aluminum particles, B Ni and JY Dai and HW Li and ML Zhang and BZ Zhu and JY Chen and MG Xu and YL Sun, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1254, 115522 (2025). (DOI: 10.1016/j.comptc.2025.115522) (abstract)
MYIGWO: A grey wolf optimizer with dual mutation and chaotic adaptive neighborhood for engineering problems and path planning, HY Zhao and K Zhang and XD Li and J Jin, ADVANCES IN ENGINEERING SOFTWARE, 211, 104044 (2025). (DOI: 10.1016/j.advengsoft.2025.104044) (abstract)
Thermoresponsive Copolymer Microgels Synthesized via Single-Step Precipitation Polymerization: Random or Block Structure?, L Tavagnacco and E Buratti and J Vialetto and F Brasili and E Ballin and K Schwärzer and J Mata and G Di Carmine and M Bertoldo and E Chiessi and M Laurati and E Zaccarelli, SMALL, 21 (2025). (DOI: 10.1002/smll.202509795) (abstract)
Molecular dynamics simulation of the material removal characteristics for monocrystalline silicon: A comparative study of various cutting methods, SK Li and M Chi and D Li and YT Li and XY Liu and B An and JG Han, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 39, 5925-5938 (2025). (DOI: 10.1007/s12206-025-0928-4) (abstract)
Investigation of the Effect of Framework Flexibility on CO2 Adsorption in SIFSIX-3-Cu Using a Machine-Learned Force Field, JM Findley and L Roper and DS Sholl and JA Steckel, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 19145-19155 (2025). (DOI: 10.1021/acs.jpcc.5c05096) (abstract)
Effects of Degrees of Aldehyde Modification on Molecular Structures and Properties of Cellulose Nanofiber Cross-Linked Self-Healing Hydrogels, ZY Wang and SH Hsu and SW Chang and CC Chou, ACS OMEGA, 10, 49997-50006 (2025). (DOI: 10.1021/acsomega.5c06391) (abstract)
An improved educational competition optimizer with multi-covariance learning operators for global optimization problems, BQ Zhao and X Yang and HL Lee and BW Dong, CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS, 28, 964 (2025). (DOI: 10.1007/s10586-025-05709-y) (abstract)
Intermittent electrolysis enabling enhanced efficiency and stability for nitrate reduction, LM Wu and LB Zhang and JQ Feng and SH Jia and RH Wang and XN Song and XD Ma and QG Zhu and XC Kang and QL Qian and XF Sun and BX Han, CHEM, 11, 102591 (2025). (DOI: 10.1016/j.chempr.2025.102591) (abstract)
Aubry pinning transition of twisted two-dimensional material bilayers, J Wang and E Tosatti, PHYSICAL REVIEW B, 112, 155406 (2025). (DOI: 10.1103/fmrr-3r5j) (abstract)
Langmuir-Schaefer deposition of 2D PbS quantum dot superlattices with millimetre square coverage, J Pinna and A Mednicov and RM Koushki and M Ahmadi and J Ruiz-Franco and A Giuntoli and BJ Kooi and G Portale and MA Loi, NATURE COMMUNICATIONS, 16, 9008 (2025). (DOI: 10.1038/s41467-025-64065-y) (abstract)
Inherent Tensile Strength and Stretchability of Unentangled Elastomers, JQ Li and K Zhang and FL Tian and XQ Lei and XH Shi and JL Wang, MACROMOLECULES, 58, 11445-11464 (2025). (DOI: 10.1021/acs.macromol.5c01466) (abstract)
Polymer Conformations with Attractive Bridging Crowder Interactions: Role of Crowder Size, H Garg and S Vemparala, MACROMOLECULES, 58, 11006-11016 (2025). (DOI: 10.1021/acs.macromol.5c00810) (abstract)
Unravelling the Effects of Anions on the Vicinal H-Bonding Network near an Electrode and Activity of Single-Atom Electrocatalysts, KW Wan and YX Cui and JS Francisco and XH Shi and XC Zeng, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 38301-38310 (2025). (DOI: 10.1021/jacs.5c11019) (abstract)
All-Atom Reactive Monte Carlo Molecular Dynamics for Molecular Doping in Organic Semiconductors, V Raghuraman and A Verma and NE Jackson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 10527-10536 (2025). (DOI: 10.1021/acs.jctc.5c01206) (abstract)
Highly Selective Molecular-Sieving Membranes by Interfacial Polymerization for H2 Purification, CH Yao and R Lee and AR Sheena and S Dasgupta and H Behera and PK Maiti and BD Freeman and M Kumar, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 20309-20320 (2025). (DOI: 10.1021/acs.iecr.5c02797) (abstract)
Grand-Canonical Equivariant Neural Potentials for Electrochemical Interfaces, JL Chen and XZ Qi and JZ Zhu and J Li and XC Jiang and WX Li and JX Liu, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2025). (DOI: 10.1021/acs.jctc.5c01381) (abstract)
H∞ Controller Synthesis for IT2 Fuzzy Systems via Membership Function Optimizer and Enhanced Dynamic Event-Triggered Mechanisms, QH Hou and JX Dong, IEEE TRANSACTIONS ON SYSTEMS MAN CYBERNETICS-SYSTEMS, 55, 8927-8936 (2025). (DOI: 10.1109/TSMC.2025.3612930) (abstract)
Phonon thermal transport in M TeX4 (M = Zr, Hf; X = S, Se) monolayers: Role of antibonding states and higher-order phonon anharmonicity, XX Wang and ZY Tang and J Li and CY He and MX Chen and C Tang and T Ouyang, PHYSICAL REVIEW APPLIED, 24, 044023 (2025). (DOI: 10.1103/698s-5m5g) (abstract)
Methanol-to-hydrocarbon initiation reactions over a zeolite catalyst: reactive molecular dynamics simulations, E Grajales-González and ACT van Duin and SM Sarathy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 22776-22798 (2025). (DOI: 10.1039/d5cp02704g) (abstract)
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Shear-activated phase transformations of diborides via machine-learning potential molecular dynamics, SY Lin and D Holec and DG Sangiovanni and T Leiner and L Hultman and PH Mayrhofer and N Koutná, ACTA MATERIALIA, 301, 121606 (2025). (DOI: 10.1016/j.actamat.2025.121606) (abstract)
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Bridging-Induced Phase Separation and Loop Extrusion Drive Noise in Chromatin Transcription, M Chiang and C Battaglia and G Forte and CA Brackley and N Gilbert and D Marenduzzo, PHYSICAL REVIEW LETTERS, 135, 158401 (2025). (DOI: 10.1103/bjq4-xnsy) (abstract)
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Structural origin of the mixed alkaline earth effect in alkali-free aluminosilicate glasses revealed by AIMD simulations, YX Huang and LM Jin and HL Wang and LY Li and J Wang and HX Liu and JJ Han, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 109 (2025). (DOI: 10.1111/jace.70295) (abstract)
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On the connections between microcanonical and canonical ensemble dynamics in liquids, ER Bartlett and A Radhakrishnan and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 163, 134114 (2025). (DOI: 10.1063/5.0293832) (abstract)
Thermal Transport Characteristics of Wrinkle Interface in Ultraflexible MoSSe-WX2 (X = S, Se) Heterostructure, L Huang and HB Shu and GQ Wang and WH Mu and JP Li and K Ren, ACS APPLIED MATERIALS & INTERFACES, 17, 57594-57602 (2025). (DOI: 10.1021/acsami.5c11058) (abstract)
Understanding the heterogeneous nucleation of ice on silver iodide using deep potential molecular dynamics, YC Yu and HY Niu, JOURNAL OF CHEMICAL PHYSICS, 163, 134704 (2025). (DOI: 10.1063/5.0288279) (abstract)
A Portable Data Set for Borophene Growth Modeling with Reactive Neural Network Potentials, C Bousige and AA Delenda and AR Allouche and P Mignon, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 18760-18771 (2025). (DOI: 10.1021/acs.jpcc.5c04912) (abstract)
Incorporating the molecular-scale into a hydrodynamic description of confined aqueous systems, HY Shi and CJ Mundy and GK Schenter and J Chun, JOURNAL OF CHEMICAL PHYSICS, 163, 134708 (2025). (DOI: 10.1063/5.0279626) (abstract)
Continuous Heat Generation during Polymer Friction: Aperiodic Conformational Fluctuations of Molecular Chains, G Zhao and TQ Yin and JF Song and GQ Wang and F Xue and QJ Ding, ACS APPLIED POLYMER MATERIALS, 7, 13471-13477 (2025). (DOI: 10.1021/acsapm.5c02014) (abstract)
Atomic-level insights into cold spray deposition of Cu-GNPs composite coatings, PF Wu and A Kardani and MB Liu and S Bagherifard, SURFACE & COATINGS TECHNOLOGY, 516, 132763 (2025). (DOI: 10.1016/j.surfcoat.2025.132763) (abstract)
Atomic-scale analysis of nanoindentation behavior on cylindrical silicon mirrors with different crystal orientations, JH Li and HG Li and XP Wu and XG Guo and S Gao, MATERIALS TODAY COMMUNICATIONS, 49, 114018 (2025). (DOI: 10.1016/j.mtcomm.2025.114018) (abstract)
Assessment of the impact of cathode protection layers on the performance of NMC/Li batteries in electrolytes containing FEC and LiBOB, I Anconina and T Leirikh and P Shekhter and RK Tiwari and D Zitoun and D Golodnitsky, JOURNAL OF POWER SOURCES, 660, 238547 (2025). (DOI: 10.1016/j.jpowsour.2025.238547) (abstract)
Phase diagram of CO2-I/III from molecular dynamics simulation using a PBE0-accuracy machine learning potential, BK Hong and GA Li and P Liu and W Li and MY Yang and SH Li, JOURNAL OF CHEMICAL PHYSICS, 163, 134502 (2025). (DOI: 10.1063/5.0282391) (abstract)
Unique phase transformation in high entropy alloy films driven by size and stress, YF Zhao and B Chen and YJ Zhang and YQ Wang and YH Gao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 39, 2597-2605 (2025). (DOI: 10.1016/j.jmrt.2025.10.010) (abstract)
Surface nanopatterning of Si by ion beam irradiation with sub-sputter- threshold energy, J Seo and H Jeong and W Kim and J Muñoz-Garcia and M Castro and R Cuerno and JS Kim, PHYSICAL REVIEW B, 112, 165408 (2025). (DOI: 10.1103/qkr5-2h54) (abstract)
Insights into the microstructure of K-state inhomogeneous solid solutions, YM Li and LW Qin and DC Mao and WT Liu and HJ Liu and Z Tian and ZD Li and WK Le, JOURNAL OF ALLOYS AND COMPOUNDS, 1043, 183890 (2025). (DOI: 10.1016/j.jallcom.2025.183890) (abstract)
Impact of structural coherence and disorder on the ionic transport and lattice dynamics in Li+-conducting argyrodites, T Böger and K Strotmann and V Faka and O Maus and DL Abernathy and GE Granroth and NH Jalarvo and C Li and E Suard and WG Zeier, JOURNAL OF MATERIALS CHEMISTRY A, 13, 39211-39228 (2025). (DOI: 10.1039/d5ta07185b) (abstract)
Electrostatics and viscosity are strongly linked in concentrated antibody solutions, F Camerin and M Polimeni and A Stradner and E Zaccarelli and P Schurtenberger, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2425974122 (2025). (DOI: 10.1073/pnas.2425974122) (abstract)
A Neural Network Interatomic Potential for the Ternary α-Fe-C-H System: Toward Million-Atom Simulations of Hydrogen Embrittlement in Steel, FS Meng and S Shinzato and K Matsubara and JP Du and PJ Yu and S Ogata, JOM, 77, 8101-8117 (2025). (DOI: 10.1007/s11837-025-07721-4) (abstract)
Effective interactions between grafted nanoparticles in polymer melts: challenging full-scale simulations, effect of entanglements and morphology of clusters, S Vasin and I Chubak and C Gauthier and M Couty, SOFT MATTER, 21, 7996-8017 (2025). (DOI: 10.1039/d5sm00789e) (abstract)
Scale-Free Cluster-Cluster Aggregation during Polymer Collapse, S Majumder and S Chakraborty, MACROMOLECULES, 58, 10212-10223 (2025). (DOI: 10.1021/acs.macromol.5c01432) (abstract)
A Particle-Based Implicit Solvent Model for Short-Range Oscillatory Solvation Forces, CC Li and Y Lu and L Liu and M Deng and ZC Fan, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 10735-10745 (2025). (DOI: 10.1021/acs.jctc.5c01267) (abstract)
Fast ionic conductivity by thermal treatment with ultralow electronic transport in solid-state electrolyte Na3YCl6, TI Ri and SG Hwang and JS Kim and KC Ri and CJ Yu, APPLIED PHYSICS LETTERS, 127, 141902 (2025). (DOI: 10.1063/5.0293754) (abstract)
MOF surface morphology governs interfacial pore architecture and CO2 dynamics in mixed matrix membranes, A Diaz-Marquez and S Naskar and D Fan and M Eddaoudi and G Maurin, CHEMICAL SCIENCE, 16, 19519-19531 (2025). (DOI: 10.1039/d5sc04241k) (abstract)
Optical phonon-driven modulation of interlayer thermal transport in stacked diamane, YT Su and SH Yan and K Ren and WW Jiang and HS Qin, APPLIED PHYSICS LETTERS, 127, 143101 (2025). (DOI: 10.1063/5.0294012) (abstract)
Study on the pyrolysis mechanism of PE and PP catalyzed by endogenous transition metals in spent lithium-ion batteries, ZX Tian and B Li and MY Zhai and WL Pang and JX Wu and PZ Wang and T Liu and YF Wu, JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 13, 119028 (2025). (DOI: 10.1016/j.jece.2025.119028) (abstract)
Subcritical pitchfork bifurcation transition of a single nanoparticle in strong confinement, J Kim and BJ Sung, PHYSICAL REVIEW E, 112, 045501 (2025). (DOI: 10.1103/75zs-7d2k) (abstract)
Reliability of participant classification in sport and exercise science: Application of McKay et al.'s (2022) framework, L Wilkins and D Broadbent and L Bruce and L Champion and A Kittel and C MacMahon and T Pickering and KA Steel and S Wirtz, JOURNAL OF SPORTS SCIENCES, 43, 2914-2926 (2025). (DOI: 10.1080/02640414.2025.2567783) (abstract)
Atomistic Insights into Dual Mechanisms for NaCl-Driven Dissolution and Polymerization of Tricalcium Silicate, W Zhang and J Sun and JT Dang and BT Huang and BQ Dong and HY Ma and DS Hou, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 13, 17520-17536 (2025). (DOI: 10.1021/acssuschemeng.5c07547) (abstract)
Comparative study on radiation resistance of WTaCrV high-entropy alloy and tungsten in helium-containing conditions, A Esfandiarpour and D Kalita and Z Koziol and M Alava, SCIENTIFIC REPORTS, 15, 34644 (2025). (DOI: 10.1038/s41598-025-19080-w) (abstract)
Interfacial phonon thermal transport properties of plasmonic-metal- semiconductor composite electrodes, ZC Zheng and ZK Li and LX Sang, ACTA PHYSICA SINICA, 74, 193101 (2025). (DOI: 10.7498/aps.74.20250683) (abstract)
Molecular dynamics simulation of diffusion dynamic behavior in EMIm+Cl-+AlCl3 ionic liquid based on deep learning potential function, HL Liu and HX He and C Zeng and K Wu and YH Cheng and B Xiao, ACTA PHYSICA SINICA, 74, 198201 (2025). (DOI: 10.7498/aps.74.20250818) (abstract)
New WOA Variants for Superior Meta-heuristic Optimization with Multiple Hunter Whale Leading, O Inan and S Servi, ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING, 50, 20317-20342 (2025). (DOI: 10.1007/s13369-025-10677-x) (abstract)
Molecular dynamics simulation of FOX-7 decomposition reaction under high temperature and pressure, DD Li and WP Wang and JZ Cao and QJ Liu, JOURNAL OF MOLECULAR MODELING, 31, 290 (2025). (DOI: 10.1007/s00894-025-06497-3) (abstract)
Moire-Engineering-Induced Counteractive Control of Thermal and Electrical Transport in MoSe2/WSe2 Heterostructure, HD Wang and YH Zhou and SQ Xie and J Zheng and HX Zhu and BY Cao, ACS APPLIED MATERIALS & INTERFACES, 17, 57403-57413 (2025). (DOI: 10.1021/acsami.5c11910) (abstract)
Full length article Atomistic simulations reveal slip selection in B2-type intermetallic alloys, L La Rosa and J Brodie and M Ghazisaeidi and F Maresca, ACTA MATERIALIA, 301, 121561 (2025). (DOI: 10.1016/j.actamat.2025.121561) (abstract)
Molecular dynamics study of irradiation damage and helium effects in a simplified Fe-Ni-Cr alloy system: Relevant to alloy 800H, TP Kaloni and IC Njifon and E Torres, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 569, 165871 (2025). (DOI: 10.1016/j.nimb.2025.165871) (abstract)
Investigating zinc-doped silicate-based trinary glass using computational chemistry: A study on interatomic interaction, dissolution behavior, and antibacterial efficiency, A Moghanian and R Farmani and A Tayebi and N Kolivand and S Safaee, JOURNAL OF NON-CRYSTALLINE SOLIDS, 669, 123804 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123804) (abstract)
Dynamic relaxation in metallic glasses: A unified view from quasi-point defects and fractional viscoelasticity, Y Chen and Y Xiao and GJ Lyu and B Wang and YJ Wang and Y Yang and E Pineda and C Fusco and L Chazeau and J Qiao, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 217, 104394 (2025). (DOI: 10.1016/j.ijengsci.2025.104394) (abstract)
Machine-learning potentials predict orientation-and mode-dependent fracture in refractory diborides, SY Lin and Z Chen and R Janknecht and ZL Zhang and L Hultman and PH Mayrhofer and N Koutná and DG Sangiovanni, ACTA MATERIALIA, 301, 121568 (2025). (DOI: 10.1016/j.actamat.2025.121568) (abstract)
Steered rare event and classical MD combined with quantum DFT for multiscale mechanistic modeling of CO2 capture by amine-based solvents, SF Rafie and M Tamtaji and M Rahimi and PRT Nunna and N Abu-Zahra, JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 13, 119470 (2025). (DOI: 10.1016/j.jece.2025.119470) (abstract)
Performance of oxygen-free phosphorous-doped and high-conductivity phosphorous-doped copper in ammonia-containing groundwater, A Trentin and K Sipilä and J Vaari and EAK Fangnon and J Pakarinen, JOURNAL OF MATERIALS SCIENCE, 60, 19977-19996 (2025). (DOI: 10.1007/s10853-025-11571-5) (abstract)
Evaluating Machine Learning Interatomic Potentials for Accurate and Scalable Modeling of Organometallic Precursors, S Kang and J Song and J Jeong and T Park and J Won and J Han and K Min, ACS APPLIED MATERIALS & INTERFACES, 17, 57226-57239 (2025). (DOI: 10.1021/acsami.5c09107) (abstract)
Nanoscale boiling and bubble dynamics of R152a/R1234ze(E) blends: Insights from molecular dynamics simulations, MA Islam and SM Shavik and MN Hasan, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 169, 109773 (2025). (DOI: 10.1016/j.icheatmasstransfer.2025.109773) (abstract)
Sorption of Eu(III) on C-S-H phases in the presence of gluconate: A molecular dynamics study, I Androniuk and RE Guidone and M Altmaier and X Gaona, APPLIED GEOCHEMISTRY, 193, 106579 (2025). (DOI: 10.1016/j.apgeochem.2025.106579) (abstract)
Water-flow electric-gating effect on a van der Waals surface, H Kang and Y Yue and JY Liang and XJ Wang and DD Jiang and HY Chen and YQ Liu and QH Yuan and DC Wei, SCIENCE ADVANCES, 11, eadx5747 (2025). (DOI: 10.1126/sciadv.adx5747) (abstract)
Molecular Dynamics Insights into the Synergistic Polymerization of C-(A)-S-H Networks Mediated by Al-O Tetrahedra and Graphene Oxide, SY Shang and WF Zhang and JF Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 18548-18562 (2025). (DOI: 10.1021/acs.jpcc.5c05058) (abstract)
In hot pursuit: tracking ionic and phononic heat carriers in Li3OCl across temperatures, YT Zhang and T Frauenheim and T Dumitrica and Z Tong, JOURNAL OF MATERIALS CHEMISTRY A, 13, 37081-37087 (2025). (DOI: 10.1039/d5ta05593h) (abstract)
Hydrogen generation via thermochemical decomposition of lithium hydride nano-particle in the presence of water: A temperature-accelerated reactive molecular dynamics and density functional theory based study, A Sahoo and S Kumar, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 182, 151824 (2025). (DOI: 10.1016/j.ijhydene.2025.151824) (abstract)
Promotion of H2O2 on ammonia borane combustion: A reactive molecular dynamics simulation, Y Yu and J Jiang and XL Zeng and XH Ju, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 105, 959-968 (2025). (DOI: 10.1016/j.ijhydene.2025.01.403) (abstract)
Parallel software design of large-scale diamond-structured crystals molecular dynamics simulation, JG Liang and QQ Li and H Han and Y Fu, FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE, 166, 107694 (2025). (DOI: 10.1016/j.future.2024.107694) (abstract)
Elastic Screening of Pseudogauge Fields in Graphene, C De Beule and R Smeyers and WN Luna and EJ Mele and L Covaci, PHYSICAL REVIEW LETTERS, 134, 046404 (2025). (DOI: 10.1103/PhysRevLett.134.046404) (abstract)
Effect of composition, temperature, and grain size on mechanical behavior and deformation mechanism of lightweight magnesium alloy, TX Bui and YS Lu and SH Tsai and TH Fang, JOURNAL OF MOLECULAR MODELING, 31, 71 (2025). (DOI: 10.1007/s00894-025-06292-0) (abstract)
Molecular Dynamics Simulation and Theoretical Analysis of Structural Relaxation, Bond Exchange Dynamics, and Glass Transition in Vitrimers, TW Lin and BC Mei and S Dutta and KS Schweizer and CE Sing, MACROMOLECULES, 58, 1481-1497 (2025). (DOI: 10.1021/acs.macromol.4c02659) (abstract)
Propensity of Water Self-Ions at Air(Oil)-Water Interfaces Revealed by Deep Potential Molecular Dynamics with Enhanced Sampling, PC Zhang and XF Xu, LANGMUIR, 41, 3675-3683 (2025). (DOI: 10.1021/acs.langmuir.4c05004) (abstract)
Effects of grain size on martensitic phase transformations of NiTi alloy investigated by molecular dynamics simulation, RX Yan and PF Zou and ZY Hou and KF Li and QH Gao and G Shi and S Sha and C An and LX Liu, MATERIALS TODAY COMMUNICATIONS, 43, 111727 (2025). (DOI: 10.1016/j.mtcomm.2025.111727) (abstract)
Understanding the atomic-scale effects of cyclic strains on metallic glasses, NN Ren and R Wan and TT Meng and H Kang and CJ Gao and QS Ma and WH Li, JOURNAL OF NON-CRYSTALLINE SOLIDS, 652, 123424 (2025). (DOI: 10.1016/j.jnoncrysol.2025.123424) (abstract)
Condensation processes of carbon dioxide in high-pressure methane gas: A microscopic study of the dynamic behavior of nucleation, dissolution, and crystallization, ZX Wang and BB Wang and Y Wang and J Bian and YH Hua and Q Li and WH Cai, ENERGY, 317, 134736 (2025). (DOI: 10.1016/j.energy.2025.134736) (abstract)
Computational study of active polar polymer melts: From active reptation to activity induced local alignment, J Oller-Iscar and AR Tejedor and M Ripoll and J Ramírez, POLYMER, 320, 128074 (2025). (DOI: 10.1016/j.polymer.2025.128074) (abstract)
Neural network potential for molecular dynamics calculation of UO2, K Konashi and N Kato and K Mori and K Kurosaki, JOURNAL OF NUCLEAR MATERIALS, 607, 155660 (2025). (DOI: 10.1016/j.jnucmat.2025.155660) (abstract)
Granular Temperature Controls Local Rheology of Vibrated Granular Flows, MG Irmer and EE Brodsky and AH Clark, PHYSICAL REVIEW LETTERS, 134, 048202 (2025). (DOI: 10.1103/PhysRevLett.134.048202) (abstract)
Hybrid Reptile-Snake Optimizer Based Channel Selection for Enhancing Alzheimer's Disease Detection, D Puri and P Kachare and S Khare and I Al-Shourbaji and A Jabbari and A Alameen, JOURNAL OF BIONIC ENGINEERING, 22, 884-900 (2025). (DOI: 10.1007/s42235-024-00636-x) (abstract)
Characterization of the mechanical properties of N-triphenylene nanosheet under atomistic defect and thermal gradient by molecular dynamics simulations, A Nikparsa and R Ansari and M Eghbalian, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 84 (2025). (DOI: 10.1140/epjp/s13360-025-06023-7) (abstract)
Computational Methods for Modeling Lipid-Mediated Active Pharmaceutical Ingredient Delivery, M Paloncyová and M Valério and RN Dos Santos and P Kuhrova and M Srejber and P Cechova and DA Dobchev and A Balsubramani and P Banás and V Agarwal and PCT Souza and M Otyepka, MOLECULAR PHARMACEUTICS, 22, 1110-1141 (2025). (DOI: 10.1021/acs.molpharmaceut.4c00744) (abstract)
Unraveling Ofloxacin Behavior in Aqueous Environments: Molecular Dynamics of Colloidal Formation and Surface Adsorption Mechanisms, FA Camara and H Ramézani and N Mathieu and S Delpeux-Ouldriane and SK Bhatia, LANGMUIR, 41, 3334-3355 (2025). (DOI: 10.1021/acs.langmuir.4c04265) (abstract)
Atomistic Origin of Microsecond Carrier Lifetimes at Perovskite Grain Boundaries: Machine Learning-Assisted Nonadiabatic Molecular Dynamics, YF Wu and WB Chu and BP Wang and OV Prezhdo, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 5449-5458 (2025). (DOI: 10.1021/jacs.4c18223) (abstract)
Metal-Organic Frameworks for H2S Removal: Identification of Optimal Adsorbents and Influence of H2S Molecular Models, IT Sung and LC Lin, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 2837-2850 (2025). (DOI: 10.1021/acs.jpcc.4c08796) (abstract)
Rapid, Accurate and Reproducible Prediction of the Glass Transition Temperature Using Ensemble-Based Molecular Dynamics Simulation, JL Suter and WA Müller and M Vassaux and A Anastasiou and M Simmons and D Tilbrook and PV Coveney, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 1405-1421 (2025). (DOI: 10.1021/acs.jctc.4c01364) (abstract)
Gaussian Process Approach to Constructing Transferable Force Fields for Thiolate-Protected Gold Nanoclusters, YC Wang and DSND Samarasinghe and H Deng and B Liu and CM Aikens, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 65, 3892-3902 (2025). (DOI: 10.1021/acs.jcim.4c01495) (abstract)
A Detailed Examination of Polysilicon Resistivity Incorporating the Grain Size Distribution, M Santonen and A Lahti and ZJ Rad and M Miettinen and M Ebrahimzadeh and JP Lehtiö and E Snellman and P Laukkanen and M Punkkinen and K Kokko and K Parkkinen and M Eklund, IEEE TRANSACTIONS ON ELECTRON DEVICES, 72, 1184-1190 (2025). (DOI: 10.1109/TED.2025.3530865) (abstract)
Mechanical Properties of Defective Graphene-Reinforced Polymer Nanocomposite: A Molecular Dynamics Simulation Study, S Haghighi and Y Keramati and M Eghbalian and R Ansari, FIBERS AND POLYMERS, 26, 797-812 (2025). (DOI: 10.1007/s12221-024-00824-w) (abstract)
Systematic study of the structural, energetic and elastic properties of U1-yAmyO2-x compounds using empirical interatomic potentials, B Labonne and C Guéneau and M Bertolus, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 4152-4171 (2025). (DOI: 10.1039/d4cp03797a) (abstract)
Effects of temperature and strain rate on crack propagation in NiCoCr multi-principal element alloys: A molecular dynamics simulation, XR Zhao and SL Liu and Z Xie and Z Liu and DW Wang and LG Luo, MATERIALS TODAY COMMUNICATIONS, 43, 111667 (2025). (DOI: 10.1016/j.mtcomm.2025.111667) (abstract)
Multiscale modeling of texture effects on pitting corrosion of iron, V Jamebozorgi and K Rasim and C Schröder, MATERIALS TODAY COMMUNICATIONS, 43, 111761 (2025). (DOI: 10.1016/j.mtcomm.2025.111761) (abstract)
Synthesis of Cu/graphene nanoparticles in plasma jets: Experiment and simulation, MB Shavelkina and KA Krylova and DI Kavyrshin and JA Baimova, APPLIED SURFACE SCIENCE, 689, 162523 (2025). (DOI: 10.1016/j.apsusc.2025.162523) (abstract)
Mechanical properties of High Entropy Alloy nanoparticles obtained by nanoindentation: A BCC HfNbZrTaTi and FCC FeNiCrCoCu case, FR Roco and FJ Valencia and J Rogan and M Ramirez and FA Cartellone and EM Bringa, MATERIALS TODAY COMMUNICATIONS, 43, 111628 (2025). (DOI: 10.1016/j.mtcomm.2025.111628) (abstract)
Deep-learning neural network potentials for titanate perovskites, P Wisesa and T Tadano and WA Saidi, COMPUTATIONAL MATERIALS SCIENCE, 250, 113719 (2025). (DOI: 10.1016/j.commatsci.2025.113719) (abstract)
γ-surface informed phase-field modeling on structures and properties of defects in FeCoNiMnAl alloys, D Qiu and JW Wu, COMPUTATIONAL MATERIALS SCIENCE, 250, 113732 (2025). (DOI: 10.1016/j.commatsci.2025.113732) (abstract)
A robust modeling framework for predicting nanovoid structures and energetics in FCC metals, XS Kong and L Chen and TL Su and J Hou and ZY Zhang and J Lin and GQ Zhao and CS Zhang and Z Qian and R Ahuja, ACTA MATERIALIA, 286, 120775 (2025). (DOI: 10.1016/j.actamat.2025.120775) (abstract)
Atomistic assessment of interfacial interaction potential in tungsten twist grain boundaries, P Hiremath and S Melin and PAT Olsson, COMPUTATIONAL MATERIALS SCIENCE, 250, 113722 (2025). (DOI: 10.1016/j.commatsci.2025.113722) (abstract)
Multiple and transforming vibrational identities of atoms in amorphous solids, J Duan and G Ding and SL Cai and LH Dai and E Ma and MQ Jiang, JOURNAL OF CHEMICAL PHYSICS, 162, 044502 (2025). (DOI: 10.1063/5.0250753) (abstract)
Slowly quenched, high pressure glassy B2O3 at DFT accuracy, D Meher and NVS Avula and S Balasubramanian, JOURNAL OF CHEMICAL PHYSICS, 162, 044503 (2025). (DOI: 10.1063/5.0240030) (abstract)
Complex Janus MoSSe Nanoscrolls Spontaneously Formed from Flat Nanoflakes: A Theoretical Exploration, RH Yang and H Ye and Q Wang and YM Liu and WJ Liu and ZP Wu, SMALL STRUCTURES, 6 (2025). (DOI: 10.1002/sstr.202400587) (abstract)
The novel inhibitive action of the N-(p-ethylphenyl)thiobenzohydroxamic acid for mild steel in 1 M HCl medium: electrochemical, thermodynamic, DFT, and MD simulation study, Y Dewangan and Bhaskaran and VK Mishra and A Saxena and J Kaur and E Berdimurodov and RK Sahu and RK Bargah and J Saji and DK Verma, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 75 (2025). (DOI: 10.1140/epjp/s13360-025-05972-3) (abstract)
Detecting higher-order chromosome interactions by polymer modeling, M Conte and S Bianco and A Esposito and A Abraham and S Guha and F Vercellone and A Fontana and F Di Pierno, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 79 (2025). (DOI: 10.1140/epjp/s13360-025-06026-4) (abstract)
Multi-Responsive COF-Enhanced Smart Actuator, G Cheng and C Sui and WZ Hao and ZF Zang and YS Zhao and YC Zhou and CX Zhao and L Wen and JJ Li and YN Sang and XD He and C Wang, ADVANCED FUNCTIONAL MATERIALS, 35, 2420729 (2025). (DOI: 10.1002/adfm.202420729) (abstract)
SPACIER: on-demand polymer design with fully automated all-atom classical molecular dynamics integrated into machine learning pipelines, S Nanjo and Arifin and H Maeda and Y Hayashi and K Hatakeyama-Sato and R Himeno and T Hayakawa and R Yoshida, NPJ COMPUTATIONAL MATERIALS, 11, 16 (2025). (DOI: 10.1038/s41524-024-01492-3) (abstract)
Molecular Dynamics Insights into Water Transport Mechanisms in Polyamide Membranes: Influence of Cross-Linking Degree, C Zhang and GL Bu and LD Meng and D Lu and SR Tong and ZK Yao and DJ Zheng and L Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 1697-1706 (2025). (DOI: 10.1021/acs.jpcb.4c06566) (abstract)
Molecular dynamics simulations of functionalized hBN nanopores in water: Ab initio force field and implications for water desalination, S Ghorai and P Dhondi and AG Rajan, JOURNAL OF CHEMICAL PHYSICS, 162, 044705 (2025). (DOI: 10.1063/5.0242541) (abstract)
Effects of shear stability and residual stresses in computer glasses, E Lerner, JOURNAL OF APPLIED PHYSICS, 137, 045101 (2025). (DOI: 10.1063/5.0246245) (abstract)
Phase transformation at low temperature during low cycle fatigue and its Reversion in SS316L: An experimental and MD simulation study, R Dongarwar and H Maharaja and R Kapoor and R Mote and A Singh and S Mishra, MATERIALS SCIENCE AND TECHNOLOGY (2025). (DOI: 10.1177/02670836251314971) (abstract)
Entropy-based methods for formulating bottom-up ultra-coarse-grained models, PG Sahrmann and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 162, 044102 (2025). (DOI: 10.1063/5.0244427) (abstract)
Experimental and Molecular Dynamics Simulation Study of Chemical Short- Range Order in CrCoNi Medium-Entropy Alloy Fabricated Using Laser Powder Bed Fusion, BL Han and K Feng and ZG Li and P Liu and YK Zhao and JN Jiang and YW Yu and ZY Wang and KF Ji, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 38, 961-968 (2025). (DOI: 10.1007/s40195-024-01812-y) (abstract)
Ion beam assisted deposition of a thin film metallic glass, V Jambur and ZJ Wang and J Sunderland and S Im and XX Hu and S Akinyemi and JH Perepezko and PM Voyles and I Szlufarska, THIN SOLID FILMS, 812, 140612 (2025). (DOI: 10.1016/j.tsf.2025.140612) (abstract)
Machine Learning Interatomic Potential for Modeling the Mechanical and Thermal Properties of Naphthyl-Based Nanotubes, HX Rodrigues and HR Armando and DA da Silva and JPJ da Costa and Ribeiro LA Jr and ML Pereira, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 2612-2625 (2025). (DOI: 10.1021/acs.jctc.4c01578) (abstract)
Atomic insights on mechanical and piezoelectric properties of BNNTs and BNNTs/PDMS nanocomposites, B Yang and X Yang and YL Li and Q Wang and YF Wu and SJ Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 288, 110007 (2025). (DOI: 10.1016/j.ijmecsci.2025.110007) (abstract)
Interfacial regulation to improve interface heat transfer of Al/diamond composites based on molecular dynamics simulations, Z Wang and L Wei and XP Wang and B Liu and YY Zhang and XS Lv and TT Du, DIAMOND AND RELATED MATERIALS, 153, 112029 (2025). (DOI: 10.1016/j.diamond.2025.112029) (abstract)
Inhibition of methane hydrate generation with C60 studied by molecular dynamics simulation, N Liu and JH Liu and TY Li and JL Huang, CHEMICAL ENGINEERING SCIENCE, 306, 121212 (2025). (DOI: 10.1016/j.ces.2025.121212) (abstract)
Molecular dynamics investigation of structural, thermal, and dynamic properties of maghemite through thermal cycling, S Sudhindra and NK Sahu and B D'Aguanno, JOURNAL OF CHEMICAL PHYSICS, 162, 044703 (2025). (DOI: 10.1063/5.0248660) (abstract)
How well do empirical molecular mechanics force fields model the cholesterol condensing effect?, J Sawdon and TJ Piggot and JW Essex, JOURNAL OF CHEMICAL PHYSICS, 162, 044901 (2025). (DOI: 10.1063/5.0238409) (abstract)
Macromolecular interactions and geometrical confinement determine the 3D diffusion of ribosome-sized particles in live Escherichia coli cells, D Valverde-Mendez and AM Sunol and BP Bratton and M Delarue and JL Hofmann and JP Sheehan and Z Gitai and LJ Holt and JW Shaevitz and RN Zia, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2406340121 (2025). (DOI: 10.1073/pnas.2406340121) (abstract)
Automating alloy design and discovery with physics-aware multimodal multiagent AI, A Ghafarollahi and MJ Buehler, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, 2414074122 (2025). (DOI: 10.1073/pnas.2414074122) (abstract)
Diffusion behavior of Li ions in crystalline and amorphous Li-Zr-O and Li-Nb-O phases, D Mutter and DA Pantano and C Elsässer and DF Urban, SOLID STATE IONICS, 421, 116787 (2025). (DOI: 10.1016/j.ssi.2025.116787) (abstract)
Selection principle for the screening parameters in the mechanical response of amorphous solids, P Kaur and I Procaccia and T Samanta, PHYSICAL REVIEW E, 111, 015506 (2025). (DOI: 10.1103/PhysRevE.111.015506) (abstract)
Enhanced cryogenic strength of high entropy alloys by nanotwins and nanoprecipitates, XY Ding and SZ Li and ZL Yang, MATERIALS TODAY COMMUNICATIONS, 43, 111734 (2025). (DOI: 10.1016/j.mtcomm.2025.111734) (abstract)
Adsorption and diffusion of a polymer chain within a thin slit composed of two patch-patterned surfaces, P Zhou and HN Zhang and GA Wang and QH Yang and HK Qi and MB Luo, POLYMER, 320, 128084 (2025). (DOI: 10.1016/j.polymer.2025.128084) (abstract)
Growth kinetics of sintering neck and particle rotation mechanism of silver nanoparticles by molecular dynamics simulation and in-situ TEM observation, P Wu and JY Feng and YP Wang and G Li and ZR Tong and S Wang and YC Zou and YH Tian, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 35, 2253-2262 (2025). (DOI: 10.1016/j.jmrt.2025.01.193) (abstract)
Exploring the bonding mechanism in cold spray deposition of engineered graphene nanoplates-Ni nanocomposite powder, PF Wu and A Kardani and MB Liu and ZD Lin and S Bagherifard, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 191, 108741 (2025). (DOI: 10.1016/j.compositesa.2025.108741) (abstract)
Role of mechanical stress localizations on the radiation hardness of AlGaN/GaN high electron mobility transistors, NS Al-Mamun and A Rasel and Z Islam and MB Tzolov and CM Smyth and A Haque and DE Wolfe and F Ren and S Pearton, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 58, 045105 (2025). (DOI: 10.1088/1361-6463/ad8b58) (abstract)
Exploring parameter dependence of atomic minima with implicit differentiation, I Maliyov and P Grigorev and TD Swinburne, NPJ COMPUTATIONAL MATERIALS, 11, 22 (2025). (DOI: 10.1038/s41524-024-01506-0) (abstract)
Achieving ultra-high anisotropy in thermal conductivity of plastic crystals through megapascal pressure via hot pressing, ZP Wu and MZ Fan and YJ Qin and GZ Zhang and N Yang, JOURNAL OF MATERIALS CHEMISTRY C, 13, 5180-5188 (2025). (DOI: 10.1039/d4tc02835j) (abstract)
Defect Segregation, Water Layering, and Proton Transfer at Zirconium Oxynitride/Water Interface Examined Using Neural Network Potential, A Nakanishi and S Kasamatsu and J Haruyama and O Sugino, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 2403-2420 (2025). (DOI: 10.1021/acs.jpcc.4c05857) (abstract)
Ion-Ion Structural Correlation and Dynamics of Water in Aqueous NaCl Solutions with a Wide Range of Concentrations, Khushika and PK Jana, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 1675-1688 (2025). (DOI: 10.1021/acs.jpcb.4c05252) (abstract)
Probing Impact of Support Pore Diameter on Three-phase Interfaces of Pt/C Catalysts by Molecular Dynamic Simulation, Q Xiang and SK Jiang and J Liu and X Chen and L Li and ZD Wei, ACS APPLIED MATERIALS & INTERFACES, 17, 7619-7628 (2025). (DOI: 10.1021/acsami.4c16054) (abstract)
Computational Analyses of Peganum harmala Alkaloids as Green Corrosion Inhibitors on Fe(110), H Hamidi and F Shojaei and H Eslami and R Aliabadi and M Pourfath and M Vaez-Zadeh, LANGMUIR, 41, 3249-3258 (2025). (DOI: 10.1021/acs.langmuir.4c04039) (abstract)
Fine-tuning the architecture of microgels by varying the initiator addition time, E Buratti and F Camerin and V Nigro and S Franco and J Ruiz-Franco and L Porcar and R Angelini and B Ruzicka and Y Gerelli and E Zaccarelli, SOFT MATTER, 21, 1571-1582 (2025). (DOI: 10.1039/d4sm01200c) (abstract)
Investigation of microscopic mechanisms for carbon dioxide homogeneous crystallization during pressurized liquefaction of natural gas, WH Cai and ZX Wang and HG Cao and BB Wang and Y Wang and J Bian and YH Hua and Q Li, ENERGY, 317, 134665 (2025). (DOI: 10.1016/j.energy.2025.134665) (abstract)
Atomic-scale corrosion mechanism of reinforcing steel utilizing reactive force field based on JAX-ReaxFF optimization framework, GJ Liu and FM Shen and C Liu and ZY Liu and YS Zhang, COMPUTATIONAL MATERIALS SCIENCE, 250, 113737 (2025). (DOI: 10.1016/j.commatsci.2025.113737) (abstract)
Role of ripplocations in bending and uniaxial compression of graphite, K Sudhakar and G Plummer and GJ Tucker and MW Barsoum, CARBON, 235, 119990 (2025). (DOI: 10.1016/j.carbon.2025.119990) (abstract)
Mechanical properties of Cu-Ni alloys: Comparison of experimental and MD simulation approaches, A Ismail and H Adin and A Arafat and M Okumus, PHYSICA B-CONDENSED MATTER, 700, 416928 (2025). (DOI: 10.1016/j.physb.2025.416928) (abstract)
Wave dispersion in a three-dimensional complex plasma solid under microgravity conditions, AM Lipaev and VN Naumkin and SA Khrapak and AD Usachev and OF Petrov and MH Thoma and M Kretschmer and CR Du and OD Kononenko and A Zobnin, PHYSICAL REVIEW E, 111, 015209 (2025). (DOI: 10.1103/PhysRevE.111.015209) (abstract)
Investigation of critical parameters influencing the homoepitaxial growth of GaN thin films via molecular dynamics simulation, YS Wu and CP Chen and JM Zhang and JH Li, COMPUTATIONAL MATERIALS SCIENCE, 250, 113730 (2025). (DOI: 10.1016/j.commatsci.2025.113730) (abstract)
Plasticity of metallic glasses dictated by their state at the fragile- to-strong transition temperature, A Atila and S Sukhomlinov and MJ Honecker and MH Müser, ACTA MATERIALIA, 286, 120753 (2025). (DOI: 10.1016/j.actamat.2025.120753) (abstract)
Feature engineering descriptors, transforms, and machine learning for grain boundaries and variable-sized atom clusters, CB Owens and N Mathew and TW Olaveson and JP Tavenner and EM Kober and GJ Tucker and GLW Hart and ER Homer, NPJ COMPUTATIONAL MATERIALS, 11, 21 (2025). (DOI: 10.1038/s41524-024-01509-x) (abstract)
Disorder-induced enhancement of lithium-ion transport in solid-state electrolytes, ZM Chen and T Du and NMA Krishnan and YZ Yue and MM Smedskjaer, NATURE COMMUNICATIONS, 16, 1057 (2025). (DOI: 10.1038/s41467-025-56322-x) (abstract)
Atomistic mechanisms of SiC electrochemical mechanical polishing in aqueous H2O2: A ReaxFF molecular dynamics study, R Zhu and TY Zhang and QY Yao and Y Peng and F Cheng and ZR Wang and YG Wang and XL Lu and CY Wang and YW Zhao, JOURNAL OF MANUFACTURING PROCESSES, 136, 56-67 (2025). (DOI: 10.1016/j.jmapro.2025.01.053) (abstract)
Exploring deformation mechanisms in a refractory high entropy alloy (MoNbTaW), TL Dora and SK Singh and RR Mishra and H Yu and NK Rawat and A Verma, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 288, 110000 (2025). (DOI: 10.1016/j.ijmecsci.2025.110000) (abstract)
Mechanistic insights into twin fragmentation during plastic deformation of A286 superalloy, YL Jiang and ZG Feng and L Tao and Y Liu, ENGINEERING FAILURE ANALYSIS, 170, 109334 (2025). (DOI: 10.1016/j.engfailanal.2025.109334) (abstract)
Building up accurate atomistic models of biofunctionalized magnetite nanoparticles from first-principles calculations, P Siani and E Bianchetti and C Di Valentin, NPJ COMPUTATIONAL MATERIALS, 11, 20 (2025). (DOI: 10.1038/s41524-024-01476-3) (abstract)
Deformation mechanism of gallium nitride in nanometric cutting, X Ma and M Lai and FZ Fang, ADVANCES IN MANUFACTURING, 13, 689-700 (2025). (DOI: 10.1007/s40436-024-00534-9) (abstract)
Atomic-scale insights into microscopic mechanisms of grain boundary segregation in Al-Cu alloys, X Shuai and H Mao and S Tang and Y Kong and Y Du, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 35, 1-12 (2025). (DOI: 10.1016/S1003-6326(24)66661-6) (abstract)
Effect of hygrothermal environment on fatigue performance of CFRP strands via experiment and molecular dynamics simulation, Y Liu and MY Xi and YZ Li and KX Sun and Y Zheng and LH Tam and RY Qin, JOURNAL OF BUILDING ENGINEERING, 101, 111732 (2025). (DOI: 10.1016/j.jobe.2024.111732) (abstract)
The mass distribution and hydrogen bond characteristics of nano- confined supercritical water, BW Zhang and TJ Zhang and XY Li and J Zhang and H Jin, ENERGY, 317, 134671 (2025). (DOI: 10.1016/j.energy.2025.134671) (abstract)
Atomic-scale insights into the effect of Fe on phase transformation behavior of NiTi alloy, X Liu and H Li and YH Zhang and HP Wang and ML Hou, COMPUTATIONAL MATERIALS SCIENCE, 250, 113702 (2025). (DOI: 10.1016/j.commatsci.2025.113702) (abstract)
Atomic insights into monolayer MXene degradation and impacts for lithium-ion storage, ZH Shi and SK Zhong and ZW Zhang and YL Sui and J Zhou and L Wu, APPLIED SURFACE SCIENCE, 689, 162506 (2025). (DOI: 10.1016/j.apsusc.2025.162506) (abstract)
Probing the surface/subsurface damage mechanism of laser assisted single-grain scratching of 4H-SiC based on molecular dynamics, JM Cai and XG Guo and DS Gao, APPLIED SURFACE SCIENCE, 689, 162421 (2025). (DOI: 10.1016/j.apsusc.2025.162421) (abstract)
Interactions of austenite-martensite interfaces with Ni4Ti3 precipitates in NiTi shape memory alloy: A molecular dynamics investigation, G Plummer and MI Mendelev and O Benafan and JW Lawson, INTERNATIONAL JOURNAL OF PLASTICITY, 184, 104203 (2025). (DOI: 10.1016/j.ijplas.2024.104203) (abstract)
Computing chemical potentials with machine-learning-accelerated simulations to accurately predict thermodynamic properties of molten salts, LD Gibson and R Chahal and VS Bryantsev, CHEMICAL SCIENCE, 16 (2025). (DOI: 10.1039/d4sc07253g) (abstract)
Electron Beam-Assisted Au Nanocrystal Shear and Rotation, JJ Guan and WX Yang and WD Zhang and W Gao and Z He and ZY Wang, NANO LETTERS, 25, 2388-2395 (2025). (DOI: 10.1021/acs.nanolett.4c05820) (abstract)
Shortest Paths Govern Bond Rupture in Thermoset Networks, Z Yu and NE Jackson, MACROMOLECULES, 58, 1728-1736 (2025). (DOI: 10.1021/acs.macromol.4c02438) (abstract)
Low-Cost Preparation of Wafer-Scale Au(111) Single Crystals for the Epitaxy of Two-Dimensional Layered Materials, JY Hu and JL Wang and PF Yang and WZ Quan and X Wang and HX Ding and JT Fu and Y Peng and RH Zhang and HG Wang and LM Xie and K He and LL Wang and W Wei and LN Zhang and ZF Liu and YF Zhang, ACS NANO, 19, 4973-4982 (2025). (DOI: 10.1021/acsnano.4c17431) (abstract)
Mechanical force-induced interlayer sliding in interfacial ferroelectrics, Z Guan and LQ Wei and WC Fan and YC Sun and W Cao and M Tian and N Wan and WY Tong and BB Chen and PH Xiang and CG Duan and N Zhong, NATURE COMMUNICATIONS, 16, 986 (2025). (DOI: 10.1038/s41467-025-56073-9) (abstract)
Molecular Dynamics Simulation of Friction in a Lubricated Piston Ring- Cylinder Liner System with Tetrahedral Amorphous Carbon Coating, XW Zhao and YJ Lü and XL Yang and RB Chen and YF Zhang and QA Li, ACS APPLIED NANO MATERIALS, 8, 2328-2339 (2025). (DOI: 10.1021/acsanm.4c06443) (abstract)
Grain-Boundary Corrosion in UO2+δ from a Defect Chemical Perspective: A Case Study of the Σ5(310)001 Grain Boundary, MJ Wolf and AL Usler and RA De Souza, ACS APPLIED MATERIALS & INTERFACES, 17, 7906-7915 (2025). (DOI: 10.1021/acsami.4c20688) (abstract)
Microhabitat mechanisms induced by cationic amino-functionalized ionic liquid electrolytes on CO2 electroreduction, KL Peng and SJ Zeng and HY Zhang and HY Jiang and GL Li and L Yuan and X Li and M Wang and XP Zhang, SEPARATION AND PURIFICATION TECHNOLOGY, 362, 131672 (2025). (DOI: 10.1016/j.seppur.2025.131672) (abstract)
Achieving extreme rejuvenation and strain-hardening of metallic glass, RT Wan and ZL Long and YX Cui and LD You, JOURNAL OF ALLOYS AND COMPOUNDS, 1014, 178732 (2025). (DOI: 10.1016/j.jallcom.2025.178732) (abstract)
Oxidation mechanisms of ammonia and ethanol mixed fuel by using the ReaxFF-MD simulation, CC She and CC Xu and JM Gao and Z Wang and SH Jin and LJ Li and JF Wang and L Song and PW Chen and K Chen, FUEL, 388, 134439 (2025). (DOI: 10.1016/j.fuel.2025.134439) (abstract)
Phonon second harmonic generation in NaBr studied by inelastic neutron scattering and computer simulation, VV Ladygin and CN Saunders and CM Bernal-Choban and DL Abernathy and ME Manley and B Fultz, PHYSICAL REVIEW MATERIALS, 9, 015002 (2025). (DOI: 10.1103/PhysRevMaterials.9.015002) (abstract)
Ductilization of 2.6-GPa alloys via short-range ordered interfaces and supranano precipitates, YQ Yan and WH Cha and SD Liu and Y Ma and JHY Luan and Z Rao and C Liu and ZW Shan and J Lu and G Wu, SCIENCE, 387, 401-406 (2025). (DOI: 10.1126/science.adr4917) (abstract)
High-Performance Proton Exchange Membrane with Vertically Aligned Montmorillonite Nanochannels, YS Gao and ZL Qiao and L Zhang and L Shi, SMALL, 21, 2409192 (2025). (DOI: 10.1002/smll.202409192) (abstract)
Machine Learning for Thermal Conductivity Prediction in Graphene/Hexagonal Boron Nitride van der Waals Heterostructures, YZ Yang and RC Yang and J Yang and N Wei and YY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 2764-2774 (2025). (DOI: 10.1021/acs.jpcc.4c07939) (abstract)
Atomic-Scale Mechanisms Controlling the Early Aggregation of Sub 10 nm Amorphous Silica Nanoparticles in Vacuum, D Husanova and K Egamberdiev and F Safarov and A Ergasheva and A Shahzad and S Mirzaev and U Khalilov, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 2421-2428 (2025). (DOI: 10.1021/acs.jpcc.4c06095) (abstract)
Optimizing Biomimetic 3D Disordered Fibrous Network Structures for Lightweight, High-Strength Materials via Deep Reinforcement Learning, YH Yang and RN Bai and WL Gao and LT Cao and J Ren and ZZ Shao and SJ Ling, ADVANCED SCIENCE, 12 (2025). (DOI: 10.1002/advs.202413293) (abstract)
Molecular Design Strategies to Enhance the Electroresponse of Polyelectrolyte Brushes: Effects of Charge Fraction and Chain Length Dispersity, LA Smook and S de Beer, MACROMOLECULES, 58, 1185-1195 (2025). (DOI: 10.1021/acs.macromol.4c02579) (abstract)
Self-Oriented MoS2 Nanosheets on Microcrystalline Diamond Layers: Controlled Synthesis and Optoelectronic Effects, O Babcenko and M Sojková and M Hulman and J Cermák and A Kromka and VEP Claerbout and P Nicolini and D López-Carballeira and J Kulicek and B Rezek, ACS APPLIED ELECTRONIC MATERIALS, 7, 1004-1018 (2025). (DOI: 10.1021/acsaelm.4c01704) (abstract)
Extracting rates and activation free energies of martensitic transitions using nanomechanical force statistics: theory, models, and analysis, A Maitra and MP Gururajan, SCIENTIFIC REPORTS, 15, 3008 (2025). (DOI: 10.1038/s41598-025-87324-w) (abstract)
Ultrahigh Specific Strength by Bayesian Optimization of Carbon Nanolattices, P Serles and JW Yeo and M Haché and PG Demingos and JAT Kong and P Kiefer and S Dhulipala and B Kumral and KTRE Jia and S Yang and TJ Feng and CR Jia and PM Ajayan and CM Portela and M Wegener and J Howe and CV Singh and Y Zou and S Ryu and T Filleter, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202410651) (abstract)
Lattice Anisotropy-Driven Reduction of Phonon Velocities in Black Phosphorus, PP Joshi and D Unruh and N Mirzajani and TE Gage and LQ Wang and RY Li and HH Liu and LB Liang and I Arslan and MKY Chan and SB King, ACS NANO, 19, 4324-4332 (2025). (DOI: 10.1021/acsnano.4c12264) (abstract)
Modeling the diffusivity of hydrogen and the associated cushion gas in depleted hydrocarbon reservoir caprocks, C Kim and D Devegowda and ST Dang and M Mehana, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 105, 248-257 (2025). (DOI: 10.1016/j.ijhydene.2025.01.063) (abstract)
Effects of thermal shock on the performance of welded metallic compounds: A molecular dynamics approach, ET Wang and A Basem and ZA Hussein and NSS Singh and O Al Rawi and B Abdullaeva and S Salahshour and S Baghaei, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 162, 108618 (2025). (DOI: 10.1016/j.icheatmasstransfer.2025.108618) (abstract)
Energy-free and ultrafast nano pump of water, C Li and DD Zhou and F Zheng and YJ Wang and KD Bi, CHEMICAL ENGINEERING JOURNAL, 505, 159765 (2025). (DOI: 10.1016/j.cej.2025.159765) (abstract)
Mechano-dependent sorbitol accumulation supports biomolecular condensate, S Torrino and WM Oldham and AR Tejedor and IS Burgos and L Nasr and N Rachedi and K Fraissard and C Chauvet and C Sbai and BP O'Hara and S Abélanet and F Brau and C Favard and S Clavel and R Collepardo-Guevara and JR Espinosa and I Ben-Sahra and T Bertero, CELL, 188, 447-464 (2025). (DOI: 10.1016/j.cell.2024.10.048) (abstract)
Excellent moisture barrier performance of silicon-doped diamond-like carbon coating for highly hygroscopic polymers, DW Lai and WF Yang and ZY Liu and R Mu and CR Tian and GA Zhang and LL Shang and B Yu and XF Zhao and CF Sun and F Zhou, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 314, 118031 (2025). (DOI: 10.1016/j.mseb.2025.118031) (abstract)
Temperature-dependent competition between dislocation motion and phase transition in CdTe, J Li and K Luo and Q An, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 226, 109-121 (2025). (DOI: 10.1016/j.jmst.2024.11.046) (abstract)
Molecular simulation of the melting of PVDF crystal phases, S Mireja and DV Khakhar, COMPUTATIONAL MATERIALS SCIENCE, 250, 113690 (2025). (DOI: 10.1016/j.commatsci.2025.113690) (abstract)
Deciphering the atomic-scale interactions between screw dislocation and copper precipitate in austenitic stainless steel using molecular dynamics simulation, S Biswal and RK Barik and A Bakshi and S Neogy and R Tewari and A Dutta and D Chakrabarti, COMPUTATIONAL MATERIALS SCIENCE, 250, 113703 (2025). (DOI: 10.1016/j.commatsci.2025.113703) (abstract)
Reactive molecular dynamics simulation of the carbendazim degradation induced by reactive oxygen plasma species, R Mishra and A Vaid and A Joseph, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1245, 115092 (2025). (DOI: 10.1016/j.comptc.2025.115092) (abstract)
Mechanistic nuclear fuel performance modeling of uranium nitride, JT Rizk and MWD Cooper and PCA Simon and AJ Schneider and DA Andersson and SR Novascone and C Matthews, JOURNAL OF NUCLEAR MATERIALS, 606, 155604 (2025). (DOI: 10.1016/j.jnucmat.2024.155604) (abstract)
Glass Transition in Monolayers of Rough Colloidal Ellipsoids, J Liang and X Feng and N Zheng and HG Wang and R Ni and ZX Zhang, PHYSICAL REVIEW LETTERS, 134, 038202 (2025). (DOI: 10.1103/PhysRevLett.134.038202) (abstract)
Viscosity and Structural Characteristics of HIsmelt Chromium-Containing Slag, YJ Zhang and KX Jiao and JL Zhang and XY Fan, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 56, 1423-1433 (2025). (DOI: 10.1007/s11663-024-03423-5) (abstract)
Grain boundary energy control in zinc aluminate nanoceramics, LS Martin and A Campos-Quiros and M Watanabe and JK Mason and PCM Fossati and BP Uberuaga and RHR Castro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 108 (2025). (DOI: 10.1111/jace.20383) (abstract)
Defects vibrations engineering for enhancing interfacial thermal transport in polymer composites, YJ Zhou and R Ciarla and A Boonkird and S Raza and T Nguyen and JW Zhou and NC Osti and E Mamontov and Z Jiang and XB Zuo and J Ranasinghe and WG Hu and B Scott and JH Chen and DK Hensley and SX Huang and J Liu and MD Li and YF Xu, SCIENCE ADVANCES, 11, eadp6516 (2025). (DOI: 10.1126/sciadv.adp6516) (abstract)
Deformation behavior and interface analysis of SiCp/Al composites by vibration cutting based on molecular dynamics, ZP Hao and SN Li and YH Fan, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 239, 3738-3750 (2025). (DOI: 10.1177/09544062251314278) (abstract)
Prismatic dislocation- 11-21 twin interaction as a source of uncommon pyramidal-⟨a⟩ dislocation in HCP metals, S Zhou and P Chen and XH Zhang and B Li and HY Wang, MATERIALS RESEARCH LETTERS, 13, 338-347 (2025). (DOI: 10.1080/21663831.2025.2454489) (abstract)
Growth of Hexagonal Boron Nitride from Molten Nickel Solutions: A Reactive Molecular Dynamics Study, A Ahmadisharaf and B Liu and JH Edgar and J Comer, ACS APPLIED MATERIALS & INTERFACES, 17, 11213-11226 (2025). (DOI: 10.1021/acsami.4c16991) (abstract)
Observation of the spatiotemporal multiscale evolution mechanism for the interaction between nanosecond pulsed laser and fused silica, TT Wang and QS Bai and XJ Liu and XS Xu and WM Guo and HF Wang and YH Dou, OPTICS COMMUNICATIONS, 579, 131523 (2025). (DOI: 10.1016/j.optcom.2025.131523) (abstract)
Binding of a graphene-protein antenna complex-A computational study, JD Perea and MI Ortiz-Torres and LMM Mendoza and Y Hernández and S León, APPLIED MATERIALS TODAY, 42, 102608 (2025). (DOI: 10.1016/j.apmt.2025.102608) (abstract)
The separation energy of two nanograins: Results from atomistic simulations, ML Nietiadi and HM Urbassek and Y Rosandi, PHYSICS LETTERS A, 535, 130286 (2025). (DOI: 10.1016/j.physleta.2025.130286) (abstract)
Creep mechanisms and microstructural evidence of nanocrystalline CoCrFeMnNi, M Luo and HT Li and SW Song and HG Xiang and XH Peng, PHYSICA B-CONDENSED MATTER, 700, 416940 (2025). (DOI: 10.1016/j.physb.2025.416940) (abstract)
Integrated approach of coarse-grained molecular dynamics calculations and machine learning for understanding mechanical properties of filler- filled polymer models, K Yoshida and Y Kanematsu and DSR Rocabado and T Ishimoto, COMPUTATIONAL MATERIALS SCIENCE, 250, 113706 (2025). (DOI: 10.1016/j.commatsci.2025.113706) (abstract)
Fundamental investigation on the micro-explosion of aluminum-lithium alloy particle, YT Zhou and Q Mao and NGS Ing and QZ Chu and LJ Liao and BL Shi, COMBUSTION AND FLAME, 274, 113983 (2025). (DOI: 10.1016/j.combustflame.2025.113983) (abstract)
Comparative research on atomic diffusion of diamond/Ni and MWCNTs/Ni interfaces with molecular dynamics and experimental methods, JB Dai and D Wei and ZB Wang and L Si and SY Cao and H Liu and ZJ Ye, CERAMICS INTERNATIONAL, 51, 5434-5450 (2025). (DOI: 10.1016/j.ceramint.2024.12.191) (abstract)
Mechanism of solid-liquid phase transition in coronal core-shell microcapsules phase change materials: Molecular simulations and microscopic experiments, ZY Liu and X Jin and Y Li and JY Jiang, JOURNAL OF ENERGY STORAGE, 111, 115466 (2025). (DOI: 10.1016/j.est.2025.115466) (abstract)
Dynamical Theory of Angle-Resolved Electron Energy Loss and Gain Spectroscopies of Phonons and Magnons in Transmission Electron Microscopy Including Multiple Scattering Effects, JA Castellanos-Reyes and PM Zeiger and J Rusz, PHYSICAL REVIEW LETTERS, 134, 036402 (2025). (DOI: 10.1103/PhysRevLett.134.036402) (abstract)
Molecular dynamics of hydrogen-induced BCC/FCC phase transition and cracking in plastic deformation of X80 duplex pipeline steel, GY Qiao and SY Huang and YG Liu and JT Sha and RX Bai and BH Che and FR Xiao and K Xu and LX Li, ENGINEERING FAILURE ANALYSIS, 170, 109324 (2025). (DOI: 10.1016/j.engfailanal.2025.109324) (abstract)
Evaluating ion dynamics through Coulomb and Yukawa interaction potentials in one-component strongly coupled plasmas, SS Mishra and S Bhattacharjee and P Brault, PHYSICAL REVIEW E, 111, 015208 (2025). (DOI: 10.1103/PhysRevE.111.015208) (abstract)
Exploring the effects of temperature, transverse pressure, and strain rate on axial tensile behavior of perfect UHMWPE crystals using molecular dynamics, MAN Dewapriya and JW Gillespie and JM Deitzel, COMPOSITES PART B-ENGINEERING, 294, 112160 (2025). (DOI: 10.1016/j.compositesb.2025.112160) (abstract)
Enhanced sampling of robust molecular datasets with uncertainty-based collective variables, AR Tan and JCB Dietschreit and R Gómez- Bombarelli, JOURNAL OF CHEMICAL PHYSICS, 162, 034114 (2025). (DOI: 10.1063/5.0246178) (abstract)
Computationally efficient machine-learned model for GST phase change materials via direct and indirect learning, OR Dunton and T Arbaugh and FW Starr, JOURNAL OF CHEMICAL PHYSICS, 162, 034501 (2025). (DOI: 10.1063/5.0246999) (abstract)
Nanoscale water behavior and its impact on adsorption: A case study with CNTs and diclofenac, PRB Côrtes and NA Loubet and LS Moreira and CA Menéndez and GA Appignanesi and MH Köhler and JR Bordin, JOURNAL OF CHEMICAL PHYSICS, 162, 034701 (2025). (DOI: 10.1063/5.0246155) (abstract)
The spallation characteristics of polycrystalline aluminum with helium bubbles under a wide range of shock stresses, TT Zhou and WY Zhang and FQ Zhao and AM He and P Wang, JOURNAL OF APPLIED PHYSICS, 137, 035901 (2025). (DOI: 10.1063/5.0238040) (abstract)
A coarse-grained molecular dynamics simulation on the mechanical and thermal properties of natural rubber composites reinforced by fullerene nanoparticles, Q Li and FL Zeng and JZ Cui and HY Guo, JOURNAL OF MOLECULAR MODELING, 31, 56 (2025). (DOI: 10.1007/s00894-025-06278-y) (abstract)
Pembrolizumab and chemotherapy in high-risk, early-stage, ER+/HER2- breast cancer: a randomized phase 3 trial, F Cardoso and J O'Shaughnessy and ZZ Liu and H Mcarthur and P Schmid and J Cortes and N Harbeck and ML Telli and DW Cescon and PA Fasching and ZM Shao and D Loirat and YH Park and MG Fernandez and G Rubovszky and L Spring and SA Im and RA Hui and T Takano and F Andre and H Yasojima and Y Ding and LY Jia and V Karantza and K Tryfonidis and A Bardia, NATURE MEDICINE, 31, 442-448 (2025). (DOI: 10.1038/s41591-024-03415-7) (abstract)
Engineering Polar Vortices via Strain Soliton Interactions in Marginally Twisted Multilayer Graphene, YH Li and H Meng and YH Wei and HH Zhang and MM Xue and SS Lin and T Taniguchi and K Watanabe and ZH Zhang and Y Shi and XR Wang and Y Shi and FC Wu and ZY Fei, NANO LETTERS, 25, 1584-1592 (2025). (DOI: 10.1021/acs.nanolett.4c05666) (abstract)
Genetic Algorithm Workflow for Parameterization of a Water Model Using the Vashishta Force Field, AVC Camposano and EM Nordhagen and HA Sveinsson and A Malthe-Sorenssen, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 1331-1342 (2025). (DOI: 10.1021/acs.jpcb.4c06389) (abstract)
Revealing the Water Structure at Neutral and Charged Graphene/Water Interfaces through Quantum Simulations of Sum Frequency Generation Spectra, R Rashmi and TO Balogun and G Azom and H Agnew and R Kumar and F Paesani, ACS NANO, 19, 4876-4886 (2025). (DOI: 10.1021/acsnano.4c16486) (abstract)
An In Situ TEM Study of the Diffusivity of Gold Atoms in Nanocomposite Thin Films by Zirconia Co-Deposition: Implication for Neuromorphic Devices, A Casu and C Melis and G Divitini and F Profumo and M Lizzano and F Borghi and YP Ivanov and R Dettori and L Colombo and P Milani and A Falqui, ACS APPLIED NANO MATERIALS, 8, 1762-1772 (2025). (DOI: 10.1021/acsanm.4c05993) (abstract)
Molten Sn solvent expands liquid metal catalysis, JM Tang and N Meftahi and AJ Christofferson and J Sun and RH Yu and MA Rahim and JB Tang and GZ Mao and T Daeneke and RB Kaner and SP Russo and K Kalantar- Zadeh, NATURE COMMUNICATIONS, 16, 907 (2025). (DOI: 10.1038/s41467-025-56222-0) (abstract)
Anomalous entropy-driven kinetics of dislocation nucleation, S Bagchi and D Perez, NATURE COMMUNICATIONS, 16, 912 (2025). (DOI: 10.1038/s41467-025-56272-4) (abstract)
Effect of nanopore on mechanical characteristics of indium selenide membrane, TN Vu and V Pham and DB Luu and NH Tran and PTN Nguyen and BK Nguyen and QB Tao, JOURNAL OF THE BRAZILIAN SOCIETY OF MECHANICAL SCIENCES AND ENGINEERING, 47, 83 (2025). (DOI: 10.1007/s40430-025-05397-0) (abstract)
Strengthening mechanisms and deformation behavior of Au/Ag bilayer using nanoindentation, H Mes-adi and M Lablali and MA Ichou and K Saadouni and M Mazroui, SOLID STATE COMMUNICATIONS, 397, 115844 (2025). (DOI: 10.1016/j.ssc.2025.115844) (abstract)
Mechanism on lattice thermal conductivity of carbon-vacancy and porous medium entropy ceramics, XT Zhou and YJ Xu and Y Chen and FY Tian, SCRIPTA MATERIALIA, 259, 116568 (2025). (DOI: 10.1016/j.scriptamat.2025.116568) (abstract)
Hydrogenation regimes effects on the thermal properties of planar net-'r via molecular dynamics simulation, Q Min and J Zhang, PHYSICA B-CONDENSED MATTER, 700, 416933 (2025). (DOI: 10.1016/j.physb.2025.416933) (abstract)
Effect of Re segregation on irradiation damage behavior of Mo-Re alloys, J Wang and CX Han and HX Zong and XD Ding and J Sun, COMPUTATIONAL MATERIALS SCIENCE, 250, 113704 (2025). (DOI: 10.1016/j.commatsci.2025.113704) (abstract)
Separation of sticker-spacer energetics governs the coalescence of metastable condensates, A Chattaraj and EI Shakhnovich, BIOPHYSICAL JOURNAL, 124, 428-439 (2025). (DOI: 10.1016/j.bpj.2024.12.017) (abstract)
Effects of high-temperature annealing on structural and mechanical properties of amorphous carbon materials investigated by molecular dynamics simulations, IC Yeh and NT Tran and DB Knorr, CARBON, 234, 120006 (2025). (DOI: 10.1016/j.carbon.2025.120006) (abstract)
Nonmonotonic Constitutive Curves and Shear Banding in Dry and Wet Granular Flows, C Ness and SM Fielding, PHYSICAL REVIEW LETTERS, 134, 038201 (2025). (DOI: 10.1103/PhysRevLett.134.038201) (abstract)
Electronic structure and properties of trapped holes in crystalline and amorphous Ga2O3, C Kaewmeechai and J Strand and A Shluger, PHYSICAL REVIEW B, 111, 035203 (2025). (DOI: 10.1103/PhysRevB.111.035203) (abstract)
Phase behavior and dynamics of active Brownian particles in an alignment field, S Othman and J Midya and T Auth and G Gompper, PHYSICAL REVIEW E, 111, 015425 (2025). (DOI: 10.1103/PhysRevE.111.015425) (abstract)
Effects of heating rate and sintering temperature on the tensile properties of sintered γ-Ti/Al nanoparticle chains, HD Zhang and QR Jiang and YW Han and MR Fiske and JE Edmunson and S Jiang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 58, 035309 (2025). (DOI: 10.1088/1361-6463/ad8892) (abstract)
The Effects of Grain Size on the Mechanical Properties of Nanocrystalline NiCoFe Nickel-Based Medium Entropy Alloys, XF Lu and YJ Chang and ZH Qiu and SL Gong and KX Zhang and JT Yin and JQ Ren and X Guo, CRYSTAL RESEARCH AND TECHNOLOGY, 60 (2025). (DOI: 10.1002/crat.202400196) (abstract)
Effect of Pressure on the Structural Characteristics of FeAl Alloys During Solidification Using Molecular Dynamics Simulation, R Ridwan and S Sudarno and W Nuriana, ADVANCED THEORY AND SIMULATIONS, 8 (2025). (DOI: 10.1002/adts.202401210) (abstract)
Molecular Understanding of CO2 Absorption by Choline Chloride/Urea Confined within Nanoslits, RG Ma and WQ Wang and Y Qin and MF Niu and XH Lu and YD Zhu, LANGMUIR, 41, 2551-2561 (2025). (DOI: 10.1021/acs.langmuir.4c04322) (abstract)
Observation of Extraordinary Vibration Scatterings Induced by Strong Anharmonicity in Lead-Free Halide Double Perovskites, G Wang and JZ Zheng and J Xue and YX Xu and QY Zheng and G Hautier and HP Lu and YG Zhou, ADVANCED SCIENCE, 12 (2025). (DOI: 10.1002/advs.202408149) (abstract)
Effect of thermal fluctuations on the average shape of a graphene nanosheet suspended in a shear flow, S Gravelle and C Kamal and L Botto, ACTA MECHANICA, 236, 5803-5813 (2025). (DOI: 10.1007/s00707-024-04190-9) (abstract)
In situ electrochemical production of solid peroxide from urine, XJ Shi and Y Jiang and BL Zeng and ZY Sun and MJ Yun and P Lv and Y Jia and XL Zheng, NATURE CATALYSIS, 8 (2025). (DOI: 10.1038/s41929-024-01277-3) (abstract)
Revitalizing interphase in all-solid-state Li metal batteries by electrophile reduction, WR Zhang and ZY Wang and HL Wan and AM Li and YJ Liu and SC Liou and K Zhang and YX Ren and C Jayawardana and BL Lucht and CS Wang, NATURE MATERIALS, 24 (2025). (DOI: 10.1038/s41563-024-02064-y) (abstract)
Short-range ordering suppresses mechanical annealing in CoCrNi alloy nanopillars, LL Wang and C Xu and BP Zhu and JZ Liu and NN Liang and RC Liu and Y Cao and YH Zhao, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 287, 109979 (2025). (DOI: 10.1016/j.ijmecsci.2025.109979) (abstract)
Mechanical properties of knitted carbon nanotube sheet: A molecular dynamics study, ZW Zhuang and JY Chang and JD Fan and M Li and T Dumitrica and H Xu, DIAMOND AND RELATED MATERIALS, 152, 112005 (2025). (DOI: 10.1016/j.diamond.2025.112005) (abstract)
Emergent atomic environments in twisted bilayer graphene and their use in the prediction of the vibrational properties, D Ickecan and YE Okyayli and EA Bleda and D Erbahar, COMPUTATIONAL MATERIALS SCIENCE, 250, 113669 (2025). (DOI: 10.1016/j.commatsci.2025.113669) (abstract)
Dynamics and kinetics exploration of the oxygen reduction reaction at the Fe-N4/C-water interface accelerated by a machine learning force field, QH Yu and P Li and X Ni and YY Li and L Wang, CHEMICAL SCIENCE, 16, 3620-3629 (2025). (DOI: 10.1039/d4sc06422d) (abstract)
A reactive molecular dynamics study on high-temperature pyrolysis mechanism of n-propylbenzene, WJ Luo and ZH Zhou and HB Ning, CHEMICAL PHYSICS LETTERS, 863, 141891 (2025). (DOI: 10.1016/j.cplett.2025.141891) (abstract)
Seismic Control of Tower-Pile System of Suspension Bridges Considering Soil-Structure Interaction under Near-Field Ground Motions, SHH Lavassani and H Alizadeh and R Doroudi, STRUCTURAL ENGINEERING INTERNATIONAL, 35, 707-722 (2025). (DOI: 10.1080/10168664.2024.2416941) (abstract)
Investigating the decomposition mechanism of DNAN/DNB cocrystal explosive under high temperature using ReaxFF/lg molecular dynamics simulations, XY Li and BG Wang and YF Chen and JS Mao and JH Du and L Yang, JOURNAL OF MOLECULAR MODELING, 31, 51 (2025). (DOI: 10.1007/s00894-025-06281-3) (abstract)
Insights into nanomechanical behavior of ettringite: Simulations of nanoindentation based on molecular dynamics, JY Zhao and YH Zhang and CY Cui and BM Wang, MATERIALS TODAY COMMUNICATIONS, 43, 111637 (2025). (DOI: 10.1016/j.mtcomm.2025.111637) (abstract)
Zn segregation in BCC Fe grain boundaries and its role in liquid metal embrittlement revealed by atomistic simulations, HJ Mei and LY Cheng and L Chen and FF Wang and GQ Yang and JF Li and LT Kong, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 225, 21-30 (2025). (DOI: 10.1016/j.jmst.2024.10.052) (abstract)
The true transverse rupture strength calculated based on ab-initio methods for brittle Ti(C,N)-based cermets, XY Yan and H Wang and SY Wen and JC Wang and L Zhang and Y Du, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 225, 1-10 (2025). (DOI: 10.1016/j.jmst.2024.11.021) (abstract)
The influence of glass beads on the mechanical properties of road marking materials, Q Chen and ZX Guo and W Gao and WJ Niu and GB Chai and C Qin and JJ Zheng, ALEXANDRIA ENGINEERING JOURNAL, 117, 490-498 (2025). (DOI: 10.1016/j.aej.2024.12.088) (abstract)
ReaxFF molecular dynamics investigation of hot spot under electric field in RDX embedded with carbon nanotube, F Miao and LL Wei and M Xu and XL Cheng and Z Wang and SQ Feng, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1244, 115083 (2025). (DOI: 10.1016/j.comptc.2025.115083) (abstract)
Oxidation behavior of SiC in dissociated oxygen environments, ZZ Chen and LP Liu and J Guo and CR Li and J Yu and Y Yin and SG Li and K Ren and M Yi and GL Wang and YG Wang, ACTA MATERIALIA, 286, 120745 (2025). (DOI: 10.1016/j.actamat.2025.120745) (abstract)
Exploring the role of telechelic polymers and temperature variations on the behavior of diluted microemulsions: A molecular dynamics study, R Elhajjam and M Khatouri and R Ahfir and L Talha and A Arbia and S El Khaoui and Z Basbassi and M Naji and M Filali, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 709, 136148 (2025). (DOI: 10.1016/j.colsurfa.2025.136148) (abstract)
Unveiling the effect of stress on vacancy diffusion isotropy at high temperature in Ni-Re Systems: Insights from atomic simulations, SC Du and SY Lin and WY Zhao and Y Ru and YL Pei and SS Li and SK Gong, MATERIALS & DESIGN, 250, 113605 (2025). (DOI: 10.1016/j.matdes.2025.113605) (abstract)
Nanoscale interfacial tribology behavior between clay and sand: effects of cations, normal load and sliding velocity, ZY He and YY Zheng and ZY Yin and PC Wei, ACTA GEOTECHNICA, 20, 2761-2778 (2025). (DOI: 10.1007/s11440-024-02508-4) (abstract)
Effect of artificial viscosity on shocked particle-laden flows for staggered grid Lagrangian methods, PL Barclay and AK Harrison, COMPUTATIONAL PARTICLE MECHANICS, 12, 1633-1652 (2025). (DOI: 10.1007/s40571-024-00890-0) (abstract)
Mesoscale simulation of the compression and small-strain elastic shear behavior of illite nanoparticle assemblies, HJ Zhu and AJ Whittle and RJM Pellenq, ACTA GEOTECHNICA, 20, 781-802 (2025). (DOI: 10.1007/s11440-024-02440-7) (abstract)
Effect of Metal Catalyst Facets on Polyethylene Adsorption, RM Mehendale and DG Vlachos and S Caratzoulas, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 2000-2010 (2025). (DOI: 10.1021/acs.jpcc.4c07594) (abstract)
Atom's Dynamics and Crystal Structure: An Ordinal Pattern Method, R Abram and R Nowak and D Chrobak, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 1136-1142 (2025). (DOI: 10.1021/acs.jpca.4c06151) (abstract)
Revisiting the in-plane and in-channel diffusion of lithium ions in a solid-state electrolyte at room temperature through neural network- assisted molecular dynamics simulations, Y Huang and D Zhao and MS Deng and HJ Shen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 3243-3252 (2025). (DOI: 10.1039/d4cp04472j) (abstract)
Retention, sputtering and surface chemistry at tungsten oxide surface facing deuterium plasma, M Sharkass and S Dwivedi and YK Shin and M Nieto-Perez and ACT van Duin and PS Krstic, JOURNAL OF NUCLEAR MATERIALS, 606, 155622 (2025). (DOI: 10.1016/j.jnucmat.2025.155622) (abstract)
Shock consolidation and spallation in nanopowdered Mg: Contributed by deformation twinning and disordering, MY Wang and D He and W Bi and M Shang and Y Cai and L Deng and X Zhang and F Zhao and J Tang and L Wang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 224, 105-124 (2025). (DOI: 10.1016/j.jmst.2024.10.041) (abstract)
In-situ wettability alteration of organic-rich shale caprock in hydrogen with cushion gas: Implications for hydrogen geo-storage, XR Yu and SD Rao and LY Zhang and YX Li and CW Liu and M Yang and ZX Chen, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 103, 75-86 (2025). (DOI: 10.1016/j.ijhydene.2025.01.062) (abstract)
Investigating surface composition of Ni-Mo alloys: A hybrid Monte Carlo/ Molecular Dynamics approach, A Gupta and C Dahale and S Maiti and SG Srinivasan and B Rai, SOLID STATE COMMUNICATIONS, 397, 115841 (2025). (DOI: 10.1016/j.ssc.2025.115841) (abstract)
Characterizing dynamic heterogeneities during nanogel degradation, ZF Mira and V Palkar and O Kuksenok, SOFT MATTER, 21 (2025). (DOI: 10.1039/d4sm01256a) (abstract)
Making a strong and ductile amorphous alloy by modulating the structural rejuvenation, C Wang and Y Tang and XP Ouyang and HK Wang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 924, 147843 (2025). (DOI: 10.1016/j.msea.2025.147843) (abstract)
Atomistic insights into friction and wear responses of NiCoCr medium entropy alloy: Influence of pre-strained monolayer graphene coating, P Chen and XQ Ye and JW Yang and LY Wu and XX Qiao and J Zhang and LH Su, JOURNAL OF ALLOYS AND COMPOUNDS, 1014, 178697 (2025). (DOI: 10.1016/j.jallcom.2025.178697) (abstract)
The importance of accounting for the Tolman correction to surface tension for nucleation and growth modeling of Fe clusters, A Khrabry and LES Hoffenberg and ID Kaganovich and Y Barsukov and DB Graves, AEROSOL SCIENCE AND TECHNOLOGY, 59, 743-764 (2025). (DOI: 10.1080/02786826.2025.2452895) (abstract)
Dual-Scale Friction Dynamics Associated with Moiré Superlattices in Layered Materials, HZ Bai and GJ Zou and HW Bao and SZ Li and F Ma and HJ Gao, ADVANCED FUNCTIONAL MATERIALS, 35, 2420760 (2025). (DOI: 10.1002/adfm.202420760) (abstract)
Molecular Insights into the Adsorption of Deposit Control Additives from Hydrocarbon Fuels, C Corral-Casas and CA Latorre and C Gattinoni and M Brewer and J Karl and D Dini and JP Ewen, LANGMUIR, 41, 1900-1913 (2025). (DOI: 10.1021/acs.langmuir.4c04368) (abstract)
Toward Surface Passivation of Black Phosphorus via a Self-Assembled Ferrocene Molecular Layer, LH Mu and SY Gao and J Jiang and ML Wang and L Chen and SQ Sheng, LANGMUIR, 41, 3228-3235 (2025). (DOI: 10.1021/acs.langmuir.4c03999) (abstract)
High-efficiency water transport and boron removal in polyamide membranes enabled by surface-grafted self-assembled monolayer molecular brushes, JL He and JS Wu and YX Yang and H Zhang and JX He and XB Tian and XD Zhou and QY Wang and YJ Liu and QY Wang and L Li, JOURNAL OF MEMBRANE SCIENCE, 719, 123722 (2025). (DOI: 10.1016/j.memsci.2025.123722) (abstract)
Mechanical behavior of planar β-borophene under different loadings: Insights from molecular dynamics simulations, YT Yang and TW Han and YY Sun and XZ Li and XY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 249, 113687 (2025). (DOI: 10.1016/j.commatsci.2025.113687) (abstract)
Nonlinear elasticity degrades monolayer fracture toughness, I Greenfeld and SD Jiang and L Yang and HD Wagner, ACTA MATERIALIA, 286, 120727 (2025). (DOI: 10.1016/j.actamat.2025.120727) (abstract)
Collective motion and its connection to the energy landscape in 2D soft crystals, MR Hassan and SR Aronow and JF Douglas and FW Starr, SOFT MATTER, 21, 2070-2080 (2025). (DOI: 10.1039/d4sm01405g) (abstract)
All-around local structure classification with supervised learning: The example of crystal phases and dislocations in complex oxides ☆, J Furstoss and CR Salazar and P Carrez and P Hirel and J Lam, COMPUTER PHYSICS COMMUNICATIONS, 309, 109480 (2025). (DOI: 10.1016/j.cpc.2024.109480) (abstract)
Molecular dynamics modeling in catalyst layer development for PEM fuel cell, LH Fan and JQ Wang and DFR Diaz and LC Li and Y Wang and K Jiao, PROGRESS IN ENERGY AND COMBUSTION SCIENCE, 108, 101220 (2025). (DOI: 10.1016/j.pecs.2025.101220) (abstract)
Asymmetric intermixing and kinetic analysis in Ni/Ti multilayers, JL Zhao and K Yi and H Wang and XX Li and HB He and JD Shao, APPLIED SURFACE SCIENCE, 688, 162422 (2025). (DOI: 10.1016/j.apsusc.2025.162422) (abstract)
Continuous photo-oxidation of methane to methanol at an atomically tailored reticular gas-solid interface, YC Hao and LW Chen and HD Liu and WF Nie and XJ Ge and JN Li and HZ Huang and C Sun and CC Lv and SB Ning and LJ Gao and YG Li and SF Wang and AX Yin and B Wang and JH Ye, NATURE COMMUNICATIONS, 16, 747 (2025). (DOI: 10.1038/s41467-025-56180-7) (abstract)
Gypsum heterogenous nucleation pathways regulated by surface functional groups and hydrophobicity, YF Guan and XY Hong and V Karanikola and ZX Wang and WY Pan and HA Wu and FC Wang and HQ Yu and M Elimelech, NATURE COMMUNICATIONS, 16, 713 (2025). (DOI: 10.1038/s41467-025-55993-w) (abstract)
Spontaneous curvature in two-dimensional van der Waals heterostructures, YX Gao and FL Deng and R He and ZC Zhong, NATURE COMMUNICATIONS, 16, 717 (2025). (DOI: 10.1038/s41467-025-56055-x) (abstract)
Understanding the stress-induced grain boundary migration behavior in a deformed Mg alloy: The role of deformation twin and grain rotation, ZJ Zhang and L Yuan and JP Ma and MY Zheng and DB Shan and B Guo, INTERNATIONAL JOURNAL OF PLASTICITY, 185, 104244 (2025). (DOI: 10.1016/j.ijplas.2025.104244) (abstract)
C-C bond rupture initiated graphitization achieves highly efficient diamond polishing, N Liu and L Lei and H Lu and HL Jiang and YJ Zhang and JF Xiao and JG Zhang and X Chen and JF Xu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 287, 109958 (2025). (DOI: 10.1016/j.ijmecsci.2025.109958) (abstract)
Effects of strain rate on the superelasticity of polycrystalline NiTi shape memory alloy with microvoids: constitutive modeling and molecular dynamics, X Zhu and SH Li and S Zhou and H Yuan and G Dui, ACTA MECHANICA, 236, 1381-1394 (2025). (DOI: 10.1007/s00707-025-04223-x) (abstract)
Noncatalytic Reduction of Nitrogen Oxide and Soot Inhibition during Cocombustion with Biotar: The Molecular Dynamics Modeling Approach, SH Zhao and YQ Liu and YL Wei and J Yan and HM Gu, JOURNAL OF PHYSICAL CHEMISTRY A, 129, 1125-1135 (2025). (DOI: 10.1021/acs.jpca.4c07499) (abstract)
Control of the Phase Distribution in TMDs by Strain Engineering and Kirigami Techniques, A Jangir and DT Ho and U Schwingenschlögl, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 811-817 (2025). (DOI: 10.1021/acs.jpclett.4c03464) (abstract)
Accurate QM/MM Molecular Dynamics for Periodic Systems in GPU4PYSCF with Applications to Enzyme Catalysis, CH Li and GKL Chan, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 803-816 (2025). (DOI: 10.1021/acs.jctc.4c01698) (abstract)
Identifying Key Parameters for Mixed Organic Electrolytes for Lithium- Sulfur Battery, M Parekh and N Sapkota and B Henry and M Everette and L Fan and BG Lu and M Hu and C Sutton and AM Rao, ACS APPLIED ENERGY MATERIALS, 8, 903-911 (2025). (DOI: 10.1021/acsaem.4c02435) (abstract)
Strengthening nanostructured metals through dynamic recovery, AP Carvalho and AY Liang and M Kawasaki and L Cupertino-Malheiros and PS Branicio and RB Figueiredo, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 35, 754-763 (2025). (DOI: 10.1016/j.jmrt.2025.01.053) (abstract)
Influence of crystallographic orientations and nanovoid on the plastic mechanism and damage behavior of single-crystal tungsten under shock, ZY Li and WS Liu and YZ Ma and CP Liang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 35, 714-725 (2025). (DOI: 10.1016/j.jmrt.2025.01.040) (abstract)
Kinking-induced 1121 twin in Ti-Sn and Ti-Al alloys, K Rao and PY Liu and S Ni and M Song and ZR Liu and MY Gong and J Wang, ACTA MATERIALIA, 286, 120737 (2025). (DOI: 10.1016/j.actamat.2025.120737) (abstract)
Unraveling the role of temperature on the onset of ejecta formation at atomic scales, MJ Echeverria and AM Saunders and RE Rudd and T Haxhimali and SJ Fensin and AM Dongare, COMPUTATIONAL MATERIALS SCIENCE, 249, 113659 (2025). (DOI: 10.1016/j.commatsci.2025.113659) (abstract)
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Universal power-law scaling in the packing structure of frictional granular materials, JJ Tang and XH Wen and Z Zhang and YJ Wang, PHYSICAL REVIEW E, 111, 015420 (2025). (DOI: 10.1103/PhysRevE.111.015420) (abstract)
High-temperature threshold of damage of SiC by swift heavy ions, DI Zainutdinov and VA Borodin and SA Gorbunov and N Medvedev and RA Rymzhanov and MV Sorokin and RA Voronkov and AE Volkov, JOURNAL OF ALLOYS AND COMPOUNDS, 1013, 178524 (2025). (DOI: 10.1016/j.jallcom.2025.178524) (abstract)
Methane hydrate decomposition in fluid flow environment: Insights from molecular dynamics simulations, KH Li and MJ Li and BB Chen and SJ Wang and MJ Yang and YC Song, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 241, 126731 (2025). (DOI: 10.1016/j.ijheatmasstransfer.2025.126731) (abstract)
Influence of Y (yttrium) doping on thermal stability of nanocrystalline AlCoCrCuFeNi high entropy alloy, K Sikdar and A Mahata and C Chattopadhyay and D Roy and R Mitra, INTERMETALLICS, 179, 108638 (2025). (DOI: 10.1016/j.intermet.2025.108638) (abstract)
Scymol: A python-based software package for initializing and running molecular dynamics simulations using LAMMPS, EI Assaf and E Maalouf and XY Liu and P Lin and S Erkens, SOFTWAREX, 29, 102044 (2025). (DOI: 10.1016/j.softx.2025.102044) (abstract)
CG modeling of nucleosome arrays reveals the salt-dependent chromatin fiber conformational variability, TD Sun and N Korolev and AP Lyubartsev and L Nordenskioeld, JOURNAL OF CHEMICAL PHYSICS, 162, 024101 (2025). (DOI: 10.1063/5.0242509) (abstract)
Toward mitigating the impact of non-bulk defects on describing water structure in salt aqueous solutions: Characterizing solution density with a network-based structural indicator, JL Han and YT Gao and YX Feng and ZW Yu and J Wu and HW Fang, JOURNAL OF CHEMICAL PHYSICS, 162, 024503 (2025). (DOI: 10.1063/5.0243846) (abstract)
Dynamical properties of hydrogen fluid at high pressures, G Gliaudelis and V Lukyanchuk and N Chtchelkatchev and I Saitov and N Kondratyuk, JOURNAL OF CHEMICAL PHYSICS, 162, 024504 (2025). (DOI: 10.1063/5.0236394) (abstract)
The bcc coating of Lennard-Jones crystal nuclei vanishes with a change of local structure detection algorithm, W Gispen and APD Ortiz and M Dijkstra, JOURNAL OF CHEMICAL PHYSICS, 162, 024502 (2025). (DOI: 10.1063/5.0239424) (abstract)
Tracking Cholesterol Flip-Flop in Mammalian Plasma Membrane through Coarse-Grained Molecular Dynamics Simulations, A Dutta and M Kumari and HK Kashyap, LANGMUIR, 41, 1651-1663 (2025). (DOI: 10.1021/acs.langmuir.4c03717) (abstract)
Structural and Dynamic Heterogeneity of Deep Eutectic Solvents Composed of Choline Chloride and Ortho-Phenol Derivatives, D Poe and DO Abranches and XY Wang and J Klein and W Dean and BB Hansen and B Doherty and C Fraenza and B Gurkan and JR Sangoro and M Tuckerman and SG Greenbaum and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 1360-1375 (2025). (DOI: 10.1021/acs.jpcb.4c06787) (abstract)
Accurate Force Field for Carbon Dioxide-Silica Interactions Based on Density Functional Theory, SM Godahewa and T Jayawardena and WH Thompson and JA Greathouse, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 1122-1134 (2025). (DOI: 10.1021/acs.jpcb.4c07413) (abstract)
Molecular dynamic simulation study on the influence of heating rate on the thermal decomposition process of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), XF Wei and S Sha and QY Duan, JOURNAL OF MOLECULAR MODELING, 31, 47 (2025). (DOI: 10.1007/s00894-024-06270-y) (abstract)
Strong adsorption of guanidinium cations to the air-water interface, F Bernal and A Dodin and C Kyprianou and DT Limmer and RJ Saykally, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2418443122 (2025). (DOI: 10.1073/pnas.2418443122) (abstract)
Investigation of shear responses and underlying deformation mechanisms of Cu/Ta nanolayered composite, KZ Xu and YQ Zhou and YX Chen and YH Gao and X Lei and ZN Yu and CJ Wang and JG Xie and FL Zhu, APPLIED SURFACE SCIENCE, 688, 162395 (2025). (DOI: 10.1016/j.apsusc.2025.162395) (abstract)
Strong atomic reconstruction in twisted bilayers of highly flexible InSe: Machine-learned interatomic potential and continuum model approaches, SJ Magorrian and A Siddiqui and NDM Hine, PHYSICAL REVIEW MATERIALS, 9, 014004 (2025). (DOI: 10.1103/PhysRevMaterials.9.014004) (abstract)
Shock wave dynamics in nanoporous tungsten and molybdenum via molecular dynamics simulations: Insights into thermodynamic and structural evolution, YQ Hu and ZH Li and XM Xu and YH Zhang and R Xia, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 35, 558-569 (2025). (DOI: 10.1016/j.jmrt.2025.01.074) (abstract)
Heat transfer origin of adhesion behaviors between liquid-aluminum and solid aluminum/silicon interfaces, Y Dong and WB Hui and YS Ding and FM Lian and LJ Yan, NANOTECHNOLOGY, 36, 025401 (2025). (DOI: 10.1088/1361-6528/ad8581) (abstract)
Atomic scale etching of diamond: insights from molecular dynamics simulations, JS Draney and JR Vella and AZ Panagiotopoulos and DB Graves, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 58, 025206 (2025). (DOI: 10.1088/1361-6463/ad78e6) (abstract)
Exploring the Impact of Minor Water Content on Polymer Electrolytes with Molecular Dynamics, AS Asha and M Jamal and S Gravelle and ML Mayes and CW Shen, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 1061-1069 (2025). (DOI: 10.1021/acs.jpcb.4c04984) (abstract)
Liquid-Vapor Phase Equilibrium in Molten Aluminum Chloride (AlCl3) Enabled by Machine Learning Interatomic Potentials, R Chahal and LD Gibson and S Roy and VS Bryantsev, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 952-964 (2025). (DOI: 10.1021/acs.jpcb.4c06450) (abstract)
The pinball contact algorithm for the material point method, H Su and TY Guan and S Wang and C Chen and Y Liu, COMPUTATIONAL PARTICLE MECHANICS, 12, 4795-4811 (2025). (DOI: 10.1007/s40571-024-00893-x) (abstract)
Suitability of Available Interatomic Potentials for Sn to Model Its 2D Allotropes, M Mazdziarz, JOURNAL OF COMPUTATIONAL CHEMISTRY, 46, e70032 (2025). (DOI: 10.1002/jcc.70032) (abstract)
N2 influences on CH4 accumulation and displacement in shale by molecular dynamics, JW Li and Y Lang and BH Li and Y Liu and ZJ Pan and SS Rahman, SCIENTIFIC REPORTS, 15, 1833 (2025). (DOI: 10.1038/s41598-024-82136-w) (abstract)
Phononic origin of resonance in atomic scale fatigue of MoS2, Y Dong and B Shi and Y Tao and XY Tang and JG Wang and FT Yang and YF Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 3171-3184 (2025). (DOI: 10.1039/d4cp04262j) (abstract)
Slip transmission across plate-shaped Ω nano-precipitates in Al-Cu-Mg- Ag alloys, WQ Wu and SL Yang and JF Nie and A Misra and J Wang, SCRIPTA MATERIALIA, 259, 116539 (2025). (DOI: 10.1016/j.scriptamat.2025.116539) (abstract)
Temperature and loading-rate dependent critical stress intensity factor of dislocation nucleation from crack tip: Atomistic insights into cracking at slant twin boundaries in nano-twinned TiAl alloys, R Fu and ZY Rui and JP Du and SH Zhang and FS Meng and S Ogata, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 222, 290-303 (2025). (DOI: 10.1016/j.jmst.2024.10.007) (abstract)
Physical evolution mechanism of polyimide/fluorinated graphene composite insulating materials under extreme conditions, SH Bi and T Zhao and JH Tuo and XL Wang and Y Sun and YT Zhang, PROGRESS IN ORGANIC COATINGS, 200, 109065 (2025). (DOI: 10.1016/j.porgcoat.2025.109065) (abstract)
Diffusion coefficients predicting facet-dependent crystallization in amorphous silicon nitride, TD Janicki and JB Gibson and C Chacon and E Chiu and K Hattar and RG Hennig and P Kotula and H Lim and C Parkin and J Podlevsky and A Rezwan and C Bishop and JMD Lane, PHYSICAL REVIEW B, 111, 024106 (2025). (DOI: 10.1103/PhysRevB.111.024106) (abstract)
Unified approach to generating a training set for machine learning interatomic potentials: The case of BCC tungsten, AA Kistanov and I Kosarev and SA Shcherbinin and A Shapeev and EA Korznikova and S Dmitriev, MATERIALS TODAY COMMUNICATIONS, 42, 111437 (2025). (DOI: 10.1016/j.mtcomm.2024.111437) (abstract)
Machine learning metallic glass critical cooling rates through elemental and molecular simulation based featurization, LE Schultz and PM Voyles and D Morgan, JOURNAL OF MATERIOMICS, 11, 100964 (2025). (DOI: 10.1016/j.jmat.2024.100964) (abstract)
Coarse-grained modeling and multi-properties simulation of amorphous polyethylene, XM Yang and TF Yu and XZ Zhang and YF Ma and JF Xie, COMPUTATIONAL MATERIALS SCIENCE, 249, 113670 (2025). (DOI: 10.1016/j.commatsci.2025.113670) (abstract)
Mechanism and kinetics of sodium diffusion in Na-feldspar from neural network based atomistic simulations, A Gorfer and R Abart and C Dellago, ACTA MATERIALIA, 286, 120657 (2025). (DOI: 10.1016/j.actamat.2024.120657) (abstract)
Ionization calculations using classical molecular dynamics, D Plummer and P Svensson and DO Gericke and P Hollebon and SM Vinko and G Gregori, PHYSICAL REVIEW E, 111 (2025). (abstract)
Collisional model of nanoparticles molten at high temperature, MY Cai and S Chen and Y Cheng and QJ Zheng and AB Yu, POWDER TECHNOLOGY, 452, 120575 (2025). (DOI: 10.1016/j.powtec.2024.120575) (abstract)
Sub-bandgap charge harvesting and energy up-conversion in metal halide perovskites: ab initio quantum dynamics, BP Wang and WB Chu and YF Wu and WA Saidi and OV Prezhdo, NPJ COMPUTATIONAL MATERIALS, 11, 11 (2025). (DOI: 10.1038/s41524-024-01467-4) (abstract)
Insights into the Atomic Mechanism of Lithium-Ion Diffusion in Li6PS5Cl via a Machine Learning Potential, JF Chen and MD Fang and Q Wu and S Tang and JH Zheng and CL Wei and XY Cao and Y Shi and N Xu and Y He, CHEMISTRY OF MATERIALS, 37, 591-599 (2025). (DOI: 10.1021/acs.chemmater.4c01152) (abstract)
Influence of aluminium distribution on the diffusion mechanisms and pairing of Cu(NH3)2+ complexes in Cu-CHA, JD Bjerregaard and M Votsmeier and H Grönbeck, NATURE COMMUNICATIONS, 16, 603 (2025). (DOI: 10.1038/s41467-025-55859-1) (abstract)
From 2D kaolinite to 3D amorphous cement, JAG Carrio and RK Donato and A Carvalho and GKW Koon and KZ Donato and XH Yau and D Kosiachevskyi and K Lim and V Ravi and J Joy and K Goh and JV Emiliano and JE Lombardi and AHC Neto, SCIENTIFIC REPORTS, 15, 1669 (2025). (DOI: 10.1038/s41598-024-81882-1) (abstract)
Temperature effects on the strength of a nanocrystalline refractory high entropy alloy, FR Roco and O Deluigi and M Opazo and N Amigo and J Rojas-Nunez and FJ Valencia and DR Tramontina and EM Bringa, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 128, 107038 (2025). (DOI: 10.1016/j.ijrmhm.2025.107038) (abstract)
Impact of terrain variation on landslide mobility: Insights from DEM simulations, S Zhou and CQ Zhu and Y Huang and J Sun, COMPUTERS AND GEOTECHNICS, 179, 107050 (2025). (DOI: 10.1016/j.compgeo.2024.107050) (abstract)
A bake-hardenable Mg-Zn-Sn-Ca alloy addressing strength-corrosion trade-off via solute segregation to dislocations, MX Li and YB Jiao and YJ Li and WJ Guo and ZM Hua and YP Gao and HL Jia and P Chen and HY Wang, SCRIPTA MATERIALIA, 259, 116542 (2025). (DOI: 10.1016/j.scriptamat.2025.116542) (abstract)
An atomistic study of γ → γ0 → α'' martensitic transformation in uranium-6wt % niobium, YF Huang and SL Yao and HJ Chen and P Li and K Wang and J Chen and HQ Deng and WY Hu, JOURNAL OF NUCLEAR MATERIALS, 606, 155617 (2025). (DOI: 10.1016/j.jnucmat.2025.155617) (abstract)
Nanoscale insights in core-shell structure formation and property regulation of isotropic pyrolytic carbon materials, CX Xiao and F Zhao and X Yang and YX Zhao and Q Song and QL Shen, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 222, 263-272 (2025). (DOI: 10.1016/j.jmst.2024.09.045) (abstract)
Improvement of work-hardening capability and strength of FeNiCoCr-based high-entropy alloys by modulation of stacking fault energy and precipitation phase, L Zhang and ZY Feng and ZX Xiong and XL Zhang and BZ Wu and CY Zhao, INTERNATIONAL JOURNAL OF PLASTICITY, 185, 104242 (2025). (DOI: 10.1016/j.ijplas.2025.104242) (abstract)
Computational study of water adsorption and dissociative mechanisms impacting g-C3N4's optical and electronic properties, A Aligayev and U Jabbarli and FJ Domínguez-Gutiérrez and U Samadova and JL Li and S Papanikolaou and Q Huang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 102, 284-294 (2025). (DOI: 10.1016/j.ijhydene.2024.12.515) (abstract)
Molecular insights into bituminous coals pyrolysis: a combined study using spectroscopic techniques, thermogravimetric-mass spectrometry and ReaxFF molecular dynamics simulations, Z Sun and KJ Li and YS Bu and Z Liang and CH Jiang and JL Zhang, ENERGY, 315, 134442 (2025). (DOI: 10.1016/j.energy.2025.134442) (abstract)
Interfacial thermo-mechanical behavior of methane hydrate-bearing sediments: A steered molecular dynamics study, YM Liu and DY Zhuang and YY Zheng and PC Wei and Z Dai, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 709, 136127 (2025). (DOI: 10.1016/j.colsurfa.2025.136127) (abstract)
Molecular dynamics study on boiling characteristics of liquid sodium under different wall temperature: Incipient boiling superheat, heat transfer performance and mechanism, DD Su and XB Li and HN Zhang and FC Li, APPLIED THERMAL ENGINEERING, 264, 125475 (2025). (DOI: 10.1016/j.applthermaleng.2025.125475) (abstract)
Control of Permanent Porosity in Type 3 Porous Liquids via Solvent Clustering, DR Brown and MJ Hurlock and TM Nenoff and JM Rimsza, ACS APPLIED MATERIALS & INTERFACES, 17, 5496-5505 (2025). (DOI: 10.1021/acsami.4c18837) (abstract)
Mechanistic Understanding of the pH-Dependent Oxygen Reduction Reaction on the Fe-N-C Surface: Linking Surface Charge to Adsorbed Oxygen- Containing Species, W Liu and SS Ye and L Shi, ACS APPLIED MATERIALS & INTERFACES, 17, 4895-4903 (2025). (DOI: 10.1021/acsami.4c18032) (abstract)
Designing cellulose based biochars for CO2 separation using molecular simulations, B Barzegar and F Feyzi, SCIENTIFIC REPORTS, 15, 1643 (2025). (DOI: 10.1038/s41598-025-86254-x) (abstract)
Thermally induced evolution in non-hydrogenated and hydrogenated amorphous carbon films: A molecular dynamics research, SS Guo and ZX Zhao and J Lv and SH Xiao and YS Luo, COMPUTATIONAL MATERIALS SCIENCE, 249, 113661 (2025). (DOI: 10.1016/j.commatsci.2025.113661) (abstract)
A molecular dynamics study on the transport property prediction of brine in nanoconfined silica slits, P Qian and MY Gao and BH Wang and Y Shen and K Chen and J Zhang and DH Zhang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 709, 136105 (2025). (DOI: 10.1016/j.colsurfa.2025.136105) (abstract)
A mechanically robust chitosan-based macroporous foam for sustainable Se (IV) elimination from wastewater, WL Zhang and TM Fang and WS Lei and YX Feng and X Tang and ZZ Ding and XM Liu and PF Qi and Y Wang, CARBOHYDRATE POLYMERS, 352, 123238 (2025). (DOI: 10.1016/j.carbpol.2025.123238) (abstract)
Enhancing robustness in machine-learning-accelerated molecular dynamics: A multi-model nonparametric probabilistic approach, A Quek and NC Ouyang and HM Lin and O Delaire and J Guilleminot, MECHANICS OF MATERIALS, 202, 105237 (2025). (DOI: 10.1016/j.mechmat.2024.105237) (abstract)
In-situ study of dislocation coordinated plastic deformation mechanism in as-cast Ni33Co40Mn27 medium entropy alloy, Q Gao and B Sang and WB Wang and Q Wang and JQ Ren and XF Lu and JS Qiao, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 924, 147818 (2025). (DOI: 10.1016/j.msea.2025.147818) (abstract)
The role of hydrogen in lignin pyrolysis: A density functional theory and reactive force field molecular dynamic study on a model compound, LJ Yin and HY Wang and T Li and H Xian and WH Xu and MY Feng and GQ Luo and KG Wang, FUEL, 386, 134258 (2025). (DOI: 10.1016/j.fuel.2024.134258) (abstract)
ReaxFF parameter optimization and reactive molecular dynamics simulation of cadmium metal, Y Zhang and LC Zhou and FC Hou and HL Su and J Ye and BC Chen and J Sun and L Song, CHEMICAL PHYSICS LETTERS, 862, 141864 (2025). (DOI: 10.1016/j.cplett.2025.141864) (abstract)
Self-assembly of chromatic patchy particles with tetrahedrally arranged patches, D Tarasewicz and E Raczyllo and W Rzysko and L Baran, SOFT MATTER, 21, 1203-1211 (2025). (DOI: 10.1039/d4sm01210k) (abstract)
Chromatin conformation, gene transcription, and nucleosome remodeling as an emergent system, LM Almassalha and M Carignano and EP Liwag and WS Li and RY Gong and N Acosta and CL Dunton and PC Gonzalez and LM Carter and R Kakkaramadam and M Kröger and KL MacQuarrie and J Frederick and IC Ye and P Su and T Kuo and KI Medina and JA Pritchard and A Skol and R Nap and M Kanemaki and V Dravid and I Szleifer and V Backman, SCIENCE ADVANCES, 11, eadq6652 (2025). (DOI: 10.1126/sciadv.adq6652) (abstract)
Emergence of melt and glass states of halide perovskite semiconductors, A Singh and DB Mitzi, NATURE REVIEWS MATERIALS, 10, 211-227 (2025). (DOI: 10.1038/s41578-024-00759-x) (abstract)
Study on the Ultrasonic Bonding Process Using Molecular Dynamics Simulation, Y Sasajima and S Hatakeyama and C Iwamoto, JOURNAL OF ELECTRONIC MATERIALS, 54, 2423-2433 (2025). (DOI: 10.1007/s11664-024-11712-7) (abstract)
Insights into Interlayer Dislocation Augmented Zinc-Ion Storage Kinetics in MoS2 Nanosheets for Rocking-Chair Zinc-Ion Batteries with Ultralong Cycle-Life, M Hariram and PK Pal and AS Chandran and MR Nair and M Kumar and MK Ganesha and AK Singh and B Dasgupta and S Goel and T Roy and PW Menezes and D Sarkar, SMALL, 21, 2410408 (2025). (DOI: 10.1002/smll.202410408) (abstract)
Environmentally tolerant multifunctional eutectogel for highly sensitive wearable sensors, ZE Wei and LH Jia and JY Yu and HR Xu and X Guo and T Xiang and SB Zhou, MATERIALS HORIZONS, 12, 2604-2618 (2025). (DOI: 10.1039/d4mh01665c) (abstract)
Direct View of Gate-Tunable Miniband Dispersion in Graphene Superlattices Near the Magic Twist Angle, Z Jiang and D Lee and AJH Jones and Y Park and K Hsieh and P Majchrzak and C Sahoo and TS Nielsen and K Watanabe and T Taniguchi and P Hofmann and JA Miwa and YP Chen and J Jung and S Ulstrup, ACS NANO, 19, 2379-2387 (2025). (DOI: 10.1021/acsnano.4c12905) (abstract)
Effect of polymers and surfactants on wood fire suppression: Experimental and simulation analysis of wettability, flowability and thermal stability, J Wang and JQ Meng and Y Lyu and C Lyu and LJ Wang and BS Nie, POLYMER DEGRADATION AND STABILITY, 233, 111180 (2025). (DOI: 10.1016/j.polymdegradstab.2025.111180) (abstract)
Comprehensive assessment of empirical potentials for molecular dynamics simulations of chromia, PCM Fossati, SOLID STATE IONICS, 420, 16781 (2025). (DOI: 10.1016/j.ssi.2024.116781) (abstract)
Towards understanding the mechanisms of material removal and deformation in GaAs during nanomilling, JQ Wang and YD Yan and HL Cui and SQ Liu and C Li and YQ Geng, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 337, 118712 (2025). (DOI: 10.1016/j.jmatprotec.2025.118712) (abstract)
Investigating the structure-property correlations of pyrolyzed phenolic resin as a function of degree of carbonization, I Gallegos and V Varshney and J Kemppainen and GM Odegard, NANOSCALE ADVANCES, 7, 1582-1595 (2025). (DOI: 10.1039/d4na00824c) (abstract)
Mechanism of graphitization from fragmental carbon to graphite film, A Chen and MY Tan and N Qu and Y Liu and TY Han and JC Zhu and XH Zhang, MATERIALS TODAY COMMUNICATIONS, 42, 111529 (2025). (DOI: 10.1016/j.mtcomm.2025.111529) (abstract)
Interfacial dislocation networks in nickel-based superalloys: The hidden link between moire patterns and sample sizes, B Dong and HF Zhan and YN Chen and H Zhang and YH Nie and YT Gu and CF Lü, INTERNATIONAL JOURNAL OF PLASTICITY, 185, 104239 (2025). (DOI: 10.1016/j.ijplas.2024.104239) (abstract)
Identifying the lithium bond and lithium ionic bond in electrolytes, N Yao and X Chen and SY Sun and YC Gao and LG Yu and YB Gao and WL Li and Q Zhang, CHEM, 11, 102254 (2025). (DOI: 10.1016/j.chempr.2024.07.016) (abstract)
Cholesterol-ester prevents lipoprotein core from solidifying: Molecular dynamics simulation, OS Knyazeva and AA Oreshkin and SI Kisil and EA Samarina and KN Mikheeva and AA Tsukanov and I Gosteva and EA Grachev, BIOSYSTEMS, 248, 105390 (2025). (DOI: 10.1016/j.biosystems.2024.105390) (abstract)
Uncertainty qualification of surface diffusion barriers on lithium metal surface through multiscale simulations, YF Zhou and YH Huang and YJ Wu and J Li and ZJ Hong, JOURNAL OF POWER SOURCES, 630, 236181 (2025). (DOI: 10.1016/j.jpowsour.2025.236181) (abstract)
Microscopic structural origin of slow dynamics in glass-forming liquids, S Ishino and YC Hu and H Tanaka, NATURE MATERIALS, 24 (2025). (DOI: 10.1038/s41563-024-02068-8) (abstract)
A vision-language foundation model for precision oncology, JX Xiang and XY Wang and XM Zhang and YH Xi and F Eweje and YJ Chen and YC Li and C Bergstrom and M Gopaulchan and T Kim and KH Yu and S Willens and FM Olguin and JJ Nirschl and J Neal and M Diehn and S Yang and RJ Li, NATURE, 638 (2025). (DOI: 10.1038/s41586-024-08378-w) (abstract)
Mesoscopic Modeling of Bio-Compatible PLGA Polymers with Coarse-Grained Molecular Dynamics Simulations, FM Bellussi and M Ricci and M Fasano and OM Roscioni, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 2598-2606 (2025). (DOI: 10.1021/acs.jpcb.4c07518) (abstract)
Leveraging Cross-Diversity Machine Learning to Unveil Metal-Organic Frameworks with Open Copper Sites for Biogas Upgrading, XY Wu and R Zheng and JW Jiang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 900-911 (2025). (DOI: 10.1021/acs.jctc.4c01478) (abstract)
Performance Tuning of Polarizable Gaussian Multipole Model in Molecular Dynamics Simulations, Z Huang and YX Wu and Y Duan and R Luo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 847-858 (2025). (DOI: 10.1021/acs.jctc.4c01368) (abstract)
Elucidating the Oxidation Process and Enhanced Stability of Black Phosphorus through NTCDA Passivation: A Molecular Dynamics Study, Y Kaddar and Z Mansouri and A Benyoussef and A El Fatimy and O Mounkachi, ADVANCED THEORY AND SIMULATIONS, 8 (2025). (DOI: 10.1002/adts.202401205) (abstract)
Large stroke radially oriented MXene composite fiber tensile artificial muscles, JS Fu and YC Li and TZ Zhou and SL Fang and MM Zhang and YL Wang and K Li and WW Lian and L Wei and RH Baughman and QF Cheng, SCIENCE ADVANCES, 11, eadt1560 (2025). (DOI: 10.1126/sciadv.adt1560) (abstract)
Crystallization in load-controlled shearing flows of monosized spheres, E Kurban and D Vescovi and D Berzi, SOFT MATTER, 21, 2049-2058 (2025). (DOI: 10.1039/d4sm01359j) (abstract)
Molecular dynamics simulation of quartz deformation under slow earthquake background, JX Sun and QQ Guo and QL Hou, SCIENCE CHINA- EARTH SCIENCES, 68, 598-610 (2025). (DOI: 10.1007/s11430-024-1469-0) (abstract)
Molecular insights into the mechanism of polymer chain strategy enhancing boron separation efficiency in polyamide membranes, H Zhang and YQ Jiang and YX Yang and JS Wu and JX He and QY Wang and XB Tian and YJ Liu and QY Wang and L Li and XD Zhou and JL He, SEPARATION AND PURIFICATION TECHNOLOGY, 361, 131406 (2025). (DOI: 10.1016/j.seppur.2025.131406) (abstract)
Transformation-induced plasticity in CeO2-ZrO2 ceramics: Atomic-scale insights using a deep neural network potential, JY Zhang and G Huynh and T Albaret and FZ Dai and D Rodney, ACTA MATERIALIA, 285, 120661 (2025). (DOI: 10.1016/j.actamat.2024.120661) (abstract)
Advanced computational strategies for lithium chemical and electrochemical adsorption: A comprehensive state-of-the-art review, YA Pan and WQ Zhan and WC Zhang, DESALINATION, 600, 118524 (2025). (DOI: 10.1016/j.desal.2024.118524) (abstract)
Structure design of photosensitive ionic liquid for CO2 capture, RN Zhang and YD Guo and BB Cao and YM Lu and HF Dong and F Huo and WL Ding, CHEMICAL ENGINEERING SCIENCE, 305, 121192 (2025). (DOI: 10.1016/j.ces.2025.121192) (abstract)
Exploring pyrolysis mechanism of waste PET in different degrees of polymerization to regulate the pyrolysis products, M Li and YF Jia and DZ Chen and G Yuan and KZ Qian and LJ Yin and KG Wang and L Hong and YY Hu, POLYMER DEGRADATION AND STABILITY, 233, 111175 (2025). (DOI: 10.1016/j.polymdegradstab.2025.111175) (abstract)
The nucleation and migration mechanisms of asymmetric 1123 twin boundary in hexagonal close-packed titanium, H Guo and T Zhao and J Zhang and H Ju and Z Meng and Y Ma and Q Wang and H Wang and D Xu and R Yang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 924, 147761 (2025). (DOI: 10.1016/j.msea.2024.147761) (abstract)
Atmospheric Water Sorption Kinetics in Powder and Monolithic Metal- Organic Frameworks, JW Li and G Wang and HZ Fan and ZG Li and CY Tso and YG Zhou, ADVANCED MATERIALS INTERFACES, 12 (2025). (DOI: 10.1002/admi.202400628) (abstract)
Reversible Nanocomposite by Programming Amorphous Polymer Conformation Under Nanoconfinement, TFY Chen and YW Qian and A Laine and J Kwon and LF Liu and S Pal and S Gupta and E Vargo and GM Su and RO Ritchie and S Keten and R Wang and M Salmeron and T Xu, ADVANCED MATERIALS, 37 (2025). (DOI: 10.1002/adma.202415352) (abstract)
Quantum annealing-assisted lattice optimization, ZH Xu and WJ Shang and S Kim and E Lee and TF Luo, NPJ COMPUTATIONAL MATERIALS, 11, 4 (2025). (DOI: 10.1038/s41524-024-01505-1) (abstract)
An innovative and rapid method for permanent hydrophilic modification of polydimethylsiloxane (PDMS) chip surfaces, SQ Sheng and ML Wang and LH Mu, JOURNAL OF APPLIED PHYSICS, 137, 015301 (2025). (DOI: 10.1063/5.0222071) (abstract)
Non-ionizing cross section of electron scattering on atoms in matter accounting for dynamical screening effect, N Medvedev and DI Zainutdinov and AE Volkov, JOURNAL OF APPLIED PHYSICS, 137, 015903 (2025). (DOI: 10.1063/5.0242080) (abstract)
Frictional heating in cyclotrimethylene trinitramine during nanoscratching: Plasticity and localized melting, JQ Hu and HY Yao and HJ Song, JOURNAL OF APPLIED PHYSICS, 137, 015102 (2025). (DOI: 10.1063/5.0236791) (abstract)
Machine Learning-Based Molecular Dynamics Studies on Predicting Thermophysical Properties of Ethanol-Octane Blends, A Shateri and ZY Yang and JF Xie, ENERGY & FUELS, 39, 1070-1090 (2025). (DOI: 10.1021/acs.energyfuels.4c05653) (abstract)
Moisture- driven carbonation kinetics for ultrafast CO2 mineralization, YN Gao and Y Tao and G Li and PL Shen and RJM Pellenq and CS Poon, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 122, e2418239121 (2025). (DOI: 10.1073/pnas.2418239121) (abstract)
Size-dependent strengthening in nanowires: The roles of adatom diffusion and surface curvature on surface dislocation nucleation, LJ He and GM Cheng and Y Zhu and HS Park, EXTREME MECHANICS LETTERS, 75, 102282 (2025). (DOI: 10.1016/j.eml.2024.102282) (abstract)
AMEP: The active matter evaluation package for Python, L Hecht and KR Dormann and KL Spanheimer and M Ebrahimi and M Cordts and S Mandal and AK Mukhopadhyay and B Liebchen, COMPUTER PHYSICS COMMUNICATIONS, 309, 109483 (2025). (DOI: 10.1016/j.cpc.2024.109483) (abstract)
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Material removal prediction and abrasive swarm performance in electrorheological polishing of zirconium-based amorphous alloy with multi-layer electrodes, C Fan and X Qi and SH Xie and BB Meng and FS Liang and Z Wang and J Zhao and T Chen and WL Zhu and XF Yang, TRIBOLOGY INTERNATIONAL, 204, 110508 (2025). (DOI: 10.1016/j.triboint.2025.110508) (abstract)
Enhanced mechanical properties of Al0.43CoCrFeNi2.1 high entropy alloy fabricated through complex shear flow casting: Experiment and MD simulation, SM Jiang and YY Zhao and WJ Fan and WY Xie and YL Wang and XH Chen and ZD Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 35, 67-81 (2025). (DOI: 10.1016/j.jmrt.2024.12.228) (abstract)
Grain boundary segregation of solutes and associated plastic deformation mechanisms in nanocrystalline Al-Cu and Al-Mg alloys: A molecular dynamics study, ZJ Liao and L Zhang and X Hou and XX Huang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 35, 25-36 (2025). (DOI: 10.1016/j.jmrt.2025.01.018) (abstract)
Enhancing the strength and ductility of pure metal via multi-scale and multitype composite heterostructuring, ZD Li and C Lu and C Kong and M Fu and HL Yu, INTERNATIONAL JOURNAL OF PLASTICITY, 185, 104241 (2025). (DOI: 10.1016/j.ijplas.2025.104241) (abstract)
Empirical interatomic potential development and classical molecular dynamics simulation of monolayer group-III monochalcogenides: insights into thermal transport properties, Y Karaaslan, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 58, 015306 (2025). (DOI: 10.1088/1361-6463/ad7c58) (abstract)
Deep neural network-based molecular dynamics simulations for AlxGa1-xN alloys and their thermal properties, XJ Liu and D Wang and BL Wang and QJ Wang and JS Sun and YC Xiong, JOURNAL OF PHYSICS-CONDENSED MATTER, 37, 015901 (2025). (DOI: 10.1088/1361-648X/ad7fb0) (abstract)
Thermal, mechanical, and electrical properties of Si-stacked nanosheet transistors using machine learning interatomic potentials, M Saleh and H Abdelhamid and AM Bayoumi, NANOTECHNOLOGY, 36, 015202 (2025). (DOI: 10.1088/1361-6528/ad8357) (abstract)
Liquid-like dynamics in a solid-state lithium electrolyte, JX Ding and MK Gupta and C Rosenbach and HM Lin and NC Osti and DL Abernathy and WG Zeier and O Delaire, NATURE PHYSICS, 21 (2025). (DOI: 10.1038/s41567-024-02707-6) (abstract)
Understanding the Termination Effect of Ti3C2T X MXene Membrane on Water Structure and Interaction with Alginate Foulants: A Molecular Dynamics Study, Y Xiang and L Lu and Y Luo and RG Xu and GY Zeng and YS Leng, LANGMUIR, 41, 975-985 (2025). (DOI: 10.1021/acs.langmuir.4c04258) (abstract)
Directional Droplet Wetting on Cellulose Surfaces with Physical Modification, YL Wang and X Yan and JZ Liu and YX Wang, LANGMUIR, 41, 739-744 (2025). (DOI: 10.1021/acs.langmuir.4c04031) (abstract)
Key for Hexagonal Diamond Formation: Theoretical and Experimental Study, SC Zhu and GW Chen and XH Yuan and Y Cheng and MH Wan and BY Xu and MS Wang and H Tang and YL Hou, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 2158-2167 (2025). (DOI: 10.1021/jacs.4c16312) (abstract)
Solar-Driven Nanofluidic Ion Regulation for Fractional Salt Crystallization and Reutilization, W Zhang and QH Ji and HJ Xin and G Zhang and XY Duan and SY Deng and CZ Hu and HJ Liu and JH Qu, ACS NANO, 19, 6320-6331 (2025). (DOI: 10.1021/acsnano.4c16142) (abstract)
Kinetic processes of interfacial transport of reactive species across plasma-water interfaces: the effect of temperature, FJ Green and MI Hasan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 2218-2231 (2025). (DOI: 10.1039/d4cp04272g) (abstract)
The shape of cleaved tethered membranes, AD Chen and MC Gandikota and A Cacciuto, SOFT MATTER, 21, 1134-1140 (2025). (DOI: 10.1039/d4sm01225a) (abstract)
Atomistic and finite element modeling of mechanical properties and energy dissipation mechanisms in 3D aerosolization-based Voronoi graphene foams, WX Peng and H Le Ferrand and P Onck, THIN-WALLED STRUCTURES, 209, 112897 (2025). (DOI: 10.1016/j.tws.2024.112897) (abstract)
Molecular insights into butane isomer separation by MFI zeolite membrane: Intersection channel effect on the orientation of fluid molecules, WQ Wang and MF Niu and RG Ma and Y Qin and X Feng and RF Zhou and XH Lu and YD Zhu, SEPARATION AND PURIFICATION TECHNOLOGY, 361, 131377 (2025). (DOI: 10.1016/j.seppur.2024.131377) (abstract)
Strength-ductility synergy in two-dimensional gradient nanotwinned metals, XY Ding and ZL Yang and Y Yang, MATERIALS TODAY COMMUNICATIONS, 42, 111456 (2025). (DOI: 10.1016/j.mtcomm.2024.111456) (abstract)
Numerical investigation of shock-induced ejecta breakup and size distributions, B Wu and XX Wang and JZ Qian and Q Bao and HN Sui and P Wang, INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 198, 105217 (2025). (DOI: 10.1016/j.ijimpeng.2024.105217) (abstract)
Molecular dynamics simulation study on the dynamic viscosity and thermal conductivity of high-energy hydrocarbon fuel Al/JP-10, MR Wen and HH Jin and S Wang and JR Fan, FUEL, 386, 134236 (2025). (DOI: 10.1016/j.fuel.2024.134236) (abstract)
Accurate prediction of structural and mechanical properties on amorphous materials enabled through machine-learning potentials: A case study of silicon nitride, GK Nayak and P Srinivasan and J Todt and R Daniel and P Nicolini and D Holec, COMPUTATIONAL MATERIALS SCIENCE, 249, 113629 (2025). (DOI: 10.1016/j.commatsci.2024.113629) (abstract)
Thermal properties of tricalcium aluminate: Molecular dynamics simulation and experimental approach, PK Sarkar and G Goracci and JS Dolado, CEMENT AND CONCRETE RESEARCH, 189, 107780 (2025). (DOI: 10.1016/j.cemconres.2024.107780) (abstract)
Re enhancement effects: Development of a ReaxFFNiAlRe reactive force field for Ni-based superalloys, W Du and X Fan and B Xiao and JX Sun and QQ Wang and YC Tang and LM Zhang and WA Goddard and Y Liu, ACTA MATERIALIA, 285, 120712 (2025). (DOI: 10.1016/j.actamat.2025.120712) (abstract)
Traveling Strings of Active Dipolar Colloids, XC Chao and K Skipper and CP Royall and S Henkes and TB Liverpool, PHYSICAL REVIEW LETTERS, 134, 018302 (2025). (DOI: 10.1103/PhysRevLett.134.018302) (abstract)
Encoding Fast and Fault-Tolerant Memories in Bulk and Nanoscale Amorphous Solids, M Adhikari and R Sharma and S Karmakar, PHYSICAL REVIEW LETTERS, 134, 018202 (2025). (DOI: 10.1103/PhysRevLett.134.018202) (abstract)
Phonon collapse, second-order phase transition, and glassy thermal transport in halide perovskites Cs3Bi2I6Cl3 and Cs3Bi2Br9, QY Xie and F Xiao and ZY Tang and KW Zhang and BT Wang, PHYSICAL REVIEW B, 111, 024302 (2025). (DOI: 10.1103/PhysRevB.111.024302) (abstract)
Antibody Drug Conjugates (ADCs): Shaping the Future of Precision Oncology, I Sevilla-Carrillo and E Garcia-Tercero and C Alonso-Moreno and C Moya-López, ANTI-CANCER AGENTS IN MEDICINAL CHEMISTRY, 25, 993-1016 (2025). (DOI: 10.2174/0118715206348204241128063329) (abstract)
Synthesis and characterization of diglycidyl bisphenol A aryl ether sulfone epoxy resin as a corrosion inhibitor for mild steel in 1 M HCl solution: DFT, MC, and MD studies, M Azogagh and C Hejjaj and R Hsissou and A El Magri and R Lachhab and KP Katin and E Berdimurodov and M Rbaa and M Galai and SE Hegazi and M Rafik, POLYMER BULLETIN, 82, 2571-2592 (2025). (DOI: 10.1007/s00289-024-05634-x) (abstract)
Molecular dynamics simulations on the tension and compression deformation of TiZrHf HCP medium entropy alloy, ZM Li and CL Xu and XB Tian and WT Jiang and QY Wang and HD Fan, JOURNAL OF MATERIALS SCIENCE, 60, 2061-2078 (2025). (DOI: 10.1007/s10853-024-10543-5) (abstract)
Improving LAMMPS performance for molecular dynamic simulation on large- scale HPC systems, D Qi and F Wang and H Huang and JL Chen, COMPUTER JOURNAL, 68, 706-716 (2025). (DOI: 10.1093/comjnl/bxae143) (abstract)
Influence of energetic heavy ion sputtering on lifetime of alloy target, WR Ni and HL Huang and XY Lu and XD Wang, ACTA PHYSICA SINICA, 74, 010201 (2025). (DOI: 10.7498/aps.74.20240711) (abstract)
Corrosion mechanism and resistance of g-C3N5@PDA nanosheets modified epoxy-coated carbon steel, FJ Tang and YD Yao and ST Yang, PROGRESS IN ORGANIC COATINGS, 200, 109048 (2025). (DOI: 10.1016/j.porgcoat.2024.109048) (abstract)
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Design Principles for Gradient Porous Carbon on Aqueous Zinc-Ion Hybrid Capacitors: A Combined Molecular Dynamic and Machine Learning Study, YF Zhang and J Tian and GY Li and DY Ji and C Sun and Z Fan and LJ Pan, ACS APPLIED MATERIALS & INTERFACES, 17, 3448-3456 (2025). (DOI: 10.1021/acsami.4c19397) (abstract)
Shock wave attenuation in a high-entropy alloy with pre-existing dislocation network, HC Xie and GX Shen and ZC Ma and W Zhang and HW Zhao and LQ Ren, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 34, 2899-2908 (2025). (DOI: 10.1016/j.jmrt.2025.01.005) (abstract)
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Unravelling pH-dependent formation and deposition mechanisms of Si-Al complex scale in reverse osmosis systems, HL Wang and R Wang and RB Dai and ZW Wang, JOURNAL OF MEMBRANE SCIENCE, 718, 123692 (2025). (DOI: 10.1016/j.memsci.2025.123692) (abstract)
Nanoindentation behavior and cyclic degradation mechanism of BCC phase AlCoCrFeNi high-entropy alloy, QX Tan and B Wang and R Luo and JH Shen and B Gu, APPLIED SURFACE SCIENCE, 687, 162235 (2025). (DOI: 10.1016/j.apsusc.2024.162235) (abstract)
Dissecting the Molecular Structure of the Air/Ice Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum, R Rashmi and F Paesani, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 1903-1910 (2025). (DOI: 10.1021/jacs.4c14610) (abstract)
Nose-Hoover Integrators at-a-Glance: Barostat Integration Has a Demonstrable Effect on Uniaxial Tension Results of Solid Materials, TJ Barrett and ML Minus, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 517-529 (2025). (DOI: 10.1021/acs.jctc.4c01190) (abstract)
Achieving Superior Thermoelectric Performance in Methoxy-Functionalized MXenes: The Role of Organic Functionalization, NX Qiu and G Fang and YL Guo and YM Zhang and JC Ye and JH Yu and SY Du and P Gao, ACS APPLIED MATERIALS & INTERFACES, 17, 3324-3336 (2025). (DOI: 10.1021/acsami.4c17488) (abstract)
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Competing Hexagonal and Square Lattices on a Spherical Surface, H Xie and WY Liu and ZY Lu and JZY Chen and Y Li, NANO LETTERS, 25, 1193-1198 (2025). (DOI: 10.1021/acs.nanolett.4c05865) (abstract)
Stability and Mobility of Disconnections in Solute Atmospheres: Insights from Interfacial Defect Diagrams, CZ Hu and DL Medlin and R Dingreville, PHYSICAL REVIEW LETTERS, 134, 016202 (2025). (DOI: 10.1103/PhysRevLett.134.016202) (abstract)
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Reactive molecular dynamics simulations on the thermal decomposition of core-shell structured CL-20@Al nanoparticle under external electric field, ZJ Sun and WH Zhu, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1244, 115059 (2025). (DOI: 10.1016/j.comptc.2024.115059) (abstract)
Molecular dynamics simulations of ion adsorption on biphasic calcium phosphate surfaces: Effects of ionic environment and surface morphology, Q Zhang and X Wang and DG Xu, APPLIED SURFACE SCIENCE, 687, 162262 (2025). (DOI: 10.1016/j.apsusc.2024.162262) (abstract)
Molecular insights into CO2 enhanced oil recovery and CO2 storage in quartz nanopores, B Li and HG Sui and DS Wang and YD Wang and FY Zhang and J Yao, GEOENERGY SCIENCE AND ENGINEERING, 246, 213640 (2025). (DOI: 10.1016/j.geoen.2024.213640) (abstract)
A molecular dynamics study of methane/water diffusion and water- blocking effects in coalbed methane, L Lin and H Lu and LG Huang and PY Luo, FUEL, 386, 134234 (2025). (DOI: 10.1016/j.fuel.2024.134234) (abstract)
Study on damage defects of Cr coating on Zr alloy surface irradiated by high-dose Au2+: HRTEM observation and molecular dynamics simulation, A Yan and BF Luan and HL Zhou and CQ Liu and LJ Chen and XL Yang and XY Zhu and F Zhang and CR Xu and C Sun and HB Ruan and WJ Huang, JOURNAL OF ALLOYS AND COMPOUNDS, 1011, 178366 (2025). (DOI: 10.1016/j.jallcom.2024.178366) (abstract)
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Reactive molecular dynamics simulations investigating ROS-mediated HIV damage from outer gp120 protein to internal capsid protein, CJ Pan and QY Chen and DF Liu and MM Ding and LL Zhang, RSC ADVANCES, 15, 331-336 (2025). (DOI: 10.1039/d4ra07023b) (abstract)
Optimizing Graphene Dispersion via Polymer Grafting, Y Wang and WJ Xia and A Giuntoli, MACROMOLECULES, 58, 2224-2236 (2025). (DOI: 10.1021/acs.macromol.4c02249) (abstract)
Experimental and Computational Synthesis of TiO2 Sol-Gel Coatings, E Albert and P Basa and B Fodor and Z Keresztes and J Madarász and P Marton and D Olasz and AS Rácz and G Sáfrán and T Szabó and B Tegze and T Höltzl and Z Hórvölgyi, LANGMUIR, 41, 704-718 (2025). (DOI: 10.1021/acs.langmuir.4c03959) (abstract)
Graphene Origami Amplifies Mechanical Properties of Polyethylene Nanocomposites, Y Wang and RC Yang and R Gover and J Yang and YY Zhang, ACS APPLIED MATERIALS & INTERFACES, 17, 3829-3839 (2025). (DOI: 10.1021/acsami.4c14065) (abstract)
Counterintuitive DNA destabilization by monovalent salt at high concentrations due to overcharging, C Zhang and FJ Tian and HW Zuo and QY Qiu and JH Zhang and W Wei and ZJ Tan and Y Zhang and WQ Wu and L Dai and XH Zhang, NATURE COMMUNICATIONS, 16, 113 (2025). (DOI: 10.1038/s41467-024-55404-6) (abstract)
Multi-modal conditional diffusion model using signed distance functions for metal-organic frameworks generation, J Park and Y Lee and J Kim, NATURE COMMUNICATIONS, 16, 34 (2025). (DOI: 10.1038/s41467-024-55390-9) (abstract)
Surface remodeling and inversion of cell-matrix interactions underlie community recognition and dispersal in Vibrio cholerae biofilms, A Moreau and DT Nguyen and AJ Hinbest and A Zamora and R Weerasekera and K Matej and XN Zhou and S Sanchez and IR Brenes and JSB Tai and CD Nadell and WL Ng and V Gordon and NL Komarova and R Olson and Y Li and J Yan, NATURE COMMUNICATIONS, 16, 327 (2025). (DOI: 10.1038/s41467-024-55602-2) (abstract)
Role of polymer graft stiffness in electrostatic-driven self-assembly of nanoparticles in solutions, RP Pothukuchi and M Radhakrishna, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 2434-2443 (2025). (DOI: 10.1039/d4cp03669g) (abstract)
Superfast nanodroplet propulsion in 2D nanochannels tuned by strain gradients, C Li and J Yang and YJ Wang and GT Zhang and KD Bi, NANOSCALE, 17, 4524-4530 (2025). (DOI: 10.1039/d4nr03744h) (abstract)
Length-dependent residence time of contacts in simple polymeric models, E Marchi and G Tiana, PHYSICAL REVIEW E, 111, 015401 (2025). (DOI: 10.1103/PhysRevE.111.015401) (abstract)
Insight into the effect of force error on the thermal conductivity from machine-learned potentials, WJ Zhou and NJ Liang and XG Wu and SY Xiong and ZY Fan and B Song, MATERIALS TODAY PHYSICS, 50, 101638 (2025). (DOI: 10.1016/j.mtphys.2024.101638) (abstract)
API phonons: Python interfaces for phonon transport modeling, X Qian and GD Quan and TH Liu and RG Yang, MATERIALS TODAY PHYSICS, 50, 101630 (2025). (DOI: 10.1016/j.mtphys.2024.101630) (abstract)
Carbocation charge as an interpretable descriptor for the catalytic activity of hydrolytic nanozymes, Z Chen and ZQ Zhang and YX Yu and Y Guo and J Liu and ZL Zhu, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 683, 858-868 (2025). (DOI: 10.1016/j.jcis.2024.12.191) (abstract)
Molecular dynamics study of the evaporation of R1233zd(E) and its isomers on Cu surface, HC Gong and C Pan and YD Dai, INTERNATIONAL JOURNAL OF REFRIGERATION, 170, 500-509 (2025). (DOI: 10.1016/j.ijrefrig.2024.12.019) (abstract)
Tailoring Cu-Zr gradient nanoglass structures: Influence of nanoparticle size and cooling rates on glass-glass interfaces, PS Joshi and XZ Ren and PS Branicio, INTERMETALLICS, 178, 108633 (2025). (DOI: 10.1016/j.intermet.2024.108633) (abstract)
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MASKE: A Kinetic Simulator of Coupled Chemical and Mechanical Processes Driving Microstructural Evolution, E Masoero, JOURNAL OF ENGINEERING MECHANICS, 151, 04024102 (2025). (DOI: 10.1061/JENMDT.EMENG-7896) (abstract)
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A novel mechanism and model of hydrogen isotope exchange in vacancy considering nuclear quantum effects, QH Liu and F Sun and JP Zhu and HS Zhou and HX Zong and ZC Yang and HB Zhou and Y Oya and YC Wu, NUCLEAR FUSION, 65, 016047 (2025). (DOI: 10.1088/1741-4326/ad97cd) (abstract)
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Filled colloidal gel rheology: Strengthening, stiffening, and tunability, YJ Jiang and Y Cui and YK Li and ZW Liu and C Ness and R Seto, JOURNAL OF RHEOLOGY, 69, 35-44 (2025). (DOI: 10.1122/8.0000878) (abstract)
Deep potential molecular dynamics simulations of low-temperature plasma-surface interactions, A Kounis-Melas and JR Vella and AZ Panagiotopoulos and DB Graves, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 43, 012603 (2025). (DOI: 10.1116/6.0004027) (abstract)
Unveiling the Impact of Bi3+ Heterovalent Doping on the Negative Capacitance and Ionic Conductivity of Perovskite Single Crystals: Implication in Neuromorphic Computing, FN Mansoorie and P Bhatt and A Tewari and R Kumar and M Bag, ACS APPLIED MATERIALS & INTERFACES, 17, 4218-4230 (2025). (DOI: 10.1021/acsami.4c18821) (abstract)
Atomistic Study on the Mechanical Properties of HOP-Graphene Under Variable Strain, Temperature, and Defect Conditions, Q Peng and JL Li and XT Cai and G Chen and ZY Huang and LH Zheng and HY Li and XJ Chen and ZW Hu, NANOMATERIALS, 15, 31 (2025). (DOI: 10.3390/nano15010031) (abstract)
Exploring Surface-Driven Mechanisms for Low-Temperature Sintering of Nanoscale Copper, JY Li and ZX Song and ZC Liu and XL Xie and PH Guan and YY Zhu, APPLIED SCIENCES-BASEL, 15, 476 (2025). (DOI: 10.3390/app15010476) (abstract)
Quantitative description of surface tension for nanodroplets containing ammonium sulfate and its application to the particle hygroscopicity prediction, C Zhang and HY Lin and ZC Zhang and Y Yang and JX Pan and YS Wang and A Wiedensohler, PHYSICS OF FLUIDS, 37, 013322 (2025). (DOI: 10.1063/5.0245540) (abstract)
Transport of lithium droplets between two nonparallel iron plates: A molecular dynamics study, S Liu and J Liu and JY Lee, PHYSICS OF FLUIDS, 37, 012105 (2025). (DOI: 10.1063/5.0250298) (abstract)
Modeling Flow-Arrest Transitions in Granular Media, AH Clark and I Srivastava and D Drusinsky, COMPUTER, 58, 126-133 (2025). (DOI: 10.1109/MC.2024.3486959) (abstract)
Benchmarking residue-resolution protein coarse-grained models for simulations of biomolecular condensates, A Feito and I Sanchez-Burgos and I Tejero and E Sanz and A Rey and R Collepardo-Guevara and AR Tejedor and JR Espinosa, PLOS COMPUTATIONAL BIOLOGY, 21, e1012737 (2025). (DOI: 10.1371/journal.pcbi.1012737) (abstract)
Molecular dynamics analysis of microstructural deformation mechanisms in single crystal copper undergoing equal channel angular pressing, P Yang and HM Zhang and TX Luan and Y Jin, AIP ADVANCES, 15, 015110 (2025). (DOI: 10.1063/5.0218101) (abstract)
Water transport mechanisms during pressure-driven transport through polyamide nanogaps, R Vickers and TM Weigand and O Coronell and CT Miller, PHYSICS OF FLUIDS, 37, 012020 (2025). (DOI: 10.1063/5.0248257) (abstract)
Molecular dynamics simulation study on the pressure and temperature evolution of ultrasonic cavitation bubbles, YB Suo and XJ Zhu and CM Zhao and T Gong and ZX Li and GD Gao and CL Bi, PHYSICS OF FLUIDS, 37, 016111 (2025). (DOI: 10.1063/5.0245385) (abstract)
Oscillations of a water droplet on a horizontally vibrating substrate, KL Ng and LH Carnevale and M Klamka and P Deuar and T Bobinski and PE Theodorakis, PHYSICS OF FLUIDS, 37, 014121 (2025). (DOI: 10.1063/5.0250009) (abstract)
Deposition and splashing characteristics of ionic liquid nanodroplet impacting surfaces in electrospray, YX Chen and WZ Wang and YF Cheng and GC Zhang, PHYSICS OF FLUIDS, 37, 012016 (2025). (DOI: 10.1063/5.0246704) (abstract)
Molecular mechanisms of hydrogen leakage and blockage in kaolinite nano-cracks for underground hydrogen storage, Z Li and TH Li and LR Meng and XG Wang and H Sun and MS Zhang and JL Kou, PHYSICS OF FLUIDS, 37, 012023 (2025). (DOI: 10.1063/5.0251059) (abstract)
EFFECT OF MgO AND CaO ON THE STRUCTURE AND FIBRE SPINNABILITY OF ALUMINO SILICATE GLASS MELTS WITH A MOLECULAR DYNAMICS SIMULATION AND RHEOLOGICAL STUDY, S Li and SQ Liu and JF Kang and YL Yue, CERAMICS- SILIKATY, 69, 30-41 (2025). (DOI: 10.13168/cs.2024.0063) (abstract)
Exploring the Thermodynamics and Dynamics of CO2 Using Rigid Models, LA Pinheiro and W Silva-Oliveira and EE de Moraes and JR Bordin, PROCESSES, 13, 148 (2025). (DOI: 10.3390/pr13010148) (abstract)
Effects of Additional Flexible and Rigid Structure on BDT-BDD Terpolymer and the Performance of Organic Solar Cells, X Jing and XB Li and Y Zhao and QL Wang and X Kang and XJ Liu and A Saparbaev and F Li and ML Sun, POLYMERS, 17, 248 (2025). (DOI: 10.3390/polym17020248) (abstract)
Parametric Studies of Polyacrylamide Adsorption on Calcite Using Molecular Dynamics Simulation, KY Hue and JH Lew and OK Matar and PF Luckham and EA Müller, MOLECULES, 30, 285 (2025). (DOI: 10.3390/molecules30020285) (abstract)
Effects of Machining Parameters on Abrasive Flow Machining of Single Crystal γ-TiAl Alloy Based on Molecular Dynamics, JY Li and C Song and X Du and HC Xie and JH Zhao and Y Chen, MICROMACHINES, 16, 84 (2025). (DOI: 10.3390/mi16010084) (abstract)
Atomistic Insight into the Effects of Collision Angle on the Characteristics of Cu-Ta Joining by Explosive Welding, VT Nguyen and NQ Hien and PM Duc and TD Nam and VH Hoang and VTT Nguyen, METALS, 15, 94 (2025). (DOI: 10.3390/met15010094) (abstract)
Development of a Neuroevolution Machine Learning Potential of Al-Cu-Li Alloys, F Chen and H Wang and YN Jiang and LH Zhan and YL Yang, METALS, 15, 48 (2025). (DOI: 10.3390/met15010048) (abstract)
Morphology of Graphene Aerogel as the Key Factor: Mechanical Properties Under Tension and Compression, E Rozhnova and J Baimova, GELS, 11, 3 (2025). (DOI: 10.3390/gels11010003) (abstract)
Simulation of Surface Segregation in Nanoparticles of Pt-Pd Alloys, JB Correia and AI de Sá, CRYSTALS, 15, 53 (2025). (DOI: 10.3390/cryst15010053) (abstract)
Thermodynamics of Liquid Uranium from Atomistic and Ab Initio Modeling, A Landa and P Söderlind and J Roehling and JT Mckeown, APPLIED SCIENCES-BASEL, 15, 896 (2025). (DOI: 10.3390/app15020896) (abstract)
Development of a Sustainable Flexible Humidity Sensor Based on Tenebrio molitor Larvae Biomass-Derived Chitosan, EE Nettey-Oppong and R Muhammad and E Ackah and H Yang and A Ali and HW Jeong and SW Kim and YS Seok and SH Choi, SENSORS, 25, 575 (2025). (DOI: 10.3390/s25020575) (abstract)
Influence of Monomer Size on CO2 Adsorption and Mechanical Properties in Microporous Cyanate Ester Resins, YK Bai and G Kikugawa and N Kishimoto, POLYMERS, 17, 148 (2025). (DOI: 10.3390/polym17020148) (abstract)
Adsorption and diffusion of shale gas in kerogen matrix: Insights from molecular simulations, YC Zhang and K He and XM Wang and X Zhang and XD Liu and XC Lu, FUEL, 386, 134246 (2025). (DOI: 10.1016/j.fuel.2024.134246) (abstract)
Deep-neural-network molecular dynamics investigation of phonon thermal transport in polyether ether ketone, HR Cui and WJ Hua and L Cao and YF Jin and Y Wang, COMPUTATIONAL MATERIALS SCIENCE, 249, 113641 (2025). (DOI: 10.1016/j.commatsci.2024.113641) (abstract)
Understanding the influence of hydrogen on BCC iron grain boundaries using the kinetic activation relaxation technique (k-ART), A Khosravi and J Song and N Mousseau, JOURNAL OF PHYSICS-MATERIALS, 8, 015012 (2025). (DOI: 10.1088/2515-7639/ada994) (abstract)
Polydopamine as a hydrogen radical scavenger to prevent embrittlement of steel, YD Lei and N Dontschuk and S Kim and E Goudeli and L Liu and CA Scholes and SE Kentish, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 101, 419-426 (2025). (DOI: 10.1016/j.ijhydene.2024.12.341) (abstract)
Disentangling electronic and phononic thermal transport across two- dimensional interfaces, LX Zhai and ZP Xu, CHINESE PHYSICS B, 34, 027202 (2025). (DOI: 10.1088/1674-1056/ad9ffd) (abstract)
Outgassing reductions via quasi-isentropic ramp compression: A molecular dynamics study in a copper anode, YM Pokhrel and S Portillo and RP Joshi, PHYSICS OF PLASMAS, 32, 013512 (2025). (DOI: 10.1063/5.0230244) (abstract)
Visual knowledge in the big model era: retrospect and prospect, WG Wang and Y Yang and YH Pan, FRONTIERS OF INFORMATION TECHNOLOGY & ELECTRONIC ENGINEERING, 26, 1-19 (2025). (DOI: 10.1631/FITEE.2400250) (abstract)
NEW REACTIVE FORCE FIELD FOR THE MOLECULAR DYNAMICS SIMULATION OF BORATE SYSTEMS, LA Avakyan and AV Skidanenko and YA Vakulenko and EA Tretyakov and GY Shakhgyldyan and VN Sigaev and LA Bugaev, JOURNAL OF STRUCTURAL CHEMISTRY, 66, 165-175 (2025). (DOI: 10.1134/S0022476625010159) (abstract)
ANALYSIS OF THE PERMITTIVITY OF THE POLYETHYLENE COATING OF STEEL PIPES: ATOMISTIC SIMULATION, PA Mukhametova and DD Ozhgibesova and JA Baimova, JOURNAL OF STRUCTURAL CHEMISTRY, 66, 78-86 (2025). (DOI: 10.1134/S002247662501007X) (abstract)
Investigating temperature effects on the shear behavior of clays: molecular dynamics simulations, HM Alaoui and CF Zhao and WB Niu and ZX Yang, CANADIAN GEOTECHNICAL JOURNAL, 62, 0471 (2025). (DOI: 10.1139/cgj-2024-0471) (abstract)
Size and Shape Effect on Melting Temperature of Metallic Nanocrystals, LQ Zhang and ST Xu, MATERIALS SCIENCE-MEDZIAGOTYRA, 31, 57-62 (2025). (DOI: 10.5755/j02.ms.38032) (abstract)
Crystallization kinetics in Ge-rich GexTe alloys from large scale simulations with a machine-learned interatomic potential, D Baratella and OA Kheir and M Bernasconi, ACTA MATERIALIA, 284, 120608 (2025). (DOI: 10.1016/j.actamat.2024.120608) (abstract)
Influence of Temperature, Strain Rate, and Vacancies on the Mechanical Properties of Aluminum-Doped Bilayer Silicene, AM Barboza and LCR Aliaga and DF de Faria and IN Bastos, IEEE TRANSACTIONS ON NANOTECHNOLOGY, 24, 134-139 (2025). (DOI: 10.1109/TNANO.2025.3546749) (abstract)
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Electric Fields at Solid-Liquid Interfaces: Insights from Molecular Dynamics Simulation, JA Nauman and D Suvlu and AP Willard, ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 76, 181-202 (2025). (DOI: 10.1146/annurev- physchem-082820-112101 physchem-082820-112101) (abstract)
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Applications of Advanced Optimized Neuro Fuzzy Models for Enhancing Daily Suspended Sediment Load Prediction, RM Adnan and M Wang and A Masood and O Kisi and S Shahid and M Zounemat-Kermani, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 143, 1249-1272 (2025). (DOI: 10.32604/cmes.2025.062339) (abstract)
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Compositional Influence on Martensitic Transformations in Ni-Ti Alloys by Molecular Dynamics, LCR Aliaga and PHP de Souza and IN Bastos and AM Barboza, MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS, 28, e20250002 (2025). (DOI: 10.1590/1980-5373-MR-2025-0002) (abstract)
Scaling properties of diblock copolymers: dynamic simulations study, K Haydukivska, CONDENSED MATTER PHYSICS, 28, 13301 (2025). (DOI: 10.5488/CMP.28.13301) (abstract)
The Matter/Life Nexus in Biological Cells, VS Sivasankar and RN Zia, ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, 16, 409-432 (2025). (DOI: 10.1146/annurev- chembioeng-100722-104442 chembioeng-100722-104442) (abstract)
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MOLECULAR DYNAMICS STUDY ON THE EVAPORATION OF ETHANE, PROPANE, AND THEIR MIXED FLUIDS AT THE COPPER SUBSTRATE, JT Wu and F Liang and XL Ao and N Gan and W Xie, THERMAL SCIENCE, 29, 2535-2546 (2025). (DOI: 10.2298/TSCI240819266W) (abstract)
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Foundation Models and Biometrics: A Survey and Outlook, HO Shahreza and S Marcel, IEEE TRANSACTIONS ON INFORMATION FORENSICS AND SECURITY, 20, 9113-9138 (2025). (DOI: 10.1109/TIFS.2025.3602233) (abstract)
Accelerated Atomistic Modeling of Phase Change Memory Using Deep Neural Network and Specialized Hardware, ZY Zhao and JH Li and PH Mo and X Zhang and J Liu, IEEE JOURNAL OF THE ELECTRON DEVICES SOCIETY, 13, 1026-1030 (2025). (DOI: 10.1109/JEDS.2025.3604839) (abstract)
Neural network potentials for exploring condensed phase chemical reactivity, A Gomez and M de la Puente and R David and D Laage, COMPTES RENDUS CHIMIE, 27 (2025). (DOI: 10.5802/crchim.315) (abstract)
On the validity of some equilibrium models for thermodiffusion, M Araujo-Rocha and A Diaz-Marquez and G Stirnemann, COMPTES RENDUS CHIMIE, 27 (2025). (DOI: 10.5802/crchim.283) (abstract)
Second Nearest-Neighbor Modified Embedded Atom Method Interatomic Potential for Cu-Ni-Sn Ternary System, JL Dong and XM Dong and ZX Feng and CJ Li and JH Yi and J Tan, CMC-COMPUTERS MATERIALS & CONTINUA, 83 (2025). (DOI: 10.32604/cmc.2025.059727) (abstract)
First-principles Estimation of Effect of Solute Atoms on Hydrogen Penetration from (100) Surface in Alpha Iron: A Rudimentary Study of Inhibitor Elements, S Taketomi and S Umehara and K Wakamatsu and N Eguchi and F Yuse and J Kinugasa and M Kawamori, ISIJ INTERNATIONAL, 65 (2025). (DOI: 10.2355/isijinternational.ISIJINT-2025-091) (abstract)
EVDO: An Enhanced Framework for Deepfake Detection in Videos Through Optical Flow and Temporal-Spatial Analysis, MM Melouk and MH Shao and A Basit and C Abouzahir and RL Zhou and M Shafique, IEEE ACCESS, 13, 169367-169380 (2025). (DOI: 10.1109/ACCESS.2025.3614455) (abstract)
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Deterioration mechanism of adhesion properties of FRP-soil interface induced by moisture, PC Wei and ZY Yin and YJ Wang and FP Gao, CANADIAN GEOTECHNICAL JOURNAL, 62, 0317 (2025). (DOI: 10.1139/cgj-2025-0317) (abstract)
Mechanical stability conditions for 3D and 2D crystals under arbitrary load, M Mazdziarz, ARCHIVES OF MECHANICS, 77 (2025). (DOI: 10.24423/aom.4679) (abstract)
Evaluating compression and nanoindentation in FCC nickel: a methodology for interatomic potential selection, K Cichocki and FJ Dominguez- Gutierrez and E Wyszkowska and L Kurpaska and K Muszka, ARCHIVES OF MECHANICS, 77 (2025). (DOI: 10.24423/aom.4611) (abstract)
Molecular Dynamics Simulation of Mechanical Characteristics of Nanoscale Iron Particles during Laser Powder Bed Fusion Additive Manufacturing, LF Lai and DM Lu and CL Chu and JM Lu, SENSORS AND MATERIALS, 37, 4519-4530 (2025). (DOI: 10.18494/SAM5676) (abstract)
HDP-Net: Hierarchical Dynamic Prototype Learning for Text-Based Remote Sensing Image Generation, GQ Zhou and WY Wang and ET Gao and X Zhou and JJ Chen and JS Xu and YF Wang and XT Wang and S Liu and X Zhou, IEEE JOURNAL OF SELECTED TOPICS IN APPLIED EARTH OBSERVATIONS AND REMOTE SENSING, 18, 29295-29314 (2025). (DOI: 10.1109/JSTARS.2025.3626406) (abstract)
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Effects of HCN and NH2 on the formation of nitrogen-containing PAHs during ammonia-hydrocarbon blended combustion: a ReaxFF molecular dynamics study, YZ Gao and SW Wang and YZ Duan and HY Zhao and H Jiang and YP Li, PROGRESS IN REACTION KINETICS AND MECHANISM, 50, e024 (2025). (DOI: 10.48130/prkm-0025-0022) (abstract)
AI-Generated Image Quality Assessment Based on Task-Specific Prompt and Multi-Granularity Similarity, JL Xia and LH He and C Deng and LD Li and XB Gao, IEEE TRANSACTIONS ON IMAGE PROCESSING, 34, 8216-8228 (2025). (DOI: 10.1109/TIP.2025.3639984) (abstract)
TG-TSGNet: A Text-Guided Arbitrary-Resolution Terrain Scene Generation Network, YF Zhu and Y Wang and XH Dong, IEEE TRANSACTIONS ON IMAGE PROCESSING, 34, 8614-8626 (2025). (DOI: 10.1109/TIP.2025.3644231) (abstract)
BVSR-EvD: Blurry Video Space-Time Super-Resolution With Events via Diffusion Models, WM Weng and YY Zhang and WH Xu and ZY Xiao and ZW Xiong, IEEE TRANSACTIONS ON IMAGE PROCESSING, 34, 8390-8405 (2025). (DOI: 10.1109/TIP.2025.3642622) (abstract)
Competitive Substitution of CaO for MnO in CaO-Al2O3-SiO2-MnO Oxides: Atomic-scale Insights into Structural Depolymerization and Inclusion Properties via Molecular Dynamics Simulations, ZT Li and W Yang and LF Zhang, ISIJ INTERNATIONAL, 65 (2025). (DOI: 10.2355/isijinternational.ISIJINT-2025-140) (abstract)
Research on aqueous illite-hydrogen interaction in hydrogen-rich environment by molecular dynamic simulation, W Wang and WZ Chen and JP Yang and XY Liu and YH Li, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 110, 664-676 (2024). (DOI: 10.1016/j.ijhydene.2025.02.261) (abstract)
Molecular insights into hydrogen intercalation with carbon dioxide and methane in hydrated clay: Implications for hydrogen geo-storage seal integrity, T Muther and AK Dahaghi, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 110, 386-400 (2024). (DOI: 10.1016/j.ijhydene.2025.02.217) (abstract)
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Deformation behavior of Fe-10Ni-20Cr alloy at different irradiation doses, KP Zolnikov and DS Kryzhevich and AV Korchuganov and OA Berezikov, RUSSIAN PHYSICS JOURNAL, 67, 2191-2197 (2024). (DOI: 10.1007/s11182-025-03364-9) (abstract)
Structural damage of nanocrystalline Fe-10Ni-20Cr alloy at increasing radiation dose, KP Zolnikov and DS Kryzhevich and AV Korchuganov and OA Berezikov, RUSSIAN PHYSICS JOURNAL, 67, 2185-2190 (2024). (DOI: 10.1007/s11182-025-03363-w) (abstract)
Interaction of supersonic crowdions with point defects in BCC tungsten: molecular dynamics simulation, YR Sharapova and AM Kazakov and RI Babicheva and AA Isosimov and EA Korznikova, RUSSIAN PHYSICS JOURNAL, 67, 1976-1983 (2024). (DOI: 10.1007/s11182-024-03335-6) (abstract)
Shock compression behavior and dynamic strength properties of preheated tantalum: Role of crystal anisotropy, A Singla and K Basavaraj and A Ray, PHYSICAL REVIEW B, 110, 184111 (2024). (DOI: 10.1103/PhysRevB.110.184111) (abstract)
From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows, S Menon and Y Lysogorskiy and ALM Knoll and N Leimeroth and M Poul and M Qamar and J Janssen and M Mrovec and J Rohrer and K Albe and J Behler and R Drautz and J Neugebauer, NPJ COMPUTATIONAL MATERIALS, 10, 261 (2024). (DOI: 10.1038/s41524-024-01441-0) (abstract)
Leveraging infrared spectroscopy for automated structure elucidation, M Alberts and T Laino and AC Vaucher, COMMUNICATIONS CHEMISTRY, 7, 268 (2024). (DOI: 10.1038/s42004-024-01341-w) (abstract)
Effect of applied magnetic fields on the morphology of nematic nanobridges in slit pores, P Romero-Llorente and JM Romero-Enrique, MOLECULAR PHYSICS, 122 (2024). (DOI: 10.1080/00268976.2024.2428818) (abstract)
Atomic mechanisms for the fracture of AlMo0.5NbTa0.5TiZr refractory high entropy superalloy, FH Cao and HY Li and Y Chen and HY Wang and Z Peng and LH Dai, INTERNATIONAL JOURNAL OF PLASTICITY, 183, 104176 (2024). (DOI: 10.1016/j.ijplas.2024.104176) (abstract)
Atomic scale smoothing of nanoscale quartz mold using amorphous carbon films, A Farghali and K Iwasa and J Kim and J Choi, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 57, 455202 (2024). (DOI: 10.1088/1361-6463/ad67ec) (abstract)
Structural properties and mechanical responses of geopolymer pore models under chloride exposure: Molecular dynamics simulation, TF Wang and B Jiang and T Guo and YM Tu and C Wang and G Sas, JOURNAL OF BUILDING ENGINEERING, 97, 110651 (2024). (DOI: 10.1016/j.jobe.2024.110651) (abstract)
Hydroxyl-Induced Modification of Oxygen Activation and Desorption Free Energy on Defective Tetragonal Zirconia Catalysts, S Fazeli and P Brault and A Caillard and E Millon, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 20066-20080 (2024). (DOI: 10.1021/acs.jpcc.4c04866) (abstract)
Molecular dynamics simulation for temperature assisted machining of a polycrystalline γ-TiAl alloy, ZH Ren and RC Feng and BC Zhou and H Cao and HY Li and WL Yang and CL Lei, JOURNAL OF MANUFACTURING PROCESSES, 132, 615-628 (2024). (DOI: 10.1016/j.jmapro.2024.11.016) (abstract)
A unified-field theory of genome organization and gene regulation, G Negro and M Semeraro and PR Cook and D Marenduzzo, ISCIENCE, 27, 111218 (2024). (DOI: 10.1016/j.isci.2024.111218) (abstract)
Numerical simulation of particle consolidation under compression and shear based on the Discrete Element method, YZ Qian and SP Usher and PJ Scales and AD Stickland and A Alexiadis, ADVANCED POWDER TECHNOLOGY, 35, 104722 (2024). (DOI: 10.1016/j.apt.2024.104722) (abstract)
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Collective molecular-scale carbonation path in aqueous solutions with sufficient structural sampling: From CO2 to CaCO3, XP Zhu and R Dupuis and RJM Pellenq and K Ioannidou, JOURNAL OF CHEMICAL PHYSICS, 161, 184502 (2024). (DOI: 10.1063/5.0228805) (abstract)
Effects of Diffusing Squalene on the Plastic Deformation of Ultrahigh- Molecular-Weight Polyethylene-Insights from Molecular Dynamics Simulations, QH Cheng and T Zheng and G Yang and HC Zhang, LANGMUIR, 40, 24945-24955 (2024). (DOI: 10.1021/acs.langmuir.4c02988) (abstract)
Kinetic Consequences of Quasi-Harmonic Entropies Calculated with Machine Learning Interatomic Potentials for Microkinetic Modeling, G Gupta and BC Bukowski, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 20104-20117 (2024). (DOI: 10.1021/acs.jpcc.4c05841) (abstract)
Dynamics of Polymer Chains in Disperse Melts: Insights from Coarse- Grained Molecular Dynamics Simulations, T Tejuosho and S Kollipara and S Patankar and J Sampath, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 11846-11854 (2024). (DOI: 10.1021/acs.jpcb.4c05610) (abstract)
Model for the Shape of the Relaxation Spectrum in Glass Formers, GA Medvedev and JC Yungbluth and BM Savoie and JM Caruthers, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 11825-11838 (2024). (DOI: 10.1021/acs.jpcb.4c05401) (abstract)
Phase Coexistence in Hamiltonian Hybrid Particle-Field Theory Using a Multi-Gaussian Approach, S Sen and HM Cezar and M Ledum and XM Li and M Cascella, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 11739-11747 (2024). (DOI: 10.1021/acs.jpcb.4c05525) (abstract)
Understanding the Mid-Infrared Spectra of Protic Ionic Liquids by Density Functional Theory, YZ Chen and C Rodenbücher and A Morice and F Tipp and PM Kowalski and C Korte, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 11723-11729 (2024). (DOI: 10.1021/acs.jpcb.4c05084) (abstract)
Computational Study on the Octahedral Surfaces of Magnetite Nanoparticles and Their Solvent Interaction, AS Katheras and K Karalis and M Krack and AC Scheinost and SV Churakov, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 58, 21068-21076 (2024). (DOI: 10.1021/acs.est.4c06531) (abstract)
Framework Nucleic Acid-Based Selective Cell Catcher for Endogenous Stem Cell Recruitment, XY Chen and Z Xu and Y Gao and Y Chen and WM Yin and ZQ Liu and WT Cui and Y Li and JF Sun and YT Yang and WJ Ma and T Zhang and TR Tian and YF Lin, ADVANCED MATERIALS, 36 (2024). (DOI: 10.1002/adma.202406118) (abstract)
Microstructure evolution from homogeneous as-cast state to annealed heterogeneous structure and mechanical properties of Al-Zn-Mg-Cu alloys with trace TiB2 particles, D Li and YF Han and Q Dong and J Yang and W Zhao and SS Lu and J Zhang and BD Sun, MATERIALS & DESIGN, 247, 113452 (2024). (DOI: 10.1016/j.matdes.2024.113452) (abstract)
Atomic simulation for the effect of short-range order and twin boundary on mechanical behavior of FeNiCrCoAl high-entropy alloys, YH Deng and HY Song, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 33, 7147-7156 (2024). (DOI: 10.1016/j.jmrt.2024.11.069) (abstract)
Co-use of laser texturing and graphene synthesis, SY Misyura and VS Morozov and VA Andryuschenko and KV Slyusarskiy, FLATCHEM, 48, 100770 (2024). (DOI: 10.1016/j.flatc.2024.100770) (abstract)
Self-assembly and phase behavior of Janus rods: Competition between shape and potential anisotropy, JA Wood and L Dal Compare and L Pearse and A Schuitemaker and YW Liu and T Hudson and A Giacometti and A Widmer-Cooper, JOURNAL OF CHEMICAL PHYSICS, 161, 184906 (2024). (DOI: 10.1063/5.0241090) (abstract)
Machine learning interatomic potential with DFT accuracy for general grain boundaries in α-Fe, K Ito and T Yokoi and K Hyodo and H Mori, NPJ COMPUTATIONAL MATERIALS, 10, 255 (2024). (DOI: 10.1038/s41524-024-01451-y) (abstract)
A Smart Polycage Membrane with Responsive Osmotic Energy Conversion Based on Synchronously Switchable Microporosity and Chargeability, WB Lin and L Cao and X Liu and LO Alimi and JR Wang and BA Moosa and ZP Lai and NM Khashab, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 34528-34535 (2024). (DOI: 10.1021/jacs.4c11709) (abstract)
Molecular-Scale Investigation of the Microphase-Dependent Load Transfer Capability of Polyurethane, H Kim and J Choi, MACROMOLECULES, 57, 10745-10753 (2024). (DOI: 10.1021/acs.macromol.4c01773) (abstract)
Neural Network-Based Interatomic Potential for the Study of Thermal and Mechanical Properties of Siliceous Zeolites, L Brugnoli and M Ducamp and FX Coudert, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 20512-20522 (2024). (DOI: 10.1021/acs.jpcc.4c07365) (abstract)
The Influence of Solvent on Surface Adsorption and Desorption, A Farahvash and M Agrawal and AP Willard and AA Peterson, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 20035-20041 (2024). (DOI: 10.1021/acs.jpcc.4c03516) (abstract)
Transport Properties of Liquid Pentaerythritol Tetranitrate (PETN) from Molecular Dynamics Simulations, R Perriot and MJ Cawkwell and VW Manner, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 11730-11738 (2024). (DOI: 10.1021/acs.jpcb.4c05425) (abstract)
Development of a Machine Learning Potential to Study the Structure and Thermodynamics of Nickel Nanoclusters, S Banik and PS Dutta and S Manna and SK Sankaranarayanan, JOURNAL OF PHYSICAL CHEMISTRY A, 128, 10259-10271 (2024). (DOI: 10.1021/acs.jpca.4c04048) (abstract)
Enhancing the Assembly Properties of Bottom-Up Coarse-Grained Phospholipids, PG Sahrmann and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 10235-10246 (2024). (DOI: 10.1021/acs.jctc.4c00905) (abstract)
Thermomechanically and Conformationally Consistent Coarse-Graining of Donor-Acceptor Polymers via Energy Renormalization Approach, Y Wang and ZF Li and A Giuntoli and WJ Xia, ACS APPLIED POLYMER MATERIALS, 6, 14009-14020 (2024). (DOI: 10.1021/acsapm.4c03380) (abstract)
Highly Responsive Polar Vortices in All-Ferroelectric Heterostructures, P Kavle and AM Ross and KP Harikrishnan and P Meisenheimer and A Dasgupta and JY Yang and CC Lin and H Pan and P Behera and E Parsonnet and XX Huang and JA Zorn and YT Shao and S Das and S Liu and DA Muller and R Ramesh and LQ Chen and LW Martin, ADVANCED MATERIALS, 36 (2024). (DOI: 10.1002/adma.202410146) (abstract)
Topological confinement states in ABA trilayer graphene with antiparallel electric field, JQ An and SY You and ZY Li and ZH Qiao, PHYSICAL REVIEW B, 110, L201404 (2024). (DOI: 10.1103/PhysRevB.110.L201404) (abstract)
Systematic investigation of nanofluids: impact of nanoparticle charge and temperature on thermophysical properties, T Yi, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 85, 1041-1049 (2024). (DOI: 10.1007/s40042-024-01225-1) (abstract)
Methane Gas Transport in Ca-MMT Shale Nanoslits Considering Water Content Effects: Insights from Molecular Dynamics Simulations, L Zhang and WD Yan and JG Fu and SY Cai and HB Liang, LANGMUIR, 40, 25110-25117 (2024). (DOI: 10.1021/acs.langmuir.4c03346) (abstract)
Molecular Dynamics Simulations of Binary Phosphate Glass Using the ReaxFF Potential, Z Fallah and JK Christie, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 11460-11467 (2024). (DOI: 10.1021/acs.jpcb.4c04925) (abstract)
Structure and dynamics of aqueous VOSO4 solutions in conventional flow through cell design: a molecular dynamics simulation study, A Karmakar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 28361-28377 (2024). (DOI: 10.1039/d4cp02934h) (abstract)
Infinitely rugged intra-cage potential energy landscape in metallic glasses caused by many-body interaction, HY Li and HY Xiao and T Egami and Y Fan, MATERIALS TODAY PHYSICS, 49, 101582 (2024). (DOI: 10.1016/j.mtphys.2024.101582) (abstract)
An annealing approach to form a nanotube from graphdiyne ribbon: a theoretical prediction, B Song and K Cai and J Shi and QH Qin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 28992-29002 (2024). (DOI: 10.1039/d4cp03573a) (abstract)
Atomic insights into the ductile-brittle competition of cracks under dissolution, L Liu and QZ Yuan, EXTREME MECHANICS LETTERS, 73, 102256 (2024). (DOI: 10.1016/j.eml.2024.102256) (abstract)
Colloidal hard spheres: Triumphs, challenges, and mysteries, CP Royall and P Charbonneau and M Dijkstra and J Russo and F Smallenburg and T Speck and C Valeriani, REVIEWS OF MODERN PHYSICS, 96, 045003 (2024). (DOI: 10.1103/RevModphys.96.045003) (abstract)
Identifying and controlling the order parameter for ultrafast photoinduced phase transitions in thermosalient materials, S Ghasemlou and XY Li and DR Galimberti and T Nikitin and R Fausto and JL Xu and S Holleman and T Rasing and HM Cuppen, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2408366121 (2024). (DOI: 10.1073/pnas.2408366121) (abstract)
Microscopic Origin of Twist-Dependent Electron Transfer Rate in Bilayer Graphene, LC Escalante and DT Limmer, NANO LETTERS, 24, 14868-14874 (2024). (DOI: 10.1021/acs.nanolett.4c04690) (abstract)
Propagator-Biased Chain Generation: Accurately Reverse Mapping Microphase-Separated Block Copolymers, MG Rodolfo and J Tchoufag and F Goujon and A Dequidt and P Hauret and P Malfreyt, MACROMOLECULES, 57, 10669-10682 (2024). (DOI: 10.1021/acs.macromol.4c01327) (abstract)
Double Enhanced Solution Quality Boosted RIME Algorithm with Crisscross Operations for Breast Cancer Image Segmentation, MJ Sun and Y Chen and AA Heidari and L Liu and HL Chen and QX He, JOURNAL OF BIONIC ENGINEERING, 21, 3151-3178 (2024). (DOI: 10.1007/s42235-024-00590-8) (abstract)
Defect Self-Elimination in Nanocube Superlattices Through the Interplay of Brownian, van der Waals, and Ligand-Based Forces and Torques, J Lee and ZX Lu and ZG Wu and C Ophus and GK Schenter and JJ De Yoreo and J Chun and DS Li, ACS NANO, 18, 32386-32400 (2024). (DOI: 10.1021/acsnano.3c08610) (abstract)
Research on the fabrication of high-quality patterned diamond using femtosecond laser, JJ Zou and QJ Wang and W Shen and S Peng and ZJ Qi and G Wu and Q Cao and S Liu, DIAMOND AND RELATED MATERIALS, 150, 111755 (2024). (DOI: 10.1016/j.diamond.2024.111755) (abstract)
Microscopic Investigation of CO Oxidation Reaction by Copper-Manganese Oxide Catalysts, ZY He and B Zheng, CATALYSIS LETTERS, 155, 4 (2024). (DOI: 10.1007/s10562-024-04846-0) (abstract)
Atomic-scale insights into the microstructure and interface evolution mechanism of copper/tantalum nanofilms during ultra-precision grinding, KZ Xu and YQ Zhou and YH Gao and YX Chen and X Lei and ZN Yu and FL Zhu, SURFACES AND INTERFACES, 55, 105393 (2024). (DOI: 10.1016/j.surfin.2024.105393) (abstract)
A dynamical system approach to relaxation in glass-forming liquids, JF Douglas and QL Yuan and JR Zhang and H Zhang and WS Xu, SOFT MATTER, 20 (2024). (DOI: 10.1039/d4sm00976b) (abstract)
Understanding Separation of Oil-Water Emulsions by High Surface Area Polymer Gels Using Experimental and Simulation Techniques, PS Gotad and AH Mokarizadeh and M Tsige and SC Jana, LANGMUIR, 40, 24622-24633 (2024). (DOI: 10.1021/acs.langmuir.4c03496) (abstract)
Analysis of Local Structure of Mechanical and Thermal Rearrangements in Glasses with the Atomic Cluster Expansion, J Rottler and C Ortner, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 11492-11499 (2024). (DOI: 10.1021/acs.jpcb.4c06079) (abstract)
Enhancing the Self-Healing Efficiency of Ti3AlC2 MAX Phase via Irradiation, JF Cui and L Zhang and XF Hu and YY Yang and J Sun and YB Li and GX Chen and C Tang and PL Ke, NANO LETTERS, 24, 14884-14891 (2024). (DOI: 10.1021/acs.nanolett.4c04840) (abstract)
Dynamic deformation and fracture of brass: Experiments and dislocation- based model, ES Rodionov and VV Pogorelko and VG Lupanov and AG Fazlitdinova and PN Mayer and AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 183, 104165 (2024). (DOI: 10.1016/j.ijplas.2024.104165) (abstract)
Unexpected inhibition roles of methane nanobubbles on hydrate decomposition, MZ Guo and WK Li and Q Yin and WB Wu and XS Wang and YG Yan and J Zhang and J Zhong, CHEMICAL ENGINEERING JOURNAL, 500, 157362 (2024). (DOI: 10.1016/j.cej.2024.157362) (abstract)
Density functional theory calculations of surface thermochemistry in Al/CuO thermite reaction, H Jabraoui and M Djafari-Rouhani and C Rossi and A Esteve, PHYSICAL REVIEW MATERIALS, 8, 115401 (2024). (DOI: 10.1103/PhysRevMaterials.8.115401) (abstract)
Mechanical properties of (Ni, Fe)Cr2O4 polycrystal spinels studied by molecular dynamics simulations, L Van Brutzel and A Chartier, JOURNAL OF CHEMICAL PHYSICS, 161, 174702 (2024). (DOI: 10.1063/5.0226238) (abstract)
Understanding melting behavior of aluminum clusters using machine learned deep neural network potential energy surfaces, A Kumar and BJ Nagare and R Sharma and DG Kanhere, JOURNAL OF CHEMICAL PHYSICS, 161, 174301 (2024). (DOI: 10.1063/5.0228003) (abstract)
Reparameterization of the mW model to accurately predict the experimental phase diagram of methane hydrate, DL Jin and J Zhong, JOURNAL OF CHEMICAL PHYSICS, 161, 174504 (2024). (DOI: 10.1063/5.0228522) (abstract)
Strain engineering for the interfacial thermal resistance of few-layer graphene with porous defects, B Zhang and YX Xue and JW Jiang, JOURNAL OF APPLIED PHYSICS, 136, 175106 (2024). (DOI: 10.1063/5.0232097) (abstract)
Plasticity tuning of thermal conductivity between nanoparticles, G Mora-Barzaga and EN Miranda and EM Bringa, JOURNAL OF APPLIED PHYSICS, 136, 175103 (2024). (DOI: 10.1063/5.0225591) (abstract)
Neural network-assisted model of interfacial fluids with explicit coarse-grained molecular structures, SH Ma and DC Li and XJ Li and GQ Hu, JOURNAL OF CHEMICAL PHYSICS, 161, 174110 (2024). (DOI: 10.1063/5.0230195) (abstract)
High-speed and low-power molecular dynamics processing unit (MDPU) with ab initio accuracy, PH Mo and YJ Zhang and ZY Zhao and HH Sun and JH Li and DW Guan and X Ding and X Zhang and B Chen and MC Shi and D Zhang and DH Lu and YN Wang and JX Huang and F Liu and XY Li and M Chen and J Cheng and B Liang and WN E and JY Dai and LF Zhang and H Wang and J Liu, NPJ COMPUTATIONAL MATERIALS, 10, 253 (2024). (DOI: 10.1038/s41524-024-01422-3) (abstract)
Graphene Oxide-Enhanced Nucleation and Growth of Calcium-Silicate- Hydrate Gel at Nanoscale: A Molecular Dynamics Study, LY Duan and JF Zhang and GW Ma and Z Pan, LANGMUIR, 40, 24330-24337 (2024). (DOI: 10.1021/acs.langmuir.4c02686) (abstract)
A Picture is Worth a Thousand Timesteps: Excess Entropy Scaling for Rapid Estimation of Diffusion Coefficients in Molecular-Dynamics Simulations of Fluids, SA Ghaffarizadeh and GJ Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 10362-10370 (2024). (DOI: 10.1021/acs.jctc.4c00760) (abstract)
Interplay between Hydrogen Bond Network and Entangled Network in Polymers During Stretching Based on Molecular Simulations, JL Wen and YQ Ming and AF Zhang and JL Li and XY Du and L Shuai and YJ Nie, CHINESE JOURNAL OF POLYMER SCIENCE, 42, 2069-2080 (2024). (DOI: 10.1007/s10118-024-3227-0) (abstract)
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Suppression of thermal transport in bent boron arsenide nanoribbons, GB Jiao and S Qiao and J Lyu and Y Tao and L Yang, PHYSICAL REVIEW APPLIED, 22, 054019 (2024). (DOI: 10.1103/PhysRevApplied.22.054019) (abstract)
Astrochemistry: The study of chemical processes in space, A Das, LIFE SCIENCES IN SPACE RESEARCH, 43, 43-53 (2024). (DOI: 10.1016/j.lssr.2024.10.005) (abstract)
Lattice dynamics and free energies of Fe-V alloys with thermal and chemical disorder, C Diaz-Caraveo and KC Bimal and JAM San Martín, JOURNAL OF PHYSICS-CONDENSED MATTER, 36, 445401 (2024). (DOI: 10.1088/1361-648X/ad66a5) (abstract)
Molecular dynamics simulation of salt diffusion in constituting phosphazene-based polymer electrolyte, S Kaur and S Swayamjyoti and V Taneja and SS Padhee and V Nigam and KC Jena, JOURNAL OF PHYSICS- CONDENSED MATTER, 36, 445901 (2024). (DOI: 10.1088/1361-648X/ad6727) (abstract)
Correction to Density Functional Theory Calculations and Machine Learning Interatomic Potentials for Molten Salts to Achieve Experimental Accuracy, H Lee and T Oda, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 19777-19785 (2024). (DOI: 10.1021/acs.jpcc.4c03892) (abstract)
Electron transport kinetics for viologen-containing polypeptides with varying side group linker spacing, AD Easley and CH Li and SG Li and TP Nguyen and KHM Kuo and KL Wooley and DP Tabor and JL Lutkenhaus, JOURNAL OF MATERIALS CHEMISTRY A, 12, 31871-31882 (2024). (DOI: 10.1039/d4ta06766e) (abstract)
Hyperparameter Optimization for Atomic Cluster Expansion Potentials, DFT du Toit and YX Zhou and VL Deringer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 10103-10113 (2024). (DOI: 10.1021/acs.jctc.4c01012) (abstract)
The Mechanism of Aluminum Deposition and Dendrite Growth on a Copper Substrate in Anode-Free Aluminum Batteries, B An and JQ Li and ZS Li and R Li, ACS APPLIED MATERIALS & INTERFACES, 16, 63553-63559 (2024). (DOI: 10.1021/acsami.4c12688) (abstract)
Selective ion transport through hydrated micropores in polymer membranes, AQ Wang and C Breakwell and F Foglia and R Tan and L Lovell and XC Wei and T Wong and NQ Meng and HD Li and A Seel and M Sarter and K Smith and A Alvarez-Fernandez and M Furedi and S Guldin and MM Britton and NB McKeown and KE Jelfs and QL Song, NATURE, 635 (2024). (DOI: 10.1038/s41586-024-08140-2) (abstract)
Expanded Functionality and Portability for the Colvars Library, G Fiorin and F Marinelli and LR Forrest and HC Chen and C Chipot and A Kohlmeyer and H Santuz and J Hénin, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 11108-11123 (2024). (DOI: 10.1021/acs.jpcb.4c05604) (abstract)
Direct observation of autonomous self-healing in silver, JL Wang and QH Xu and MH Sun and JY Xu and P Chen and BH Yu and ZQ Wu and ZT Chen and XD Huang and HC Sun and L Liao and C Cai and XM Li and LF Wang and XZ Tian and Z Xu and S Meng and WL Wang and XD Bai, MATTER, 7 (2024). (DOI: 10.1016/j.matt.2024.07.009) (abstract)
Effect of grain size on tensile deformation behavior of nano- polycrystalline Al and Al-Mg alloys with grain boundary segregation of Mg, JJ Chen and RX Li and B Wang and G Liu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 33, 6328-6339 (2024). (DOI: 10.1016/j.jmrt.2024.11.030) (abstract)
Accelerated Simulations Reveal Physicochemical Factors Governing Stability and Composition of RNA Clusters, D Aierken and JA Joseph, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 10209-10222 (2024). (DOI: 10.1021/acs.jctc.4c00803) (abstract)
Pattern and dynamics of methane/water two-phase flow in deep-shale illite nanoslits, R Wang and X Yang and G Li and WX Zheng and ZH Zou and CZ Sun, INTERNATIONAL JOURNAL OF HEAT AND FLUID FLOW, 110, 109625 (2024). (DOI: 10.1016/j.ijheatfluidflow.2024.109625) (abstract)
Co-assembly of cellulose nanocrystals and gold nanorods: insights from molecular dynamics modelling, JX Hou and W Sampson and AG Dumanli, SOFT MATTER, 20, 9232-9239 (2024). (DOI: 10.1039/d4sm00871e) (abstract)
Both edge substitution effects on thermal conductivity of armchair graphene nanoribbons under tensile strain: From equilibrium molecular dynamics simulations, KH Ryu and NC Ri and JC Kim and SI Ri, CHEMICAL PHYSICS LETTERS, 857, 141716 (2024). (DOI: 10.1016/j.cplett.2024.141716) (abstract)
Mathematical crystal chemistry: A mathematical programming approach to crystal structures of inorganic compounds, R Koshoji and T Ozaki, PHYSICAL REVIEW MATERIALS, 8, 113801 (2024). (DOI: 10.1103/PhysRevMaterials.8.113801) (abstract)
Diffusion behaviors of lithium ions at the cathode/electrolyte interface from a global neural network potential, YF Sun and C Shang and YB Fang and ZP Liu and XG Gong and JH Yang, JOURNAL OF MATERIALS CHEMISTRY A, 12, 33808-33817 (2024). (DOI: 10.1039/d4ta05530f) (abstract)
Coarse-Grain Model of Ultrarigid Polymer Rods Comprising Bifunctionally Linked Peptide Bundlemers, TR Zhang and DB Yang and CJ Kloxin and DJ Pochan and JG Saven, BIOMACROMOLECULES, 25, 7904-7914 (2024). (DOI: 10.1021/acs.biomac.4c01192) (abstract)
Electric Field-Dependent Evolution Dynamics of Conductive Filaments in 2D Material-Based Planar Memristors, C Li and T Xu and R Pan and SX Bao and KB Yin and JX Shen and YT Zhu and SS Hou and LT Sun, ACS NANO, 18, 32196-32204 (2024). (DOI: 10.1021/acsnano.4c11598) (abstract)
The Effect of Salinity on the Dielectric Permittivity of Nanoconfined Geofluids, A Chogani and HE King and A Zivkovic and O Plümper, ACS EARTH AND SPACE CHEMISTRY, 8, 2284-2293 (2024). (DOI: 10.1021/acsearthspacechem.4c00210) (abstract)
FMD: A parallel library for performing classical molecular dynamics simulations, AA Foumani, SOFTWAREX, 28, 101929 (2024). (DOI: 10.1016/j.softx.2024.101929) (abstract)
Understanding solid nitrogen through molecular dynamics simulations with a machine-learning potential, M Kirsz and CG Pruteanu and PIC Cooke and GJ Ackland, PHYSICAL REVIEW B, 110, 184107 (2024). (DOI: 10.1103/PhysRevB.110.184107) (abstract)
Atomic-scale insights into the material removal mechanism of cerium oxide polished fused silica based on ReaxFF-MD, FK Li and Y Bai and HX Hu and LX Li and F Zhang and X Luo and XJ Zhang, JOURNAL OF MANUFACTURING PROCESSES, 132, 339-352 (2024). (DOI: 10.1016/j.jmapro.2024.10.068) (abstract)
SOP-MULTI: A Self-Organized Polymer-Based Coarse-Grained Model for Multidomain and Intrinsically Disordered Proteins with Conformation Ensemble Consistent with Experimental Scattering Data, K Baratam and A Srivastava, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 10179-10198 (2024). (DOI: 10.1021/acs.jctc.4c00579) (abstract)
Study on the nano-cutting mechanism of monocrystalline silicon material with an amorphous layer by molecular dynamics simulations, H Zhang and DH Liu and H Zhang and GL Wang, JOURNAL OF MANUFACTURING PROCESSES, 132, 310-320 (2024). (DOI: 10.1016/j.jmapro.2024.10.078) (abstract)
Drying of Soft Colloidal Films, K Kuk and J Ringling and K Graeff and S Haensch and V Carrasco-Fadanelli and AA Rudov and II Potemkin and R von Klitzing and I Buttinoni and M Karg, ADVANCED SCIENCE, 11 (2024). (DOI: 10.1002/advs.202406977) (abstract)
Molecular Mechanism of Physical and Mechanical Improvement in Graphene/Graphene Oxide-Epoxy Composite Materials, D Budak and S Sarikurt and T Gur and H Ozkanakti and H Alagoz and F Eryol and E Yildirim, CHEMPHYSCHEM, 25 (2024). (DOI: 10.1002/cphc.202400497) (abstract)
Influence of topologically close-packed clusters on the solidification pathway of metallic tantalum liquid under high pressure, YF Mo and LG Jiang and L Lang and DD Wen and HT Zhang and Y Li and ZA Tian and P Peng and RS Liu, ACTA PHYSICA SINICA, 73, 216101 (2024). (DOI: 10.7498/aps.73.20241089) (abstract)
Synthesis of Hexabenzocoronene-Cored Graphdiyne Nanosheets through Dehydrogenative Coupling on Au(111) Surface, LN Wang and Y Han and M Xie and XC Li and Q Chen and YN Tang and Y Liu and HT Ge and HL Li and LSH Cai and K Meerholz and HM Zhang and K Müllen and LF Chi, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 63, e202411722 (2024). (DOI: 10.1002/anie.202411722) (abstract)
Cosolvent electrolyte chemistries for high-voltage potassium-ion battery, MK Shen and ZQ Dai and L Fan and HW Fu and YH Geng and J Guan and FF Sun and AM Rao and J Zhou and BG Lu, NATIONAL SCIENCE REVIEW, 11, nwae359 (2024). (DOI: 10.1093/nsr/nwae359) (abstract)
Fatigue Behavior of Polymer Nanocomposites under Low-Strain Cyclic Loading: Insights from Molecular Dynamics Simulation, TK Yue and HH Zhao and JJ Qu and LQ Zhang and J Liu, LANGMUIR, 40, 23816-23824 (2024). (DOI: 10.1021/acs.langmuir.4c02769) (abstract)
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Guide for Nonequilibrium Molecular Dynamics Simulations of Organic Solvent Transport in Nanopores: The Case of 2D MXene Membranes, A Güvensoy-Morkoyun and T Baysal and SB Tantekin-Ersolmaz and S Velioglu, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 9642-9654 (2024). (DOI: 10.1021/acs.jctc.4c00693) (abstract)
Temperature and Viscosity Tune the Intermediates during the Collapse of a Polymer, S Majumder and H Christiansen and W Janke, MACROMOLECULES, 57, 10586-10599 (2024). (DOI: 10.1021/acs.macromol.4c01042) (abstract)
Understanding the role of chain stiffness in the mechanical response of cross-linked polymer: Flexible vs. semi-flexible chains, XR Zheng and WJ Xia and Y Zhang, EXTREME MECHANICS LETTERS, 73, 102252 (2024). (DOI: 10.1016/j.eml.2024.102252) (abstract)
On the Relationship between Water Adsorption and Surface Chemistry in Soda-lime Silicate Glasses, A Atila, CHEMPHYSCHEM, 25 (2024). (DOI: 10.1002/cphc.202400370) (abstract)
Pressure-regulated rotational guests in nano-confined spaces suppress heat transport in methane hydrates, CY Yuan and HX Zong and HS Dong and L Yang and YF Gao and Z Fan and LX Zhang and JF Zhao and YC Song and JS Tse, NATURE COMMUNICATIONS, 15, 9477 (2024). (DOI: 10.1038/s41467-024-53698-0) (abstract)
Ultraflat Cu(111) foils by surface acoustic wave-assisted annealing, B Tian and JZ Li and QX Wang and A Samad and Y Yuan and MN Hedhili and A Jangir and M Gruenewald and MR Lanza and U Schwingenschloegl and T Fritz and XX Zhang and Z Liu, NATURE COMMUNICATIONS, 15, 9488 (2024). (DOI: 10.1038/s41467-024-53573-y) (abstract)
Non-Amontons frictional behaviors of grain boundaries at layered material interfaces, YM Song and X Gao and R Pawlak and SY Huang and A Hinaut and T Glatzel and O Hod and M Urbakh and E Meyer, NATURE COMMUNICATIONS, 15, 9487 (2024). (DOI: 10.1038/s41467-024-53581-y) (abstract)
Impact of Ionene Architecture on Ion Mobility, EM Schibli and C Lohn and AD Yeung and S Holdcroft and BJ Frisken, MACROMOLECULES, 57, 9923-9932 (2024). (DOI: 10.1021/acs.macromol.4c01217) (abstract)
Microscopic Mechanisms of Reaction-Coupled Acid Diffusion in Chemically Amplified Photoresists, ZL Wang and H Du and HS Xin and J Xue and JH Zhang and HY Li, CHEMISTRY OF MATERIALS, 36, 10841-10849 (2024). (DOI: 10.1021/acs.chemmater.4c02731) (abstract)
Improved Thermal Dissipation in a MoS2 Field-Effect Transistor by Hybrid High-k Dielectric Layers, J Huang and YF Li and XT Yu and ZX Liu and FF Wang and Y Yue and R Zhang and RW Dai and K Yang and H Liu and QY Fan and DH Hong and Q Chen and ZQ Wang and Y Gao and GQ Xin, ACS APPLIED MATERIALS & INTERFACES, 16, 62527-62536 (2024). (DOI: 10.1021/acsami.4c12143) (abstract)
The Significant Differences in Solvation Thermodynamics of C1-C3 Oxygenates in Hydrophilic versus Hydrophobic Pores of a Hydrophilic Ti- FAU Zeolite Model, XT Chen and RB Getman, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 19367-19379 (2024). (DOI: 10.1021/acs.jpcc.4c04596) (abstract)
Large-scale synthesis of defect-free phosphorene on nickel substrates: enabling atomistic thickness devices, DBT Tchoffo and Benabdallah and A Aberda and P Neugebauer and A Belhboub and A El Fatimy, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 57, 435302 (2024). (DOI: 10.1088/1361-6463/ad61f7) (abstract)
Fundamental influence of irreversible stress-strain properties in solids on the validity of the ramp loading method, JX Shen and W Kang, MATTER AND RADIATION AT EXTREMES, 9, 067801 (2024). (DOI: 10.1063/5.0210797) (abstract)
Investigation of Bound Water in Clay Based on Isothermal Adsorption Experiments and Metadynamics Studies from the Perspective of Water Potential, SQ Zhang and HF Pei and M Ploetze and C Zhang and DY Tan, JOURNAL OF GEOTECHNICAL AND GEOENVIRONMENTAL ENGINEERING, 150, 04024113 (2024). (DOI: 10.1061/JGGEFK.GTENG-12143) (abstract)
Influence of polypropylene fibers on the tensile mechanical properties of calcium silicate hydrate: molecular simulation, Y Chen and XY Yin and NP Udoessiet and JL Wang and JW Zhu and SM Luo, JOURNAL OF MOLECULAR MODELING, 30, 360 (2024). (DOI: 10.1007/s00894-024-06164-z) (abstract)
A molecular dynamics investigation of nano-twins and nano-precipitates effects in CoCrFeNi-based high-entropy alloys, WH Gao and L Qiao and D Zhao and JJ Wang and HQ Fang and WY Zhang and SG Ma and TW Zhang and ZH Wang, PHYSICA SCRIPTA, 99, 115407 (2024). (DOI: 10.1088/1402-4896/ad8487) (abstract)
A simulation study of microstructure and dynamics of dual- functionalised imidazolium based ionic liquids (DFILs), H Ghasemi and S Yeganegi, MOLECULAR SIMULATION, 50, 1420-1437 (2024). (DOI: 10.1080/08927022.2024.2412042) (abstract)
Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties, QF Wang and A Ottochian and M Turelli and A Pucci and I Ciofini and C Adamo, JOURNAL OF MOLECULAR MODELING, 30, 387 (2024). (DOI: 10.1007/s00894-024-06174-x) (abstract)
Effect of triangular pits on the mechanical behavior of 2D MoTe2: a molecular dynamics study, MJ Aziz and MA Islam and MR Karim and AA Bhuiyan, JOURNAL OF MOLECULAR MODELING, 30, 391 (2024). (DOI: 10.1007/s00894-024-06180-z) (abstract)
Molecular dynamics investigation of unsupported double-shock induced micro-jet behaviors in copper containing helium bubbles, Q Bao and B Wu and XX Wang and HA Sui and HY Ceng and JL Shao and HQ Sun and AM He and P Wang, PHYSICS OF FLUIDS, 36, 112101 (2024). (DOI: 10.1063/5.0232654) (abstract)
Mechanical properties of TPDH-graphene: atomistic aspect, Q Peng and G Chen and ZY Huang and YQ Zhang and XF Zhang and XJ Chen and ZW Hu, PHYSICA SCRIPTA, 99, 115996 (2024). (DOI: 10.1088/1402-4896/ad87c3) (abstract)
Formation and Dynamics of Imidazole Supramolecular Chains Investigated by Deep Potential Molecular Dynamics Simulation, JW Zhang and JY Lei and P Feng and WD Chen and JJ Zhou and GZ Zhang, LANGMUIR, 40, 23864-23871 (2024). (DOI: 10.1021/acs.langmuir.4c02888) (abstract)
H2 Anisotropic Subdiffusion and Induced Expansion in Portlandite, Gibbsite, and Boehmite, T Honorio and M Trifa and T Herin and S Le Caër, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 19085-19097 (2024). (DOI: 10.1021/acs.jpcc.4c04681) (abstract)
Stretchable, Reversible, and Self-Healable Poly(acrylic acid) and Cement Hydrate Nanocomposite Hydrogel for Pressure and Motion Sensing, X Liu and DN Li and JH Tang and JL Huang and XH Yu and HC Wang and P Feng, ACS APPLIED NANO MATERIALS, 7, 25784-25796 (2024). (DOI: 10.1021/acsanm.4c04936) (abstract)
Atomistic simulation of chemical short-range order on the irradiation resistance of HfNbTaTiZr high entropy alloy, Y Mo and YX Liang and W Guo and YM Tian and Q Wan, INTERNATIONAL JOURNAL OF PLASTICITY, 183, 104155 (2024). (DOI: 10.1016/j.ijplas.2024.104155) (abstract)
Investigating the atomic structures and electronic properties of WS2 thin films with sulfur vacancies via a neural network potential-aided first-principles study, R Otsuka and K Shimizu and H Wakabayashi and S Watanabe, APPLIED PHYSICS EXPRESS, 17, 115501 (2024). (DOI: 10.35848/1882-0786/ad8b0c) (abstract)
Molecular dynamics simulations of microstructure and dislocation evolution of single-crystal Ni-based superalloys under femtosecond laser loading, P Shen and XS Mei and T Sun and XS Zhuo and XM Sun and WJ Wang and JL Cui and ZJ Fan, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 34, 942-954 (2024). (DOI: 10.1016/j.pnsc.2024.06.008) (abstract)
Development of Neural Network Potentials for Studying Chemical Behaviors of La3+/Nd3+ Ions in Molten LiCl-KCl-CsCl in Combination with Raman Spectroscopy, YZ Han and YC Liu and JH Lan and YL Liu and CZ Wang and QY Wu and XD Ding and X Liu and AO Khudorozhkova and MV Laptev and YP Zaikov and WQ Shi, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 11186-11196 (2024). (DOI: 10.1021/acs.jpcb.4c04750) (abstract)
Revealing the Interplay of Local Environments and Ionic Transport in Perovskite Solid Electrolytes, J Kim and K Gordiz and D Vivona and LM Hu and C Gilgenbach and BA Tappan and S Muy and JM Lebeau and Y Shao- Horn, ACS NANO, 18, 31234-31243 (2024). (DOI: 10.1021/acsnano.4c09552) (abstract)
Molecular Dynamic Simulation of Primary Damage with Electronic Stopping in Indium Phosphide, YR Bai and WL Liao and ZC Chen and W Li and WB Liu and H He and CH He, NANOMATERIALS, 14, 1738 (2024). (DOI: 10.3390/nano14211738) (abstract)
Non-Equal Contributions of Different Elements and Atomic Bonds to the Strength and Deformability of a Multicomponent Metallic Glass Zr47Cu46Al7, DH Xu and O Gordon and MY Ye and L Chen and T Thaiyanurak and ZM Wang, MOLECULES, 29, 5005 (2024). (DOI: 10.3390/molecules29215005) (abstract)
Uphill directional passive transport of water droplets on axisymmetric surfaces, JW Mo and HW Huang and C Wang and J Liang and ZG Li and XJ Liu, PHYSICS OF FLUIDS, 36, 112021 (2024). (DOI: 10.1063/5.0231440) (abstract)
Exploring the ultramicropore structure evolution and the methane adsorption of tectonically deformed coals in molecular terms, LG Peng and HQ Cheng and FX Chen and JY Yang and B Zheng, SCIENTIFIC REPORTS, 14, 26316 (2024). (DOI: 10.1038/s41598-024-78007-z) (abstract)
Toward first principles-based simulations of dense hydrogen, M Bonitz and J Vorberger and M Bethkenhagen and MP Böhme and DM Ceperley and A Filinov and T Gawne and F Graziani and G Gregori and P Hamann and SB Hansen and M Holzmann and SX Hu and H Kählert and VV Karasiev and U Kleinschmidt and L Kordts and C Makait and B Militzer and ZA Moldabekov and C Pierleoni and M Preising and K Ramakrishna and R Redmer and S Schwalbe and P Svensson and T Dornheim, PHYSICS OF PLASMAS, 31, 110501 (2024). (DOI: 10.1063/5.0219405) (abstract)
Molecular dynamics study of the effect of composition on elastic properties of silicon oxynitride films, S Miyazaki and H Sakakima and K Ogawa and S Izumi, JAPANESE JOURNAL OF APPLIED PHYSICS, 63, 115502 (2024). (DOI: 10.35848/1347-4065/ad8996) (abstract)
Attachment and Detachment of Oil Droplets on Solid Surfaces: Insights from Molecular Simulations, M Borówko and T Staszewski, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 25, 11627 (2024). (DOI: 10.3390/ijms252111627) (abstract)
Assessment of the free shear boundary condition in a capillary meniscus via molecular dynamics, AA Shuvo and CU Gonzalez-Valle and X Yang and B Ramos-Alvarado, PHYSICS OF FLUIDS, 36, 112031 (2024). (DOI: 10.1063/5.0238573) (abstract)
Molecular Dynamics Simulation of High-Energy Beam Irradiation of SiO2 Single Crystal with Three Different Morphologies: No Free Surface, with a Free Surface, and Thin Films, S Otsuka and S Kimata and Y Sasajima and N Ishikawa, ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 13, 114005 (2024). (DOI: 10.1149/2162-8777/ad905a) (abstract)
Dynamic response and failure analysis of nanoporous Al plate under compression and stretching, G Huang and B Wang and JL Shao and SJ Yao and CT Song, AIP ADVANCES, 14, 115227 (2024). (DOI: 10.1063/5.0239991) (abstract)
Deformation mechanism of MWCNT/Ni composites under shear deformation: a molecular dynamics study, JJ Zuo and YX Hu and BH Wu and R Shu and BP Shu, MATERIALS RESEARCH EXPRESS, 11, 116518 (2024). (DOI: 10.1088/2053-1591/ad8ffa) (abstract)
Full information of system properties inferred from individual particle dynamics, C Liang and D Huang and SY Lu and Y Feng, PHYSICS OF PLASMAS, 31, 113702 (2024). (DOI: 10.1063/5.0239733) (abstract)
Predicting CO2 and H2 Solubility in Pure Water and Various Aqueous Systems: Implication for CO2-EOR, Carbon Capture and Sequestration, Natural Hydrogen Production and Underground Hydrogen Storage, PO Longe and DK Danso and G Gyamfi and JS Tsau and MM Alhajeri and M Rasoulzadeh and XL Li and RG Barati, ENERGIES, 17, 5723 (2024). (DOI: 10.3390/en17225723) (abstract)
Effect of Humidity on Interfacial Debonding Behavior Between Larger Graphene Sheet and Cement-Based Composites, YL Han and YZ Zhao and YJ Wang and T Chen, COATINGS, 14, 1470 (2024). (DOI: 10.3390/coatings14111470) (abstract)
The Molecular Modeling, Simulation, and Design of Base Oils and Additives in Lubricating Oils: A Review, K Zhou and XH Che and CL Wei and ZP Tang and H Yu and D Wang and JX Wang and L Zhang, PROCESSES, 12, 2407 (2024). (DOI: 10.3390/pr12112407) (abstract)
Thermal Decomposition of Core-Shell-Structured RDX@AlH3, HMX@AlH3, and CL-20@AlH3 Nanoparticles: Reactive Molecular Dynamics Simulations, ZJ Sun and L Yang and H Li and MY Mei and LX Ye and JK Fan and WH Zhu, NANOMATERIALS, 14, 1859 (2024). (DOI: 10.3390/nano14221859) (abstract)
Mechanistic Study of Atomic Oxygen Erosion on Polyimide Under Electric Fields: A Molecular Dynamics and Density Functional Theory Approach, SR Zhou and L Zhang and L Zou and BI Ayubi and YW Wang, MOLECULES, 29, 5353 (2024). (DOI: 10.3390/molecules29225353) (abstract)
Computational Analysis of Amine Functionalization in Zwitterionized Polyether Sulfone Dialysis Membranes, S Nazari and A Mollahosseini and A Abdelrasoul, MEMBRANES, 14, 226 (2024). (DOI: 10.3390/membranes14110226) (abstract)
Reproducing hydrodynamics and elastic objects: A hybrid mesh-free model framework for dynamic multi-phase flows, ET Palermo and KT Wolf and JT Clemmer and TC O'Connor, PHYSICS OF FLUIDS, 36, 113337 (2024). (DOI: 10.1063/5.0228823) (abstract)
Direction reverse of the thermo-osmosis for a liquid in a nanochannel, K Qi and ZR Li and J Wang and GD Xia, PHYSICS OF FLUIDS, 36, 112028 (2024). (DOI: 10.1063/5.0239503) (abstract)
Clustering of Defects and Crystallites in a Two-Dimensional Yukawa Fluid, BA Klumov, JETP LETTERS, 120, 650-654 (2024). (DOI: 10.1134/S0021364024603403) (abstract)
C60 ion beam as a tool to obtain functional nanostructured coating, P Karaseov and K Karasev and D Strizhkin and A Shakhmin and V Pukha, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 179, 1552-1558 (2024). (DOI: 10.1080/10420150.2024.2434509) (abstract)
Pairwise interaction and atomic structure in liquid gold, NE Dubinin and RE Ryltsev, RUSSIAN CHEMICAL BULLETIN, 73, 3190-3195 (2024). (DOI: 10.1007/s11172-024-4434-0) (abstract)
A Multiscale Model of Creep in Steels with Account for the Microstructure, KY Khromov and VA Ryabov and AV Kozlov and VL Panchenko, PHYSICS OF METALS AND METALLOGRAPHY, 125, 1291-1297 (2024). (DOI: 10.1134/S0031918X24601616) (abstract)
Atomistic Simulation of Specificities of Microstructure Formation in Binary Systems, RM Kichigin and PV Chirkov and AV Karavaev and VV Dremov, PHYSICS OF METALS AND METALLOGRAPHY, 125, 1224-1231 (2024). (DOI: 10.1134/S0031918X24602178) (abstract)
A molecular dynamics simulation study of thermal conductivity of plumbene, R Mohammadi and B Karimi and J Kieffer and D Hashemi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 28133-28142 (2024). (DOI: 10.1039/d4cp01480d) (abstract)
Molecular Dynamics of Catalyst-Free Edge Elongation of Boron Nitride Nanotubes Coaxially Grown on Single-Walled Carbon Nanotubes, K Hisama and KV Bets and N Gupta and R Yoshikawa and YJ Zheng and SH Wang and M Liu and R Xiang and K Otsuka and S Chiashi and BI Yakobson and S Maruyama, ACS NANO, 18, 31586-31595 (2024). (DOI: 10.1021/acsnano.4c13792) (abstract)
Si-based all-lithium-reactive high-entropy alloy for thin-film lithium- ion battery anode, Y Su and XC Lei and WJ Chen and YP Su and HW Liu and SY Ren and RY Tong and YT Lin and WJ Jiang and XZ Liu and D Su and YG Zhang, CHEMICAL ENGINEERING JOURNAL, 500, 157197 (2024). (DOI: 10.1016/j.cej.2024.157197) (abstract)
Reactive molecular dynamics analysis of alumina nano-powders under warm compaction process, AR Khoei and MV Sefti and AR Sameti, ADVANCED POWDER TECHNOLOGY, 35, 104702 (2024). (DOI: 10.1016/j.apt.2024.104702) (abstract)
Investigation on the combustion mechanism for NF3/H2 in DF/HF chemical lasers: a new perspective based on deep potential molecular dynamics simulations, YH Ma and DM Mu and MH Lv and N Wang and HX Liu and FJ Shang and JY Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 28606-28616 (2024). (DOI: 10.1039/d4cp03014a) (abstract)
Computational prediction of solvation structures in calcium battery electrolytes, H Jeong and HM Wang and L Cheng, JOURNAL OF MATERIALS CHEMISTRY A, 12, 33150-33161 (2024). (DOI: 10.1039/d4ta06675h) (abstract)
Modeling nematic phase main-chain liquid crystal elastomer synthesis, mechanics, and thermal actuation via coarse-grained molecular dynamics, N Herard and R Annapooranan and T Henry and M Kröger and SQ Cai and N Boechler and Y Sliozberg, SOFT MATTER, 20, 9219-9231 (2024). (DOI: 10.1039/d4sm00528g) (abstract)
Optimizing machinability and minimizing dislocation slip in hexagonal silicon carbide: The role of off-axis angle and processing surface type, JW Ji and C Fan and BB Meng, JOURNAL OF MANUFACTURING PROCESSES, 132, 93-104 (2024). (DOI: 10.1016/j.jmapro.2024.10.055) (abstract)
Strain-dependence of Te interstitial diffusion in CdTe, S Hamadna and JG Amar, JOURNAL OF PHYSICS-CONDENSED MATTER, 36, 435701 (2024). (DOI: 10.1088/1361-648X/ad61ac) (abstract)
Vapor Nucleation on Hybrid-Wetting Nanoconvex Surfaces: The Competition between Intrinsic Wettability and Topography, SY Wang and ZJ Wang and DQ Wang and YB Wang and YF Wang and BX Zhang and YR Yang and XD Wang and DJ Lee, LANGMUIR, 40, 24162-24173 (2024). (DOI: 10.1021/acs.langmuir.4c03649) (abstract)
NanoTube Construct: A web tool for the digital construction of nanotubes of single-layer materials and the calculation of their atomistic descriptors powered by Enalos Cloud Platform, PD Kolokathis and D Zouraris and NK Sidiropoulos and A Tsoumanis and G Melagraki and I Lynch and A Afantitis, COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 25, 230-242 (2024). (DOI: 10.1016/j.csbj.2024.09.023) (abstract)
Effects of wall material, working fluid, and barriers on performance of a nano flat-plate heat pipe: Molecular dynamics simulation, ZW He and A Basem and A Alizadeh and HK Abdul-Redha and G Ahmadi and S Salahshour, CASE STUDIES IN THERMAL ENGINEERING, 63, 105360 (2024). (DOI: 10.1016/j.csite.2024.105360) (abstract)
A distinctive material removal mechanism in the diamond grinding of (0001)-oriented single crystal gallium nitride and its implications in substrate manufacturing of brittle materials, YQ Wu and QJ Rao and ZY Qin and SP Tan and GQ Huang and H Huang and XP Xu and H Huang, INTERNATIONAL JOURNAL OF MACHINE TOOLS & MANUFACTURE, 203, 104222 (2024). (DOI: 10.1016/j.ijmachtools.2024.104222) (abstract)
1014 twin boundary in calcite: Structure and physical properties, Y Yang and YX Lin and XD Ding and J Sun and NJ Butterfield and J Aufort and EKH Salje, PHYSICAL REVIEW B, 110, 144112 (2024). (DOI: 10.1103/PhysRevB.110.144112) (abstract)
Investigating the role of temperature and moisture on the degradation of 3D-printed polymethyl methacrylate dental materials through molecular dynamics simulations, RS Saini and SK Vaddamanu and D Dermawan and SA Mosaddad and A Heboyan, SCIENTIFIC REPORTS, 14, 26079 (2024). (DOI: 10.1038/s41598-024-77736-5) (abstract)
Effects of oxidizer concentration and abrasive type on interfacial bonding and material removal in 4H-SiC polishing processes, YQ Zhou and KZ Xu and YH Gao and ZN Yu and FL Zhu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 27791-27806 (2024). (DOI: 10.1039/d4cp03544e) (abstract)
Computational Advances in Ionic-Liquid-Mediated Extractive Desulfurization of Fuel: A Minireview, R Wilson-Kovacs and O Acevedo, ENERGY & FUELS, 38, 20224-20241 (2024). (DOI: 10.1021/acs.energyfuels.4c03907) (abstract)
Designing Impact Resistance and Robustness into Slippery Lubricant Infused Porous Surfaces, V Singh and JH Zhang and P Mandal and DY Hou and I Papakonstantinou and MK Tiwari, ADVANCED MATERIALS, 36 (2024). (DOI: 10.1002/adma.202409818) (abstract)
Effect of rare earth element Y on the crack propagation behavior of Mg alloys: A molecular dynamics simulation, XY Yang and HY Song, PHYSICS LETTERS A, 527, 130005 (2024). (DOI: 10.1016/j.physleta.2024.130005) (abstract)
Deciphering the impact mechanisms of non-uniform wetting surfaces on vaporization nucleation, XJ Li and PJ Ming and GP Yu and YL Chen and ZC Tan, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 159, 108281 (2024). (DOI: 10.1016/j.icheatmasstransfer.2024.108281) (abstract)
Water-soluble and environmentally friendly polyvinyl alcohol/straw aerogel for sustainable packaging, H Jiang and LX Yang and GL Tian and XX Huang and DW Xu and L Li and X Zhang and YJ Li, INDUSTRIAL CROPS AND PRODUCTS, 222, 119895 (2024). (DOI: 10.1016/j.indcrop.2024.119895) (abstract)
Cation-Specific interfacial behavior in organic electrolytes for enhanced energy storage, S Faraezi and F Sharmin and A Barua and AMM Hasan and T Ferdaus and MS Khan, ELECTROCHIMICA ACTA, 508, 145229 (2024). (DOI: 10.1016/j.electacta.2024.145229) (abstract)
Atomistic Simulations of Wetting Dynamics of Water Nanodroplets on Nanotextured Titanium: Implications for Medical Implants, IS Omeje and D Iabbaden and P Ganster and TE Itina, ACS APPLIED NANO MATERIALS, 7, 24426-24436 (2024). (DOI: 10.1021/acsanm.4c03946) (abstract)
Experimental and simulation study of reverse micelles formed by aerosol-OT and water in non-polar solvents, A Mat'usová and G Moody and PJ Dowding and J Eastoe and PJ Camp, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 27772-27782 (2024). (DOI: 10.1039/d4cp03389b) (abstract)
High Yield of L-Sorbose via D-Glucose Isomerization in Ethanol over a Bifunctional Titanium-Boron-Beta Zeolite, LM Ren and YX Xiao and R Bhattacharjee and JJ Wu and PY Tang and S Caratzoulas and CG Meng and Q Guo and M Tsapatsis, CHEMISTRY-A EUROPEAN JOURNAL, 30, e202402341 (2024). (DOI: 10.1002/chem.202402341) (abstract)
Flexible doorway controlled Na+ ion diffusion in NaPSO glassy electrolytes from machine-learning force field simulations, K Luo and R Zhou and SW Martin and Q An, JOURNAL OF MATERIALS CHEMISTRY A, 12 (2024). (DOI: 10.1039/d4ta05071a) (abstract)
Endosomal membrane budding patterns in plants, E Weiner and E Berryman and F Frey and AG Solís and A Leier and TM Lago and A Saric and MS Otegui, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2409407121 (2024). (DOI: 10.1073/pnas.2409407121) (abstract)
Exploring lithium ion interactions in graphite electrodes through non- equilibrium molecular dynamics and density functional theory, D Shen and ZQ Ren and S Wei and YZ Ji and YH Ma and YZ Yang and W Dong and SW Tang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 28386-28397 (2024). (DOI: 10.1039/d4cp02877e) (abstract)
Li-ion solvation structure at electrified solid-liquid interface: Understanding solvation structure dynamics and its role in electrochemical energy storage through binary ethylene carbonate and dimethyl carbonate solvent, M Hamza and BA Mei and RD Liao and HH Feng and ZX Zuo and R Xiong, JOURNAL OF CHEMICAL PHYSICS, 161, 164705 (2024). (DOI: 10.1063/5.0233060) (abstract)
Phonon transmission and localization in disordered side branching graphene aperiodic lattice, YH Zheng and YJ Zeng and GF Xie and WX Zhou, JOURNAL OF APPLIED PHYSICS, 136, 164301 (2024). (DOI: 10.1063/5.0228491) (abstract)
A strategy for enhancing interfacial thermal transport in Ga2O3-diamond composite structure by introducing an AlN interlayer, L Gu and Y Li and Y Shen and RY Yang and HP Ma and FY Sun and YH Zuo and ZR Tang and QL Yuan and N Jiang and L Yang and QC Zhang, NANO ENERGY, 132, 110389 (2024). (DOI: 10.1016/j.nanoen.2024.110389) (abstract)
Dependence of Thermally Activated Relaxation of Crystalline Stems on the Molecular Topology at Crystalline/Amorphous Interfaces in Polyethylene, YY Li and JL Ye and V Agrawal and J Oswald, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 9655-9665 (2024). (DOI: 10.1021/acs.jctc.4c00400) (abstract)
Emerging Chirality and Moire Dynamics in Twisted Layered Material Heterostructures, A Silva and X Gao and MM Gianetti and R Guerra and N Manini and A Vanossi and M Urbakh and O Hod, ACS NANO, 18, 30957-30965 (2024). (DOI: 10.1021/acsnano.4c05022) (abstract)
The synergistic effect of neutron irradiation on the tensile properties of Fe-0.74 wt.% Ni alloy: A combined study of machine-learning and molecular dynamics, CC He and F Ren and XB Yang and GY Wu and SY Zhang, PHYSICS LETTERS A, 527, 129992 (2024). (DOI: 10.1016/j.physleta.2024.129992) (abstract)
Understanding the infrared spectrum of the protic ionic liquid DEMATfO by atomistic simulations, F Parisi and YZ Chen and K Wippermann and C Korte and PM Kowalski and M Eikerling and C Rodenbücher, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 28037-28045 (2024). (DOI: 10.1039/d3cp06047k) (abstract)
Hydrogen diffusion mechanisms in the 4130X steel: An integrated study with electrochemical experiments and molecular dynamics simulations, JQ Li and ZY Zheng and X Yu and K Lu and HL Liang and PB Yin and L Teng and C Zhang and GY Deng, JOURNAL OF APPLIED PHYSICS, 136, 165105 (2024). (DOI: 10.1063/5.0226573) (abstract)
The adsorption of drugs on nanoplastics has severe biological impact, L Dick and PR Batista and P Zaby and G Manhart and V Kopatz and L Kogler and V Pichler and F Grebien and V Bakos and BG Plósz and NZ Kolev and L Kenner and B Kirchner and O Hollóczki, SCIENTIFIC REPORTS, 14, 25853 (2024). (DOI: 10.1038/s41598-024-75785-4) (abstract)
Experimental and Simulation Study on Enhancing Thermal Energy Storage and Heat Transfer Performance of Ternary Chloride Eutectic Salt by Doping MgO Nanoparticles, XL Wei and DD Chen and XC Zhang and WL Wang and JF Lu and J Ding and SL Liu, JOURNAL OF THERMAL SCIENCE, 33, 2221-2234 (2024). (DOI: 10.1007/s11630-024-2023-z) (abstract)
Probing atomic-scale processes at the ferrihydrite-water interface with reactive molecular dynamics, A Hayatifar and S Gravelle and BD Moreno and VA Schoepfer and MBJ Lindsay, GEOCHEMICAL TRANSACTIONS, 25, 10 (2024). (DOI: 10.1186/s12932-024-00094-8) (abstract)
Structural insights into carboxylic-acid based DES across H-bond donor ratios: impact of CL&Pol refinement, J Zubeltzu and E Rezabal, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 27486-27497 (2024). (DOI: 10.1039/d4cp03233k) (abstract)
Megamolecule Self-Assembly Networks: A Combined Computational and Experimental Design Strategy, JB Wu and ZY Gu and JA Modica and SJ Chen and M Mrksich and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 30553-30564 (2024). (DOI: 10.1021/jacs.4c11892) (abstract)
Machine Learnable Language for the Chemical Space of Nanopores Enables Structure-Property Relationships in Nanoporous 2D Materials, P Sharma and S Thomas and M Nair and AG Rajan, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 30126-30138 (2024). (DOI: 10.1021/jacs.4c08282) (abstract)
Elucidating the Mechanism of Helium Evaporation from Liquid Water, K Polley and KR Wilson and DT Limmer, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 10996-11001 (2024). (DOI: 10.1021/acs.jpclett.4c02640) (abstract)
Theoretical Catalyst Screening of Multielement Alloy Catalysts for Ammonia Synthesis Using Machine Learning Potential and Generative Artificial Intelligence, K Hisama and A Ishikawa and SM Aspera and M Koyama, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 18750-18758 (2024). (DOI: 10.1021/acs.jpcc.4c04018) (abstract)
Topological grain boundary segregation transitions, V Devulapalli and EZ Chen and T Brink and T Frolov and CH Liebscher, SCIENCE, 386, 420-424 (2024). (DOI: 10.1126/science.adq4147) (abstract)
In situ atomic observations of aggregation growth and evolution of penta-twinned gold nanocrystals, M Song and DR Zhang and D Leng and J Lee and Z Yang and JX Chen and D Li and L Wang and G Zhou and R Yang and KC Zhou, NATURE COMMUNICATIONS, 15, 9217 (2024). (DOI: 10.1038/s41467-024-53501-0) (abstract)
Covalent organic framework membranes with vertically aligned nanorods for efficient separation of rare metal ions, QH Liu and M Liu and Z Zhang and CC Yin and JH Long and MJ Wei and Y Wang, NATURE COMMUNICATIONS, 15, 9221 (2024). (DOI: 10.1038/s41467-024-53625-3) (abstract)
Atomistic insights into p-nitrotoluene combustion via the ReaxFF molecular dynamics and density functional theory study, SL Jin and W Gao and GL Li and XY Geng and MS Bi and HP Jiang, PROCESS SAFETY AND ENVIRONMENTAL PROTECTION, 192, 484-494 (2024). (DOI: 10.1016/j.psep.2024.10.052) (abstract)
Jamming crossovers in a confined driven polymer in solution, S Changizrezaei and M Karttunen and C Denniston, SOFT MATTER, 20, 9373-9390 (2024). (DOI: 10.1039/d4sm00761a) (abstract)
Computational Analysis of Sarin, Soman, and Their Water Mixtures in NU-1000: Interaction Mechanisms, Distribution Patterns, and Pairing Effects, MC Oliver and SS Wang and LL Huang, LANGMUIR, 40, 23424-23436 (2024). (DOI: 10.1021/acs.langmuir.4c02938) (abstract)
Recent developments on multiscale simulations for rheology and complex flow of polymers, T Sato and K Yoshimoto, KOREA-AUSTRALIA RHEOLOGY JOURNAL, 36, 253-269 (2024). (DOI: 10.1007/s13367-024-00112-2) (abstract)
Minimum Energy Atomic Deposition: A novel, efficient atomistic simulation method for thin film growth, S Karewar and G Clavier and MGD Geers and O van der Sluis and JPM Hoefnagels, SURFACE & COATINGS TECHNOLOGY, 494, 131462 (2024). (DOI: 10.1016/j.surfcoat.2024.131462) (abstract)
Molecular dynamics of CH4 adsorption and diffusion characteristics through different geometric shale kerogen nanopores, J Deng and SJ Guo and J Wan and L Zhang and HQ Song, CHEMICAL ENGINEERING JOURNAL, 500, 156784 (2024). (DOI: 10.1016/j.cej.2024.156784) (abstract)
Anomalous Water Penetration in Al3+ Dissolution, M Kim and S Kim and C Hyeon and JW Yu and SQ Choi and WB Lee, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 10903-10908 (2024). (DOI: 10.1021/acs.jpclett.4c02430) (abstract)
Macroscale, humidity-insensitive, and stable structural superlubricity achieved with hydrogen-free graphene nanoflakes, RY Li and X Yang and JC Li and YF Wang and M Ma, NATURE COMMUNICATIONS, 15, 9197 (2024). (DOI: 10.1038/s41467-024-53462-4) (abstract)
Selective dealumination of large pore Zeolite Beta for effective Brempty setnsted acid site utilization, P Samanta and M Ussama and G Shrivastav and MA Haider and KK Pant and M Kumar, JOURNAL OF CATALYSIS, 440, 115796 (2024). (DOI: 10.1016/j.jcat.2024.115796) (abstract)
Tribological behavior of graphene/h-BN vdW heterostructures: the role of defects at the BN layer, ZF Han and GL Ru and YQ Li and M Ma, JOURNAL OF PHYSICS-CONDENSED MATTER, 36, 425001 (2024). (DOI: 10.1088/1361-648X/ad604f) (abstract)
Interplay of size, deformability, and device layout on cell transport in microfluidics, MC Hood and K Gardner and W Li and JF Tan, JOURNAL OF PHYSICS-CONDENSED MATTER, 36, 425106 (2024). (DOI: 10.1088/1361-648X/ad5ff3) (abstract)
Structure, Stability, and Activity of Titania-Supported VO x in the Presence of Oxygen Vacancies and Adsorbed Water or Atomic Oxygen, A Worrad and SA Khan and DG Vlachos and S Caratzoulas, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 18933-18941 (2024). (DOI: 10.1021/acs.jpcc.4c04575) (abstract)
Hydrogen Diffusion in Slit Pores: Role of Temperature, Pressure, Confinement, and Roughness, RY Zheng and TC Germann and M Gross and M Mehana, ENERGY & FUELS, 38, 21642-21650 (2024). (DOI: 10.1021/acs.energyfuels.4c04493) (abstract)
Steric Hindrance-Derived Li+ Solvation to Enhance Lithium-Mediated Nitrogen Reduction, Y Han and C Lim and Y Kim and H Baek and S Jeon and JW Han and K Yong, ACS ENERGY LETTERS, 9, 5509-5519 (2024). (DOI: 10.1021/acsenergylett.4c02626) (abstract)
Topological Design and Mechanical Manipulation of Matrix-Free Polymer Grafted Nanoparticles Driven by Bond Exchanging, QH Chen and WH Huang and LQ Zhang and V Ganesan and J Liu, MACROMOLECULES, 57, 10474-10486 (2024). (DOI: 10.1021/acs.macromol.4c01849) (abstract)
Analysis of Stability and Mechanical Properties of Al-Cr-Fe-Co-Ni-Cu HEA Based on Machine Learning, JJP Pereda and KV Larionov and L Jiang and DV Shtansky and PB Sorokin, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 18489-18497 (2024). (DOI: 10.1021/acs.jpcc.4c04734) (abstract)
Understanding Relaxation in the Kob-Andersen Liquid Based on Entropy, String, Shoving, Localization, and Parabolic Models, QL Yuan and XL Xu and JF Douglas and WS Xu, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 10999-11021 (2024). (DOI: 10.1021/acs.jpcb.4c04806) (abstract)
Effect of Process Parameters on the Agglomeration Behavior and Tensile Response of Graphene Reinforced Magnesium Matrix Composites Based on Molecular Dynamics Model, CT Zhao and JM Zhou and XJ Chao and S Wang and LH Qi, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 141, 2453-2469 (2024). (DOI: 10.32604/cmes.2024.052723) (abstract)
Machine learning-based prediction of FeNi nanoparticle magnetization, F Williamson and N Naciff and C Catania and G dos Santos and N Amigo and EM Bringa, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 33, 5263-5276 (2024). (DOI: 10.1016/j.jmrt.2024.10.142) (abstract)
Study on the Influence Mechanism of Hot Flue Gas Injection Pressure on the Wettability of Anthracite Coal: From the Perspective of Molecular Dynamics, SQ Ma and BQ Lin and XL Zhang and Q Liu and W Zha, ACS OMEGA, 9, 44577-44587 (2024). (DOI: 10.1021/acsomega.4c06994) (abstract)
Direct observation of deformation and resistance to damage accumulation during shock loading of stabilized nanocrystalline Cu-Ta alloys, BC Hornbuckle and RK Koju and G Kennedy and P Jannotti and N Lorenzo and JT Lloyd and A Giri and K Solanki and NN Thadhani and Y Mishin and KA Darling, NATURE COMMUNICATIONS, 15, 9135 (2024). (DOI: 10.1038/s41467-024-53142-3) (abstract)
Molecular dynamics study of the trans-grain extension behavior of crack tips under synergistic effects, JJ Zhou and TY Zhang and JC Shen, RSC ADVANCES, 14, 34202-34213 (2024). (DOI: 10.1039/d4ra05299d) (abstract)
On the Definition of Velocity in Discrete-Time, Stochastic Langevin Simulations, N Gronbech-Jensen, JOURNAL OF STATISTICAL PHYSICS, 191, 137 (2024). (DOI: 10.1007/s10955-024-03345-1) (abstract)
Quantum Simulations of Radiation Damage in a Molecular Polyethylene Analog, N Troup and MP Kroonblawd and D Donadio and N Goldman, MACROMOLECULAR RAPID COMMUNICATIONS, 45 (2024). (DOI: 10.1002/marc.202400669) (abstract)
Tripling magnetite's thermoelectric figure of merit with rare earth doping, KS Suraj and HA Eivari and G Tatara and MHN Assadi, JOURNAL OF MATERIALS CHEMISTRY C, 12, 19212-19218 (2024). (DOI: 10.1039/d4tc03153a) (abstract)
Response of fs-Laser-Irradiated Diamond by Ultrafast Electron Diffraction, F Bernal and EJ Riffe and SW Devlin and S Hamel and RK Lindsey and AH Reid and MZ Mo and D Luo and P Kramer and XZ Shen and A Nadarajah and A Stacey and S Prawer and HD Whitley and CP Schwartz and RJ Saykally, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 18651-18657 (2024). (DOI: 10.1021/acs.jpcc.4c05999) (abstract)
In-Depth Thermodynamic and Kinetic Analysis of Ethane Diffusion in ZIF-8, BE Schmidt and P Cnudde and V Van Speybroeck and L Vanduyfhuys, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 18509-18523 (2024). (DOI: 10.1021/acs.jpcc.4c04790) (abstract)
Melting Behavior of CaO at High Temperature and Pressure: A Molecular Dynamics Study, F Menescardi and D Ceresoli and D Belmonte, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 18498-18508 (2024). (DOI: 10.1021/acs.jpcc.4c04752) (abstract)
Diamond under extremes, AC Li and BY Li and F González-Cataldo and RE Rudd and B Militzer and EM Bringa and MA Meyers, MATERIALS SCIENCE & ENGINEERING R-REPORTS, 161, 100857 (2024). (DOI: 10.1016/j.mser.2024.100857) (abstract)
Memory Effects Explain the Fractional Viscosity Dependence of Rates Associated with Internal Friction: Simple Models and Applications to Butane Dihedral Rotation, B Roy and VM Hridya and A Mukherjee, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 10615-10624 (2024). (DOI: 10.1021/acs.jpcb.4c05394) (abstract)
Effects of Thermal Aging on the Oxidation Behavior of 316L Austenitic Steel in 600 °C Supercritical Fired Boiler: Mechanism Based on Interface Features, TY Zhang and CJ Yu and B Xiao and J Liu and ZL Zhu and NQ Zhang, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 37, 2150-2162 (2024). (DOI: 10.1007/s40195-024-01789-8) (abstract)
Durability of epoxy and vinyl ester polymers in wet, seawater, and seawater sea sand concrete environments: Molecular dynamics simulations, CM Fame and T Ueda and MAN Minkeng and C Wu, CONSTRUCTION AND BUILDING MATERIALS, 451, 138645 (2024). (DOI: 10.1016/j.conbuildmat.2024.138645) (abstract)
Phonon transport in vacancy induced defective stanene/hBN van der Waals heterostructure, M Hassan and P Das and P Paul and AKMM Morshed and TC Paul, NANOTECHNOLOGY, 35, 435702 (2024). (DOI: 10.1088/1361-6528/ad6775) (abstract)
Accelerating Discovery of Mechanically Stable Metal-Organic Frameworks for Vinylidene Fluoride Storage by Active Learning, YF Yue and AS Palakkal and SA Mohamed and JW Jiang, ACS APPLIED MATERIALS & INTERFACES, 16, 58754-58763 (2024). (DOI: 10.1021/acsami.4c14983) (abstract)
Thermal conductivity in modified sodium silicate glasses is governed by modal phase changes, P Rasmussen and SS Sorensen, JOURNAL OF CHEMICAL PHYSICS, 161, 154506 (2024). (DOI: 10.1063/5.0230354) (abstract)
Effect of three-body interaction on structural features of phosphate glasses from molecular dynamics simulations, N Marchin and S Urata and JC Du, JOURNAL OF CHEMICAL PHYSICS, 161, 154507 (2024). (DOI: 10.1063/5.0225188) (abstract)
Atomic cluster expansion interatomic potential for defects and thermodynamics of Cu-W system, JH Pan and HQ Cheng and GS Yan and L Zhang and WS Yu and SP Shen, JOURNAL OF APPLIED PHYSICS, 136, 155108 (2024). (DOI: 10.1063/5.0231779) (abstract)
Microscopic view on the polarization-resolved S-SHG intensity of the vapor/liquid interface of pure water, G Le Breton and C Loison and K Vynck and E Benichou and O Bonhomme, JOURNAL OF CHEMICAL PHYSICS, 161, 154712 (2024). (DOI: 10.1063/5.0231240) (abstract)
Identification and Design of Better Diamine-Hardened Epoxy-Based Thermoset Shape Memory Polymers: Simulation and Machine Learning, A Shafe and P Nourian and XY Liu and GQ Li and CD Wick and AJ Peters, MACROMOLECULES, 57, 9933-9942 (2024). (DOI: 10.1021/acs.macromol.4c01598) (abstract)
Efficient Parametrization of Transferable Atomic Cluster Expansion for Water, E Ibrahim and Y Lysogorskiy and R Drautz, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 11049-11057 (2024). (DOI: 10.1021/acs.jctc.4c00802) (abstract)
Self-Adaptive Layering Structure of Nanoconfined Fe-Ni Liquids: Origin of the Liquid-Liquid Phase Transition, QS Liu and J Huang and MS Fu and ZC Li and RP Zhao and JF Tang and YY Jiang and WK Wu and H Li, ACS OMEGA, 9, 43616-43623 (2024). (DOI: 10.1021/acsomega.4c05651) (abstract)
Extended kinetic theory applied to pressure-controlled shear flows of frictionless spheres between rigid, bumpy planes, D Vescovi and AS de Wijn and GLW Cross and D Berzi, SOFT MATTER, 20, 8702-8715 (2024). (DOI: 10.1039/d4sm00831f) (abstract)
Coupling stiffening effect of carbon nanotubes on modulus of nanograined metals: Mechanism and multiscale modeling, F Wang and L Li and XL Wang and YJ Hu, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 67, 3513-3523 (2024). (DOI: 10.1007/s11431-023-2565-x) (abstract)
Early time wetting kinetics in surface-directed spinodal decomposition for off-critical quenches: A molecular dynamics study, SSH Zaidi and S Suvarna and M Priya and S Puri and PK Jaiswal, JOURNAL OF CHEMICAL PHYSICS, 161, 154703 (2024). (DOI: 10.1063/5.0232743) (abstract)
Reactive scattering of H2 on Cu(111) at 925 K: Effective Hartree potential vs sudden approximation, B Smits and MK Sah and K Naskar and S Adhikari and J Meyer and MF Somers, JOURNAL OF CHEMICAL PHYSICS, 161, 154702 (2024). (DOI: 10.1063/5.0231559) (abstract)
Tuning lattice thermal conductivity in NbMoTaW refractory high-entropy alloys: Insights from molecular dynamics using machine learning potential, J Zhang and HC Zhang and J Xiong and S Chen and G Zhang, JOURNAL OF APPLIED PHYSICS, 136, 155106 (2024). (DOI: 10.1063/5.0223074) (abstract)
Analysis of nanobubble collapse process by molecular simulation method, XS Zhang and ZZ Fan and QL Tong and YF Fu, ACTA PHYSICA SINICA, 73, 204701 (2024). (DOI: 10.7498/aps.73.20241105) (abstract)
Research on nanocutting mechanism of polycrystalline γ-TiAl alloy at different temperatures, P Zhang and HP Zhou and S Ge and YJ Sun and JL Zhang, VACUUM, 230, 113734 (2024). (DOI: 10.1016/j.vacuum.2024.113734) (abstract)
Looping and gelation kinetics in reversible networks based on furan and maleimide, P van den Tempel and Y Wang and TM Duong and JGM Winkelman and F Picchioni and A Giuntoli and RK Bose, MATERIALS TODAY CHEMISTRY, 42, 102361 (2024). (DOI: 10.1016/j.mtchem.2024.102361) (abstract)
Designing Novel All-Polymer Nanocomposites with Pearl Necklace Chain Structure with High Strength, High Toughness, and Low Hysteresis, TK Yue and X Zou and HH Zhao and YL Chen and LQ Zhang and J Liu, MACROMOLECULES, 57, 10164-10175 (2024). (DOI: 10.1021/acs.macromol.4c01486) (abstract)
Effects of Gradient Temperature Field on the Internal Quality of Casting Ingot, ZC Cheng and A Jiang and W Yu, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 55, 5190-5200 (2024). (DOI: 10.1007/s11663-024-03329-2) (abstract)
Influence of Binding Energies on Required Process Conditions in Aerosol Deposition, B Daneshian and F Gärtner and H Assadi and D Höche and T Klassen and WE Weber, JOURNAL OF THERMAL SPRAY TECHNOLOGY, 33, 2301-2322 (2024). (DOI: 10.1007/s11666-024-01842-z) (abstract)
Significantly Enhanced Interfacial Thermal Conductance across GaN/Diamond Interfaces Utilizing Alx Ga1-x N as a Phonon Bridge, KP Wu and GQ Chang and JD Ye and G Zhang, ACS APPLIED MATERIALS & INTERFACES, 16, 58880-58890 (2024). (DOI: 10.1021/acsami.4c13702) (abstract)
Multitwinned Ice Nanocrystals, X Zhang and M Matsumoto and ZS Zhang and K Mochizuki, ACS NANO, 18, 31021-31030 (2024). (DOI: 10.1021/acsnano.4c07226) (abstract)
Restructuring the interfacial active sites to generalize the volcano curves for platinum-cobalt synergistic catalysis, WY Chen and Y Shi and CW Liu and ZH Ren and ZK Huang and Z Chen and XX Zhang and SS Liang and L Xie and C Lian and G Qian and J Zhang and X Liu and D Chen and XG Zhou and WK Yuan and XZ Duan, NATURE COMMUNICATIONS, 15, 8995 (2024). (DOI: 10.1038/s41467-024-53474-0) (abstract)
Van der Waals semiconductor InSe plastifies by martensitic transformation, YD Sun and YP Ma and JY Zhang and TR Wei and X Shi and D Rodney and B Xu, SCIENCE ADVANCES, 10, eado9593 (2024). (DOI: 10.1126/sciadv.ado9593) (abstract)
Grain boundary segregation prediction with a dual-solute model, ZY Zhang and C Deng, PHYSICAL REVIEW MATERIALS, 8, 103605 (2024). (DOI: 10.1103/PhysRevMaterials.8.103605) (abstract)
Magnetic-assisted sequential templated self-assembly of hybrid colloid nanoparticle systems, A Laghrissi and M Juodenas and T Tamulevicius and C Kunstmann and HG Rubahn and J Fiutowski, NANOSCALE, 16 (2024). (DOI: 10.1039/d4nr03665d) (abstract)
Anomalous behaviour of transport properties in a supercooled water- glycerol mixture, A Zaragoza and R Kumar and JM Roca and P Khatua and V Molinero and F Caupin and C Valeriani, MOLECULAR PHYSICS, 122 (2024). (DOI: 10.1080/00268976.2024.2413925) (abstract)
Stepwise modeling approach to explore the interfacial behavior of Ca(OH)2/Sulfate, M Wang and WZ Sun and DS Hou and MH Wang and HP Zheng and J Zhang and BM Chen, JOURNAL OF BUILDING ENGINEERING, 98, 111005 (2024). (DOI: 10.1016/j.jobe.2024.111005) (abstract)
Simulated hydrogen diffusion in diamond grain boundaries, JA Pittard and MY Lavrentiev and NA Fox, DIAMOND AND RELATED MATERIALS, 149, 111665 (2024). (DOI: 10.1016/j.diamond.2024.111665) (abstract)
Insights into H2 and O2 transport in the three-phase boundary of PEM fuel cells, JC Jiménez-García and EA Franceschini and NAB Morgan and GJ Soldano and MM Mariscal, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 91, 728-734 (2024). (DOI: 10.1016/j.ijhydene.2024.10.144) (abstract)
Co4-polyoxometalates in aqueous solutions. Stability, ion pairing and electron transfer: Some insights from molecular modeling, DA Tuzov and EM Zueva and TT Zinkicheva and RR Nazmutdinov, ELECTROCHIMICA ACTA, 508, 145182 (2024). (DOI: 10.1016/j.electacta.2024.145182) (abstract)
Formation mechanism and luminescence properties of silicon carbide nanowires with core-shell structure, B Liu and XM Chen and EH Zhang and J Zhou and HP Wu and YM Chen and B Yang and BQ Xu and WL Jiang, CERAMICS INTERNATIONAL, 50, 48312-48322 (2024). (DOI: 10.1016/j.ceramint.2024.09.181) (abstract)
Dislocation extension in coarse-grained Al reinforced by SiC nanowires under complex stress condition, YM Wu and RD Pan and JJ Schwiedrzik and YX Zhou and C Zhou and JR Qian and WS Yang and GH Wu, CERAMICS INTERNATIONAL, 50, 46259-46272 (2024). (DOI: 10.1016/j.ceramint.2024.08.468) (abstract)
A Study of the Methane Oxidation Mechanism and Reaction Pathways Using Reactive Molecular Simulation and Nonlinear Manifold Learning, J Wang and JX Tang and FY Chen, ACS OMEGA, 9, 43894-43907 (2024). (DOI: 10.1021/acsomega.4c07094) (abstract)
Exploring fracture of H-BN and graphene by neural network force fields, PJ Shi and ZP Xu, JOURNAL OF PHYSICS-CONDENSED MATTER, 36, 415401 (2024). (DOI: 10.1088/1361-648X/ad5c31) (abstract)
Cellular Phosphate Sensing and Anion Binding by an Azacrown- Calixpyrrole Hybrid, D Ray and AR Sartori and A Radujevic and SM George and R Postema and XH Tan and VS Bryantsev and P Jr Anzenbacher, CHEMISTRY-A EUROPEAN JOURNAL, 30, e202401872 (2024). (DOI: 10.1002/chem.202401872) (abstract)
A Radial Distribution Function Based Recognition Algorithm of Point Defects in Large-Scale β-Ga2O3 Systems, MZ Yan and JL Zhao and J Byggmästar and F Djurabekova and ZW Xu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 10677-10685 (2024). (DOI: 10.1021/acs.jpclett.4c02469) (abstract)
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear, T Oishi and Y Koide and T Ishida and T Uneyama and Y Masubuchi and F Müller-Plathe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 9666-9672 (2024). (DOI: 10.1021/acs.jctc.4c01007) (abstract)
Optimally Suppressed Phonon Tunneling in van der Waals Graphene-WS2 Heterostructure with Ultralow Thermal Conductivity, WY Ding and ZY Ong and M An and B Davier and SQ Hu and M Ohnishi and J Shiomi, NANO LETTERS, 24, 13754-13759 (2024). (DOI: 10.1021/acs.nanolett.4c03930) (abstract)
Low-dose neutron irradiation effects on the elastoplastic deformation mechanisms of aluminum-doped gallium nitride under contact loading, TK Li and PF Zhao and FL Shang, MECHANICS OF MATERIALS, 199, 105180 (2024). (DOI: 10.1016/j.mechmat.2024.105180) (abstract)
Hydrate-based SF6 6 capture and sequestration: Insights from thermodynamics, kinetics, in-situ - situ Raman spectroscopy, and molecular dynamic simulation, JY Sun and Y Zhang and IM Chou and L Jiang and XS Li and P Linga, CHEMICAL ENGINEERING JOURNAL, 499, 156530 (2024). (DOI: 10.1016/j.cej.2024.156530) (abstract)
Insights into CaCl2-NaCl-KCl molten salt: A machine learning approach to unraveling structure and properties, Y Xie and M Bu and GM Lu, JOURNAL OF ENERGY STORAGE, 102, 114156 (2024). (DOI: 10.1016/j.est.2024.114156) (abstract)
Dynamics of VLS-Grown Si Nanowires: Insights from Molecular Dynamics Simulations on Facet Evolution, Twinning, Nucleation, and Impurity Dynamics, N Eom and J Johansson and K Deppert, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 17971-17983 (2024). (DOI: 10.1021/acs.jpcc.4c04584) (abstract)
Influence of Electrode Pore Size and Electrolyte on Carbon Aerogel Supercapacitors: Insights from Experimental Studies and Molecular Simulations, S Kannur and M Devi and J Pasyanthi and K Kunte and G Shukla and P Murugesan and A Mohan and K Nanaji and BV Sarada and S Sharma and S Sharma and M Radhakrishna, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 17836-17849 (2024). (DOI: 10.1021/acs.jpcc.4c04975) (abstract)
Molecular Simulations of Thermal Transport across Iron Oxide- Hydrocarbon Interfaces, F Carman and JP Ewen and F Bresme and B Wu and D Dini, ACS APPLIED MATERIALS & INTERFACES, 16, 59452-59467 (2024). (DOI: 10.1021/acsami.4c09434) (abstract)
Enhancing negative differential thermal resistance effect at the solid- fluid interface by using surfactant: A molecular dynamics study, HY Li and J Wang and GD Xia and XP Wen and XJ Chen, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 159, 108167 (2024). (DOI: 10.1016/j.icheatmasstransfer.2024.108167) (abstract)
Molecular Model for Linear Viscoelastic Properties of Entangled Polymer Networks, AA Gusev and T Bernhard, MACROMOLECULES, 57, 10152-10163 (2024). (DOI: 10.1021/acs.macromol.4c01429) (abstract)
Anion Effect in Electrochemical CO2 Reduction: From Spectators to Orchestrators, JM Yoo and J Ingenmey and M Salanne and MR Lukatskaya, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 31768-31777 (2024). (DOI: 10.1021/jacs.4c10661) (abstract)
Optimizing Ni-Zr-Ti metallic glasses: Cluster design and molecular dynamics evaluation of glass forming ability, XY Wang and S Yu and N Chen and YJ Chao and XY Jiang and DC Yu, JOURNAL OF ALLOYS AND COMPOUNDS, 1009, 177007 (2024). (DOI: 10.1016/j.jallcom.2024.177007) (abstract)
Two-Dimensional TiS2 Nanosheet- and Conjugated Polymer Nanoparticle- Based Composites for Sensing Applications, D Yeniterzi and SC Cevher and SK Baglicakoglu and AD Ucar and MB Durukan and T Haciefendioglu and E Yildirim and A Cirpan and HE Unalan and S Soylemez, LANGMUIR, 40, 22960-22972 (2024). (DOI: 10.1021/acs.langmuir.4c03102) (abstract)
Modulating the rejuvenation in a Al75Mg25 metallic glass by multiple recovery annealing treatment, XL Li and CY Zhong and X Jin and DM Li and YQ Li and BA Sun and P Yu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 33, 4128-4136 (2024). (DOI: 10.1016/j.jmrt.2024.10.076) (abstract)
Water at Interfaces Investigated by Neural Network-Based Molecular Dynamics Simulation, RH Zheng and WZ Guan and SC Zhang and WM Wei, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 18082-18092 (2024). (DOI: 10.1021/acs.jpcc.4c04504) (abstract)
Mechanism of the β to ω phase transformation in shock compressed Zr-Nb alloys, HJ Li and L Zhao and XD Ding and HX Zong and T Lookman and J Sun, PHYSICAL REVIEW B, 110, 134105 (2024). (DOI: 10.1103/PhysRevB.110.134105) (abstract)
Mechanically Interlocked anDaisy Chain Adhesives with Simultaneously Enhanced Interfacial Adhesion and Cohesion, YM Wang and GQ Liu and J Zhao and ZM Zhang and H Zhang and Y Ding and XH Zhang and Z Liu and W Yu and XZ Yan, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 63, e202409705 (2024). (DOI: 10.1002/anie.202409705) (abstract)
Multi-Template-Guided Synthesis of High-Dimensional Molecular Assemblies for Humidity Gradient-Based Power Generators, B Li and XZ Duan and YZ Cui and T Li and XY Chen and QQ Liu and X Liu and YX Meng and WB Ren and LY Wang and S Liang and HY Zang, ANGEWANDTE CHEMIE- INTERNATIONAL EDITION, 63, e202408096 (2024). (DOI: 10.1002/anie.202408096) (abstract)
Long-term quality of survival after pediatric low-grade glioma, JM de Bont and AYN Schouten-van Meeteren, CHILDS NERVOUS SYSTEM, 40, 3341-3355 (2024). (DOI: 10.1007/s00381-024-06631-1) (abstract)
Elucidating Electrical Conductive Mechanisms for CaF2-SiO2-Al2O3-MgO Welding Fluxes in Liquid and Crystalline States, H Yuan and ZJ Wang and YY Zhang and ZS Li and C Wang, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 55, 5068-5079 (2024). (DOI: 10.1007/s11663-024-03309-6) (abstract)
Identification and classification of clusters of dipolar colloids in an external field, K Skipper and FJ Moore and CP Royall, JOURNAL OF CHEMICAL PHYSICS, 161, 144308 (2024). (DOI: 10.1063/5.0225759) (abstract)
Molecular dynamics study on the deformation mechanism of Cu-Zr/Al laminated composites, MD Wang and JP Zhang and AQ Wang and TT Liang and JP Xie, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 33, 3894-3900 (2024). (DOI: 10.1016/j.jmrt.2024.10.089) (abstract)
Plastic deformation of 001-oriented single-crystal iron under shock compression: Effects of void size, A Batoure and N Amadou and MAN Hassan and AM Hassane and I Adamou, JOURNAL OF APPLIED PHYSICS, 136, 145904 (2024). (DOI: 10.1063/5.0225248) (abstract)
Generalization of Biasing Particle Insertion and Deletion for Grand Canonical Monte Carlo Simulation, T Ikeda and A Nakayama, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 9364-9377 (2024). (DOI: 10.1021/acs.jctc.4c00755) (abstract)
Current Status of the MB-pol Data-Driven Many-Body Potential for Predictive Simulations of Water Across Different Phases, E Palos and EF Bull-Vulpe and XY Zhu and H Agnew and S Gupta and S Saha and F Paesani, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 9269-9289 (2024). (DOI: 10.1021/acs.jctc.4c01005) (abstract)
An ab initio approach to the Hugoniot, JS Wilkins and MIJ Probert, JOURNAL OF CHEMICAL PHYSICS, 161, 144113 (2024). (DOI: 10.1063/5.0229565) (abstract)
Topological comparison of flexible and semiflexible chains in polymer melts with θ-chains, MP Schmitt and S Wettermann and KC Daoulas and H Meyer and P Virnau, JOURNAL OF CHEMICAL PHYSICS, 161, 144904 (2024). (DOI: 10.1063/5.0228826) (abstract)
A theoretical study of thermal properties and structural evolution in binary carbonates phase change material: Machine learning-enhanced sampling strategy, HQ Tian and WG Zhang and CX Guo, JOURNAL OF CHEMICAL PHYSICS, 161, 144501 (2024). (DOI: 10.1063/5.0219401) (abstract)
Two-stage assembly of patchy ellipses: From bent-core particles to liquid crystal analogs, AK Singh and A Bupathy and J Thongam and E Bianchi and G Kahl and V Banerjee, JOURNAL OF CHEMICAL PHYSICS, 161, 144903 (2024). (DOI: 10.1063/5.0231865) (abstract)
Water vapor responsiveness of chitosan: An experimental and simulation analysis, A Murali and PBS Kumar and DK Satapathy, JOURNAL OF CHEMICAL PHYSICS, 161, 144901 (2024). (DOI: 10.1063/5.0226807) (abstract)
Bridging electronic and classical density-functional theory using universal machine-learned functional approximations, MM Kelley and J Quinton and K Fazel and N Karimitari and C Sutton and R Sundararaman, JOURNAL OF CHEMICAL PHYSICS, 161, 144101 (2024). (DOI: 10.1063/5.0223792) (abstract)
Classification of solid and liquid structures using a deep neural network unveils origin of dynamical heterogeneities in supercooled liquids, M Liu and N Oyama and T Kawasaki and H Mizuno, JOURNAL OF APPLIED PHYSICS, 136, 144702 (2024). (DOI: 10.1063/5.0229577) (abstract)
Influence of temperature gradients on helium diffusion and clustering in tungsten: A molecular dynamics study, JZ Fang and HQ Deng and WY Hu and N Gao and YG Tong and YL Hu and SJ Wang and KM Wang, FUSION ENGINEERING AND DESIGN, 208, 114687 (2024). (DOI: 10.1016/j.fusengdes.2024.114687) (abstract)
Nanostructure and dislocation interactions in refractory complex concentrated alloy: From chemical short-range order to nanoscale B2 precipitates, Y Yao and J Cappola and ZY Zhang and Q Zhu and WJ Cai and XX Yu and L Li, ACTA MATERIALIA, 281, 120457 (2024). (DOI: 10.1016/j.actamat.2024.120457) (abstract)
Effect of CuF2 on Li+ transport in amorphous PEO-based solid polymer electrolytes, SQ Guo and FQ Li and B Xu and DG Li, SOLID STATE COMMUNICATIONS, 394, 115722 (2024). (DOI: 10.1016/j.ssc.2024.115722) (abstract)
Effect of cryogenic thermal cycling treatment on the mechanical properties of FINEMET amorphous nanocrystalline alloy, YR Zhang and J Pang and QC Xiang and D Yang and YL Ren and XY Li and KQ Qiu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 916, 147369 (2024). (DOI: 10.1016/j.msea.2024.147369) (abstract)
Distinguish microphase-separated structures of diblock copolymers using local order parameters, F Takano and M Hiratsuka and KZ Takahashi, SCIENTIFIC REPORTS, 14, 23908 (2024). (DOI: 10.1038/s41598-024-74525-y) (abstract)
Comparative analysis of irradiation-stimulated hardening in the austenite and ferrite phases of F321 stainless steel, PD Lin and JF Nie and WD Cui and L He and SG Cui and YP Lu, ACTA MATERIALIA, 281, 120409 (2024). (DOI: 10.1016/j.actamat.2024.120409) (abstract)
Methane Adsorption and Transport in Tortuous Slit-like Nanochannels: A Molecular Simulation Study, J Wang and JX Tang and FY Chen, ACS OMEGA, 9, 43093-43105 (2024). (DOI: 10.1021/acsomega.4c06969) (abstract)
Lithium Localization by Anions in Argyrodite Solid Electrolytes from Machine-Learning-based Simulations, HJ Lee and H Kim and S Ji and K Choi and H Choi and W Lim and B Lee, ADVANCED ENERGY MATERIALS, 14 (2024). (DOI: 10.1002/aenm.202402396) (abstract)
Roles of kaolinite-oil-gas molecular interactions in hydrogen storage within depleted reservoirs, A Choudhary and TA Ho, CHEMICAL ENGINEERING JOURNAL, 499, 156452 (2024). (DOI: 10.1016/j.cej.2024.156452) (abstract)
Geometric effects on boiling heat transfer performance: A molecular dynamics study, DY Gao and ZY Sun and JY Han and ZW Liu and CR Zhao and HL Bo, INTERNATIONAL JOURNAL OF HEAT AND FLUID FLOW, 110, 109599 (2024). (DOI: 10.1016/j.ijheatfluidflow.2024.109599) (abstract)
Montmorillonite modification and chromate adsorption mechanisms of organo-montmorillonite: A multiscale study, XY Liu and W Yang and RP Chen, APPLIED CLAY SCIENCE, 261, 107592 (2024). (DOI: 10.1016/j.clay.2024.107592) (abstract)
Cooperative Polymer Dynamics at the Crossover between the Unentangled and the Entangled Regimes: Theoretical Predictions of Scattering and Linear Shear Relaxation for Polyethylene Melts, MG Guenza, MACROMOLECULES, 57, 9651-9667 (2024). (DOI: 10.1021/acs.macromol.4c01442) (abstract)
Thermal conductivity study of 2D Si4C8 materials by anharmonic phonon renormalization, P Gao and XH Chen and XW Yan and LX Zhang and X Meng and FQ Zhai and DL Guo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 27478-27485 (2024). (DOI: 10.1039/d4cp02583k) (abstract)
Self-assembly of amphiphilic homopolymers grafted onto spherical nanoparticles: complete embedded minimal surfaces and a machine learning algorithm for their recognition, DA Mitkovskiy and AA Lazutin and AL Talis and VV Vasilevskaya, SOFT MATTER, 20, 8385-8394 (2024). (DOI: 10.1039/d4sm00616j) (abstract)
Deuteration removes quantum dipolar defects from KDP crystals, BJ Yang and PC Xie and R Car, NPJ COMPUTATIONAL MATERIALS, 10, 241 (2024). (DOI: 10.1038/s41524-024-01431-2) (abstract)
Enhanced Machine Learning Molecular Simulations for optimization of flotation selectivity: A perspective paper, D Dell'Angelo and Y Foucaud and J Mesquita and J Lainé and H Turrer and M Badawi, MINERALS ENGINEERING, 218, 109016 (2024). (DOI: 10.1016/j.mineng.2024.109016) (abstract)
The performance prediction and mechanism study of doped DLC films by the combination of molecular dynamics and first-principles calculations, MH Hou and L Jia and RZ Kang and ZL Lu and GZ Ma and J Cui, DIAMOND AND RELATED MATERIALS, 149, 111644 (2024). (DOI: 10.1016/j.diamond.2024.111644) (abstract)
Origin of the yield stress anomaly in L12 2 intermetallics unveiled with physically informed machine-learning potentials, X Xu and X Zhang and E Bitzek and S Schmauder and B Grabowski, ACTA MATERIALIA, 281, 120423 (2024). (DOI: 10.1016/j.actamat.2024.120423) (abstract)
Moire flat bands and antiferroelectric domains in lattice relaxed twisted bilayer hexagonal boron nitride under perpendicular electric fields, FP Li and D Lee and N Leconte and S Javvaji and YD Kim and JL Jung, PHYSICAL REVIEW B, 110, 155419 (2024). (DOI: 10.1103/PhysRevB.110.155419) (abstract)
A Molecular Dynamics-Based Approach to Study the Effect of Covalently Bonded Modified Graphene on the Heat Transport Properties of Graphene/Natural Rubber Composite Material Interfaces, YQ Yan and YC Tao and CK Liang and ZX Liu and T Li and GM An, LANGMUIR, 40, 22037-22048 (2024). (DOI: 10.1021/acs.langmuir.4c02119) (abstract)
The surface diffusivity of nanoparticles physically adsorbed at a solid-liquid interface, T Singletary and N Iranmanesh and CE Colosqui, SOFT MATTER, 20, 8446-8454 (2024). (DOI: 10.1039/d4sm00992d) (abstract)
Enhancement of high-alumina glass and glass-ceramics through dual modification of Zn2+ and its mechanism, BB Ren and YX Liu and JN Yu and T Wang and H Jiang and C Dong and CR Xiong and N Wang and X Huang and HX Hao, JOURNAL OF MATERIALS CHEMISTRY A, 12, 29763-29775 (2024). (DOI: 10.1039/d4ta05150e) (abstract)
Creating a 3D Mesh in A-pose from a Single Image for Character Rigging, SH Lee and CK Liu, COMPUTER GRAPHICS FORUM, 43 (2024). (DOI: 10.1111/cgf.15177) (abstract)
Enhancing epoxy resin curing: Investigating the catalytic role of water as a trace impurity in dense crosslinked network formation using an advanced cat-GRRM/MC/MD Method1, YX Xi and H Fukuzawa and G Kikugawa and YB Zhao and Y Kawagoe and T Okabe and H Kishi and N Kishimoto, POLYMER, 313, 127675 (2024). (DOI: 10.1016/j.polymer.2024.127675) (abstract)
The hierarchical energy landscape of edge dislocation glide in refractory high-entropy alloys, F Zhao and WB Liu and Y Zhang and HL Duan, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 193, 105887 (2024). (DOI: 10.1016/j.jmps.2024.105887) (abstract)
Investigation on the material removal mechanism in ion implantation- assisted elliptical vibration cutting of hard and brittle material, JY Ke and JG Zhang and X Chen and CL Liu and G Long and H Sun and JF Xu, INTERNATIONAL JOURNAL OF MACHINE TOOLS & MANUFACTURE, 203, 104220 (2024). (DOI: 10.1016/j.ijmachtools.2024.104220) (abstract)
Investigating the mechanical and fracture behaviour of Ti-based nanocomposites reinforced with single and bi-crystalline hBN nanosheets, J Singh and R Kumar and R Sehgal, MATERIALS CHEMISTRY AND PHYSICS, 328, 130017 (2024). (DOI: 10.1016/j.matchemphys.2024.130017) (abstract)
Metal-Organic Frameworks through the Lens of Artificial Intelligence: A Comprehensive Review, K Neikha and A Puzari, LANGMUIR, 40, 21957-21975 (2024). (DOI: 10.1021/acs.langmuir.4c03126) (abstract)
Mechanistic Details of the Organizer-Assisted Nucleation of Gold Nanoparticles by the Turkevich Method, RP Pothukuchi and S Kumar and SN Punnathanam, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 17642-17650 (2024). (DOI: 10.1021/acs.jpcc.4c03537) (abstract)
Stretching vibration driven adiabatic transfer kinetics for photoexcited hole transfer from semiconductor to adsorbate, M Zhou and DM Chen and Y Liu and HF Wang, NATURE COMMUNICATIONS, 15, 8744 (2024). (DOI: 10.1038/s41467-024-52991-2) (abstract)
Quantum-accurate machine learning potentials for metal-organic frameworks using temperature driven active learning, A Sharma and S Sanvito, NPJ COMPUTATIONAL MATERIALS, 10, 237 (2024). (DOI: 10.1038/s41524-024-01427-y) (abstract)
Tunable Topological Wetting State of Water Droplets on Planar Surfaces: Closed-Loop Chemical Heterogeneity by Design, SX Wang and DD Lin and JS Francisco and XC Zeng and YR Gao, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 28748-28756 (2024). (DOI: 10.1021/jacs.4c07473) (abstract)
Cutting mechanism of reaction-bonded silicon carbide in laser-assisted ultra-precision machining, CL Liu and JY Ke and TF Yin and WS Yip and JG Zhang and S To and JF Xu, INTERNATIONAL JOURNAL OF MACHINE TOOLS & MANUFACTURE, 203, 104219 (2024). (DOI: 10.1016/j.ijmachtools.2024.104219) (abstract)
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Influence of grain boundary segregation on the deformation behavior of nanocrystalline Ni50Co50 solid solution alloys investigated by molecular dynamics simulations, R Liu and LY Cheng and L Chen and JF Li and LT Kong, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 33, 3029-3044 (2024). (DOI: 10.1016/j.jmrt.2024.10.036) (abstract)
Using the Novel Wolverine Optimization Algorithm for Solving Engineering Applications, T Hamadneh and B Batiha and O Alsayyed and F Werner and Z Monrazeri and M Dehghani and K Eguchi, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 141, 2253-2323 (2024). (DOI: 10.32604/cmes.2024.055171) (abstract)
Coarse-grained molecular dynamic model and wettability simulation of graphite materials, JY Nan and XB He and XH Qu and HD Guan, JOURNAL OF APPLIED PHYSICS, 136, 134301 (2024). (DOI: 10.1063/5.0221791) (abstract)
Orientation effects on shock-induced plastic deformation in FeNiCoCu high entropy alloy, PW Li and C Xu and Z Lang and RH Hu and MY Shao and ZX Wang and HP Liu and CM Liu, JOURNAL OF APPLIED PHYSICS, 136, 135902 (2024). (DOI: 10.1063/5.0231284) (abstract)
Pore collapse, shear bands, and hotspots using atomistics-consistent continuum models for RDX (1,3,5-trinitro-1,3,5-triazinane): Comparison with molecular dynamics calculations, J Herrin and G Tow and J Brennan and J Larentzos and CR Picu and HS Udaykumar, JOURNAL OF APPLIED PHYSICS, 136, 135901 (2024). (DOI: 10.1063/5.0232182) (abstract)
Adsorption of polyelectrolytes in the presence of varying dielectric discontinuity between solution and substrate, H Vahid and A Scacchi and M Sammalkorpi and T Ala-Nissila, JOURNAL OF CHEMICAL PHYSICS, 161, 134907 (2024). (DOI: 10.1063/5.0223124) (abstract)
A study on the role of construction methods of an edge dislocation on final arrangements of atoms via MD simulations, A Pourattar and MH Parsa and R Roumina, JOURNAL OF MATERIALS RESEARCH, 39, 3139-3154 (2024). (DOI: 10.1557/s43578-024-01451-0) (abstract)
Competing Phases of Iron at Earth's Core Conditions From Deep-Learning- Aided ab-initio Simulations, Z Li and S Scandolo, GEOPHYSICAL RESEARCH LETTERS, 51, e2024GL110357 (2024). (DOI: 10.1029/2024GL110357) (abstract)
Molecular Dynamics Study of the Role of Nanoparticle Assemblies on Polymer Nanocomposite Rheology, SR Kalghatgi and SK Kumar and E Mani, MACROMOLECULES, 57, 9555-9564 (2024). (DOI: 10.1021/acs.macromol.4c01560) (abstract)
Identifying Rare Events in Quantum Molecular Dynamics of Nanomaterials with Outlier Detection Indices, BP Wang and DY Liu and YF Wu and AS Vasenko and OV Prezhdo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 10384-10391 (2024). (DOI: 10.1021/acs.jpclett.4c02586) (abstract)
Chemically Transferable Electronic Coarse Graining for Polythiophenes, Z Yu and NE Jackson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 9116-9127 (2024). (DOI: 10.1021/acs.jctc.4c00804) (abstract)
Structure and transport properties of LiTFSI-based deep eutectic electrolytes from machine-learned interatomic potential simulations, O Shayestehpour and S Zahn, JOURNAL OF CHEMICAL PHYSICS, 161, 134505 (2024). (DOI: 10.1063/5.0232631) (abstract)
Simulation of lithium hydroxide decomposition using deep potential molecular dynamics, D Kussainova and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 161, 134506 (2024). (DOI: 10.1063/5.0230440) (abstract)
Reactive molecular dynamics of the fracture behavior in geopolymer: Crack angle effect, MX Fang and TF Wang and T Guo and P Shi and B Jiang and C Wang and YM Tu and G Sas, ENGINEERING FRACTURE MECHANICS, 311, 110521 (2024). (DOI: 10.1016/j.engfracmech.2024.110521) (abstract)
A highly transferable and efficient machine learning interatomic potentials study of α-Fe-C binary system, FS Meng and S Shinzato and SH Zhang and K Matsubara and JP Du and PJ Yu and WT Geng and S Ogata, ACTA MATERIALIA, 281, 120408 (2024). (DOI: 10.1016/j.actamat.2024.120408) (abstract)
Strongly correlated Hofstadter subbands in minimally twisted bilayer graphene, C Shen and YF Guan and D Pizzirani and ZK Zhou and P Barman and K Watanabe and T Taniguchi and S Wiedmann and OV Yazyev and M Banerjee, PHYSICAL REVIEW B, 110, L161402 (2024). (DOI: 10.1103/PhysRevB.110.L161402) (abstract)
Investigating fracture mechanisms in glassy polymers using coupled particle-continuum simulations, WY Zhao and Y Jain and F Müller-Plathe and P Steinmann and S Pfaller, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 193, 105884 (2024). (DOI: 10.1016/j.jmps.2024.105884) (abstract)
Size-dependent mechanical responses of twinned Nanocrystalline HfNbZrTi refractory high-entropy alloy, YH Wu and ZW Bai and GS Yan and WS Yu and SP Shen, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 125, 106885 (2024). (DOI: 10.1016/j.ijrmhm.2024.106885) (abstract)
Electric-field-induced structure and dynamics of an ethanol-water mixture in hydrophobic-hydrophilic nanochannels, A Ghosh and S Swain and AK Metya, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 26834-26841 (2024). (DOI: 10.1039/d4cp02993c) (abstract)
Development of a coarse-grained molecular dynamics model for poly(dimethyl-co-diphenyl)siloxane, WK Xian and A Maiti and AP Saab and Y Li, SOFT MATTER, 20, 8480-8492 (2024). (DOI: 10.1039/d4sm00875h) (abstract)
The effect of V element segregation on the mechanical properties of TC4 titanium alloy welded joint in heat treatment process, R Su and JQ Guo and HZ Li and H Chen, JOURNAL OF MATERIALS SCIENCE, 59, 18712-18733 (2024). (DOI: 10.1007/s10853-024-10278-3) (abstract)
Enhancing Ni oxidation reconstruction in Ni3Fe nanoalloy for efficient Electro-Oxidation of 5-Hydroxymethylfurfural, YZ Xiong and SC Hu and JC Jiang and YJ Liu and W Zhao and XL Ji and CZ Chen and MM Fan and K Wang, CHEMICAL ENGINEERING JOURNAL, 499, 156320 (2024). (DOI: 10.1016/j.cej.2024.156320) (abstract)
Enhanced high-temperature energy storage performances in polymer dielectrics by synergistically optimizing band-gap and polarization of dipolar glass, MZ Yang and WB Ren and ZH Jin and EX Xu and Y Shen, NATURE COMMUNICATIONS, 15, 8647 (2024). (DOI: 10.1038/s41467-024-52791-8) (abstract)
In-Situ TEM study of microstructural evolution in proton irradiated single crystal UO2 2 under high-temperature annealing, K Bawane and A Kamboj and MM Jin and M Minaruzzaman and M Alshannaq and K Rickert and JM Mann and F Teng and M Childs and L Shao and DH Hurley and YF Zhang and M Khafizov and B Kombaiah, ACTA MATERIALIA, 281, 120440 (2024). (DOI: 10.1016/j.actamat.2024.120440) (abstract)
Porous flexible molecular-based piezoelectric composite achieves milliwatt output power density, JQ Luo and HF Lu and YJ Nie and YH Zhou and CF Wang and ZX Zhang and DW Fu and Y Zhang, NATURE COMMUNICATIONS, 15, 8636 (2024). (DOI: 10.1038/s41467-024-53031-9) (abstract)
Incomplete charge transfer bestows significant sintering resistance for metal nanoparticles on two-dimensional graphyne, M Gan and JW Huang and XD Li and MP Li and ZY Zhang and Z Yang and CF Zhang and P Yang and XL Gan and C Lu and XC Yang and LF Fei and CS Huang, JOURNAL OF MATERIALS CHEMISTRY A, 12, 29174-29183 (2024). (DOI: 10.1039/d4ta05822d) (abstract)
MOFs with the Stability for Practical Gas Adsorption Applications Require New Design Rules, C Oh and A Nandy and SW Yue and HJ Kulik, ACS APPLIED MATERIALS & INTERFACES, 16, 55541-55554 (2024). (DOI: 10.1021/acsami.4c13250) (abstract)
Dissipative Self-Assembly of Patchy Particles under Nonequilibrium Drive: A Computational Study, S Nag and G Bisker, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 8844-8861 (2024). (DOI: 10.1021/acs.jctc.4c00856) (abstract)
Unveiling Charge Compensation Effects in Na2O-Al2O3-SiO2 Melts: Atomic- Scale Mechanisms and Implications for Fluidity from AIMD Simulations, LF Gao and XC Liu and J Bai and LX Kong and ZQ Bai and W Li, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 17756-17766 (2024). (DOI: 10.1021/acs.jpcc.4c05164) (abstract)
Hydrogen and vacancy concentrations in a-iron under high hydrogen gas pressure and external stress: A first-principles neural network simulation study, SH Zhang and SH Zhu and FS Meng and S Ogata, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 90, 246-256 (2024). (DOI: 10.1016/j.ijhydene.2024.09.378) (abstract)
Thermal pyrolysis behavior and mechanisms of kraft lignin using methane, H2, and H2O as reactive medium: A ReaxFF molecular dynamics simulation, Z Liang and KJ Li and CH Jiang and WM Zhan and YS Bu and JL Zhang and AN Conejo, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 90, 159-170 (2024). (DOI: 10.1016/j.ijhydene.2024.09.374) (abstract)
Operando tracking of ion population changes in the EDL electrode of a lithium-ion capacitor during its charge/discharge, A Parejo-Tovar and C Merlet and P Ratajczak and F Béguin, ENERGY STORAGE MATERIALS, 73, 103810 (2024). (DOI: 10.1016/j.ensm.2024.103810) (abstract)
Molecular dynamics simulations of thermomechanical properties of silicone-modified phenolic polymer, J Xiao and GD Fang and B Wang and CQ Hong and SH Meng, COMPOSITES SCIENCE AND TECHNOLOGY, 258, 110878 (2024). (DOI: 10.1016/j.compscitech.2024.110878) (abstract)
Molecular dynamics investigation on the mechanical properties of a novel 2D carbon allotrope: Planar net-τ nanoribbon, XW Zhang and SP Liu and PT Li, CHINESE JOURNAL OF PHYSICS, 92, 387-402 (2024). (DOI: 10.1016/j.cjph.2024.08.038) (abstract)
Underlying principles of Ge-induced early cluster-to-layer transition for ultrathin Ag layer formation on oxides, GQ Zhao and E Jeong and FQ Ji and SG Lee and SM Yu and JY Li and T Wang and W Chu and JH Yun, SURFACES AND INTERFACES, 54, 105208 (2024). (DOI: 10.1016/j.surfin.2024.105208) (abstract)
Self-diffusion in < 100 > symmetrical tilt grain boundaries in tungsten: Molecular dynamics simulation, ME Stupak and MG Urazaliev and VV Popov, MATERIALS LETTERS, 377, 137480 (2024). (DOI: 10.1016/j.matlet.2024.137480) (abstract)
Grain rotation mechanisms in nanocrystalline materials: Multiscale observations in Pt thin films, Y Tian and XG Gong and MJ Xu and CH Qiu and Y Han and YT Bi and LV Estrada and E Boltynjuk and H Hahn and J Han and DJ Srolovitz and XQ Pan, SCIENCE, 386, 49-54 (2024). (DOI: 10.1126/science.adk6384) (abstract)
Microscopic Thermo-Mechanical Properties and Phase Transition of Bulk Ice-Ih, PC Wei and WW Niu and C Yao and ZY He and YY Zheng and W Ma, INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, 48, 4491-4505 (2024). (DOI: 10.1002/nag.3856) (abstract)
Growth of two-dimensional covalent organic frameworks on substrates: insight from microsecond atomistic simulations, ZL Wang and H Du and AM Evans and XJ Ni and JL Bredas and HY Li, CHEMICAL SCIENCE, 15, 17629-17641 (2024). (DOI: 10.1039/d4sc05168h) (abstract)
Molecular Insights into the Topological Transition, Fracture, and Self- Healing Behavior of Vitrimer Composites with Exchangeable Interfaces, RB Ma and HY Wu and CL Li and XY Zhao and XL Li and LQ Zhang and YY Gao, MACROMOLECULES, 57, 9725-9736 (2024). (DOI: 10.1021/acs.macromol.4c01541) (abstract)
Temperature-Dependent Oxidation Behavior of Silicon Carbide Surface: Reactive Molecular Dynamics Simulations, Q Xie and X Liu and SG Zhou and L Zeng and B Dai and Q Xu and NA Ge, ACS APPLIED MATERIALS & INTERFACES, 16, 56376-56386 (2024). (DOI: 10.1021/acsami.4c12392) (abstract)
Insights into Thermal Conductivity at the MOF-Polymer Interface, P Vo and M Haranczyk, ACS APPLIED MATERIALS & INTERFACES, 16, 56221-56231 (2024). (DOI: 10.1021/acsami.4c08522) (abstract)
Tough Monolayer Silver Nanowire-Reinforced Double-Layer Graphene, YX Li and CJ Wei and SE Kooi and D Veysset and CR Guo and YX Gan and Y Zhuo and GD Chen and M Naraghi and KA Nelson and CL Wu, ACS APPLIED MATERIALS & INTERFACES, 16, 55899-55912 (2024). (DOI: 10.1021/acsami.4c04768) (abstract)
Investigation of thermal transport mechanism of silicone-modified phenolic matrix nanocomposites with different pyrolysis degrees, J Xiao and GD Fang and XQ Qin and B Wang and CQ Hong and SH Meng, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 183, 106793 (2024). (DOI: 10.1016/j.jaap.2024.106793) (abstract)
Hydrodynamic energy flux in a many-particle system, R Wani and M Verma and S Nirgudkar and S Tiwari, PHYSICS LETTERS A, 526, 129944 (2024). (DOI: 10.1016/j.physleta.2024.129944) (abstract)
Experimental and simulation-based engineering of calcium alginate self- healing asphalt capsules, YJ Lu and BY Cui and H Wang and R Hajj, CHEMICAL ENGINEERING JOURNAL, 499, 156212 (2024). (DOI: 10.1016/j.cej.2024.156212) (abstract)
Comparative analysis of ternary TiAlNb interatomic potentials: moment tensor vs. deep learning approaches, A Chandran and A Santhosh and C Pistidda and P Jerabek and RC Aydin and CJ Cyron, FRONTIERS IN MATERIALS, 11, 1466793 (2024). (DOI: 10.3389/fmats.2024.1466793) (abstract)
Atomistic analysis of nano He bubble evolution in Al: considering stress triaxiality and Lode parameter effects, WD Wu and JL Shao, ENGINEERING FRACTURE MECHANICS, 310, 110527 (2024). (DOI: 10.1016/j.engfracmech.2024.110527) (abstract)
Reactivity and stabilization mechanisms of AlH3 crystals coated with polyvinylidene difluoride, YR Zhang and HR Zhang and MH Yu and QL Yan, CRYSTENGCOMM, 26, 6208-6218 (2024). (DOI: 10.1039/d4ce00702f) (abstract)
Pyrolysis reaction mechanisms of nitroglycerin (NG) and 1,2,4-butanetriol trinitrate (BTTN) using the ReaxFF force field, Y Zhang and Z Mei and LC Zhou and J Ye and FC Hou and BC Chen and HL Su and J Sun and L Song, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1241, 114900 (2024). (DOI: 10.1016/j.comptc.2024.114900) (abstract)
Linear stability theory and molecular simulations of nanofilm dewetting with disjoining pressure, strong liquid-solid slip and thermal fluctuations, YX Zhang, JOURNAL OF FLUID MECHANICS, 996, A19 (2024). (DOI: 10.1017/jfm.2024.701) (abstract)
Development and Validation of Neural Network Potentials for Multicomponent Oxide Glasses, R Kayano and Y Inagaki and R Matsubara and K Ishida and T Ohkubo, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 17686-17702 (2024). (DOI: 10.1021/acs.jpcc.4c04604) (abstract)
Mechanistic Insights into the Evolution of Graphitic Carbon from Sulfur Containing Polar Aromatic Feedstock, MS Nahian and R Pritom and MM Islam, ACS APPLIED MATERIALS & INTERFACES, 16, 55478-55489 (2024). (DOI: 10.1021/acsami.4c12324) (abstract)
Theoretical evidence of H-He demixing under Jupiter and Saturn conditions, XJ Chang and B Chen and QY Zeng and H Wang and KG Chen and QC Tong and XX Yu and DD Kang and S Zhang and FY Guo and Y Hou and ZX Zhao and YS Yao and YM Ma and JY Dai, NATURE COMMUNICATIONS, 15, 8543 (2024). (DOI: 10.1038/s41467-024-52868-4) (abstract)
Atomistic insights into the reaction mechanism during the collision between Ni and Al nanoparticles in an oxygen environment, KX Zhu and YF Xie and JL Shao and PW Chen, POWDER TECHNOLOGY, 448, 120321 (2024). (DOI: 10.1016/j.powtec.2024.120321) (abstract)
Alloying mechanisms of binary immiscible systems based on tungsten- copper composite materials, K Wang and YT Guo and MW Lv and K Ni and ZM Wang and Y Huang, JOURNAL OF ALLOYS AND COMPOUNDS, 1008, 176758 (2024). (DOI: 10.1016/j.jallcom.2024.176758) (abstract)
Interactions between shuffle-set (001) dislocation and (111) twin boundary in nanotwinned diamond, HR Zhao and DX Zhou and Q Shen and P Wang and AM Nie and HT Wang, CARBON, 230, 119643 (2024). (DOI: 10.1016/j.carbon.2024.119643) (abstract)
H2 diffusion in cement nanopores and its implication for underground hydrogen storage, A Hubao and ZB Yang and YQ Chen and R Hu and CD Wood and QJ Kang and YF Chen, JOURNAL OF ENERGY STORAGE, 102, 113926 (2024). (DOI: 10.1016/j.est.2024.113926) (abstract)
The smallest electrochemical bubbles, ED Gadea and YAP Sirkin and V Molinero and DA Scherlis, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2406956121 (2024). (DOI: 10.1073/pnas.2406956121) (abstract)
Insights on the mechanical properties and failure mechanisms of calcium silicate hydrates based on deep-learning potential molecular dynamics, WH Li and CC Xiong and Y Zhou and WT Chen and YZZ Zheng and W Lin and JR Xing, CEMENT AND CONCRETE RESEARCH, 186, 107690 (2024). (DOI: 10.1016/j.cemconres.2024.107690) (abstract)
Nanoscale insights into NASH under high-velocity fluids erosion: A molecular dynamics study, YM Tu and B Jiang and T Guo and MX Fang and TF Wang and P Shi and C Wang and G Sas, JOURNAL OF BUILDING ENGINEERING, 94, 109830 (2024). (DOI: 10.1016/j.jobe.2024.109830) (abstract)
Long-Range MD Electrostatics Force Computation on FPGAs, S Bandara and A Ducimo and CS Wu and M Herbordt, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 35, 1690-1707 (2024). (DOI: 10.1109/TPDS.2024.3434347) (abstract)
Temperature-dependent electron-phonon coupling changes the damage cascades in neutron-irradiation molecular dynamics simulation in W, Y Shin and K Kang and B Lee, NUCLEAR FUSION, 64, 106001 (2024). (DOI: 10.1088/1741-4326/ad64e7) (abstract)
Effects of the Absence of Friction in Coarse-Grained Molecular Dynamics Simulations of Clay, S Bandera and T Morimoto and C O'Sullivan and P Tangney and S Angioletti-Uberti, INTERNATIONAL JOURNAL OF GEOMECHANICS, 24, 04024213 (2024). (DOI: 10.1061/IJGNAI.GMENG-9235) (abstract)
Microstructure, Mechanical Properties, and Wear Behavior of Dissimilar Metallic Coatings for Steel Discs of Butterfly Valves, J Lähdeniemi and JY Chen and T Teittinen and HK Yeddu, JOURNAL OF TRIBOLOGY-TRANSACTIONS OF THE ASME, 146, 101403 (2024). (DOI: 10.1115/1.4065659) (abstract)
Responsibility of small defects for the low radiation tolerance of coated conductors, R Unterrainer and D Gambino and F Semper and A Bodenseher and F Laviano and D Torsello and DX Fischer and M Eisterer, SUPERCONDUCTOR SCIENCE & TECHNOLOGY, 37, 105008 (2024). (DOI: 10.1088/1361-6668/ad70db) (abstract)
Atomistic simulations of incident dislocation interactions with nickel grain boundaries, DE Page and DT Fullwood and RH Wagoner and ER Homer, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 075006 (2024). (DOI: 10.1088/1361-651X/ad6eab) (abstract)
Molecular dynamics simulations of high-energy radiation damage in hcp- titanium considering electronic effects, XP Li and YM Qi and TW He and M Zhao and ML Feng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 075009 (2024). (DOI: 10.1088/1361-651X/ad747d) (abstract)
Structural design of two types of composites with high resistance to atomic oxygen attack based on polyimide matrices: a molecular dynamics simulation study, DH Wei and FL Zeng and JZ Cui, PHYSICA SCRIPTA, 99, 105405 (2024). (DOI: 10.1088/1402-4896/ad74b1) (abstract)
Effect of helium bubbles on the mobility of edge dislocations in copper, MT Hoang and N Mathew and DN Blaschke and S Fensin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 075011 (2024). (DOI: 10.1088/1361-651X/ad747e) (abstract)
Exploring Nano-Scale Scratching Induced Tribological Behavior of Graphene Engineered AlCoCrFeNi High-Entropy Alloy, S Barman and KK Gupta and S Dey, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 91, 101007 (2024). (DOI: 10.1115/1.4065839) (abstract)
Atomistic simulations of tensile properties and deformation mechanisms in a gradient nanostructured Al0.3CrFeCoNi high-entropy alloy, XP Liu and JH Yan, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 130, 724 (2024). (DOI: 10.1007/s00339-024-07855-3) (abstract)
Statistical analysis of Cu content effects on structural properties in CuZr metallic glasses, N Amigo, PHYSICA SCRIPTA, 99, 105999 (2024). (DOI: 10.1088/1402-4896/ad79c0) (abstract)
Negative thermal expansion coefficient and amorphization in defective 4H-SiC, CA Grome and Z Hossain, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 130, 750 (2024). (DOI: 10.1007/s00339-024-07809-9) (abstract)
Review of molecular dynamics simulations in laser-based micro/nano- fabrication, H Liu and WD Xie and Y Ding and K Chen and SW Wang and HD Huo and LJ Yang, NANOSCALE, 16 (2024). (DOI: 10.1039/d4nr03305a) (abstract)
Subtractive manufacturing of composite materials with robotic manipulators: a comprehensive review, V Le and M Tran and SL Ding, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 135, 81-117 (2024). (DOI: 10.1007/s00170-024-14427-5) (abstract)
Setting standards for data driven materials science, KT Butler and K Choudhary and G Csanyi and AM Ganose and SV Kalinin and D Morgan, NPJ COMPUTATIONAL MATERIALS, 10, 231 (2024). (DOI: 10.1038/s41524-024-01411-6) (abstract)
Influence of Density and Pressure on Glass Formation in the Kob- Andersen Model, QL Yuan and XL Xu and JF Douglas and WS Xu, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 9889-9904 (2024). (DOI: 10.1021/acs.jpcb.4c04721) (abstract)
Bipolar Membrane Capacitive Deionization for the Selective Capture of Lithium Ions from Brines and Conversion to Lithium Hydroxide, T Kulkarni and AM Al Dhamen and XL Zhang and CW Chiu and HR Zhang and FF Shi and R Kumar and CG Arges, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 171, 103502 (2024). (DOI: 10.1149/1945-7111/ad7a25) (abstract)
Abnormal indentation behavior of amorphous/crystalline dual-phase Mg alloys: A molecular dynamics simulation, Y Wang and HY Song, JOURNAL OF NON-CRYSTALLINE SOLIDS, 646, 123241 (2024). (DOI: 10.1016/j.jnoncrysol.2024.123241) (abstract)
Molecular dynamics analysis of the crossover phenomenon in supercritical carbon dioxide, SN Li and W Deng and SH He and KT Lau and DX Ji and X Zhang and JY Zhao, PHYSICS OF FLUIDS, 36, 104114 (2024). (DOI: 10.1063/5.0230492) (abstract)
Theoretical studies on intrinsic electron traps in amorphous tantalum pentoxide, L Li and XC Chen and G Zeng and GX Yang and XQ Liu, PHYSICS LETTERS A, 525, 129945 (2024). (DOI: 10.1016/j.physleta.2024.129945) (abstract)
Spool-Nematic Ordering of dsDNA and dsRNA under Confinement, JD Farrell and J Dobnikar and R Podgornik and T Curk, PHYSICAL REVIEW LETTERS, 133, 148101 (2024). (DOI: 10.1103/PhysRevLett.133.148101) (abstract)
Manipulating molecular orientation in vapor-deposited organic semiconductor glasses via in situ electric fields: a molecular dynamics study, M Rodriguez-López and M Gonzalez-Silveira and A Cappai and R Dettori and C Rodríguez-Tinoco and C Melis and L Colombo and J Rodríguez-Viejo, JOURNAL OF MATERIALS CHEMISTRY C, 12, 18111-18120 (2024). (DOI: 10.1039/d4tc03271c) (abstract)
ROS-mediated damage to the core domain of HIV integrase: A molecular dynamics simulation, CJ Pan and QY Chen and DF Liu and MM Ding and LL Zhang, AIP ADVANCES, 14, 105314 (2024). (DOI: 10.1063/5.0218059) (abstract)
Elasticity and acoustic velocities of δ-AlOOH at extreme conditions: A methodology assessment, CX Luo and Y Sun and RM Wentzcovitch, PHYSICAL REVIEW MATERIALS, 8, 103601 (2024). (DOI: 10.1103/PhysRevMaterials.8.103601) (abstract)
Molecular Dynamics Analysis of Multi-Factor Influences on Structural Defects in Deposited Mg-Matrix Zn Atom Films, Z Zhou and CY Ji and DY Hou and SY Jiang and YH Ouyang and F Dong and S Liu, MATERIALS, 17, 4700 (2024). (DOI: 10.3390/ma17194700) (abstract)
High-Temperature Mechanical-Conductive Behaviors of Proton-Conducting Ceramic Electrolytes in Solid Oxide Fuel Cells, SM Kang and PH Yao and ZH Pan and YH Jing and SY Liu and YX Zhou and JY Wang and Y Gao and Y Sun and YD Li and Z Zhong, MATERIALS, 17, 4689 (2024). (DOI: 10.3390/ma17194689) (abstract)
Self-Locking in Collapsed Carbon Nanotube Stacks via Molecular Dynamics, A Pedrielli and S Taioli and NM Pugno, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 25, 10635 (2024). (DOI: 10.3390/ijms251910635) (abstract)
Tangentially active polymers in cylindrical channels, J Martín-Roca and E Locatelli and V Bianco and P Malgaretti and C Valeriani, SCIPOST PHYSICS, 17, 107 (2024). (DOI: 10.21468/SciPostPhys.17.4.107) (abstract)
Propagation mechanism of E'-center and NBOHC in fused silica induced by gamma-ray irradiation, X Gao and YN Qi and Q Mu and Y Yan and P Zhou, OPTICAL MATERIALS EXPRESS, 14, 2472-2487 (2024). (DOI: 10.1364/OME.532462) (abstract)
On the Role of the Interlayer Interactions in Atomistic Simulations of Kaolinite Clay, Z Ható and T Kristóf, MOLECULES, 29, 4731 (2024). (DOI: 10.3390/molecules29194731) (abstract)
Evolution of Atomic-Level Interfacial Fracture Mechanics in Magnesium- Zinc Compounds Used for Bioresorbable Vascular Stents, Z Zhou and CY Ji and DY Hou and SY Jiang and YH Ouyang and F Dong and S Liu, MATERIALS, 17, 4734 (2024). (DOI: 10.3390/ma17194734) (abstract)
Molecular Dynamics Insights into Mechanical Stability, Elastic Properties, and Fracture Behavior of PHOTH-Graphene, Q Peng and G Chen and ZY Huang and X Chen and A Li and XT Cai and YQ Zhang and XJ Chen and ZW Hu, MATERIALS, 17, 4740 (2024). (DOI: 10.3390/ma17194740) (abstract)
Simulating solid-state battery cathode manufacturing via wet-processing with resolved active material geometries, D Weitze and FM Zanotto and DZ Dominguez and AA Franco, ENERGY STORAGE MATERIALS, 73, 103747 (2024). (DOI: 10.1016/j.ensm.2024.103747) (abstract)
Molecular Dynamics Simulation Study on the Shear Plasticizing Behavior of Linear Polyethylene under the Influence of Supercritical Carbon Dioxide Flow Field, WH Cui and RX Gu and HY Mi, ACTA POLYMERICA SINICA, 55, 1414-1429 (2024). (DOI: 10.11777/j.issn1000-3304.2024.24076) (abstract)
Local Strain Effects on Lattice Defect Dynamics and Interstitial Dislocation Loop Formation in Irradiated Tungsten-Molybdenum Alloys: A Molecular Dynamics Study, MM Alnairi and MJ Banisalman, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 25, 10777 (2024). (DOI: 10.3390/ijms251910777) (abstract)
Effect of residual stress and microstructure on mechanical properties of sputter-grown Cu/W nanomultilayers, G Lorenzin and FF Klimashin and J Yeom and Y Hu and J Michler and J Janczak-Rusch and V Turlo and C Cancellieri, APL MATERIALS, 12, 101109 (2024). (DOI: 10.1063/5.0226849) (abstract)
A molecular dynamics study on mechanical performance and deformation mechanisms in nanotwinned NiCo-based alloys with nano-precipitates under high temperatures, ZH Yu and HY Wang and LG Sun and ZH Li and LL Zhu, CHINESE PHYSICS B, 33, 116201 (2024). (DOI: 10.1088/1674-1056/ad6cca) (abstract)
Multiscale Modeling and Computer-Aided Design of Advanced Materials with Hierarchical Structure, EV Shilko and AI Dmitriev and RR Balokhonov and VA Romanova, PHYSICAL MESOMECHANICS, 27, 493-517 (2024). (DOI: 10.1134/S1029959924050011) (abstract)
Kinetics of Polyampholyte Dimerization: Influence of Charge Sequences, S Kim and NK Lee and Y Jung and A Johner, POLYMERS, 16, 2928 (2024). (DOI: 10.3390/polym16202928) (abstract)
Molecular Dynamic Simulations of the Physical Properties of Four Ionic Liquids, J Fan and YT Pan and ZQ Gao and HW Qu, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 25, 11217 (2024). (DOI: 10.3390/ijms252011217) (abstract)
Molecular Dynamics Simulations of Lubricant Supply in Porous Polyimide Bearing Retainers, WB Chen and C Wang and G Zhou and FB Liu and WZ Wang and PZ Zhu, LUBRICANTS, 12, 343 (2024). (DOI: 10.3390/lubricants12100343) (abstract)
Multiscale Simulation Study on the Spallation Characteristics of Ductile Metal Ta under High Strain Rate Impact, YT Wang and YZ Guo and S Li and YS Li and M Yang and WM Shi, CRYSTALS, 14, 833 (2024). (DOI: 10.3390/cryst14100833) (abstract)
The effects of pre-existing dislocations on the mechanical properties of iron, ZG Ding and QH Liu and JC Kan and YC Sun, AIP ADVANCES, 14, 105334 (2024). (DOI: 10.1063/5.0214386) (abstract)
Unraveling the Subsurface Damage and Material Removal Mechanism of Multi-Principal-Element Alloy FeCrNi Coatings During the Scratching Process, Y Chen and XB Liu and A Fu and J Peng, SYMMETRY-BASEL, 16, 1391 (2024). (DOI: 10.3390/sym16101391) (abstract)
Effect of charge inversion on the electrokinetic transport of nanoconfined multivalent ionic solutions, A Rojano and D Becerra and JH Walther and S Prakash and HA Zambrano, PHYSICS OF FLUIDS, 36, 102025 (2024). (DOI: 10.1063/5.0227719) (abstract)
Dynamic Evolution of Local Atomic Environments in a Cu66Zr34 Bulk Metallic Glass, LD Pereira and MB Tercini and A Zúñiga and RGD Veiga, METALS, 14, 1139 (2024). (DOI: 10.3390/met14101139) (abstract)
A Stealthiness Evaluation of Main Chain Carboxybetaine Polymer Modified into Liposome, M Najmina and S Kobayashi and R Shimazui and H Takata and M Shibata and K Ishibashi and H Kamizawa and A Kishimura and Y Shiota and D Ida and T Shimizu and T Ishida and Y Katayama and M Tanaka and T Mori, PHARMACEUTICS, 16, 1271 (2024). (DOI: 10.3390/pharmaceutics16101271) (abstract)
Effect of Mn element on shock response in CoCrFeNiMnx high entropy alloys, P Wen and CX Du and G Tao and GP Ding, CHINESE PHYSICS B, 33, 116103 (2024). (DOI: 10.1088/1674-1056/ad7fd0) (abstract)
Impacts of potential energy oscillations on the friction of graphene and BN lubricants, CY Wang and ZC Li and LY Wang and RJ Wang and C Tang, MATERIALS RESEARCH EXPRESS, 11, 105011 (2024). (DOI: 10.1088/2053-1591/ad8862) (abstract)
IsRNAcirc: 3D structure prediction of circular RNAs based on coarse- grained molecular dynamics simulation, HL Jiang and YL Xu and YG Tong and D Zhang and RH Zhou, PLOS COMPUTATIONAL BIOLOGY, 20, e1012293 (2024). (DOI: 10.1371/journal.pcbi.1012293) (abstract)
Structural and dynamical properties of two dimensional disordered metal chalcogenides AB (A = Zn, Cd; B = S, Se): A classical molecular dynamic study, HU Khan and F Inam and A Karim and AS Bhatti, JOURNAL OF NON- CRYSTALLINE SOLIDS, 646, 123236 (2024). (DOI: 10.1016/j.jnoncrysol.2024.123236) (abstract)
Insight into HTPB pyrolysis mechanism under high-temperature: A reactive molecular dynamics study, JQ Tian and H Zhu and RZ Li and GB Cai, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 183, 106789 (2024). (DOI: 10.1016/j.jaap.2024.106789) (abstract)
Neural Network Molecular Dynamics Study of Ultrafast Laser-Induced Melting of Copper Nanofilms, TY Gao and QY Zeng and B Chen and DD Kang and JY Dai, ACTA METALLURGICA SINICA, 60, 1439-1450 (2024). (DOI: 10.11900/0412.1961.2024.00143) (abstract)
Machine-Learning Force Fields for Metallic Materials: Phase Transformations and Deformations, ZS Li and L Zhao and HX Zong and XD Ding, ACTA METALLURGICA SINICA, 60, 1388-1404 (2024). (DOI: 10.11900/0412.1961.2024.00139) (abstract)
Progress on Materials Design and Multiscale Simulations for Phase- Change Memory, XY Shen and RX Chu and YH Jiang and W Zhang, ACTA METALLURGICA SINICA, 60, 1362-1378 (2024). (DOI: 10.11900/0412.1961.2024.00188) (abstract)
The support effect on the performance of a MOF-derived Co-based nano- catalyst in Fischer Tropsch synthesis, MS Yazd and S Motahari and MR Rahimpour and SF Moorjani and FS Bazghaleh, NANOSCALE, 16, 19422-19444 (2024). (DOI: 10.1039/d4nr02499k) (abstract)
The dual role of dissolution at a crack tip, MJ Zhao and WJ Gu and DH Warner, NPJ MATERIALS DEGRADATION, 8, 101 (2024). (DOI: 10.1038/s41529-024-00513-2) (abstract)
Gas-Phase Dynamics of Bundle Formation from High-Aspect-Ratio Carbon Nanotubes, RL Qiao and XY Qiu and A Boies, LANGMUIR, 40, 21460-21475 (2024). (DOI: 10.1021/acs.langmuir.4c02260) (abstract)
Fluctuation-driven dynamics of liquid nano-threads with external hydrodynamic perturbations, Z Zhang and CX Zhao and T Si, JOURNAL OF FLUID MECHANICS, 996, A29 (2024). (DOI: 10.1017/jfm.2024.739) (abstract)
Molecular Dynamics Study of the Formation of Porous Films by Room- Temperature Physical Vapor Deposition of Silica, NS Shcheblanov and C Léonard and QD To and ME Povarnitsyn and A Lemaître, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 17606-17618 (2024). (DOI: 10.1021/acs.jpcc.4c02198) (abstract)
A computational method for rapid analysis polymer structure and inverse design strategy (RAPSIDY), V Liao and T Myers and A Jayaraman, SOFT MATTER, 20, 8246-8259 (2024). (DOI: 10.1039/d4sm01037j) (abstract)
Influence of TiC particle size on microstructural evolution and fracture mechanism of TiC/Al-Cu composites, DH Zhao and ZB Xiao and XB Gao and JH Chen and ZJ Dai and SH Xiao, JOURNAL OF ALLOYS AND COMPOUNDS, 1008, 176763 (2024). (DOI: 10.1016/j.jallcom.2024.176763) (abstract)
Enhanced ductility via high-density nanoprecipitates driven by chemical supersaturation in a flash-heated precipitation-strengthened high- entropy alloy, LY Liu and Y Zhang and S Rogozhkin and A Klauz and CJ Li and JP Li and ZW Zhang, ACTA MATERIALIA, 281, 120434 (2024). (DOI: 10.1016/j.actamat.2024.120434) (abstract)
Robust flat bands in twisted trilayer graphene moiré quasicrystals, CY Hao and Z Zhan and PA Pantaleon and JQ He and YX Zhao and K Watanabe and T Taniguchi and F Guinea and L He, NATURE COMMUNICATIONS, 15, 8437 (2024). (DOI: 10.1038/s41467-024-52784-7) (abstract)
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Modeling solvation dynamics of transition metal redox ion through on- the-fly multi-objective Bayesian-optimized force field, YC Chen and QQ Huang and TH Liu and RG Yang and X Qian, JOURNAL OF CHEMICAL PHYSICS, 161, 124111 (2024). (DOI: 10.1063/5.0225520) (abstract)
Shape-dependent oxidation rates of nano-structured silver particles, D Chaparro and E Goudeli, JOURNAL OF CHEMICAL PHYSICS, 161, 124704 (2024). (DOI: 10.1063/5.0227329) (abstract)
Confined fluid dynamics in a viscoelastic, amorphous, and microporous medium: Study of a kerogen by molecular simulations and the generalized Langevin equation, K Ariskina and G Galliéro and A Obliger, JOURNAL OF CHEMICAL PHYSICS, 161, 124901 (2024). (DOI: 10.1063/5.0225299) (abstract)
Mechanical characterization of nanocrystalline Cu-Ag alloys subjected to shear deformation, N Amigo, MOLECULAR SIMULATION, 50, 1411-1419 (2024). (DOI: 10.1080/08927022.2024.2409197) (abstract)
Revealing the molecular structures of α-Al2O3(0001)-water interface by machine learning based computational vibrational spectroscopy, XL Du and WZ Shao and CL Bao and LF Zhang and J Cheng and FJ Tang, JOURNAL OF CHEMICAL PHYSICS, 161, 124702 (2024). (DOI: 10.1063/5.0230101) (abstract)
Partial Solvation of Lithium Ions Enhances Conductivity in a Nanophase- Separated Polymer Electrolyte, DL Vigil and BT Ferko and A Saumer and S Mecking and MJ Stevens and KI Winey and AL Frischknecht, CHEMISTRY OF MATERIALS, 36, 9970-9979 (2024). (DOI: 10.1021/acs.chemmater.4c02398) (abstract)
Integrating sheath and radiation-based acceleration using scaling coefficients for tailoring radiation dominant hybrid acceleration, HS Kumar and M Takahashi and Y Kuramitsu and N Ohnishi, SCIENTIFIC REPORTS, 14, 22531 (2024). (DOI: 10.1038/s41598-024-72623-5) (abstract)
Molecular dynamics simulation of mechanical properties of NiCo alloy under primary cascade damage, CS Liang and Z Tian and Q Zheng and J Wang and MS Fu and YB Ai and KJ Dong, VACUUM, 230, 113681 (2024). (DOI: 10.1016/j.vacuum.2024.113681) (abstract)
Size-dependent mechanical behaviors of cubic-phase yttria-stabilized zirconia, JH Chen and J Ke and JL Zhou and Z Zhong and J Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 1008, 176648 (2024). (DOI: 10.1016/j.jallcom.2024.176648) (abstract)
Correlation effect between the capillary flow and evaporation rate of water in a 2-D photothermal membrane, HJ Yu and L Liu and YQ Bao, DESALINATION, 592, 118156 (2024). (DOI: 10.1016/j.desal.2024.118156) (abstract)
The influence of intrinsic point defects on the electronic band structures and swelling behaviors of 4H-SiC, H Wang and J Zheng and ZF Yan and GB Wang and XK Liu and QJ Feng and JT Tian and X Liu and C Gao and B Tang and W Zhou, VACUUM, 230, 113680 (2024). (DOI: 10.1016/j.vacuum.2024.113680) (abstract)
All-atom molecular dynamics simulations showing the dynamics of small organic molecules in water-solvated polyelectrolyte brush layers, LA Smook and R Ishraaq and TS Akash and S de Beer and S Das, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 25557-25566 (2024). (DOI: 10.1039/d4cp02128b) (abstract)
Detonation performance and shock sensitivity of energetic material NTO with embedded small molecules: a deep neural network potential accelerated molecular dynamics study, CM Wang and JD Zhang and W Guo and RB Liu and YG Yao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 25543-25556 (2024). (DOI: 10.1039/d4cp02399d) (abstract)
Atomic-scale investigation on diffusion mechanism of immiscible Mo/Cu system under different temperatures and electric field, YQ Lu and XL Guo and WL Zhao and YM Wang and JL Du and CL Mao and M Li and PF Wang and L Zhang and JQ Tong, JOURNAL OF MATERIALS SCIENCE, 59, 18246-18262 (2024). (DOI: 10.1007/s10853-024-10257-8) (abstract)
An atomic insight into effect of grain boundary on diffusion behavior of Cu/Al dissimilar materials undergoing ultrasonic welding, JW Yang and CH Xie and J Zhang and ZY Ding and J Qiao, JOURNAL OF IRON AND STEEL RESEARCH INTERNATIONAL, 31, 2555-2567 (2024). (DOI: 10.1007/s42243-024-01349-5) (abstract)
Atomic Erosion Behavior and Influence Mechanism of (CoCrFeMn)1-x Ni x High-Entropy Alloy Coating on Fracturing Pump Valves During Stimulation Operation, YH Liu and JW Xie and BT Che, LANGMUIR, 40, 21301-21315 (2024). (DOI: 10.1021/acs.langmuir.4c03092) (abstract)
Uniaxial Tensile-Induced Phase Transition in Graphynes, KJ Kotoko and K Sodoga and Y Shaidu and N Seriani and S Borah and K Beltako, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 17058-17072 (2024). (DOI: 10.1021/acs.jpcc.4c01233) (abstract)
Local volume concentration, packing domains, and scaling properties of chromatin, MA Carignano and M Kroeger and LM Almassalha and V Agrawal and WS Li and EM Pujadas-Liwag and RJ Nap and V Backman and I Szleifer, ELIFE, 13, RP97604 (2024). (DOI: 10.7554/eLife.97604) (abstract)
Theoretical Studies for Improving the Dispersion of Carbon Nanotubes in Caprolactam Polymers by Enhancing the Intermolecular Interactions with Functionalization: Implications for Reinforced Polymer Composites, Z Fang and X Feng and XX Li and XY Tang and Y Xu and Y He and HF Li, ACS APPLIED NANO MATERIALS, 7, 22581-22591 (2024). (DOI: 10.1021/acsanm.4c03066) (abstract)
Molecular dynamics investigation of femtosecond laser ablation of Inconel 718 alloy, DH Yang and ZQ He and MY Zhang and Y Liu and L Li, JOURNAL OF MANUFACTURING PROCESSES, 131, 984-1000 (2024). (DOI: 10.1016/j.jmapro.2024.09.073) (abstract)
Effects of Ar ion bombardment on the structure and properties of β-quartz, CK Wang and XG Guo and DY Geng and KX Wang and S Gao, CERAMICS INTERNATIONAL, 50, 43264-43278 (2024). (DOI: 10.1016/j.ceramint.2024.08.181) (abstract)
Modified embedded-atom method interatomic potentials for the V-X (X= Cr, Fe) binary and CoCrFeNiTiV multinary alloys, AO Moghaddam and R Fereidonnejad and D Mikhailov and M Moaddeli and E Trofimov, CALPHAD- COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 87, 102753 (2024). (DOI: 10.1016/j.calphad.2024.102753) (abstract)
Predicting the properties of bitumen using machine learning models trained with force field atom types and molecular dynamics simulations, EI Assaf and XY Liu and P Lin and SS Ren and S Erkens, MATERIALS & DESIGN, 246, 113327 (2024). (DOI: 10.1016/j.matdes.2024.113327) (abstract)
The structural and electronic configuration of an amorphous silica surface, from its liquid to glassy state, LA Salas-Hernández and G Lopez-Laurrabaquio and JM Montejano-Carrizales and A Hernández-García and ME Fernández-García and EO Castrejón-González, JOURNAL OF NON- CRYSTALLINE SOLIDS, 646, 123235 (2024). (DOI: 10.1016/j.jnoncrysol.2024.123235) (abstract)
Atomistic simulations of oblique collisions between crystalline and amorphous SiC nanoparticles: Mechanisms of deformation and scaling coefficients of restitutions, KW Kayang and AN Volkov, CERAMICS INTERNATIONAL, 50, 40839-40861 (2024). (DOI: 10.1016/j.ceramint.2024.07.377) (abstract)
Insights into irradiation-affected structural evolution and mechanical behavior of amorphous carbon, YR Shi and QS Xia and MD Xie and Q Zhou and DP Hua and LQ Chai and T Shi and SJ Eder and HF Wang and P Wang and WM Liu, ACTA MATERIALIA, 281, 120424 (2024). (DOI: 10.1016/j.actamat.2024.120424) (abstract)
Enhanced thermal conductance at interfaces between gold and amorphous silicon and between gold and amorphous silica, J El Hajj and C Adessi and MD Feliciano and G Ledoux and S Merabia, PHYSICAL REVIEW B, 110, 115437 (2024). (DOI: 10.1103/PhysRevB.110.115437) (abstract)
Two state model for the ML-BOP potential, N Zorzi and A Neophytou and F Sciortino, MOLECULAR PHYSICS, 122 (2024). (DOI: 10.1080/00268976.2024.2407025) (abstract)
Atomistic investigation on the anisotropic elastic and plastic responses of nanotwinned metals, LG Sun and LY Jiao and ZJ Qin and LL Zhu and B Gan and DF Li, MECHANICS OF MATERIALS, 199, 105164 (2024). (DOI: 10.1016/j.mechmat.2024.105164) (abstract)
An atomistic and experimental approach to study the effect of water and nanofillers on the compressive strength of PEGDA hydrogels for cartilage replacement, R Kumar and A Tewari and A Parashar, MECHANICS OF MATERIALS, 199, 105161 (2024). (DOI: 10.1016/j.mechmat.2024.105161) (abstract)
Surfactant-mediated enhancement of liquid permeability in scots pine wood, RH Zhang and DR Cui and ZX Zhang and XQ Zhao and MC Zhang and ER Ma and JZ Cao, INDUSTRIAL CROPS AND PRODUCTS, 222, 119741 (2024). (DOI: 10.1016/j.indcrop.2024.119741) (abstract)
Recent advances in the integration of protein mechanics and machine learning, YL Chen and SW Chang, EXTREME MECHANICS LETTERS, 72, 102236 (2024). (DOI: 10.1016/j.eml.2024.102236) (abstract)
Structures and migrations of interfaces between β precipitates and α ′ matrix in a Ti-2.6 wt% Mo alloy, JY Zhang and YS Zhang and F Mompiou and WZ Zhang, ACTA MATERIALIA, 281, 120429 (2024). (DOI: 10.1016/j.actamat.2024.120429) (abstract)
Exploring carbon catenoids and their applications for encapsulation of carbon nanostructures, P Sripaturad and N Thamwattana and K Stevens and D Baowan, PLOS ONE, 19, e0310740 (2024). (DOI: 10.1371/journal.pone.0310740) (abstract)
Predicting long-term trends in physical properties from short-term molecular dynamics simulations using long short-term memory, K Noda and Y Shibuta, JOURNAL OF PHYSICS-CONDENSED MATTER, 36, 385902 (2024). (DOI: 10.1088/1361-648X/ad5821) (abstract)
Role of EDTA protonation in chelation-based removal of mercury ions from water, H Butovych and F Keshavarz and B Barbiellini and E Lähderanta and J Ilnytskyi and T Patsahan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 25402-25411 (2024). (DOI: 10.1039/d4cp02980a) (abstract)
Micro-ballistic response of thin film polymer grafted nanoparticle monolayers, S Pal and S Keten, SOFT MATTER, 20, 7926-7935 (2024). (DOI: 10.1039/d4sm00718b) (abstract)
Local Structure and Transport Characteristics of TiO2-FeO-Al2O3 System with Various FeO Contents Based on Molecular Dynamics Simulations, HL Fan and MC Yao and FZ Fu and J Hu and JH Lin and RX Wang and ZF Xu, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 55, 4650-4659 (2024). (DOI: 10.1007/s11663-024-03255-3) (abstract)
Molecular Simulations of Crazes in Glassy Polymers under Cyclic Loading, T Laschuetza and T Ge and T Seelig and J Rottler, MACROMOLECULES, 57, 10894-10902 (2024). (DOI: 10.1021/acs.macromol.4c01445) (abstract)
Electronic Structure Sensitivity to Hydration in Smectite Clays Unveiled by Near-Ambient Pressure X-ray Photoelectron Spectroscopy, A Boucly and F Rochet and H Tissot and Q Arnoux and JJ Gallet and F Bournel and S Carniato and E Dubois and L Michot and V Marry, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 17112-17123 (2024). (DOI: 10.1021/acs.jpcc.4c04072) (abstract)
Overcoming Sampling Issues and Improving Computational Efficiency in Collective-Variable-Based Enhanced-Sampling Simulations: A Tutorial, HH Fu and MC Zhou and C Chipot and WS Cai, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 9706-9713 (2024). (DOI: 10.1021/acs.jpcb.4c04857) (abstract)
Site Disorder Drives Cyanide Dynamics and Fast Ion Transport in Li6PS5CN, CE Ray and Y Yao and SL Galinat and B Addison and V Blum and AE Maughan, CHEMISTRY OF MATERIALS, 36, 9424-9441 (2024). (DOI: 10.1021/acs.chemmater.4c00979) (abstract)
Dynamic and equilibrate MD measurements of disjoining pressure according to its original definition, YY Shan and YQ Chen and ZY Du and H Wang, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 159, 108061 (2024). (DOI: 10.1016/j.icheatmasstransfer.2024.108061) (abstract)
Thermal stability of MDM and oxidative decomposition mechanism under the condition of air infiltration: A combined experimental, ReaxFF-MD and DFT study, W Yu and C Liu and XJ Ban and LY Xin and SK Wang, ENERGY, 310, 133253 (2024). (DOI: 10.1016/j.energy.2024.133253) (abstract)
The exchange dynamics of biomolecular condensates, YJ Zhang and AG Pyo and R Kliegman and YY Jiang and CP Brangwynne and HA Stone and NS Wingreen, ELIFE, 12, RP91680 (2024). (DOI: 10.7554/eLife.91680) (abstract)
Structure and mobility of rare earth ions in interlayer space of montmorillonite: a molecular dynamics study, CR Wang and YC Zhang and XD Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 26012-26021 (2024). (DOI: 10.1039/d4cp02692f) (abstract)
Segregation kinetics of miktoarm star polymers: A dissipative particle dynamics study, D Gogoi and S Puri and A Chauhan and A Singh, PHYSICAL REVIEW E, 110, 034504 (2024). (DOI: 10.1103/PhysRevE.110.034504) (abstract)
Preserving surface strain in nanocatalysts via morphology control, CQ Shi and ZH Cheng and A Leonardi and Y Yang and M Engel and MR Jones and YM Han, SCIENCE ADVANCES, 10, eadp3788 (2024). (DOI: 10.1126/sciadv.adp3788) (abstract)
On the stability of nanovoids in fcc metals and the influence of hydrogen, ML Dos Reis and Y Ferro and A Oudriss and X Feaugas, ACTA MATERIALIA, 280, 120400 (2024). (DOI: 10.1016/j.actamat.2024.120400) (abstract)
Size-dependent Curie temperature of Ni nanoparticles from spin-lattice dynamics simulations, G dos Santos and HM Urbassek and EM Bringa, SCIENTIFIC REPORTS, 14, 22012 (2024). (DOI: 10.1038/s41598-024-73129-w) (abstract)
Single Chain Polymer Condensates under External Force, L Haugk and H Merlitz and JU Sommer, MACROMOLECULES, 57, 9476-9488 (2024). (DOI: 10.1021/acs.macromol.4c01060) (abstract)
Smart Polymer Solution and Thermal Conductivity: How Important Is an Exact Polymer Conformation?, MM Chowdhury and R Cortes-Huerto and D Mukherji, MACROMOLECULES, 57, 9181-9188 (2024). (DOI: 10.1021/acs.macromol.4c01675) (abstract)
Influence of Polymer on Shock-Induced Pore Collapse: Hotspot Criticality through Reactive Molecular Dynamics, J Macatangay and CY Li and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 16619-16627 (2024). (DOI: 10.1021/acs.jpcc.4c02940) (abstract)
Mechanical degradations of Fe-C alloys induced by stress corrosion in supercritical CO2 environments: a study based on molecular dynamics simulation and machine learning, HH Cao and ZP Xiong and HX Guo and ZJ Lu and ZY Xu and LC Bai, JOURNAL OF MATERIALS SCIENCE (2024). (DOI: 10.1007/s10853-024-10188-4) (abstract)
Hydrogen Bond Network Shaping Proton Penetration Behavior across Two- Dimensional Nanoporous Materials, ZL Qiao and ZX Ying and X Zhou and KJ Feng and L Shi, ACS APPLIED MATERIALS & INTERFACES, 16, 54445-54455 (2024). (DOI: 10.1021/acsami.4c11275) (abstract)
Na vs. Li metal anodes for batteries: unraveling thermodynamic and electronic origins of voids and developing descriptors for artificial surface coatings, V Venturi and R Freitas and II Abate, JOURNAL OF MATERIALS CHEMISTRY A, 12 (2024). (DOI: 10.1039/d4ta00971a) (abstract)
Molecular dynamics simulation of friction in DLC films with different Cr doping levels, JX Wang and LJ Wang and H Chen and HY Wang, DIAMOND AND RELATED MATERIALS, 149, 111612 (2024). (DOI: 10.1016/j.diamond.2024.111612) (abstract)
Exploring the phase change and structure of carbon using a deep learning interatomic potential, K Chen and RY Yang and ZF Wang and WY Zhao and YM Xu and HJ Sun and C Zhang and SY Wang and KM Ho and CZ Wang and WS Su, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 25936-25945 (2024). (DOI: 10.1039/d4cp02781g) (abstract)
Self-consistent field theory and coarse-grained molecular dynamics simulations of pentablock copolymer melt phase behavior, SJ Park and T Myers and V Liao and A Jayaraman, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 9, 1235-1253 (2024). (DOI: 10.1039/d4me00138a) (abstract)
Plastic evolution and phase transition mechanisms in γ-TiAl nano polycrystal by a molecular dynamics simulation, LL Li and H Li and SL Li and LL Xu and XL Fan and JQ Shi, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 33, 1504-1511 (2024). (DOI: 10.1016/j.jmrt.2024.09.173) (abstract)
A free radical interlocking co-deposition strategy based on the oxidative pyrolysis mechanism of polyethylene terephthalate to achieve green energy recovery, WW Gu and TY Ma and XY Cui and XY Gu and J Sun and JP Xiong and R Wang and S Zhang, JOURNAL OF HAZARDOUS MATERIALS, 480, 135848 (2024). (DOI: 10.1016/j.jhazmat.2024.135848) (abstract)
Controlled released dynamics of methotrexate from chitosan-based capsules: A detailed energy landscape analysis, M Vishwakarma and D Bhandary, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 703, 135403 (2024). (DOI: 10.1016/j.colsurfa.2024.135403) (abstract)
Comparative assessment of the performance of density functionals and dispersion correction on different properties of dicationic ionic liquids - an ab initio molecular dynamics (AIMD) study, ZO Memar and M Moosavi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 26109-26128 (2024). (DOI: 10.1039/d4cp03177f) (abstract)
Numerical characterization of thermal transport in hexagonal tungsten disulfide (WS2) nanoribbons, A Ghosh and SS Ahmed and MSA Shawkat and S Subrina, NANOTECHNOLOGY, 35, 395708 (2024). (DOI: 10.1088/1361-6528/ad5a9f) (abstract)
Programming Hydrogen Bonds for Reversible Elastic-Plastic Phase Transition in a Conductive Stretchable Hydrogel Actuator with Rapid Ultra-High-Density Energy Conversion and Multiple Sensory Properties, P Guo and ZX Zhang and CN Qian and RF Wang and L Cheng and Y Tian and HP Wu and SZ Zhu and AP Liu, ADVANCED MATERIALS, 36 (2024). (DOI: 10.1002/adma.202410324) (abstract)
Physics-informed time-reversal equivariant neural network potential for magnetic materials, HY Yu and BY Liu and Y Zhong and LL Hong and JY Ji and CS Xu and XG Gong and HJ Xiang, PHYSICAL REVIEW B, 110, 104427 (2024). (DOI: 10.1103/PhysRevB.110.104427) (abstract)
Unveiling Strong Thin Film Confinement Effects on Semirigid Conjugated Polymers, HY Zhao and ZF Li and YF Wang and QA Hong and WJ Xia and YC Chiu and XD Gu, MACROMOLECULES, 57, 9121-9134 (2024). (DOI: 10.1021/acs.macromol.4c01500) (abstract)
Uncovering the Relationship between Metal Elements and Mechanical Stability for Metal-Organic Frameworks, I Lee and J Lee and M Kim and J Park and H Kim and S Lee and K Min, ACS APPLIED MATERIALS & INTERFACES, 16, 52162-52178 (2024). (DOI: 10.1021/acsami.4c07775) (abstract)
Uncovering the decomposition mechanism of nitrate ester plasticized polyether (NEPE): a neural network potential simulation, MJ Wen and JT Shi and XY Chang and JH Han and KH Pang and DP Chen and QZ Chu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 25719-25730 (2024). (DOI: 10.1039/d4cp02223h) (abstract)
Effect of pre-strain on hydrogen embrittlement of 7075 aluminum alloy and molecular dynamics simulation, YH Wang and JY Liu and ZR Wang and FS Du, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 88, 626-637 (2024). (DOI: 10.1016/j.ijhydene.2024.08.496) (abstract)
Comparison of different thermostat settings in the implicit solvent approach for nanoparticles through brush-decorated nanopores, CW Li and H Merlitz and JU Sommer, PHYSICAL REVIEW E, 110, 034503 (2024). (DOI: 10.1103/PhysRevE.110.034503) (abstract)
Unveiling the Role of Solvent in Solution Phase Chemical Reactions using Deep Potential-Based Enhanced Sampling Simulations, Anmol and T Karmakar, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 9932-9938 (2024). (DOI: 10.1021/acs.jpclett.4c02224) (abstract)
Size effect on the pyrolysis of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) nanoparticles: a ReaxFF molecular dynamics study, JL Guan and GC Dong and J Lv and LB Zhang and GC Yang and XN Huang and LH Tan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 26030-26036 (2024). (DOI: 10.1039/d4cp02687j) (abstract)
Exploring the structural feature of water, alcohols, and their binary mixtures with concrete atomic charge assignments in Dreiding forcefield, C Zhuang and HL Ji and AT Xu and MY Chai, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 133, 108863 (2024). (DOI: 10.1016/j.jmgm.2024.108863) (abstract)
From disorder to order: A dynamic approach to mesophase formation in soft sphere model, MVU Wassermann and ER Soulé and C Balbuena, JOURNAL OF CHEMICAL PHYSICS, 161, 114902 (2024). (DOI: 10.1063/5.0224154) (abstract)
Introductory Tutorials for Simulating Protein Dynamics with GROMACS, JA Lemkul, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 9418-9435 (2024). (DOI: 10.1021/acs.jpcb.4c04901) (abstract)
Thermal boundary conductance of metal-diamond interfaces predicted by machine learning interatomic potentials, KZ Adnan and MR Neupane and TL Feng, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 235, 126227 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.126227) (abstract)
Effects of variable electric field on crack growth of aluminum nanoplate: A molecular dynamics approach, B Zhang and KA Hammoodi and DA Fadhil and ZA Hanoon and DR Nayyef and S Salahshour and N Emami, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 159, 108091 (2024). (DOI: 10.1016/j.icheatmasstransfer.2024.108091) (abstract)
Structural mechanism of glass transition uncovered by unsupervised machine learning, ZY Yang and Q Miao and JK Dan and MT Liu and YJ Wang, ACTA MATERIALIA, 281, 120410 (2024). (DOI: 10.1016/j.actamat.2024.120410) (abstract)
A theoretical model considering the photochemical and photothermal behavior of arc radiation-induced gassing materials ablation, WD Cao and XW Li and CJ Luo and Q Wang and JN Yin and YF Zhang and T Zhuang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 57, 375201 (2024). (DOI: 10.1088/1361-6463/ad5601) (abstract)
Designing a Numerical Model of TiAlTaSiN-Based Coating System, AI Dmitriev and AY Nikonov and AS Volobuev and AR Sugurov, RUSSIAN PHYSICS JOURNAL, 67, 1434-1441 (2024). (DOI: 10.1007/s11182-024-03265-3) (abstract)
Development of Defect Structure in Shock Loaded Two-Phase Gradient Nanograined Fe95Ni05, AV Korchuganov and DS Kryzhevich and AS Grigoriev and OA Berezikov and KP Zolnikov, RUSSIAN PHYSICS JOURNAL, 67, 1414-1420 (2024). (DOI: 10.1007/s11182-024-03262-6) (abstract)
Nanofluidic Thermoelectric Transducer with Ultrahigh and Tunable Sensitivity, GB Li and X Peng and LF Yu and D Wang and H Zhao and Q Chen and JD Zhao and K Zhou and YH Xue, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 9863-9870 (2024). (DOI: 10.1021/acs.jpclett.4c02370) (abstract)
Adsorption of Sulfamethoxazole on Layered Double Hydroxides: Molecular Dynamics Modeling, P Shen and SJ Wei and ZW Ke and YC Li, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 16652-16661 (2024). (DOI: 10.1021/acs.jpcc.4c03109) (abstract)
Anomalous size effect of impact resistance in carbon nanotube film, W Zhang and KL Xiao and DM Hu and CG Huang and XQ Wu, MATERIALS TODAY ADVANCES, 24, 100528 (2024). (DOI: 10.1016/j.mtadv.2024.100528) (abstract)
Electric current-induced directional slip of dislocation and grain boundary ordering, DS Qian and JC Chen and H Luo and F Wang and L Hua, MATERIALS TODAY ADVANCES, 24, 100530 (2024). (DOI: 10.1016/j.mtadv.2024.100530) (abstract)
Intrinsic tensile brittleness of tilted grain boundaries and its shear toughening, J Meng and SY Peng and QH Fang and J Li and YJ Wei, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 193, 105869 (2024). (DOI: 10.1016/j.jmps.2024.105869) (abstract)
Improving dynamic mechanical properties and inhibiting adiabatic shear bands of the molybdenum single crystal by adding Nb element, ZC Li and BQ Jiao and WW Zhang and W Zhang and JF Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 33, 1176-1187 (2024). (DOI: 10.1016/j.jmrt.2024.09.082) (abstract)
Enhancing the emulsification and demulsification efficiency of switchable surfactants through molecular dynamics simulation: The roles of surfactant concentration, salinity, and structure, M Ahmadi and QF Hou and YY Wang and ZX Chen, CHEMICAL ENGINEERING RESEARCH & DESIGN, 210, 513-530 (2024). (DOI: 10.1016/j.cherd.2024.09.018) (abstract)
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed, W Hwang and SL Austin and A Blondel and ED Boittier and S Boresch and M Buck and J Buckner and A Caflisch and HT Chang and X Cheng and YK Choi and JW Chu and MF Crowley and Q Cui and A Damjanovic and YQ Deng and M Devereux and XQ Ding and MF Feig and JL Gao and DR Glowacki and JE Gonzales and MB Hamaneh and ED Harder and RL Hayes and J Huang and YD Huang and PS Hudson and W Im and SM Islam and W Jiang and MR Jones and S Käser and FL Kearns and NR Kern and JB Klauda and T Lazaridis and J Lee and JA Lemkul and XR Liu and Y Luo and AD Jr MacKerell and DT Major and M Meuwly and K Nam and L Nilsson and V Ovchinnikov and E Paci and S Park and RW Pastor and AR Pittman and CB Post and S Prasad and JZ Pu and YF Qi and T Rathinavelan and DR Roe and B Roux and CN Rowley and JA Shen and AC Simmonett and AJ Sodt and K Töpfer and M Upadhyay and A van der Vaart and LI Vazquez-Salazar and RM Venable and LC Warrensford and HL Woodcock and YJ Wu and CL Brooks and BR III Brooks and M Karplus, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 9976-10042 (2024). (DOI: 10.1021/acs.jpcb.4c04100) (abstract)
Two-dimensional crystalline platinum oxide, J Cai and LY Wei and J Liu and CW Xue and ZX Chen and YX Hu and YJ Zang and MX Wang and WJ Shi and T Qin and H Zhang and LW Chen and X Liu and MG Willinger and PJ Hu and KH Liu and B Yang and ZK Liu and Z Liu and ZJ Wang, NATURE MATERIALS, 23 (2024). (DOI: 10.1038/s41563-024-02002-y) (abstract)
Monitoring of Isothermal Crystallization and Time-Temperature Transformation of Amorphous Felodipine: The Time-Domain Nuclear Magnetic Resonance Method, A Pajzderska and MA Gonzalez and M Jarek and J Wasicki, AAPS PHARMSCITECH, 25, 219 (2024). (DOI: 10.1208/s12249-024-02919-2) (abstract)
Unveiling metal mobility in a liquid Cu-Ga catalyst for ammonia synthesis, K Zuraiqi and YC Jin and CJ Parker and J Meilak and N Meftahi and AJ Christofferson and SP Russo and MJS Spencer and HY Zhu and LZ Wang and J Huang and RK Hocking and K Chiang and S Sarina and T Daeneke, NATURE CATALYSIS, 7, 1044-1052 (2024). (DOI: 10.1038/s41929-024-01219-z) (abstract)
Repetitive Rolling of Triptycene-Based Molecules on Cu Surfaces, M Konuk and M Madran and MT Uysal and D Beser and AS Özen and Z Akdeniz and S Durukanoglu, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 27014-27021 (2024). (DOI: 10.1021/jacs.4c08652) (abstract)
Na Vacancy-Driven Phase Transformation and Fast Ion Conduction in W-Doped Na3SbS4 from Machine Learning Force Fields, J Klarbring and A Walsh, CHEMISTRY OF MATERIALS, 36, 9406-9413 (2024). (DOI: 10.1021/acs.chemmater.4c00936) (abstract)
Development of the CO2 Adsorption Model on Porous Adsorbent Materials Using Machine Learning Algorithms, H Mashhadimoslem and MA Abdol and K Zanganeh and A Shafeen and AA AlHammadi and M Kamkar and A Elkamel, ACS APPLIED ENERGY MATERIALS, 7, 8596-8609 (2024). (DOI: 10.1021/acsaem.4c01465) (abstract)
The effect of alkyl chain on the corrosion inhibition of benzyldimethylammonium chloride in acidic environments, HH Zhu and LC Peng and SQ Zhang and ZX Xu and B Shang and N Lu and JD Chen and WP Li, JOURNAL OF MOLECULAR LIQUIDS, 413, 126051 (2024). (DOI: 10.1016/j.molliq.2024.126051) (abstract)
Excessive local heat flux at resonant interfacial layers, WT Chen and G Nagayama, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 235, 126228 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.126228) (abstract)
Crack-tip cleavage/dislocation emission competition behaviors/ mechanisms in magnesium: ALEFM prediction and atomic simulation, JP Ma and L Yuan and YY Zong and MY Zheng and DB Shan and B Guo, INTERNATIONAL JOURNAL OF PLASTICITY, 182, 104134 (2024). (DOI: 10.1016/j.ijplas.2024.104134) (abstract)
Radial gradient characteristics formed by the interstitial space of MWCNT yarn owing to twisting, B Goh and J Choi, CARBON, 230, 119642 (2024). (DOI: 10.1016/j.carbon.2024.119642) (abstract)
Symmetric effect on electrical double-layer characteristics and molecular assembly interplay in imidazolium-based Ionic liquid electrolytes in supercapacitor models, M Armstrong and N Chiangraeng and M Jitvisate and S Rimjaem and K Tashiro and P Nimmanpipug, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 25808-25818 (2024). (DOI: 10.1039/d4cp03017f) (abstract)
Reactive molecular dynamics simulations on the hotspot formation and pyrolysis mechanisms of the TNBI/TANPDO cocrystal: effects of defects with different nano-void sizes, ZJ Sun and JC Ji and WH Zhu, CRYSTENGCOMM, 26, 5941-5952 (2024). (DOI: 10.1039/d4ce00799a) (abstract)
FDA_CPR: An efficient improved flow direction algorithm with cellular topological structure, potential energy concept and rockfall strategy, HR Chen and YK Wang and ZF Li, AIN SHAMS ENGINEERING JOURNAL, 15, 102978 (2024). (DOI: 10.1016/j.asej.2024.102978) (abstract)
Design of novel high entropy alloys based on the end-of-life recycling rate and element lifetime for cryogenic applications, M Bahramyan and RT Mousavian and G Perumal and GR Griffin and YRA Pradana and JG Carton and DJ Browne and D Brabazon, MATERIALS & DESIGN, 246, 113316 (2024). (DOI: 10.1016/j.matdes.2024.113316) (abstract)
Vacancy-Induced Tunable Kondo Effect in Twisted Bilayer Graphene, YQ Chang and JJ Yi and AK Wu and FB Kugler and EY Andrei and D Vanderbilt and G Kotliar and JH Pixley, PHYSICAL REVIEW LETTERS, 133, 126503 (2024). (DOI: 10.1103/PhysRevLett.133.126503) (abstract)
Ultralow Lattice Thermal Conductivity and Large Glass-Like Contribution in Cs3Bi2I6Cl3: Rattling Atoms and p-Band Electrons Driven Dynamic Rotation, Y Wu and JL Ji and YM Ding and J Yang and LJ Zhou, ADVANCED SCIENCE, 11 (2024). (DOI: 10.1002/advs.202406380) (abstract)
Central Role of Filler-Polymer Interplay in Nonlinear Reinforcement of Elastomeric Nanocomposites, P Kawak and H Bhapkar and DS Simmons, MACROMOLECULES, 57, 9466-9475 (2024). (DOI: 10.1021/acs.macromol.4c00489) (abstract)
Effect of lattice relaxation on electronic spectra of helically twisted trilayer graphene: large-scale atomistic simulation approach, J Jang, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 85, 727-736 (2024). (DOI: 10.1007/s40042-024-01177-6) (abstract)
Thermal Transport and Thermal Polarization of Water in the Supercooled Regime, GS Zhao and F Bresme, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 9774-9779 (2024). (DOI: 10.1021/acs.jpclett.4c02131) (abstract)
TAMie Force Field for Alkanethiols: Multifidelity Gaussian Processes for Dealing with Scarce Experimental Data, M Fleck and S Darouich and N Hansen and J Gross, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 9544-9552 (2024). (DOI: 10.1021/acs.jpcb.4c04456) (abstract)
Diblock Rings as Topological Adhesives at Immiscible Polymer Interfaces, A Wijesekera and DL Vigil and GS Grest and ST Zhang and T Ge, ACS MACRO LETTERS, 13, 1311-1317 (2024). (DOI: 10.1021/acsmacrolett.4c00446) (abstract)
Molecular insights into CO2 enhanced hydrocarbon recovery and its sequestration in multiscale shale reservoirs, FX Chen and YW Wang and R Bi and YW Pan and M Wang, CHEMICAL ENGINEERING JOURNAL, 498, 155913 (2024). (DOI: 10.1016/j.cej.2024.155913) (abstract)
Modeling hyperbranched polymer formation via ATRP using dissipative particle dynamics, S Biswas and Y Liu and VV Yashin and TC Lin and K Kapil and T Kowalewski and K Matyjaszewski and AC Balazs, POLYMER, 312, 127620 (2024). (DOI: 10.1016/j.polymer.2024.127620) (abstract)
Viscosity and structure correlation mechanism of Fe-Cr-C melt based on MD simulation, YJ Zhang and KX Jiao and JL Zhang and XY Fan and SC Gao, JOURNAL OF MOLECULAR LIQUIDS, 413, 125903 (2024). (DOI: 10.1016/j.molliq.2024.125903) (abstract)
Thermochromic polymer blends, SK Saju and AB Puthirath and SC Wang and T Tsafack and LK Beagle and A Baydin and N Chakingal and N Komatsu and F Tay and A Sharma and R Sreenivasan and J Kono and R Vajtai and NR Glavin and Y Long and PM Ajayan, JOULE, 8 (2024). (DOI: 10.1016/j.joule.2024.07.020) (abstract)
Mechanistic insights into the pyrolysis of pine resin sludge based on experiments and ReaxFF-MD simulation: High-value bio-oil production, nitrogen conversion, kinetics and environmental risk assessment, HR Mo and XP Chen and HQ Chang and YJ Wu and JZ Liang and XJ Wei and LL Wang, INDUSTRIAL CROPS AND PRODUCTS, 222, 119618 (2024). (DOI: 10.1016/j.indcrop.2024.119618) (abstract)
Deep-learning-assisted insights into molecular transport in heterogeneous electrolyte films on electrodes, LH Fan and RW Zuo and YM Zhou and AX Ran and X Li and Q Du and K Jiao, CELL REPORTS PHYSICAL SCIENCE, 5, 102196 (2024). (DOI: 10.1016/j.xcrp.2024.102196) (abstract)
Reactive force-field simulation and experimental validation of cyclic defects in silicon anodes for lithium-ion batteries, XL Chen and BW Tan and N Liu and K Zhang, CELL REPORTS PHYSICAL SCIENCE, 5, 102148 (2024). (DOI: 10.1016/j.xcrp.2024.102148) (abstract)
How Dynamics Changes Ammonia Cracking on Iron Surfaces, S Perego and L Bonati and S Tripathi and M Parrinello, ACS CATALYSIS, 14, 14652-14664 (2024). (DOI: 10.1021/acscatal.4c01920) (abstract)
The role of the water contact layer on hydration and transport at solid/liquid interfaces, J Gäding and V Della Balda and J Lan and J Konrad and M Iannuzzi and RH Meissner and G Tocci, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, 2407877121 (2024). (DOI: 10.1073/pnas.2407877121) (abstract)
Using Active Learning to Rapidly Develop Machine Learned Diffusion Coefficients of CO2 Conversion Reagents in Metal-Organic Frameworks, CJ Leverant and J Cooper and DFS Gallis and JA Harvey, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 16250-16257 (2024). (DOI: 10.1021/acs.jpcc.4c04660) (abstract)
Oxidation of Tungsten at Room Temperature Irradiated by Oxygen Plasma, M Sharkass and S Dwivedi and YK Shin and M Nieto-Perez and ACT van Duin and PS Krstic, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 16120-16132 (2024). (DOI: 10.1021/acs.jpcc.4c03664) (abstract)
A molecular dynamics study of the effects of silane and cellulose nanocrystals at a glass fiber and epoxy interphase, E Haque and K Kalaitzidou and XW Wu, CELLULOSE, 31, 11243-11258 (2024). (DOI: 10.1007/s10570-024-06170-7) (abstract)
Impact of TiO2 at the Grain Boundaries in Lithium Lanthanum Titanate Solid Electrolytes, JCM Madrid and A Jonderian and E McCalla and KK Ghuman, ACS APPLIED ENERGY MATERIALS, 7, 8342-8355 (2024). (DOI: 10.1021/acsaem.4c00883) (abstract)
A coarse-grained approach to modeling gas transport in swelling porous media, J Wu and YX Gan and PY Huang and LM Shen, INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES, 183, 105918 (2024). (DOI: 10.1016/j.ijrmms.2024.105918) (abstract)
Effect of wall wettability coupled nanostructure on fluid molecular ordering near wall and flow heat transfer in asymmetric nanochannels, SY Qin and ZX Chen and WG Li and A Ma and LY Xie, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 159, 108070 (2024). (DOI: 10.1016/j.icheatmasstransfer.2024.108070) (abstract)
Machine-learning-assisted deciphering of microstructural effects on ionic transport in composite materials: A case study of Li7La3Zr2O12-LiCoO2, LS Feng and B Wang and K Kim and LF Wan and BC Wood and TW Heo, ENERGY STORAGE MATERIALS, 73, 103776 (2024). (DOI: 10.1016/j.ensm.2024.103776) (abstract)
MolPlay: Democratizing Interactive Molecular Simulations and Analyses with a Portable, Turnkey Platform, M Baaden, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 9132-9142 (2024). (DOI: 10.1021/acs.jpcb.4c04712) (abstract)
Phonon linewidths in twisted bilayer graphene near the magic angle, S Mandal and I Maity and HR Krishnamurthy and M Jain, PHYSICAL REVIEW B, 110, 125421 (2024). (DOI: 10.1103/PhysRevB.110.125421) (abstract)
Deformation dynamics of nanopores upon water imbibition, J Sanchez and L Dammann and L Gallardo and ZQ Li and M Fröba and RH Meissner and HA Stone and P Huber, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2318386121 (2024). (DOI: 10.1073/pnas.2318386121) (abstract)
Nanoporous amorphous carbon nanopillars with lightweight, ultrahigh strength, large fracture strain, and high damping capability, ZY Li and A Bhardwaj and JL He and WX Zhang and TT Tran and Y Li and A Mcclung and S Nuguri and JJ Watkins and SW Lee, NATURE COMMUNICATIONS, 15, 8151 (2024). (DOI: 10.1038/s41467-024-52359-6) (abstract)
Revealing hidden medium-range order in silicate glass formers using many-body correlation functions, Z Zhang and W Kob, PHYSICAL REVIEW B, 110, 104203 (2024). (DOI: 10.1103/PhysRevB.110.104203) (abstract)
Quantitative insights into the mechanism of proton conduction and selectivity for the human voltage- gated proton channel Hv1, Y Liu and CH Li and A Freites and DJ Tobias and GA Voth, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2407479121 (2024). (DOI: 10.1073/pnas.2407479121) (abstract)
Dynamics and Structure of Unentangled Associative Polymers, JS Xia and MO de la Cruz, MACROMOLECULES, 57, 8793-8802 (2024). (DOI: 10.1021/acs.macromol.4c01235) (abstract)
Molecular dynamics investigation of rotation-assisted grinding process for GaN with layered heterostructure of the Wurtzite/Zinc-blende, FH Ren and WJ Yan and LX Li and TH Gao and H He and YH Wang and GY Liu, JOURNAL OF MATERIALS SCIENCE, 59, 17096-17114 (2024). (DOI: 10.1007/s10853-024-10201-w) (abstract)
Machine Learning a Simple Interpretable Short-Range Potential for Silica, A Koneru and H Chan and S Manna and S Banik and V Molinero and SKRS Sankaranarayanan, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 8665-8674 (2024). (DOI: 10.1021/acs.jctc.4c00639) (abstract)
Density of the Subcritical Adsorbate on Gold Surfaces: A Generic Empirical Model, M Sekulla and L Bernardini and S Werth and M Kohns and M Richter, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 63, 16907-16914 (2024). (DOI: 10.1021/acs.iecr.4c02005) (abstract)
Intrinsic Ferroelectric Switching in Two-Dimensional α-In2Se3, LY Bai and CM Ke and ZS Luo and TY Zhu and L You and S Liu, ACS NANO, 18, 26103-26114 (2024). (DOI: 10.1021/acsnano.4c06619) (abstract)
High-Pressure CO2 and CH4 Transport in Smooth Crystalline Silica Mesopores: A Molecular Dynamics Study, L Duan and ZH Jin, ACS APPLIED MATERIALS & INTERFACES, 16, 51608-51617 (2024). (DOI: 10.1021/acsami.4c06737) (abstract)
Understanding the effects of mineralization and structure on the mechanical properties of tendon-bone insertion using mesoscale computational modeling, ZK Yang and D Gordon and YT Chen and H Li and YR Wu and ZX Meng, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 160, 106735 (2024). (DOI: 10.1016/j.jmbbm.2024.106735) (abstract)
Elucidating the Hydrolysis and Polymerization Reactions of Al3+-Solvated Molecules by Reactive Molecular Dynamics Simulation, F Liu and Q Zhao and YG Xia and XL Jiao and DR Chen, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 124, e27483 (2024). (DOI: 10.1002/qua.27483) (abstract)
Atomistic simulations to reveal HIP-bonding mechanisms of Al6061/Al6061, A Roy and R Kalsar and M Song and VV Joshi, ACTA MATERIALIA, 281, 120402 (2024). (DOI: 10.1016/j.actamat.2024.120402) (abstract)
Structure and migration of heavily irradiated grain boundaries and dislocations in Ni in the athermal limit, I Chesser and PM Derlet and A Mishra and S Paguaga and N Mathew and K Dang and BP Uberuaga and A Hunter and S Fensin, PHYSICAL REVIEW MATERIALS, 8, 093606 (2024). (DOI: 10.1103/PhysRevMaterials.8.093606) (abstract)
Anisotropic mechanical behavior of cesium tin iodide perovskite subjected to uniaxial tension, AA Cheenady and K Rajan, PHYSICAL REVIEW MATERIALS, 8, 093607 (2024). (DOI: 10.1103/PhysRevMaterials.8.093607) (abstract)
Ferroelastic ionic organic crystals that self-heal to 95%, MB Al- Handawi and P Commins and AS Dalaq and PA Santos-Florez and S Polavaram and P Didier and DP Karothu and Q Zhu and M Daqaq and L Li and P Naumov, NATURE COMMUNICATIONS, 15, 8095 (2024). (DOI: 10.1038/s41467-024-51625-x) (abstract)
Phase field modeling for atoms, K Masuda and AM Rappe, PHYSICAL REVIEW B, 110, 104107 (2024). (DOI: 10.1103/PhysRevB.110.104107) (abstract)
Atomistic insight into laser shock peening response of α-titanium: an experimentally verified simulation study, RJ Sun and ZL Chen and QL Li and XT Zhang and RZ Li, ACTA MATERIALIA, 281, 120359 (2024). (DOI: 10.1016/j.actamat.2024.120359) (abstract)
Self-propelled directed transport of C60 fullerene on the surface of the cone-shaped carbon nanotubes, M Vaezi and HN Pishkenari, SCIENTIFIC REPORTS, 14, 21630 (2024). (DOI: 10.1038/s41598-024-72873-3) (abstract)
Characterization of microstructure and properties of Ti35 alloy and its high-fluence hydrogen irradiation-induced surface exfoliation, YH Ye and LJR Ma and TZ Tang and TC Liu and FD Chen and XX Ge and YX Jiang and X Yu and H Huang, EUROPEAN PHYSICAL JOURNAL PLUS, 139, 822 (2024). (DOI: 10.1140/epjp/s13360-024-05614-0) (abstract)
Unveiling Hierarchical Self-Assembly of Triazolylferrocenyl Dendrimers: Producing Non-Traditional Intrinsically Green Fluorescent Vesosomes for Nanotheranostics, CB Braga and G Perli and Q Wang and L Wylie and DL Bertuzzi and MCP Soares and MD Ramos and J Ruiz and A Padua and D Astruc and C Ornelas, ADVANCED HEALTHCARE MATERIALS, 13, 2402888 (2024). (DOI: 10.1002/adhm.202402888) (abstract)
Exploitation of Pore Structure for Increased CO2 Selectivity in Type 3 Porous Liquids, MJ Hurlock and L Lu and A Sarswat and CW Chang and JM Rimsza and DS Sholl and RP Lively and TM Nenoff, ACS APPLIED MATERIALS & INTERFACES, 16, 51639-51648 (2024). (DOI: 10.1021/acsami.4c09811) (abstract)
Linking excess entropy and acentric factor in spherical fluids, TJ Yoon and IH Bell, JOURNAL OF CHEMICAL PHYSICS, 161, 104301 (2024). (DOI: 10.1063/5.0216126) (abstract)
Molecular picture of electric double layers with weakly adsorbed water, M Jia and JY Wang and QX Liu and XH Yang and C Zhang, JOURNAL OF CHEMICAL PHYSICS, 161, 104702 (2024). (DOI: 10.1063/5.0226111) (abstract)
Molecular dynamics simulation for phase transition of CsPbI3 perovskite with the Buckingham potential, CX Cui and JW Jiang, JOURNAL OF CHEMICAL PHYSICS, 161, 104501 (2024). (DOI: 10.1063/5.0221731) (abstract)
A classical density functional theory for solvation across length scales, AT Bui and SJ Cox, JOURNAL OF CHEMICAL PHYSICS, 161, 104103 (2024). (DOI: 10.1063/5.0223750) (abstract)
Atomistic simulation on the deposition behavior of cold spray, JR Feng and ER An and WS Zhao, JOURNAL OF APPLIED PHYSICS, 136, 105901 (2024). (DOI: 10.1063/5.0218416) (abstract)
Data-driven modeling of dislocation mobility from atomistics using physics-informed machine learning, YF Tian and S Bagchi and L Myhill and G Po and E Martinez and YT Lin and N Mathew and D Perez, NPJ COMPUTATIONAL MATERIALS, 10, 219 (2024). (DOI: 10.1038/s41524-024-01394-4) (abstract)
Wetting Preference of Silica Surfaces in the Context of Underground Hydrogen Storage: A Molecular Dynamics Perspective, MA Ghafari and M Ghasemi and V Niasar and M Babaei, LANGMUIR, 40, 20559-20575 (2024). (DOI: 10.1021/acs.langmuir.4c02311) (abstract)
Active string fluids and gels formed by dipolar active Brownian particles in 3D, M Kelidou and M Fazelzadeh and B Parage and M van Dijk and T Hooijschuur and S Jabbari-Farouji, JOURNAL OF CHEMICAL PHYSICS, 161, 104904 (2024). (DOI: 10.1063/5.0215545) (abstract)
Catalytic Decomposition of Toluene over Fe2O3 Nanocluster During Chemical Looping Gasification (CLG): ReaxFF MD Approach, SW Zhang and HM Gu and SH Zhao, CATALYSIS LETTERS, 154, 6400-6412 (2024). (DOI: 10.1007/s10562-024-04804-w) (abstract)
Single-Site Catalysts for the Oxygen Reduction Reaction: Why Iron Is Better than Platinum, A Facchin and D Forrer and M Zerbetto and F Cazzadori and A Vittadini and C Durante, ACS CATALYSIS, 14, 14373-14386 (2024). (DOI: 10.1021/acscatal.4c02366) (abstract)
Friction dependence on processing priority for graphitization/passivation coupled amorphous carbon films, XB Wei and NZ Du and P Guo and RD Chen and J Wu and L Wang and KR Lee and XW Li and H He, CARBON, 230, 119631 (2024). (DOI: 10.1016/j.carbon.2024.119631) (abstract)
Understanding the structure-property relationship of anhydride-cured epoxidized vegetable oils: Modeling and molecular dynamics simulation, QY Tang and J Jiang and JJ Li and L Zhao and ZH Xi, POLYMER, 312, 127593 (2024). (DOI: 10.1016/j.polymer.2024.127593) (abstract)
Deformation-induced gas adsorption and self-desorption dynamics of a carbon nano-network: Molecular dynamics modeling focusing on CO2 capture, YY Kang and K Cai and JH Liu and HY Duan and H Yin and J Shi and QH Qin, MATERIALS & DESIGN, 246, 113307 (2024). (DOI: 10.1016/j.matdes.2024.113307) (abstract)
Mechanistic insights into water filling effects on thermal transport of carbon nanotubes from machine learning molecular dynamics, ZQ Li and J Wang and HY Dong and YG Zhou and LH Liu and JY Yang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 235, 126152 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.126152) (abstract)
Interparticle friction behaviors of kaolinite: Insights into macroscale friction from nanoscale, LL Zhang and YY Zheng and ZY Yin and A Zaoui, APPLIED CLAY SCIENCE, 261, 107571 (2024). (DOI: 10.1016/j.clay.2024.107571) (abstract)
DPD simulations of anionic surfactant micelles: a critical role for polarisable water models, RL Hendrikse and C Amador and MR Wilson, SOFT MATTER, 20, 7521-7534 (2024). (DOI: 10.1039/d4sm00873a) (abstract)
A unified moment tensor potential for silicon, oxygen, and silica, K Zongo and H Sun and C Ouellet-Plamondon and LK Béland, NPJ COMPUTATIONAL MATERIALS, 10, 218 (2024). (DOI: 10.1038/s41524-024-01390-8) (abstract)
Patterned Hybrid Surfaces for Efficient Dew Harvesting, L Wei and HS Soo and Z Chen, ACS APPLIED MATERIALS & INTERFACES, 16, 51715-51726 (2024). (DOI: 10.1021/acsami.4c11079) (abstract)
An Atomistic Level Investigation of the PFDTES-Graphene Interfacial Shear Strength and the Stick-Slip Mechanism, J Zhang and HY Zhang and T Ragab and WD Wang and ZY Jin and YM Zhu and X Wang and KY Jiang, LANGMUIR, 40, 20025-20034 (2024). (DOI: 10.1021/acs.langmuir.4c02265) (abstract)
Molecular dynamics simulation study of graphene synthesis by rotating arc plasma, CH Dong and ML Li and YY Huang and H Yang and B Wu and R Hongd, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 133, 108849 (2024). (DOI: 10.1016/j.jmgm.2024.108849) (abstract)
Microstructure and thermal properties of ternary chloride eutectic salts for high temperature thermal energy storage, SB Xi and Z Yuan and SF Yang and FC Gong and SL Liu and WL Wang and J Ding and JF Lu, JOURNAL OF ENERGY STORAGE, 100, 113714 (2024). (DOI: 10.1016/j.est.2024.113714) (abstract)
Thermal decomposition of PETN/nano-Al and PETN/nano-AlH3 by ReaxFF simulation, QY Xia and XK Wang and XH Ju, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1241, 114852 (2024). (DOI: 10.1016/j.comptc.2024.114852) (abstract)
Occurrence of methane in organic pores with surrounding free water: A molecular simulation study, Y Li and GH Chen and ZX Cai and SF Lu and F Wang and YJ Zhang and GS Bai and J Ge, CHEMICAL ENGINEERING JOURNAL, 497, 155597 (2024). (DOI: 10.1016/j.cej.2024.155597) (abstract)
Effect of micro-diamond and nano-polycrystalline diamond interfacial microstructure on OLC phase transition, LF Dai and YG Li and WQ Luo and H Jia and YA Luo and YP Yang and YF Meng and X Han and WT Fu and Q Zou and YW Fei, CHEMICAL ENGINEERING JOURNAL, 497, 155613 (2024). (DOI: 10.1016/j.cej.2024.155613) (abstract)
Exploring hydrophobicity or hydrophilicity of borophene surface via reactive molecular dynamics simulation, M Foroutan and M Sababkar and BM Bavani, SCIENTIFIC REPORTS, 14, 21436 (2024). (DOI: 10.1038/s41598-024-71793-6) (abstract)
Nanoindentation-induced serrated flow behavior and deformation mechanism in metallic glass: A combined experiments and molecular dynamics simulation, XJ Kong and XB Hu and MH Wang and YH Zheng and N Hou, JOURNAL OF ALLOYS AND COMPOUNDS, 1007, 176461 (2024). (DOI: 10.1016/j.jallcom.2024.176461) (abstract)
Heat and mass transfer of water flow in graphene nanochannels: effect of pressure and interfacial interaction, X Pan and HH Jin and XK Ku and Y Guo and JR Fan, RSC ADVANCES, 14, 29024-29038 (2024). (DOI: 10.1039/d4ra05679e) (abstract)
Study on Growth Quality of GaN Deposition on Nanopillar-Patterned Substrates: Microstructure Characterization and Crystalline Quality Optimization, LX Li and TH Gao and Q Chen and J Huang, CRYSTAL GROWTH & DESIGN, 24, 8020-8030 (2024). (DOI: 10.1021/acs.cgd.4c00923) (abstract)
Investigating Correlations in Hydroxide Ion Transport in Anion Exchange Membranes from Atomistic Molecular Dynamics Simulations, M Al Otmi and P Lin and W Schertzer and CM Colina and R Ramprasad and J Sampath, ACS APPLIED POLYMER MATERIALS, 6, 11270-11279 (2024). (DOI: 10.1021/acsapm.4c01827) (abstract)
Impact of Atomic Defects on Water Contact Angle of 2D Molybdenum Disulfide Surfaces, AK Verma and BB Sharma, LANGMUIR, 40, 20120-20132 (2024). (DOI: 10.1021/acs.langmuir.4c02324) (abstract)
Modulating Wetting States of Molten Aluminum Droplets on SiO2 Surfaces via Vertical Sinusoidal Vibrations, DY He and ZY Rui and X Lyu and HB Sun and R Fu and L Zhang and Y Dong, LANGMUIR, 40, 19931-19943 (2024). (DOI: 10.1021/acs.langmuir.4c01975) (abstract)
Effect of Electric Fields on the Decomposition of Phosphate Esters, ZR Zhu and JP Ewen and EM Kritikos and A Giusti and D Dini, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 15959-15973 (2024). (DOI: 10.1021/acs.jpcc.4c04412) (abstract)
Counterion Blockade in a Heterogeneously Charged Single-File Water Channel, SS Zhang and L Fu and YB Xie, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 9206-9212 (2024). (DOI: 10.1021/acs.jpcb.4c03773) (abstract)
Stability and Dynamics of Zeolite-Confined Gold Nanoclusters, S Sonti and CH Sun and ZK Chen and RM Kowalski and JS Kowalski and D Donadio and SH Ahn and AR Kulkarni, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 8261-8269 (2024). (DOI: 10.1021/acs.jctc.4c00978) (abstract)
Ion Correlations Decrease Particle Aggregation Rate by Increasing Hydration Forces at Interfaces, P Butreddy and J Heo and N Rampal and TT Liu and LL Liu and W Smith and X Zhang and MP Prange and BA Legg and GK Schenter and JJ De Yoreo and J Chun and AG Stack and E Nakouzi, ACS NANO, 18, 26047-26055 (2024). (DOI: 10.1021/acsnano.4c05563) (abstract)
The taming of the screw: Dislocation cores in BCC metals and alloys, R Wang and LY Zhu and S Pattamatta and DJ Srolovitz and ZX Wu, MATERIALS TODAY, 79, 36-48 (2024). (DOI: 10.1016/j.mattod.2024.07.009) (abstract)
Li2O concentration influenced local structure and properties of molten LiCl salt by machine learning driven molecular dynamics simulation, L Lin and J Song and CZ Zhu and SQ Guo and WT Zhou and YF Wang, JOURNAL OF MOLECULAR LIQUIDS, 413, 125950 (2024). (DOI: 10.1016/j.molliq.2024.125950) (abstract)
A method for deriving oligomers from sulfamide monomer and their application as electrolytes, AP Larouche and S Rochon and J Hamel- Pâquet and S Krachkovskiy and L Faour and N Dumaresq and S Ebrahimi and A Soldera and JC Daigle, REACTIVE & FUNCTIONAL POLYMERS, 204, 106051 (2024). (DOI: 10.1016/j.reactfunctpolym.2024.106051) (abstract)
Equiaxed microstructure design enables strength-ductility synergy in the eutectic high-entropy alloy, ZQ Zhang and Y Huang and Q Xu and S Fellner and A Hohenwarter and S Wurster and KK Song and C Gammer and J Eckert, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 33, 103-114 (2024). (DOI: 10.1016/j.jmrt.2024.09.064) (abstract)
Heat flux concentrator based on nanophononic metamaterials, J Zhang and HC Zhang and G Zhang, ISCIENCE, 27, 110815 (2024). (DOI: 10.1016/j.isci.2024.110815) (abstract)
Metric for quantifying elastic and inelastic thermal transport at interfaces, YX Xu and YG Zhou, PHYSICAL REVIEW B, 110, 115305 (2024). (DOI: 10.1103/PhysRevB.110.115305) (abstract)
Enhancing Directional Droplet Transport via Surface Charge Gradient: Insights from Molecular Dynamics Simulations, HR Jia and XH Li and K Chen and F Yang and HR Ren and H Li and C Li, LANGMUIR, 40, 20240-20248 (2024). (DOI: 10.1021/acs.langmuir.4c02642) (abstract)
Equivariant Neural Networks Utilizing Molecular Clusters for Accurate Molecular Crystal Lattice Energy Predictions, AK Gupta and MM Stulajter and Y Shaidu and JB Neaton and WA de Jong, ACS OMEGA, 9, 40269-40282 (2024). (DOI: 10.1021/acsomega.4c07434) (abstract)
Machine learning in materials research: Developments over the last decade and challenges for the future, A Jain, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 33, 101189 (2024). (DOI: 10.1016/j.cossms.2024.101189) (abstract)
The sensitivity of powder characterization tool measurements to particle properties, BD Jenkins and AL Nicusan and A Neveu and G Lumay and F Francqui and JPK Seville and D Weston and D Werner and CRK Windows-Yule, POWDER TECHNOLOGY, 448, 120231 (2024). (DOI: 10.1016/j.powtec.2024.120231) (abstract)
Core structure of dislocations in ordered ferromagnetic FeCo, A Egorov and A Kraych and M Mrovec and R Drautz and T Hammerschmidt, PHYSICAL REVIEW MATERIALS, 8, 093604 (2024). (DOI: 10.1103/PhysRevMaterials.8.093604) (abstract)
Plectin-1-targeted recognition for enhancing comprehensive therapy in pancreatic ductal adenocarcinoma, Q Zhu and SL Zeng and JY Yang and JM Zhuo and PF Wang and S Wen and CH Fang, NANOSCALE, 16, 18584-18596 (2024). (DOI: 10.1039/d4nr01587h) (abstract)
Recrystallization and twinning enhancing mechanical property of laser directed energy deposited CoCrFeNi high entropy alloys induced by synchronous ultrasonic impact, GR Jiang and ZB Chen and CM Liu and HX Li and CH Guo and ZL Yang and WY Sun and YX Tong and W Chen and HG Tang and FC Jiang, ADDITIVE MANUFACTURING, 93, 104410 (2024). (DOI: 10.1016/j.addma.2024.104410) (abstract)
Molecular dynamics simulations of single polyethylene chain folding during fast quenching using all-atom and united-atom models, JF Shi and JQ Zhou and L Liu and CQ Miao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 24995-25004 (2024). (DOI: 10.1039/d4cp02746a) (abstract)
Experimental and ReaxFF MD study on Cr10Mo steel passivation in simulated concrete pore solutions, LX Zhang and GJ Liu and L Yang and YS Zhang, CASE STUDIES IN CONSTRUCTION MATERIALS, 21, e03752 (2024). (DOI: 10.1016/j.cscm.2024.e03752) (abstract)
Interfacial Compatibility for Laser Melting Deposition of CoCrNiCu Medium-Entropy Alloy on 316L Austenitic Stainless Steel Surface, YH Yu and Y Xie and P Chen and HK Dong and JX Hou and ZX Xia, ACTA METALLURGICA SINICA, 60, 1213-1228 (2024). (abstract)
Ultraslow Settling Kinetics of Frictional Cohesive Powders (vol 130, 166102, 2023), K Nan and RS Hoy, PHYSICAL REVIEW LETTERS, 133, 119901 (2024). (DOI: 10.1103/PhysRevLett.133.119901) (abstract)
Implementing reactivity in molecular dynamics simulations with harmonic force fields, JJ Winetrout and K Kanhaiya and J Kemppainen and PJ in 't Veld and G Sachdeva and R Pandey and B Damirchi and A van Duin and GM Odegard and H Heinz, NATURE COMMUNICATIONS, 15, 7945 (2024). (DOI: 10.1038/s41467-024-50793-0) (abstract)
High Li+-Transference Number in Loose Coordinated Poly(tetrahydrofuran): A Molecular Dynamics Study, WB Jiang and DH Wang and WL Li and JP Zhang, MACROMOLECULES, 57, 8682-8689 (2024). (DOI: 10.1021/acs.macromol.4c01173) (abstract)
Enhanced ClNO2 Formation at the Interface of Sea-Salt Aerosol, S Moon and DT Limmer, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 9466-9473 (2024). (DOI: 10.1021/acs.jpclett.4c02289) (abstract)
Water-Lubricated CO2 and CH4 Transport in Crystalline Silica Mesopores: A Molecular Dynamics Study, L Duan and ZH Jin, ENERGY & FUELS, 38, 17404-17411 (2024). (DOI: 10.1021/acs.energyfuels.4c03162) (abstract)
Application of drag-reducing polymers in forest firefighting: Effects on wood properties and mechanism study, J Wang and JQ Meng and C Lyu and Y Lyu and LJ Wang, SURFACES AND INTERFACES, 53, 105082 (2024). (DOI: 10.1016/j.surfin.2024.105082) (abstract)
Deep-learning molecular dynamics simulation of pressure-driven transformation for bulk TiO2, Y Liu and ZY Jiang and XD Zhang and WX Wang and ZY Zhang, CERAMICS INTERNATIONAL, 50, 37900-37907 (2024). (DOI: 10.1016/j.ceramint.2024.07.152) (abstract)
Mechanistic Insights into the Dealumination of an H-ZSM-5 Zeolite Using Reactive Molecular Dynamics Simulations, E Grajales-Gonzalez and M Monge-Palacios and S Brunialti and SM Sarathy, ACS CATALYSIS, 14, 14110-14126 (2024). (DOI: 10.1021/acscatal.3c05168) (abstract)
The electric double layer structure and interface energy of uranium electrode in molten LiCl-KCl-UCl3 mixture: A molecular dynamics simulation study, MH Ling and WZ Sun and YN Xue and LM Yan and BH Yue, JOURNAL OF MOLECULAR LIQUIDS, 413, 125915 (2024). (DOI: 10.1016/j.molliq.2024.125915) (abstract)
Nucleation mechanism of methane heterogeneous condensation under different driving forces, Y Wang and ZX Wang and BB Wang and Q Li and J Bian and YH Hua and WH Cai, ENERGY, 309, 133049 (2024). (DOI: 10.1016/j.energy.2024.133049) (abstract)
Formation of molecular hydrogen in diamond-like carbon films during deposition: Molecular dynamics simulations, XL Li and JH Peng and D Peng, DIAMOND AND RELATED MATERIALS, 149, 111580 (2024). (DOI: 10.1016/j.diamond.2024.111580) (abstract)
Defect evolution induced by low-dose neutron irradiation and elastoplastic deformation mechanism of indium-doped GaN materials, TK Li and FL Shang, CERAMICS INTERNATIONAL, 50, 38569-38581 (2024). (DOI: 10.1016/j.ceramint.2024.07.225) (abstract)
Insight into the TiO2 on transport behavior and heat transfer of the CaO-SiO2-FeO-MgO system at different basicities: Molecular dynamics simulation and thermodynamics, H Sun and J Yang and TS Zhang and TT Li and RH Zhang, CERAMICS INTERNATIONAL, 50, 37589-37606 (2024). (DOI: 10.1016/j.ceramint.2024.07.118) (abstract)
Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials, A Schlaich and M Vandamme and M Plazanet and B Coasne, ACS NANO, 18, 26011-26023 (2024). (DOI: 10.1021/acsnano.4c04190) (abstract)
Research on molecular dynamics of heat and mass transfer of liquids on surfaces with different shapes of nanoscale pore structures, N Xu and TX Ji and ZL Liu and Q Xu and HQ Chu, INTERNATIONAL JOURNAL OF HEAT AND FLUID FLOW, 110, 109562 (2024). (DOI: 10.1016/j.ijheatfluidflow.2024.109562) (abstract)
Evolution of Physical, Thermal, and Mechanical Properties of Poly(methyl Methacrylate)-Based Elium Thermoplastic Polymer During Polymerization, SS Bamane and PP Deshpande and SU Patil and M Maiaru and GM Odegard, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 15639-15648 (2024). (DOI: 10.1021/acs.jpcc.4c04061) (abstract)
Measuring Topological Constraint Relaxation in Ring-Linear Polymer Blends, DL Vigil and T Ge and M Rubinstein and TC O'Connor and GS Grest, PHYSICAL REVIEW LETTERS, 133, 118101 (2024). (DOI: 10.1103/PhysRevLett.133.118101) (abstract)
In situ generation of (sub) nanometer pores in MoS2 membranes for ion- selective transport, E Hoenig and Y Han and KL Xu and JY Li and MZ Wang and C Liu, NATURE COMMUNICATIONS, 15, 7911 (2024). (DOI: 10.1038/s41467-024-52109-8) (abstract)
Strong and Tough Multilayer Heterogeneous Pyrocarbon Based Composites, CX Xiao and JY Peng and YM Jiao and QL Shen and YX Zhao and F Zhao and HJ Li and Q Song, ADVANCED FUNCTIONAL MATERIALS (2024). (DOI: 10.1002/adfm.202409881) (abstract)
Diffusion Coefficients of the Ni-Co-Fe Alloys Studied by Molecular Dynamics Simulation and CALPHAD Assessment, YJ Zhang and H Wang and XG Lu, JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 45, 1068-1078 (2024). (DOI: 10.1007/s11669-024-01143-6) (abstract)
Friction Mechanism of Sulfur-Containing Lubricant Additives Confined between Fe(100) Substrates, CH Li and PJ Wang and FL Duan, LANGMUIR, 40, 20219-20227 (2024). (DOI: 10.1021/acs.langmuir.4c02569) (abstract)
Theoretical insights into Pt-Rh alloy nanoparticles: stability, elemental distribution, and catalytic mechanisms for NO plus CO reactions, YZ Li and XB Duan and Z Liu and CR Li and FW Ye and ZH Zhang and LQ Chen and C Du and QB Wang and B Shan, CATALYSIS SCIENCE & TECHNOLOGY, 14, 6286-6297 (2024). (DOI: 10.1039/d4cy00755g) (abstract)
Large scale atomistic and quantum mechanical study of Na+ ion transport in liquid electrolytes for batteries, AK Giri and H Oberhofer, JOURNAL OF MOLECULAR LIQUIDS, 413, 125920 (2024). (DOI: 10.1016/j.molliq.2024.125920) (abstract)
Tuning the thermal conductivity of a silicon membrane using nanopillars: From crystalline to amorphous pillars, LN Yang and YX Xu and XH Wang and YG Zhou, PHYSICAL REVIEW APPLIED, 22, 034016 (2024). (DOI: 10.1103/PhysRevApplied.22.034016) (abstract)
Observation of Le Sage gravity analog in complex plasma, AV Zobnin and AM Lipaev and RA Syrovatka and AD Usachev and VN Naumkin and OF Petrov and MH Thoma and O Novitsky and SN Ryzhikov, PHYSICAL REVIEW E, 110, 035203 (2024). (DOI: 10.1103/PhysRevE.110.035203) (abstract)
40Ar diffusion in phlogopite: PVT atomistic calibration and implications for Ar-melt-solid kinetic interactions and ascent dynamics of mantle xenoliths and kimberlites, J Nteme and S Scaillet and P Brault and L Tassan-Got and F Duval, GEOCHIMICA ET COSMOCHIMICA ACTA, 382, 103-117 (2024). (DOI: 10.1016/j.gca.2024.07.008) (abstract)
Graph neural network coarse-grain force field for the molecular crystal RDX, BH Lee and JP Larentzos and JK Brennan and A Strachan, NPJ COMPUTATIONAL MATERIALS, 10, 208 (2024). (DOI: 10.1038/s41524-024-01407-2) (abstract)
Electrostatic energy-driven contact electrification mechanism from the ReaxFF molecular dynamics perspective, S Ratanaporn and W Bunriw and V Harnchana and K Banlusan, JOURNAL OF CHEMICAL PHYSICS, 161, 094702 (2024). (DOI: 10.1063/5.0217824) (abstract)
Entropy-favorable adsorption of polymer-grafted nanoparticles at fluid- fluid interfaces, B Li and PL Zhang and ZY Sun, JOURNAL OF CHEMICAL PHYSICS, 161, 094905 (2024). (DOI: 10.1063/5.0230107) (abstract)
Selective adsorption of divalent and trivalent cations in porous electrodes, Y Kawai and Y Yamamoto and K Kiyohara, JOURNAL OF CHEMICAL PHYSICS, 161, 094701 (2024). (DOI: 10.1063/5.0222272) (abstract)
Pressure and temperature diagram of C60 from atomistic simulations, K Hakim and R Dupuis and C Bichara and RJM Pellenq, JOURNAL OF CHEMICAL PHYSICS, 161, 094501 (2024). (DOI: 10.1063/5.0213022) (abstract)
Structural transition in the single layer growth of diindenoperylene on silica, P Elsässer and T Schilling, JOURNAL OF CHEMICAL PHYSICS, 161, 094903 (2024). (DOI: 10.1063/5.0222049) (abstract)
Diffusion mechanisms for spinel ferrite NiFe2O4 by using kinetic activation-relaxation technique, OA Restrepo and CS Becquart and N Mousseau, JOURNAL OF CHEMICAL PHYSICS, 161, 094307 (2024). (DOI: 10.1063/5.0220397) (abstract)
Interpolating the radial distribution function in a two-dimensional fluid across a wide temperature range, NP Kryuchkov and AD Nasyrov and IR Denisenko and SO Yurchenko, JOURNAL OF CHEMICAL PHYSICS, 161, 094505 (2024). (DOI: 10.1063/5.0213689) (abstract)
Monte Carlo molecular simulations with FEASST version 0.25.1, HW Hatch and DW Siderius and VK Shen, JOURNAL OF CHEMICAL PHYSICS, 161, 092501 (2024). (DOI: 10.1063/5.0224283) (abstract)
A machine-learning interatomic potential to study dry/wet oxidation process of silicon, HY Li and YH Jing and ZL Liu and LZ Cong and JQ Zhao and Y Sun and WQ Li and JH Yan and JQ Yang and XJ Li, JOURNAL OF APPLIED PHYSICS, 136, 095302 (2024). (DOI: 10.1063/5.0219764) (abstract)
Atomistic analysis of the mechanisms underlying irradiation-hardening in Fe-Ni-Cr alloys, A Ustrzycka and FJ Dominguez-Gutierrez and W Chrominski, INTERNATIONAL JOURNAL OF PLASTICITY, 182, 104118 (2024). (DOI: 10.1016/j.ijplas.2024.104118) (abstract)
Endocytosis efficiency and targeting ability by the cooperation of nanoparticles, T Ma and TJ Chen and HF Tan and SS Zhang and H Wei and Q Wang and ZJ Zhang and WJ Zhou and L Wang and GJ Wang, NANOSCALE, 16, 18553-18569 (2024). (DOI: 10.1039/d4nr01853b) (abstract)
Pyrolysis characteristics of oil in oily sludge from experiments and simulation by model compounds, HD Yu and FW Lin and X Guo and CJ Luan and E Salama and M Ossman and XH Liu and RD Li and JT Li and L Che and WY Tian and BB Yan and GY Chen, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 183, 106738 (2024). (DOI: 10.1016/j.jaap.2024.106738) (abstract)
Mechanical performance of amorphous diamond-like carbon nanowires, FR Roco and J Clark and S Allende and W Soto and N Amigo and J Figueroa and EM Bringa and FJ Valencia, DIAMOND AND RELATED MATERIALS, 149, 111546 (2024). (DOI: 10.1016/j.diamond.2024.111546) (abstract)
Oxygen ion diffusion in RE3TaO7: Why long-range migration of O2-is prohibited in the defective-fluorite structure?, GL Ren and HC Zhang and JW Che and HY Cai and YD Hu and QD Hu and N Ni and XF Zhao and F Yang, ACTA MATERIALIA, 281, 120362 (2024). (DOI: 10.1016/j.actamat.2024.120362) (abstract)
Influence of surface roughness on the deformation of gold nanoparticles under compression, H Iteney and TW Cornelius and O Thomas and J Amodeo, ACTA MATERIALIA, 281, 120317 (2024). (DOI: 10.1016/j.actamat.2024.120317) (abstract)
Quantifying reaction rates in methane oxidation: atomistic simulations at high temperature, YJ Mao and YW Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 57, 355501 (2024). (DOI: 10.1088/1361-6463/ad5217) (abstract)
Temperature-induced structure evolution in monocrystalline and polycrystalline cobalt via molecular dynamics simulations, JH Wang and LL Xu and YX He and TF Cao and XL Fan and JQ Shi, VACUUM, 230, 113616 (2024). (DOI: 10.1016/j.vacuum.2024.113616) (abstract)
Modified Activation-Relaxation Technique (ARTn) Method Tuned for Efficient Identification of Transition States in Surface Reactions, J Jung and H An and J Lee and S Han, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 8024-8034 (2024). (DOI: 10.1021/acs.jctc.4c00767) (abstract)
Two-way coupling dynamics of CH4 4 adsorption and coal matrix deformation: Insights from hybrid GCMC/MD simulations, QL Yang and JH Xue and HF Lin and ZH Jin, CHEMICAL ENGINEERING JOURNAL, 498, 155321 (2024). (DOI: 10.1016/j.cej.2024.155321) (abstract)
Laser powder bed fusion of Fex(CoCrMnNi)100-x medium-entropy ferrous alloys: Processability, microstructure and dynamic deformation mechanism, SZ Yang and Y Liu and SY Liu and HY Chen and SX Li and YG Wang, MATERIALS CHARACTERIZATION, 217, 114325 (2024). (DOI: 10.1016/j.matchar.2024.114325) (abstract)
Effect of grain boundary doping/segregation on the mechanical behavior of Ta bicrystal, Y Pan and T Fu and H Hu and XJ Chen and CY Li and SY Weng, CRYSTENGCOMM, 26 (2024). (DOI: 10.1039/d4ce00603h) (abstract)
Interfacial Thermal Fluctuations Stabilize Bulk Nanobubbles, YY Chen and Y Hu and BL Wang and XS Chu and LW Zhang, PHYSICAL REVIEW LETTERS, 133, 104001 (2024). (DOI: 10.1103/PhysRevLett.133.104001) (abstract)
Impact of magnetic and electric fields on the free energy to form a calcium carbonate ion-pair, K Yuan and N Rampal and XW Du and FJ Shu and YX Wang and HY Wang and AG Stack and PB Ishai and LM Anovitz and P Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26 (2024). (DOI: 10.1039/d4cp02041c) (abstract)
Comprehensive analysis of ordering in CoCrNi and CrNi2 alloys, VP Bacurau and PAFP Moreira and G Bertoli and AF Andreoli and E Mazzer and FF de Assis and P Gargarella and G Koga and GC Stumpf and SJA Figueroa and M Widom and M Kaufman and A Fantin and YF Cao and R Freitas and D Miracle and FG Coury, NATURE COMMUNICATIONS, 15, 7815 (2024). (DOI: 10.1038/s41467-024-52018-w) (abstract)
Surface molecular pump enables ultrahigh catalyst activity, J Huang and BS Peng and C Zhu and MJ Xu and Y Liu and ZY Liu and JX Zhou and SB Wang and XF Duan and H Heinz and Y Huang, SCIENCE ADVANCES, 10, eado3942 (2024). (DOI: 10.1126/sciadv.ado3942) (abstract)
Attractive acceptor-acceptor interactions in self-complementary quadruple hydrogen bonds for molecular self-assembly, U Ahmed and CD Daub and D Sundholm and MP Johansson, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 24470-24476 (2024). (DOI: 10.1039/d4cp02361g) (abstract)
Microscopic insights into interface characteristics of methane hydrate dissociation under external stimulations and molecular defects, YL Zhang and ZN He and P Zhao and GM Xin and N Qin, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 703, 135262 (2024). (DOI: 10.1016/j.colsurfa.2024.135262) (abstract)
Structural dynamics and optimal transport of an active polymer, H Khalilian and F Peruani and J Sarabadani, SOFT MATTER, 20, 7592-7600 (2024). (DOI: 10.1039/d4sm00504j) (abstract)
Exploring the toughening mechanisms of PyC interphase in SiCf/ SiC composites through molecular dynamics and mesoscale stochastic simulations, Y Wang and Y Ma and YL Chen and B Ding, ENGINEERING FRACTURE MECHANICS, 310, 110445 (2024). (DOI: 10.1016/j.engfracmech.2024.110445) (abstract)
Molecular origin of viscoelasticity and influence of methylation in mesophase pitch, GS Jung and P Yoo and MR Ryder and F Vautard and A Annamraju and S Irle and NC Gallego and E Lara-Curzio, CARBON, 230, 119599 (2024). (DOI: 10.1016/j.carbon.2024.119599) (abstract)
Oxygen- and proton-transporting open framework ionomer for medium- temperature fuel cells, JW Yang and HY Xu and J Li and K Gong and FY Yue and XH Han and K Wu and PP Shao and QL Fu and YH Zhu and WL Xu and X Huang and J Xie and FC Wang and WX Yang and T Zhang and ZS Xu and X Feng and B Wang, SCIENCE, 385, 1115-1120 (2024). (DOI: 10.1126/science.adq2259) (abstract)
Study on the influencing factors of imbibition in tight reservoirs based on molecular dynamics simulation, XM Huang and DL Han and W Lin and ZM Yang and YP Zhang, JOURNAL OF PETROLEUM EXPLORATION AND PRODUCTION TECHNOLOGY, 14, 3079-3090 (2024). (DOI: 10.1007/s13202-024-01859-8) (abstract)
Effects of Hydrogen Bond Networks on Viscosity in Aqueous Solutions, YT Gao and J Wu and YX Feng and JL Han and HW Fang, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 8984-8996 (2024). (DOI: 10.1021/acs.jpcb.4c03856) (abstract)
Melting Point and Crystal Growth Kinetics of Metals and Metal Oxides Using Reactive Force Fields: The Case of Aluminum and Alumina, H Zhao and F Bresme, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 8190-8201 (2024). (DOI: 10.1021/acs.jctc.4c00628) (abstract)
A liquid-like coat mediates chromosome clustering during mitotic exit, A Hernandez-Armendariz and V Sorichetti and Y Hayashi and Z Koskova and A Brunner and J Ellenberg and A Saric and S Cuylen-Haering, MOLECULAR CELL, 84 (2024). (DOI: 10.1016/j.molcel.2024.07.022) (abstract)
Investigation on the moderately high-temperature tensile behavior of the laser powder bed fusion-fabricated 17-4 PH steel, QH Li and XQ Zhu and LS Yang and R Ma and SZ Zhou and H Wang and F Han and ZH Zhang and CK Li and CC Wang and ZB Dong, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 915, 147221 (2024). (DOI: 10.1016/j.msea.2024.147221) (abstract)
A single-phase Nb25Ti35V5Zr35 refractory high-entropy alloy with excellent strength-ductility synergy, JJ Gong and WJ Lu and Y Li and SL Liang and YX Wang and Z Chen, JOURNAL OF ALLOYS AND COMPOUNDS, 1006, 176290 (2024). (DOI: 10.1016/j.jallcom.2024.176290) (abstract)
Effect of stacking pattern of multilayered polyetheretherketone/boron nitride composites on the mechanical and thermal properties: Experiments and molecular dynamics simulations, Y Oh and KJ Bae and Y Kim and J Yu, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 187, 108441 (2024). (DOI: 10.1016/j.compositesa.2024.108441) (abstract)
Investigation on the surface damage mechanism of single-crystal γ-TiAl alloy with pore defects based on nanocutting, P Zhang and HP Zhou and YJ Sun and JL Zhang and XJ Yue and YQ Wang, VACUUM, 229, 113613 (2024). (DOI: 10.1016/j.vacuum.2024.113613) (abstract)
Long timescale molecular dynamics simulations of carboxylic acid- modified anatase TiO2(101)-water interfaces using ab-initio deep neural network potentials, AS Raman and A Selloni, SURFACE SCIENCE, 750, 122595 (2024). (DOI: 10.1016/j.susc.2024.122595) (abstract)
Molecular dynamics simulation of the microstructure and physical properties of KNO2-KNO3-K2CO3, J Huang and LX Sang and QF Yang and YT Wu, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 277, 113150 (2024). (DOI: 10.1016/j.solmat.2024.113150) (abstract)
Re-entrant percolation in active Brownian hard disks, D Evans and J Martin-Roca and NJ Harmer and C Valeriani and MA Miller, SOFT MATTER, 20, 7484-7492 (2024). (DOI: 10.1039/d4sm00975d) (abstract)
Impact of aminopropyl units on physisorption in mesostructured silica is larger for CH4 than CO2 and depends on pore curvature, P Carta and MA Scorciapino, SURFACES AND INTERFACES, 53, 105041 (2024). (DOI: 10.1016/j.surfin.2024.105041) (abstract)
Anti-plane segregation and diffusion in dense, bidisperse granular shear flow, H Singh and DL Henann, PHYSICAL REVIEW FLUIDS, 9, 094301 (2024). (DOI: 10.1103/PhysRevFluids.9.094301) (abstract)
First-Principles Insights into the Selective Separation of MoS42- and WO42-: Crucial Role of Hydration Structures, MJ Han and D Fan and CY Zhang and HZ Liu and Y Pei and J Li and JH Chen and W Sun and ZW Zhao, INORGANIC CHEMISTRY, 63, 19518-19526 (2024). (DOI: 10.1021/acs.inorgchem.4c01484) (abstract)
A Comprehensive Survey on Generative AI for Metaverse: Enabling Immersive Experience, V Chamola and S Sai and A Bhargava and A Sahu and WC Jiang and ZH Xiong and D Niyato and A Hussain, COGNITIVE COMPUTATION, 16, 3286-3315 (2024). (DOI: 10.1007/s12559-024-10342-9) (abstract)
Strong low-energy rattling modes enabled liquid-like ultralow thermal conductivity in a well-ordered solid, PF Liu and XY Li and JY Li and JB Zhu and Z Tong and M Kofu and M Nirei and JP Xu and W Yin and FW Wang and TJ Liang and L Xie and YS Zhang and DJ Singh and J Ma and H Lin and JR Zhang and JQ He and BT Wang, NATIONAL SCIENCE REVIEW, 11 (2024). (DOI: 10.1093/nsr/nwae216) (abstract)
An Opposition-Based Learning Adaptive Chaotic Particle Swarm Optimization Algorithm, CY Jiao and KJ Yu and QL Zhou, JOURNAL OF BIONIC ENGINEERING, 21, 3076-3097 (2024). (DOI: 10.1007/s42235-024-00578-4) (abstract)
Icing and Adhesion Behaviors on Surfaces with Varied Lattice Constants, YH Wu and ZY Ma and ZY Wang and S Lu and LG Qin and TF Zheng and GN Dong, LANGMUIR, 40, 19853-19860 (2024). (DOI: 10.1021/acs.langmuir.4c02788) (abstract)
Peptide Bundlemer Networks or Lattices: Controlling Cross-Linking and Self-Assembly Using Protein-like Display of Chemistry, AL McCahill and TR Zhang and JG Saven and CJ Kloxin and DJ Pochan, ACS NANO, 18, 25695-25707 (2024). (DOI: 10.1021/acsnano.4c07961) (abstract)
Partial Solution-Guided Machine Learning Enhanced the Impact Resistance Analysis of Prestretched Graphenes, QH Ge and WP Zhu, ACS APPLIED NANO MATERIALS, 7, 20163-20175 (2024). (DOI: 10.1021/acsanm.4c02997) (abstract)
Phase Behavior and Self-Assembly of Semiflexible Polymers in Poor- Solvent Solutions, T Arcangeli and T Skrbic and S Azote and D Marcato and A Rosa and JR Banavar and R Piazza and A Maritan and A Giacometti, MACROMOLECULES, 57, 8940-8955 (2024). (DOI: 10.1021/acs.macromol.4c01111) (abstract)
Customization of indium-based MOFs for enhanced adsorptive and photocatalytic of organic pollutants: Morphology involvement on performance and mechanism, WL Zhang and Y Wang and TM Fang and X Tang and ZZ Ding and YH Han and R Guo and PF Qi and XM Liu, CHEMICAL ENGINEERING JOURNAL, 498, 155449 (2024). (DOI: 10.1016/j.cej.2024.155449) (abstract)
Effects of salinity and temperature on the icing of sessile saltwater droplets on solid surfaces, CJ Zhao and ZF Hu and YK Lin and XM Wu and X Zhang and FQ Chu, DESALINATION, 591, 118063 (2024). (DOI: 10.1016/j.desal.2024.118063) (abstract)
Effect of surface roughness on methane adsorption in shale organic nanopores from the perspective of molecular simulations, SY Zhan and JY Bao and SF Ning and MS Zhang and J Wu and XG Wang and YH Li, CHEMICAL ENGINEERING JOURNAL, 498, 155322 (2024). (DOI: 10.1016/j.cej.2024.155322) (abstract)
Tailoring particle size/morphology for the stable cathode performance of polygonal-shaped Li(Ni,Mn)2O4 single crystals, M Kim and S Ji and HJ Lee and SS Lee and YC Song and Y Kim and S Choi, CERAMICS INTERNATIONAL, 50, 39212-39220 (2024). (DOI: 10.1016/j.ceramint.2024.07.290) (abstract)
Chemical short-range order increases the phonon heat conductivity in a refractory high-entropy alloy, G Mora-Barzaga and HM Urbassek and OR Deluigi and PM Pasinetti and EM Bringa, SCIENTIFIC REPORTS, 14, 20628 (2024). (DOI: 10.1038/s41598-024-70500-9) (abstract)
Molecular investigation on physical and tensile properties of polyethylene (PE) under high-pressure hydrogen environments, GZ Ding and LH Tam and C Wu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 86, 1036-1050 (2024). (DOI: 10.1016/j.ijhydene.2024.08.487) (abstract)
Orientational Disorder Drives Site Disorder in Plastic Ammonia Hemihydrate, N Avallone and S Huppert and P Depondt and L Andriambariarijaona and F Datchi and S Ninet and T Plé and R Spezia and F Finocchi, PHYSICAL REVIEW LETTERS, 133, 106102 (2024). (DOI: 10.1103/PhysRevLett.133.106102) (abstract)
Transfer learning of hyperparameters for fast construction of anisotropic GPR models: design and application to the machine-learned force field FFLUX, BK Isamura and PLA Popelier, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 23677-23691 (2024). (DOI: 10.1039/d4cp01862a) (abstract)
Molecular engineering of renewable cellulose biopolymers for solid- state battery electrolytes, JY Li and ZY Hu and SD Zhang and HS Zhang and SJ Guo and GM Zhong and Y Qiao and ZQ Peng and YT Li and SG Chen and GH Chen and AM Cao, NATURE SUSTAINABILITY, 7 (2024). (DOI: 10.1038/s41893-024-01414-7) (abstract)
A machine learning potential construction based on radial distribution function sampling, N Watanabe and Y Hori and H Sugisawa and T Ida and M Shoji and Y Shigeta, JOURNAL OF COMPUTATIONAL CHEMISTRY, 45, 2949-2958 (2024). (DOI: 10.1002/jcc.27497) (abstract)
Microstructures and wear properties of CoCrFexNi (x=0, 1) medium- entropy alloy coatings prepared by laser cladding, YH Wang and ZY Wang and JY Xu, INDUSTRIAL LUBRICATION AND TRIBOLOGY, 76, 1015-1024 (2024). (DOI: 10.1108/ILT-04-2024-0116) (abstract)
Influence of compositional variation of Li3InCl6 on the solid- electrolyte property, T Kim and Y Kim, MATERIALS LETTERS, 376, 137318 (2024). (DOI: 10.1016/j.matlet.2024.137318) (abstract)
Study on the atomic scale deformation mechanism of the h-BN coating nickel matrix composites, WH Chen and ZL Zhao and DF Qu and BQ Yi and M Zheng and J Chen and ZX Zhu, JOURNAL OF ALLOYS AND COMPOUNDS, 1006, 176212 (2024). (DOI: 10.1016/j.jallcom.2024.176212) (abstract)
Assessment of machine learning models trained by molecular dynamics simulations results for inferring ethanol adsorption on an aluminium surface, F Shahbazi and MN Esfahani and A Keshmiri and M Jabbari, SCIENTIFIC REPORTS, 14, 20437 (2024). (DOI: 10.1038/s41598-024-71007-z) (abstract)
Interfacial heat transport properties of graphene/natural rubber composites studied based on molecular dynamics approach, YQ Yan and YC Tao and CK Liang and ZX Liu and T Li and GM An, PHYSICA B-CONDENSED MATTER, 694, 416467 (2024). (DOI: 10.1016/j.physb.2024.416467) (abstract)
Understanding the Role of Solvent on the Growth of Zinc Oxide: Insight from Experiment and Molecular Dynamics Simulations, S Okeil and S Rabet and G Huerta and G Raabe and G Garnweitner, LANGMUIR, 40, 19343-19356 (2024). (DOI: 10.1021/acs.langmuir.4c00921) (abstract)
Slip to twinning to slip transition in polycrystalline BCC-Fe: Effect of grain size, J Veerababu and A Nagesha and V Shankar, PHYSICA B-CONDENSED MATTER, 694, 416465 (2024). (DOI: 10.1016/j.physb.2024.416465) (abstract)
Resolving high-strain-rate scratch behavior of Ti6Al4V in experiment and meshless simulation, AMV Cervellon and M Varga and MR Ripoll and SJ Eder, WEAR, 558-559, 205554 (2024). (DOI: 10.1016/j.wear.2024.205554) (abstract)
Study on Phase Transformation in Cutting Nickel-Based Superalloy GH4169 Based on Molecular Dynamics, YH Fan and SF Yang and ZP Hao, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2024). (DOI: 10.1007/s11665-024-09989-0) (abstract)
Atomistic understanding of ductile-to-brittle transition in single crystal Si and GaAs under nanoscratch, XL Li and MR Bonilla and MY Lu and H Huang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 282, 109689 (2024). (DOI: 10.1016/j.ijmecsci.2024.109689) (abstract)
A molecular insight into frictional properties of hexagonal boron nitride: Exploring surface roughness and force field impact, AK Verma and BB Sharma, COMPUTATIONAL MATERIALS SCIENCE, 245, 113323 (2024). (DOI: 10.1016/j.commatsci.2024.113323) (abstract)
Nanoscale particle-droplet coalescence-induced jumping on superhydrophobic surfaces: Insights from molecular dynamics simulations, C Xue and X Han and JN Liu and A Hubao and ZB Yang and HL Wang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 703, 135171 (2024). (DOI: 10.1016/j.colsurfa.2024.135171) (abstract)
Efficient machine learning approach for accurate free-energy profiles and kinetic rates, T Devergne and L Huet and F Pietrucci and AM Saitta, PHYSICAL REVIEW E, 110, L033301 (2024). (DOI: 10.1103/PhysRevE.110.L033301) (abstract)
Observation of the hexatic phase in a two-dimensional complex plasma using machine learning, XC Du and W Yang and V Nosenko and Y Miao and WX Li and JY Yu and H Huang and CR Du, SOFT MATTER, 20, 7362-7366 (2024). (DOI: 10.1039/d4sm00929k) (abstract)
Molecular dynamics study of axial tensile response of crystalline ultra-high molecular weight polyethylene under different loading conditions, MAN Dewapriya and JW Jr Gillespie and JM Deitzel, POLYMER, 311, 127564 (2024). (DOI: 10.1016/j.polymer.2024.127564) (abstract)
Combined impact of moisture and temperature on cellulose nanocrystal interface degradation by molecular dynamics simulation, JL Li and YJ Li and ZD Li and YK Wang and JJ Jiang, WOOD SCIENCE AND TECHNOLOGY, 58, 1971-1990 (2024). (DOI: 10.1007/s00226-024-01598-3) (abstract)
Transcriptomic Analysis Reveals the Heterogeneous Role of Conducting Films Upon Electrical Stimulation, NB Lawler and U Bhatt and V Agarwal and CW Evans and P Kaluskar and SE Amos and K Chen and Y Yao and HB Jiang and YS Choi and MH Zheng and D Spagnoli and I Suarez-Martinez and PB Zetterlund and VP Wallace and AR Harvey and SI Hodgetts and KS Iyer, ADVANCED HEALTHCARE MATERIALS, 13, 2400364 (2024). (DOI: 10.1002/adhm.202400364) (abstract)
Machine Learning for Predicting Ultralow Thermal Conductivity and High ZT in Complex Thermoelectric Materials, YZ Hao and YT Zuo and JZ Zheng and WJ Hou and H Gu and XY Wang and XJ Li and J Sun and XD Ding and ZB Gao, ACS APPLIED MATERIALS & INTERFACES, 16, 47866-47878 (2024). (DOI: 10.1021/acsami.4c09043) (abstract)
Limits of high-frequency polarization switching in BaTiO3, H Tamim and R Khadka and P Keblinski, APPLIED PHYSICS LETTERS, 125, 102905 (2024). (DOI: 10.1063/5.0218240) (abstract)
Coupling between phase transition and spallation in hierarchically structured high-strength martensitic steels under shock loading, YF Hong and J Zhang and FC Wu and ZG Zhang and XP Luo and XH Li and ZG Li and Y Wang and S Chen and YY Yu and JB Hu, ENGINEERING FRACTURE MECHANICS, 309, 110431 (2024). (DOI: 10.1016/j.engfracmech.2024.110431) (abstract)
Multiscale Modeling Approach to Understand Mechanism of Deposit Control by Sulfonate-Based Lubricant Detergents, E Özdemir and ES Kan and BB Guo and E Pashkovski and A Agiral and E Yildirim, ACS OMEGA, 9, 38753-38768 (2024). (DOI: 10.1021/acsomega.4c04629) (abstract)
Solid-liquid phase boundary of oxide solid solutions using neural network potentials, K Hyodo and K Hongo and T Ichibha and R Maezono, JOURNAL OF ALLOYS AND COMPOUNDS, 1006, 176227 (2024). (DOI: 10.1016/j.jallcom.2024.176227) (abstract)
Structural and phonon transport analysis of surface-activated bonded SiC-SiC homogenous interfaces, XL Zhao and YF Qu and NK Deng and J Yuan and L Du and WB Hu and HX Wang, APPLIED SURFACE SCIENCE, 678, 161139 (2024). (DOI: 10.1016/j.apsusc.2024.161139) (abstract)
Influence of vacancies on melting points of tungsten at high pressure, HY Zhang and S Min, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1240, 114826 (2024). (DOI: 10.1016/j.comptc.2024.114826) (abstract)
Coarse-Grained Molecular Dynamics Simulations of Nanoscale Roughness Effects on Oil Film Delamination, SZ Deng and A Kubo and Y Todaka and Y Shiihara and M Mitsuhara and Y Umeno, TRIBOLOGY LETTERS, 72, 73 (2024). (DOI: 10.1007/s11249-024-01872-2) (abstract)
A Coarse Grained Molecular Dynamics Model for the Simulation of Lubricating Greases, A Benois and SE Restrepo and N De Laurentis and F Hogenberk and A Giuntoli and PM Lugt, TRIBOLOGY LETTERS, 72, 78 (2024). (DOI: 10.1007/s11249-024-01878-w) (abstract)
Molecular dynamics simulation of the effect of tool parameters on nano- cutting of polycrystalline γ-TiAl alloys, YC Zhou and H Cao and BC Zhou and HY Li and WK Chen and CL Lei and RC Feng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 065005 (2024). (DOI: 10.1088/1361-651X/ad54e3) (abstract)
A machine learning framework for the prediction of grain boundary segregation in chemically complex environments, D Aksoy and J Luo and PH Cao and TJ Rupert, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 065011 (2024). (DOI: 10.1088/1361-651X/ad585f) (abstract)
Molecular dynamics insights on the self-interstitial diffusion in α-Beryllium, HM Wang and JF Jin and DX Wang and DM Xu and KQ Guo and PJ Yang and GW Qin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 065014 (2024). (DOI: 10.1088/1361-651X/ad5a2a) (abstract)
Effects of bismuth particle inclusions on surface and internal wear of single crystal iron: A molecular dynamics simulation, GY Li and FZ Wang and ZW Chen and Y Fan and P Li and MH Liu and H Wu, MICRO AND NANOSTRUCTURES, 193, 207912 (2024). (DOI: 10.1016/j.micrna.2024.207912) (abstract)
Preparation and Tribological Behavior of N-doped Graphene Oxide Quantum Dots with MoS2 and Al2O3 Nanocomposites as Lubricant Additive in Aqueous Glycerol, S Xiong and JQ He and CL Wang, TRIBOLOGY LETTERS, 72, 86 (2024). (DOI: 10.1007/s11249-024-01885-x) (abstract)
A Closed-Form Solution for Film Flow in Nanoscale Pores with Spatially Varying Viscosity, LY Gou and C Zhang, JOURNAL OF ENGINEERING MECHANICS, 150, 06024003 (2024). (DOI: 10.1061/JENMDT.EMENG-7648) (abstract)
Atomic thermal fluctuation reduction method for robust local lattice structure identification in finite-temperature molecular dynamics, A Hirano and Y Tsunemoto and A Takahashi, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 065018 (2024). (DOI: 10.1088/1361-651X/ad5dd4) (abstract)
A Molecular Dynamics Study on the Adhesive Contact with Effect of Tangential Forces, JS He and GY Huang and YS Wang and LL Ke, TRIBOLOGY LETTERS, 72, 89 (2024). (DOI: 10.1007/s11249-024-01891-z) (abstract)
Screw dislocation dipoles in niobium: combination of STM observations and atomistic simulations, J Bonneville and C Coupeau and J Douin and R Gröger, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 065021 (2024). (DOI: 10.1088/1361-651X/ad60e8) (abstract)
The Dependency of Friction on Temperature and Sliding Velocity in Low Dimensional Systems with Different Atom Electronegativity, J Gao and JJ Wang and C Qiao and Y Jia and BNJ Persson, TRIBOLOGY LETTERS, 72, 94 (2024). (DOI: 10.1007/s11249-024-01895-9) (abstract)
First principles validation of energy barriers in Ni75Al25, A Fisher and JB Staunton and H Wu and P Brommer, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 065024 (2024). (DOI: 10.1088/1361-651X/ad5c85) (abstract)
Polycrystalline silicon, a molecular dynamics study: I. Deposition and growth modes, M Santonen and A Lahti and ZJ Rad and M Miettinen and M Ebrahimzadeh and JP Lehtiö and P Laukkanen and M Punkkinen and P Paturi and K Kokko and A Kuronen and W Li and L Vitos and K Parkkinen and M Eklund, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 065025 (2024). (DOI: 10.1088/1361-651X/ad5dd2) (abstract)
Direct visualization of laser-driven dynamic fragmentation in tin by in situ x-ray diffraction, J Yang and XX Wang and L Xu and QN Wang and Y Sun and JT Li and L Zhang and YH Li and YY Yu and P Wang and Q Wu and JB Hu, MATTER AND RADIATION AT EXTREMES, 9, 057803 (2024). (DOI: 10.1063/5.0200242) (abstract)
Polycrystalline silicon, a molecular dynamics study: II. Grains, grain boundaries and their structure, A Lahti and M Santonen and ZJ Rad and M Miettinen and M Ebrahimzadeh and JP Lehtiö and P Laukkanen and M Punkkinen and P Paturi and K Kokko and A Kuronen and W Li and L Vitos and K Parkkinen and M Eklund, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 065026 (2024). (DOI: 10.1088/1361-651X/ad5dd3) (abstract)
Distinct CO2-run-out regime from steric effect of electric double layer in electrochemical CO2 reduction, LF Chen and H Feng and Y Zhang and D Liu and Q Li, APPLIED PHYSICS REVIEWS, 11, 031406 (2024). (DOI: 10.1063/5.0214255) (abstract)
Crystal structure identification with 3D convolutional neural networks with application to high-pressure phase transitions in SiO2, LC Erhard and D Utt and AJ Klomp and K Albe, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 065029 (2024). (DOI: 10.1088/1361-651X/ad64f3) (abstract)
Thermal effects on the mechanical behavior of CuZr metallic glasses, N Amigo and CA Careglio and F Ardiani and A Manelli and DR Tramontina and EM Bringa, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 130, 616 (2024). (DOI: 10.1007/s00339-024-07783-2) (abstract)
Crack configuration influence on fracture behavior and stress shielding: insights from molecular dynamics simulations, OC Sen and R Janisch, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 065033 (2024). (DOI: 10.1088/1361-651X/ad691b) (abstract)
Effect of UEVC parameters on cutting surface quality and subsurface damage of single crystal γ-TiAl alloy via atomic simulation, YC Chen and BC Zhou and HB Zhu and HY Li and RC Feng and H Cao and CL Lei, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 065032 (2024). (DOI: 10.1088/1361-651X/ad6a74) (abstract)
Exploring the adsorption of 4,4'-oxalylbis(imino)bis(2-hydroxybenzoic acid) layer at steel/biogasoline interface by the combined electrical- optical-simulation approach, CD Trinh and YBN Tran and PTK Nguyen and TBN Dao and LNK Duong and VH Nguyen-Si, PHYSICA SCRIPTA, 99, 095951 (2024). (DOI: 10.1088/1402-4896/ad6aac) (abstract)
Molecular dynamics study on displacement cascade in F321 austenitic stainless steel, PD Lin and JF Nie and WD Cui and L He, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 130, 640 (2024). (DOI: 10.1007/s00339-024-07699-x) (abstract)
Effect of Stone-Wales defects on the mechanical properties of TiAl/CNT core-shell nanowires, N Wang and TH Gao and WJ Yan and Y Ding and Q Xie, PHYSICA SCRIPTA, 99, 095409 (2024). (DOI: 10.1088/1402-4896/ad6f5d) (abstract)
E(n)-Equivariant cartesian tensor message passing interatomic potential, JJ Wang and Y Wang and HT Zhang and ZY Yang and ZX Liang and JY Shi and HT Wang and DY Xing and J Sun, NATURE COMMUNICATIONS, 15, 7607 (2024). (DOI: 10.1038/s41467-024-51886-6) (abstract)
Co-adsorbed self-assembled monolayer enables high-performance perovskite and organic solar cells, DY Li and Q Lian and T Du and RJ Ma and H Liu and Q Liang and Y Han and GJ Mi and OW Peng and GH Zhang and WB Peng and BM Xu and XH Lu and K Liu and J Yin and ZW Ren and G Li and C Cheng, NATURE COMMUNICATIONS, 15, 7605 (2024). (DOI: 10.1038/s41467-024-51760-5) (abstract)
GMXPolymer: a generated polymerization algorithm based on GROMACS, JC Liu and HY Lin and X Li, JOURNAL OF MOLECULAR MODELING, 30, 320 (2024). (DOI: 10.1007/s00894-024-06119-4) (abstract)
Effect of nanoscale nuclei on the dynamics of laser-induced cavitation, MB Li and YH Li and YW Gao and C Sun and BL Wang, PHYSICS OF FLUIDS, 36, 093307 (2024). (DOI: 10.1063/5.0226162) (abstract)
Reactive Molecular Dynamics Simulations of Micrometeoroid Bombardment for Space Weathering of Asteroid (162173) Ryugu, D Shoji, ASTROPHYSICAL JOURNAL, 973, 13 (2024). (DOI: 10.3847/1538-4357/ad70b0) (abstract)
Unraveling the Effect of Strain Rate and Temperature on the Heterogeneous Mechanical Behavior of Polymer Nanocomposites via Atomistic Simulations and Continuum Models, AA Youssef and H Reda and V Harmandaris, POLYMERS, 16, 2530 (2024). (DOI: 10.3390/polym16172530) (abstract)
Description of Short-Range Interactions of Carbon-Based Materials with a Combined AIREBO and ZBL Potential, J Li and T Shi and YC Sun and XT Cai and R Gao and Q Peng and P Lu and CY Lu, NANOMATERIALS, 14, 1423 (2024). (DOI: 10.3390/nano14171423) (abstract)
Ten simple rules for training scientists to make better software, K Gallagher and R Creswell and B Lambert and M Robinson and CL Lei and GR Mirams and DJ Gavaghan, PLOS COMPUTATIONAL BIOLOGY, 20, e1012410 (2024). (DOI: 10.1371/journal.pcbi.1012410) (abstract)
Thermal Relaxation in Janus Transition Metal Dichalcogenide Bilayers, AP Sgouros and FI Michos and MM Sigalas and G Kalosakas, MATERIALS, 17, 4200 (2024). (DOI: 10.3390/ma17174200) (abstract)
Plasticity and strength of an equiatomic and a non-equiatomic HfNbTaTiZr high entropy alloy during uniaxial loading : a molecular dynamics simulation study, P Bordoloi and MP Hazarika and A Tripathi and SN Chakraborty, MATERIALS RESEARCH EXPRESS, 11, 096517 (2024). (DOI: 10.1088/2053-1591/ad7920) (abstract)
Energy polydisperse fluid under cylindrical confinement, J Samukcham and TP Meitei and LS Shagolsem, PHYSICS OF FLUIDS, 36, 093337 (2024). (DOI: 10.1063/5.0218639) (abstract)
Impact of helium nanobubbles on tungsten fuzz nanostructure conductivity, MM Tsventoukh and VV Kulagin, PHYSICS OF PLASMAS, 31, 092509 (2024). (DOI: 10.1063/5.0221830) (abstract)
Dynamic local field correction of the one-component plasma, H Kählert, PHYSICS OF PLASMAS, 31, 092109 (2024). (DOI: 10.1063/5.0229805) (abstract)
Binary phase separation in strongly coupled plasma, F Batool and VS Akella and SK Tiwari, PHYSICS OF PLASMAS, 31, 093702 (2024). (DOI: 10.1063/5.0224853) (abstract)
Toughening Mechanism in Nanotwinned Boron Carbide: A Molecular Dynamics Study, HC Zhang and YS Zhong and XL Ma and L Yang and XD He and LP Shi, NANOMATERIALS, 14, 1493 (2024). (DOI: 10.3390/nano14181493) (abstract)
Mechanisms of Atomic Oxygen Erosion in Fluorinated Polyimides Investigated by Molecular Dynamics Simulations, SR Zhou and L Zhang and L Zou and BI Ayubi and YW Wang, MOLECULES, 29, 4485 (2024). (DOI: 10.3390/molecules29184485) (abstract)
Structural Relaxation and Delayed Yielding in Cyclically Sheared Cu-Zr Metallic Glasses, NV Priezjev, METALS, 14, 984 (2024). (DOI: 10.3390/met14090984) (abstract)
A Method of Images to Study Plate-Impact-Induced Cavitation in Aluminum through Molecular Dynamics Simulation, YZ Jiang and ZY Ma and HJ Chu and HL Duan, METALS, 14, 1069 (2024). (DOI: 10.3390/met14091069) (abstract)
Study on the Irradiation Evolution and Radiation Resistance of PdTi Alloys, EB Huo and HC Zhang and YX Liu, MATERIALS, 17, 4589 (2024). (DOI: 10.3390/ma17184589) (abstract)
A Molecular Dynamics Study of the Influence of Low-Dosage Methanol on Hydrate Formation in Seawater and Pure Water Metastable Solutions of Methane, RV Belosludov and KV Gets and RK Zhdanov and YY Bozhko and VR Belosludov, JOURNAL OF MARINE SCIENCE AND ENGINEERING, 12, 1626 (2024). (DOI: 10.3390/jmse12091626) (abstract)
Polymer Physics Models Reveal Structural Folding Features of Single- Molecule Gene Chromatin Conformations, M Conte and A Abraham and A Esposito and LY Yang and JH Gibcus and KM Parsi and F Vercellone and A Fontana and F Di Pierno and J Dekker and M Nicodemi, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 25, 10215 (2024). (DOI: 10.3390/ijms251810215) (abstract)
Effects of Particle Migration on the Relaxation of Shock Wave Collisions, H Li and B Xu and ZX Yan and XY Zhang and CJ Mo and QX Xue and XZ Xiao and H Liu, ENTROPY, 26, 724 (2024). (DOI: 10.3390/e26090724) (abstract)
Viscosity of Asphalt Binder through Equilibrium and Non-Equilibrium Molecular Dynamics Simulations, XC Hu and XH Huang and YB Zhou and JD Zhang and HQ Lu, BUILDINGS, 14, 2827 (2024). (DOI: 10.3390/buildings14092827) (abstract)
Efficient Flotation Separation of Ilmenite and Olivine in a Weak Alkaline Pulp Using a Ternary Combination Collector Centered around Al3+, JH Li and H He and YH Shao and CJ Liu and R Li and HQ Chen and X Meng, MOLECULES, 29, 4379 (2024). (DOI: 10.3390/molecules29184379) (abstract)
Experimental and Simulation Studies on the Mn Oxidation State Evolution of a Li2O-MnOx-CaO-SiO2 Slag Analogue, S Hampel and IA Alhafez and A Schnickmann and S Wunderlich and HJ Li and M Fischlschweiger and T Schirmer and N Merkert and UEA Fittschen, MINERALS, 14, 868 (2024). (DOI: 10.3390/min14090868) (abstract)
Creep of Calcium Hydroxide from Stress-induced Dissolution: Kinetic Monte Carlo Simulations, E Masoero, JOURNAL OF ADVANCED CONCRETE TECHNOLOGY, 22, 530-544 (2024). (DOI: 10.3151/jact.22.530) (abstract)
Surface Temperature Field of Ti-6Al and Ti-48Al Alloys Under Continuous Laser Ablation, RC Sun and GB Mi, RARE METAL MATERIALS AND ENGINEERING, 53, 2405-2412 (2024). (DOI: 10.12442/j.issn.1002-185X.20230822) (abstract)
Simultaneously improving thermal conductivity, mechanical properties and metal fluidity through Cu alloying in Mg-Zn-based alloys, YT Zhang and W Liu and WP Chen and ZQ Li and H Hou and YH Zhao, JOURNAL OF MAGNESIUM AND ALLOYS, 12, 3823-3839 (2024). (DOI: 10.1016/j.jma.2024.04.014) (abstract)
Effects of multilayer MoS2 coating on the mechanical properties of metals: A competition between external force and interfacial adhesion, J Ke and B Wang and ZY Yao and J Zhang, SURFACE & COATINGS TECHNOLOGY, 493, 131299 (2024). (DOI: 10.1016/j.surfcoat.2024.131299) (abstract)
Fracture Mechanisms and Crack Propagation in Monolayer Ti3C2Tx under Nanoindentation: The Influence of Surface Terminations and Vacancy Defects, SD Jiang and L Yang and XL Ma and HC Zhang and S Guo and HZ Ren and WL Yin and XD He, ACS APPLIED MATERIALS & INTERFACES, 16, 48113-48125 (2024). (DOI: 10.1021/acsami.4c10022) (abstract)
Maximizing the toughness of polymer nanocomposites based on the radial strength of carbon nanotubes, B Goh and J Lee and H Shin and J Choi, SURFACES AND INTERFACES, 53, 105035 (2024). (DOI: 10.1016/j.surfin.2024.105035) (abstract)
3D-measurement of particles and particulate assemblies - A review of the paradigm shift in describing anisotropic particles, X Jia and RA Williams, POWDER TECHNOLOGY, 447, 120109 (2024). (DOI: 10.1016/j.powtec.2024.120109) (abstract)
Strengthening effects of indentation notches on metallic glasses and their sensitivity to stress triaxiality, RT Wan and ZL Long and YX Cui and LD You, JOURNAL OF NON-CRYSTALLINE SOLIDS, 645, 123187 (2024). (DOI: 10.1016/j.jnoncrysol.2024.123187) (abstract)
A first-principles study of the formation and regulation of the electric double layers at Cu (001)/mineral oil interfaces, YY Ren and QK Zhang and Y Wang and JF Li and WC Yan and H Xu and CH Cheng and K Wu, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 57, 345302 (2024). (DOI: 10.1088/1361-6463/ad4cfc) (abstract)
Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes, T Roongcharoen and G Conter and L Sementa and G Melani and A Fortunelli, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 9580-9591 (2024). (DOI: 10.1021/acs.jctc.4c00643) (abstract)
Ion Transport at Polymer-Argyrodite Interfaces, YX Chen and DY Liang and EMY Lee and S Muy and M Guillaume and MD Braida and AA Emery and N Marzari and JJ de Pablo, ACS APPLIED MATERIALS & INTERFACES, 16, 48223-48234 (2024). (DOI: 10.1021/acsami.4c07440) (abstract)
Competing nucleation pathways in nanocrystal formation, CR Salazar and AK Kandy and J Furstoss and Q Gromoff and J Goniakowski and J Lam, NPJ COMPUTATIONAL MATERIALS, 10, 199 (2024). (DOI: 10.1038/s41524-024-01371-x) (abstract)
Melting point decrease induced by synergistic effect of proton implantation and radiation defects in aluminum, LL Yang and MS Yu and W Setyawan and YB Dong and WX Ma and H Jia and Y He and HJ Cai and XC Zhang and XL Wang and N Gao, JOURNAL OF MATERIALS SCIENCE, 59, 16309-16323 (2024). (DOI: 10.1007/s10853-024-10147-z) (abstract)
Reactive molecular dynamics simulations of poly(vinyl alcohol) gasification in supercritical carbon dioxide, XR Rong and JW Shi and WW Wei and H Jin, FUEL, 378, 132858 (2024). (DOI: 10.1016/j.fuel.2024.132858) (abstract)
Integrated experimental and computational study on the effect of hydrogen in mechanical responses of pure tungsten, Y Oh and S Sung and JI Jang and WS Ko and HN Han, ACTA MATERIALIA, 280, 120341 (2024). (DOI: 10.1016/j.actamat.2024.120341) (abstract)
Design and theoretical simulations of nano check valve constructed of graphene sheets, SH Chen and QJ Li and MS Wang, JOURNAL OF FLUIDS AND STRUCTURES, 130, 104174 (2024). (DOI: 10.1016/j.jfluidstructs.2024.104174) (abstract)
Refining HPCToolkit for application performance analysis at exascale, L Adhianto and J Anderson and RM Barnett and D Grbic and V Indic and M Krentel and YM Liu and S Milakovic and W Phan and J Mellor-Crummey, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 38, 612-632 (2024). (DOI: 10.1177/10943420241277839) (abstract)
Atomic-resolution investigations on dislocation-assisted evolution of 10(1)over-bar3 twin boundaries in a magnesium alloy, HH Su and Q Zu and ZQ Yang and HQ Ye, INTERNATIONAL JOURNAL OF PLASTICITY, 181, 104108 (2024). (DOI: 10.1016/j.ijplas.2024.104108) (abstract)
Disconnection units of twinning in body-centered-cubic metals, GB Wei and HX Xie and JP Du and TT He and GH Lu and S Ogata, ACTA MATERIALIA, 280, 120325 (2024). (DOI: 10.1016/j.actamat.2024.120325) (abstract)
Grain boundaries are Brownian ratchets, CH Qiu and M Punke and Y Tian and Y Han and SQ Wang and YS Su and M Salvalaglio and XQ Pan and DJ Srolovitz and J Han, SCIENCE, 385, 980-985 (2024). (DOI: 10.1126/science.adp1516) (abstract)
Polymeric Microbubble Shell Engineering: Microporosity as a Key Factor to Enhance Ultrasound Imaging and Drug Delivery Performance, M Moosavifar and RA Barmin and E Rama and A Rix and RA Gumerov and T Lisson and C Bastard and S Rütten and N Avraham-Radermacher and J Koehler and M Pohl and V Kulkarni and J Baier and S Koletnik and R Zhang and A Dasgupta and A Motta and M Weiler and II Potemkin and G Schmitz and F Kiessling and T Lammers and RM Pallares, ADVANCED SCIENCE, 11 (2024). (DOI: 10.1002/advs.202404385) (abstract)
Quantum Mechanical Derived (VdW-DFT) Transferable Lennard-Jones and Morse Potentials to Model Cysteine and Alkanethiol Adsorption on Au(111), E Ventura-Macias and PM Martinez and R Pérez and JG Vilhena, ADVANCED MATERIALS INTERFACES, 11 (2024). (DOI: 10.1002/admi.202400369) (abstract)
Corrosion-Resistant Ultrathin Cu Film Deposited on N-Doped Amorphous Carbon Film Substrate and Its Use for Crumpleable Circuit Board, CE Shim and S Lee and M Kong and IS Kim and J Kwak and W Jang and SY Jeong and DW Kim and A Soon and U Jeong, ADVANCED SCIENCE, 11 (2024). (DOI: 10.1002/advs.202403587) (abstract)
Molecular dynamics simulating the effects of Shockley-type stacking faults on the radiation displacement cascades in 4H-SiC, ST Jiang and Y Li and Y Zhang and CC Chen and ZY Chen and WH Zhu and HY He and XL Wang, RSC ADVANCES, 14, 27778-27788 (2024). (DOI: 10.1039/d4ra04424j) (abstract)
Molecular dynamics simulations of neutron induced collision cascades in Zr - Statistical modelling of irradiation damage and potential applications, B Barzdajn and CP Race, COMPUTATIONAL MATERIALS SCIENCE, 245, 113315 (2024). (DOI: 10.1016/j.commatsci.2024.113315) (abstract)
Thermophysical properties of polyethylene glycol oligomers via molecular dynamics simulations, TH Ho and TD Hien and O Wilhelmsen and TT Trinh, RSC ADVANCES, 14, 28125-28137 (2024). (DOI: 10.1039/d4ra04898a) (abstract)
Temperature dependence of phonon energies and lifetimes in single- and few-layered graphene, M Poulos and K Papagelis and EN Koukaras and G Kalosakas and G Fugallo and K Termentzidis, PHYSICAL REVIEW B, 110, 075434 (2024). (DOI: 10.1103/PhysRevB.110.075434) (abstract)
Effect of interface type on deformation mechanisms of γ-TiAl alloy under different temperatures and strain rates by molecular dynamics simulation, JQ Shi and LL Xu and Y Lu and LL Li and BQ Chen and JJ Lu, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 304, 113051 (2024). (DOI: 10.1016/j.ijsolstr.2024.113051) (abstract)
Advancing DBD Plasma Chemistry: Insights into Reactive Nitrogen Species such as NO2, N2O5, and N2O Optimization and Species Reactivity through Experiments and MD Simulations, M Shaban and N Merkert and ACT van Duin and D van Duin and AP Weber, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 58, 16087-16099 (2024). (DOI: 10.1021/acs.est.4c04894) (abstract)
Functionalized Amorphous Carbon Materials via Reactive Molecular Dynamics Simulations, G Conter and S Monti and G Barcaro and WA Goddard and A Fortunelli, ACS APPLIED MATERIALS & INTERFACES, 16, 48043-48057 (2024). (DOI: 10.1021/acsami.4c06527) (abstract)
Aluminum Corrosion Chemistry in High-Voltage Lithium Metal Batteries with LiFSI-Based Ether Electrolytes, YW Chen and FY Huang and M Xie and YH Han and WX Li and YL Jie and XB Zhu and T Cheng and RG Cao and SH Jiao, ACS APPLIED MATERIALS & INTERFACES, 16, 47581-47589 (2024). (DOI: 10.1021/acsami.4c09083) (abstract)
Van der Waals interactions enhanced multiple-times all-waste-recycled triboelectric nanogenerator for ultra-high lifetime stability, NR Patra and SK Sethi and R Garg and AR Goel and YS Negi and K Parida, NANO ENERGY, 130, 110168 (2024). (DOI: 10.1016/j.nanoen.2024.110168) (abstract)
Covalent organic framework membranes achieving Mg/Li separation by permeating Mg2+ while retaining Li+, M Liu and MJ Wei and G Liu and DW Li and Z Zhang and Y Wang, JOURNAL OF MEMBRANE SCIENCE, 712, 123247 (2024). (DOI: 10.1016/j.memsci.2024.123247) (abstract)
Fitting to magnetic forces improves the reliability of magnetic Moment Tensor Potentials, AS Kotykhov and K Gubaev and V Sotskov and C Tantardini and M Hodapp and AV Shapeev and IS Novikov, COMPUTATIONAL MATERIALS SCIENCE, 245, 113331 (2024). (DOI: 10.1016/j.commatsci.2024.113331) (abstract)
A quantitative theory and atomistic simulation study on the soft-sphere crystal-melt interfacial properties. I. Kinetic coefficients, YS Wang and X Zhang and Z Liang and HT Liang and Y Yang and BB Laird, JOURNAL OF CHEMICAL PHYSICS, 161, 084708 (2024). (DOI: 10.1063/5.0216556) (abstract)
The surface tension of Martini 3 water mixtures, L Iannetti and S Cambiaso and F Rasera and A Giacomello and G Rossi and D Bochicchio and A Tinti, JOURNAL OF CHEMICAL PHYSICS, 161, 084707 (2024). (DOI: 10.1063/5.0221199) (abstract)
A method to obtain the trapping energy and trapping range between hydrogen and defects at finite temperature, ZY Ming and Z Chen and ZF Wang and C Yin and SF Mao and MY Ye, JOURNAL OF APPLIED PHYSICS, 136, 085304 (2024). (DOI: 10.1063/5.0220312) (abstract)
Deep Learning Potential Assisted Prediction of Local Structure and Thermophysical Properties of the SrCl2-KCl-MgCl2 Melt, J Zhao and TX Feng and GM Lu, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 7611-7623 (2024). (DOI: 10.1021/acs.jctc.4c00824) (abstract)
Bridging classical nucleation theory and molecular dynamics simulation for homogeneous ice nucleation, M Lin and ZW Xiong and HS Cao, JOURNAL OF CHEMICAL PHYSICS, 161, 084504 (2024). (DOI: 10.1063/5.0216645) (abstract)
Impact of static disorder and dynamic disorder on the thermal conductivity of sodium superoxide (NaO2), H Ramasubramanian and C Shao and AJH Mcgaughey, JOURNAL OF APPLIED PHYSICS, 136, 085104 (2024). (DOI: 10.1063/5.0219222) (abstract)
Fluoride-Ion Conduction by Synergic Rotation of the Anion Sublattice for Tl4.5SnF8.5 Analogues, T Takami and N Yasufuku and M Ivonina and T Tada and K Tani and C Pattanathummasid and K Mori, CHEMISTRY OF MATERIALS, 36, 8488-8495 (2024). (DOI: 10.1021/acs.chemmater.4c01626) (abstract)
Ultrahigh stability of oxygen sublattice in β-Ga2O3, R He and JL Zhao and J Byggmästar and H He and F Djurabekova, PHYSICAL REVIEW MATERIALS, 8, 084601 (2024). (DOI: 10.1103/PhysRevMaterials.8.084601) (abstract)
Magnetic phase dependency of the thermal conductivity of FeRh from thermoreflectance experiments and numerical simulations, A Castellano and K Alhada-Lahbabi and JA Arregi and V Uhlir and B Perrin and C Gourdon and D Fournier and MJ Verstraete and L Thevenard, PHYSICAL REVIEW MATERIALS, 8, 084411 (2024). (DOI: 10.1103/PhysRevMaterials.8.084411) (abstract)
Accuracy, transferability, and computational efficiency of interatomic potentials for simulations of carbon under extreme conditions, JT Willman and JM Gonzalez and K Nguyen-Cong and S Hamel and V Lordi and II Oleynik, JOURNAL OF CHEMICAL PHYSICS, 161, 084709 (2024). (DOI: 10.1063/5.0218705) (abstract)
The wetting of H2O by CO2, SGH Brookes and V Kapil and C Schran and A Michaelides, JOURNAL OF CHEMICAL PHYSICS, 161, 084711 (2024). (DOI: 10.1063/5.0224230) (abstract)
Can we predict mixed grain boundaries from their tilt and twist components?, W Wan and CX Tang and ER Homer, ACTA MATERIALIA, 279, 120293 (2024). (DOI: 10.1016/j.actamat.2024.120293) (abstract)
Graphene/Ni composite coating for enhanced strength of Ni surface, LR Safina and KA Krylova and RT Murzaev and SA Shcherbinin and JA Baimova, SURFACES AND INTERFACES, 53, 105011 (2024). (DOI: 10.1016/j.surfin.2024.105011) (abstract)
Thermal transport properties of defective graphene/graphyne van der Waals heterostructures elucidated via molecular dynamics and machine learning, J Li and J Zhang, NANOSCALE, 16, 17992-18004 (2024). (DOI: 10.1039/d4nr02120g) (abstract)
Atomistic Simulation of HF Etching Process of Amorphous Si3N4 Using Machine Learning Potential, C Hong and S Oh and H An and PH Kim and Y Kim and JH Ko and J Sue and D Oh and S Park and S Han, ACS APPLIED MATERIALS & INTERFACES, 16, 48457-48469 (2024). (DOI: 10.1021/acsami.4c07949) (abstract)
Collision enhancement in shocks and its implication on gas-phase detonations: A molecular dynamics and gas-kinetic theory study, AS Jayaraman and ES Genter and WD Dong and H Wang, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 40, 105741 (2024). (DOI: 10.1016/j.proci.2024.105741) (abstract)
Investigation on mechanical and tribological properties of PTFE nanocomposites reinforced by surface-modified graphene using molecular dynamics simulations, YD Yang and J Zhao and JZ Cui and YL Li and BW Jiang, POLYMER TESTING, 138, 108555 (2024). (DOI: 10.1016/j.polymertesting.2024.108555) (abstract)
Evolution of shielding cloud under oscillatory external forcing in strongly coupled ultracold neutral plasma, M Yadav and AS Katariya and A Sharma and A Das, PHYSICA D-NONLINEAR PHENOMENA, 469, 134326 (2024). (DOI: 10.1016/j.physd.2024.134326) (abstract)
Effect of Mg microalloying on the microstructure and properties of conductive Cu-Ni-Al alloy with ultra-high strength, HT Zhang and JL He and JR Zhu and JT Sun and XZ Zhao and HD Fu, JOURNAL OF ALLOYS AND COMPOUNDS, 1005, 176186 (2024). (DOI: 10.1016/j.jallcom.2024.176186) (abstract)
Microstructural evolution and mechanical behaviors of rock salt in energy storage: A molecular dynamics approach, ZY Zheng and GB Wang and XY Hu and CC Niu and HL Ma and YQ Liao and K Zhao and Z Zeng and H Li and CH Yang, INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES, 182, 105882 (2024). (DOI: 10.1016/j.ijrmms.2024.105882) (abstract)
Parallel and bias-free RSA algorithm for maximal Poisson-sphere sampling, M Josien and R Prat, COMPUTER PHYSICS COMMUNICATIONS, 305, 109354 (2024). (DOI: 10.1016/j.cpc.2024.109354) (abstract)
Rheology and Structure of Model Smectite Clay: Insights From Molecular Dynamics, ZY Lin and T Hatano, JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 129, e2024JB028850 (2024). (DOI: 10.1029/2024JB028850) (abstract)
Origins of Giant Anisotropic Phonon Heat Transfer in True-1D van der Waals Material, J Ma and Z Chang and L Yang and Y Xia and B Jiang and XL Zhang and DW Tang, ADVANCED FUNCTIONAL MATERIALS, 34 (2024). (DOI: 10.1002/adfm.202409389) (abstract)
Unexpected Observation of Disorder and Multiple Phase-Transition Pathways in Shock-Compressed Zr, S Singh and MG Gorman and PG Heighway and JV Bernier and D McGonegle and HJ Lee and B Nagler and JH Eggert and RF Smith, PHYSICAL REVIEW LETTERS, 133, 096101 (2024). (DOI: 10.1103/PhysRevLett.133.096101) (abstract)
Learning dislocation dynamics mobility laws from large-scale MD simulations, N Bertin and VV Bulatov and F Zhou, NPJ COMPUTATIONAL MATERIALS, 10, 192 (2024). (DOI: 10.1038/s41524-024-01378-4) (abstract)
Symmetrical Ionic Liquids Effectively Promote the Electrolytic Dimerization of Acrylonitrile to Adiponitrile, LY Xu and ZL Wang and SD Wang and YR Liu and XM Lu and B Yang and K Wang and LJ Han and JY Xin and SJ Zhang, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 63, 16009-16018 (2024). (DOI: 10.1021/acs.iecr.4c01963) (abstract)
Dynamics of magnetization growth and relaxation in ferrofluids, IM Subbotin and AO Ivanov and PJ Camp, PHYSICAL REVIEW E, 110, 024610 (2024). (DOI: 10.1103/PhysRevE.110.024610) (abstract)
Molecular dynamics study on phase change properties and their nano- mechanism of sugar alcohols: Melting and latent heat, SK Cheng and D Surblys and T Ohara, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 234, 126104 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.126104) (abstract)
A hybrid simulation integrating molecular dynamics and particle-in-cell methods for improved laser-target interaction, HS Kumar and M Takahashi and Y Kuramitsu and T Minami and H Kiriyama and Y Fukuda and N Ohnishi, HIGH ENERGY DENSITY PHYSICS, 53, 101148 (2024). (DOI: 10.1016/j.hedp.2024.101148) (abstract)
Self-healing and thermal transport behavior in catalytic vitrimer- graphene composite, MS Islam and J Lee and V Varshney and D Nepal and AK Roy, COMPOSITES SCIENCE AND TECHNOLOGY, 257, 110835 (2024). (DOI: 10.1016/j.compscitech.2024.110835) (abstract)
Physical mechanism for nanocrystalline NiTi alloy with ultrasmall-sized grains exhibiting one-way shape memory effect without temperature- induced phase transformation, YQ Zhang and KR Guo and P Lin and D Sun and L Yang and BY Yan and P Zhang and SY Jiang, APPLIED SURFACE SCIENCE, 677, 161056 (2024). (DOI: 10.1016/j.apsusc.2024.161056) (abstract)
Role of additive size in the segmental dynamics and mechanical properties of cross-linked polymers, XR Zheng and L Xu and JF Douglas and WJ Xia, NANOSCALE, 16, 16919-16932 (2024). (DOI: 10.1039/d4nr02631d) (abstract)
Diffuse scattering from dynamically compressed single-crystal zirconium following the pressure-induced α → ω phase transition, PG Heighway and S Singh and MG Gorman and D McGonegle and JH Eggert and RF Smith, PHYSICAL REVIEW B, 110, 054113 (2024). (DOI: 10.1103/PhysRevB.110.054113) (abstract)
Superionic iron hydride shapes ultralow- velocity zones at Earth's core-mantle boundary, Y Zhang and WZ Wang and YG Li and ZQ Wu, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2406386121 (2024). (DOI: 10.1073/pnas.2406386121) (abstract)
Supramolecular assembly of polycation/mRNA nanoparticles and in vivo monocyte programming, YZ Hu and SY Tzeng and L Cheng and JH Lin and A Villabona-Rueda and S Yu and SX Li and Z Schneiderman and YN Zhu and JY Ma and DR Wilson and SR Shannon and T Warren and Y Rui and CH Qiu and EW Kavanagh and KM Luly and YC Zhang and N Korinetz and FR D'Alessio and TH Wang and E Kokkoli and SK Reddy and E Luijten and JJ Green and HQ Mao, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2400194121 (2024). (DOI: 10.1073/pnas.2400194121) (abstract)
Understanding Ion Distribution and Diffusion in Solid Polymer Electrolytes, GK Rajahmundry and TK Patra, LANGMUIR, 40, 18942-18949 (2024). (DOI: 10.1021/acs.langmuir.4c01543) (abstract)
Pervaporation Separation of Isopropanol/Water Using Zeolite Nanosheets: A Molecular Simulation Study, MY Tsai and LC Lin, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 8546-8556 (2024). (DOI: 10.1021/acs.jpcb.4c04237) (abstract)
HOSO2 Released from Mineral Dust: A Novel Channel of Heterogeneous Oxidation of Sulfur Dioxide during Dust Storms, KP Chen and YQ Sha and HJ Ou and J Zhao, ACS EARTH AND SPACE CHEMISTRY, 8, 1942-1950 (2024). (DOI: 10.1021/acsearthspacechem.4c00189) (abstract)
Hysteresis-Free Temperature Sensing with Printable Electronic Skins Made of Liquid Polyisoprene/CNTs, MT Selvan and ACP Haridas and S Karmakar and TK Patra and T Mondal, ACS APPLIED MATERIALS & INTERFACES, 16, 48176-48186 (2024). (DOI: 10.1021/acsami.4c06263) (abstract)
Learning Adsorption Patterns on Amorphous Surfaces, M Turchi and S Galmarini and I Lunati, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 7597-7610 (2024). (DOI: 10.1021/acs.jctc.4c00702) (abstract)
Molecular Electronic Junctions Achieved High Thermal Switch Ratios in Atomistic Simulations, XF Wei and R Hernandez, ACS APPLIED MATERIALS & INTERFACES, 16, 48103-48112 (2024). (DOI: 10.1021/acsami.4c09904) (abstract)
Torsional properties of spiral carbon nanocones, FT Xu and HF Zhan and YT Gu and SY Duan and ZR Li, THIN-WALLED STRUCTURES, 205, 112350 (2024). (DOI: 10.1016/j.tws.2024.112350) (abstract)
Exploring structural and dynamic characteristics of supercooled liquid silver under varying hydrostatic pressures: A molecular dynamics investigation, T EL Hafi and H Jabraoui and O Bajjou and M Mazroui and Y Lachtioui, SOLID STATE COMMUNICATIONS, 392, 115664 (2024). (DOI: 10.1016/j.ssc.2024.115664) (abstract)
Octahedral tilt distortion in negative thermal expansion in the fluorides CaZrF6 and ScF3, KY Zhao and YX Jiao and Q Sun and R He and A Sanson and ZC Zhong and ER Liang and QL Gao, PHYSICAL REVIEW B, 110, 064322 (2024). (DOI: 10.1103/PhysRevB.110.064322) (abstract)
Rheological behavior during thermoplastic deformation of metallic glasses: A molecular dynamic simulation, YY Zhu and TF Shang and JY Yuan and ZX Song and W Luo and JC Zhang and M Li, JOURNAL OF NON- CRYSTALLINE SOLIDS, 645, 123196 (2024). (DOI: 10.1016/j.jnoncrysol.2024.123196) (abstract)
Temperature-dependent hydrogen-induced crack propagation behaviour and mechanism in polycrystalline α-iron: Insights from molecular dynamics simulations, JQ Li and ZY Wu and PB Yin and L Teng and C Zhang and GY Deng and Y Luo and LL Jiang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 85, 500-510 (2024). (DOI: 10.1016/j.ijhydene.2024.08.365) (abstract)
Two-stage work-hardening of a transformable B2-enhanced metallic glass composite by molecular dynamics simulation, SX Li and JQ Wu and XR Chen and MX Zhu and JP Chen and P Xue and YJ Huang and MJ Tan and YZ Yang and XL Fu, COMPOSITES COMMUNICATIONS, 51, 102045 (2024). (DOI: 10.1016/j.coco.2024.102045) (abstract)
Fatigue damage analysis and life prediction of 3D braided SiC/SiC composites with multi-scale approach, JB Han and LM Lei and SH Liu and JC Zhang, COMPOSITE STRUCTURES, 349, 118447 (2024). (DOI: 10.1016/j.compstruct.2024.118447) (abstract)
Highly accurate and efficient potential for bcc iron assisted by artificial neural networks, M Zhang and K Hibi and J Inoue, PHYSICAL REVIEW B, 110, 054110 (2024). (DOI: 10.1103/PhysRevB.110.054110) (abstract)
Stochastic symplectic reduced-order modeling for model-form uncertainty quantification in molecular dynamics simulations in various statistical ensembles, S Kounouho and R Dingreville and J Guilleminot, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 431, 117323 (2024). (DOI: 10.1016/j.cma.2024.117323) (abstract)
Possible metal oxide cathode materials for Al-ion batteries: A first principle study, S Hassani and H Yousefi-Mashhour and MM Kalantarian and M Javaheri and A Massoudi, JOURNAL OF ENERGY STORAGE, 99, 113429 (2024). (DOI: 10.1016/j.est.2024.113429) (abstract)
Surface modification of geopolymer coatings with polymethylhydrosiloxane-tetraethyl orthosilicate (PMHS-TEOS) for inhibiting efflorescence, Y Hu and ZQ Jin and B Pang and ZT Du and XX Li and YX Huang, CONSTRUCTION AND BUILDING MATERIALS, 446, 137914 (2024). (DOI: 10.1016/j.conbuildmat.2024.137914) (abstract)
Mechanism study on the interface enhancement effect of NPBA functional groups on NPBA-HMX, ZK Feng and ZC Wen and HP Li and CT Li and F Wang, MATERIALS TODAY COMMUNICATIONS, 40, 110052 (2024). (DOI: 10.1016/j.mtcomm.2024.110052) (abstract)
Water vapor condensation behavior on different wetting surfaces via molecular dynamics simulation, L Wei and PY Wang and XY Chen and Z Chen, SURFACES AND INTERFACES, 52, 104981 (2024). (DOI: 10.1016/j.surfin.2024.104981) (abstract)
Micromechanical response of graphene coating on nt-TiAl under nanoindentation, H Huang and TH Gao and J Huang and Q Chen and QQ Xiao and YC Liang, PHYSICA B-CONDENSED MATTER, 694, 416424 (2024). (DOI: 10.1016/j.physb.2024.416424) (abstract)
Orientation-related and temperature-dependent continuous grain boundary migration in multi-principal element alloys, H Hu and T Fu and CY Li and MY Duan and DQ Yin and SY Weng and XH Peng, MECHANICS OF MATERIALS, 198, 105132 (2024). (DOI: 10.1016/j.mechmat.2024.105132) (abstract)
Effect of substitution on corrosion inhibition properties of 4-(substituted fluoro, chloro, and amino) Benzophenone derivatives on mild steel in acidic medium: A combined Electrochemical, surface characterization and theoretical approach, S Ravi and S Peters and AJ Selvi, JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS, 165, 105726 (2024). (DOI: 10.1016/j.jtice.2024.105726) (abstract)
Subdiffusive and superdiffusive phonon transport induced significant thermal rectification across a one-dimensional Kapitza interface, RJ Hua and YL Jiang and ZG Zhao and L Shi and YW Chen and SX Liang and RY Dong and YR Song and Y Dong, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 234, 126113 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.126113) (abstract)
Fracture properties of green nano fibrous network with random and aligned fiber distribution: A hierarchical molecular dynamics and peridynamics approach, R Izadi and R Das and N Fantuzzi and P Trovalusci, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 204, 104136 (2024). (DOI: 10.1016/j.ijengsci.2024.104136) (abstract)
Computational insights into the structural, thermodynamic and transport properties of CaF2-MgF2 binary fluoride system at high temperatures, YF Zhang and R Chahal and MM Azeem and S Lam and K Ludwig and U Pal and MC Gao and A Powell and Y Zhong, COMPUTATIONAL MATERIALS SCIENCE, 245, 113294 (2024). (DOI: 10.1016/j.commatsci.2024.113294) (abstract)
Molecular dynamics characterization of the interfacial structure and forces of the methane-ethane sII gas hydrate interface, S Mathews and P Servio and A Rey, COLLOID AND INTERFACE SCIENCE COMMUNICATIONS, 62, 100800 (2024). (DOI: 10.1016/j.colcom.2024.100800) (abstract)
Optimal Toughness in Copolymer Ionogels: Revealing Phase-Separation Evolution via Coarse-Grained Molecular Dynamics Simulation, X Liu and X Wang and XY Zhang and QS Yang, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 16 (2024). (DOI: 10.1142/S1758825124500947) (abstract)
Mineral and cross-linking in collagen fibrils: The mechanical behavior of bone tissue at the nano-scale, J Kamml and C Acevedo and DS Kammer, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 159, 106697 (2024). (DOI: 10.1016/j.jmbbm.2024.106697) (abstract)
Applied Electric Field Effects on Diffusivity and Electrical Double- Layer Thickness, M Masuduzzaman and C Bakli and M Barisik and B Kim, SMALL, 20 (2024). (DOI: 10.1002/smll.202404397) (abstract)
Electric Field-Enhanced Ion Rejection Rate in Freeze Desalination, YX Wang and BL Huang and ZG Li, CHEMPHYSCHEM, 25 (2024). (DOI: 10.1002/cphc.202400397) (abstract)
Molecular dynamics of liquid-electrode interface by integrating Coulomb interaction into universal neural network potential, K Hisama and GV Huerta and M Koyama, JOURNAL OF COMPUTATIONAL CHEMISTRY, 45, 2805-2811 (2024). (DOI: 10.1002/jcc.27487) (abstract)
An insight into annealing mechanism of graphitized structures after irradiation, DB Xiong and D Tsang and JL Song, RADIATION PHYSICS AND CHEMISTRY, 225, 112137 (2024). (DOI: 10.1016/j.radphyschem.2024.112137) (abstract)
Tunable Assembly of Photocatalytic Colloidal Coatings for Antibacterial Applications, C Sofroniou and A Scacchi and HY Le and EE Rodriguez and F D'Agosto and M Lansalot and PSM Dunlop and NG Ternan and I Martín- Fabiani, ACS APPLIED POLYMER MATERIALS, 6, 10298-10310 (2024). (DOI: 10.1021/acsapm.4c01436) (abstract)
Deep learning illuminates spin and lattice interaction in magnetic materials, T Yang and ZF Cai and ZT Huang and WL Tang and RS Shi and A Godfrey and HX Liu and YH Lin and CW Nan and M Ye and LF Zhang and K Wang and H Wang and B Xu, PHYSICAL REVIEW B, 110, 064427 (2024). (DOI: 10.1103/PhysRevB.110.064427) (abstract)
Irida-graphene phonon thermal transport via non-equilibrium molecular dynamics simulations, IM Felix and RM Tromer and LD Machado and DS Galvao and LA Jr Ribeiro and ML Jr Pereira, NANOSCALE, 16 (2024). (DOI: 10.1039/d4nr02669a) (abstract)
Phonon Coherence in Bismuth-Halide Perovskite Cs3Bi2Br9 With Ultralow Thermal Conductivity, YH Li and X Li and B Wei and JJ Liu and FH Pan and HL Wang and P Cheng and HX Zhang and DY Xu and W Bao and JC Wang and LJ Hao and GC Deng and GD Zhang and JW Hong, ADVANCED FUNCTIONAL MATERIALS, 34 (2024). (DOI: 10.1002/adfm.202411152) (abstract)
Molecular Dynamics Analysis of Surface-Modified Carbon Nanoparticle Reinforced Epoxy Resin, KX Zhang and DS Hou and SC Li and MH Wang, LANGMUIR, 40, 18661-18669 (2024). (DOI: 10.1021/acs.langmuir.4c02187) (abstract)
Exploring the Polymorphism of Dicalcium Silicates Using Transfer Learning Enhanced Machine Learning Atomic Potentials, J López-Zorrilla and XM Aretxabaleta and H Manzano, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 7682-7690 (2024). (DOI: 10.1021/acs.jctc.4c00479) (abstract)
Molecular Dynamics Simulations of the Tribology of Diamond-Like Carbon Films in CO2 Fracturing Fluid Environments, PH Xu and YH Liu and JW Liu, ACS APPLIED NANO MATERIALS, 7, 20587-20597 (2024). (DOI: 10.1021/acsanm.4c03576) (abstract)
How Thick is the Air-Water Interface?-A Direct Experimental Measurement of the Decay Length of the Interfacial Structural Anisotropy, AP Fellows and AD Duque and V Balos and L Lehmann and RR Netz and M Wolf and M Thamer, LANGMUIR, 40, 18760-18772 (2024). (DOI: 10.1021/acs.langmuir.4c02571) (abstract)
Adsorption and Diffusion of CH4, N2, and Their Mixture in MIL-101(Cr): A Molecular Simulation Study, YM Shao and SS Wang and LL Huang and SH Ju and XF Fan and W Li, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 69, 4466-4482 (2024). (DOI: 10.1021/acs.jced.4c00233) (abstract)
Giant reversible electrocaloric effect in monolayer group-IV monochalcogenides, X Xu and M Li and X Lin and H Wang, PHYSICAL REVIEW B, 110, 064103 (2024). (DOI: 10.1103/PhysRevB.110.064103) (abstract)
Effects of intergranular hydride precipitation on the mechanical behavior of bicrystalline zirconium: A molecular dynamics-based study, S Patil and A Parashar, MECHANICS OF MATERIALS, 198, 105124 (2024). (DOI: 10.1016/j.mechmat.2024.105124) (abstract)
Effect of local chemical order on monovacancy diffusion in CoNiCrFe high-entropy alloy, SA Ibrahim and T Shi and YD Zhou and J Li and C Zhang and P Zhang and ZX Su and R Gao and CY Lu, JOURNAL OF NUCLEAR MATERIALS, 601, 155335 (2024). (DOI: 10.1016/j.jnucmat.2024.155335) (abstract)
Ignition and combustion of AlH3-nanoparticles: 3-nanoparticles: A molecular dynamics study, GL Li and W Gao and HP Jiang and JP Liu and FY Zhao and SL Jin and ZK Lu, COMBUSTION AND FLAME, 269, 113667 (2024). (DOI: 10.1016/j.combustflame.2024.113667) (abstract)
Atomistic simulations of the thinning process of tantalum/copper heterostructure in wafer containing through silicon via, KZ Xu and YQ Zhou and ZN Yu and YH Gao and YX Chen and X Lei and CG Xiong and WS Lv and FL Zhu, APPLIED SURFACE SCIENCE, 676, 161026 (2024). (DOI: 10.1016/j.apsusc.2024.161026) (abstract)
Triple junction excess energy in polycrystalline metals, N Tuchinda and CA Schuh, ACTA MATERIALIA, 279, 120274 (2024). (DOI: 10.1016/j.actamat.2024.120274) (abstract)
Investigating nanostructure-property relationship of WTaVCr high- entropy alloy via machine learning optimized reactive potential, YH Wu and GS Yan and WS Yu and SP Shen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 32, 2624-2637 (2024). (DOI: 10.1016/j.jmrt.2024.08.068) (abstract)
Size-dependent shock response mechanisms in nanogranular RDX: a reactive molecular dynamics study, XN Huang and CL Ji and XX Ma and LX Hao and F Guo and GC Yang and JC Huang and YS Wen and ZQ Qiao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 23189-23200 (2024). (DOI: 10.1039/d4cp01696c) (abstract)
Computational toolbox for the analysis of protein-glycan interactions, F Nieto-Fabregat and MP Lenza and A Marseglia and C Di Carluccio and A Molinaro and A Silipo and R Marchetti, BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY, 20, 2084-2107 (2024). (DOI: 10.3762/bjoc.20.180) (abstract)
Boosting thermal energy transport across the interface between phase change materials and metals via self-assembled monolayers, ZY Shan and M An and X Zhang and H Zhang and WG Ma, JOURNAL OF PHYSICS-CONDENSED MATTER, 36, 335001 (2024). (DOI: 10.1088/1361-648X/ad48ef) (abstract)
A modified two temperature molecular dynamics (2T-MD) model for cascades, A Rojano and RJ Hunt and JP Crocombette and ST Murphy, JOURNAL OF PHYSICS-CONDENSED MATTER, 36, 335901 (2024). (DOI: 10.1088/1361-648X/ad4941) (abstract)
Finite-temperature properties of the antiferroelectric perovskite PbZrO3 from a deep-learning interatomic potential, HZ Zhang and HC Thong and L Bastogne and CR Gui and X He and P Ghosez, PHYSICAL REVIEW B, 110, 054109 (2024). (DOI: 10.1103/PhysRevB.110.054109) (abstract)
Molecular Dynamics Investigation of Erosion Behavior and Mechanism of TiN Coatings at the Nanoscale: Implications for Wear in Oil Fracturing Environment, H Tong and Y Yang and YH Liu and XH Zhu and XW Wang and X Zhao, ACS APPLIED NANO MATERIALS, 7, 21005-21017 (2024). (DOI: 10.1021/acsanm.4c04019) (abstract)
Role of Underlying Substrates on the Interfacial Thermal Transport in Supported Graphene Nanochannels: Implications of Thermal Translucency, D Becerra and JH Walther and HA Zambrano, NANO LETTERS, 24, 12054-12061 (2024). (DOI: 10.1021/acs.nanolett.4c02106) (abstract)
Molecular dynamics simulations of microscopic structural transition and macroscopic mechanical properties of magnetic gels, XF Wei and G Junot and R Golestanian and X Zhou and YT Wang and P Tierno and FL Meng, JOURNAL OF CHEMICAL PHYSICS, 161, 074902 (2024). (DOI: 10.1063/5.0210769) (abstract)
A statistical analysis of the first stages of freezing and melting of Lennard-Jones particles: Number and size distributions of transient nuclei, P Porion and J Puibasset, JOURNAL OF CHEMICAL PHYSICS, 161, 074501 (2024). (DOI: 10.1063/5.0216704) (abstract)
Microscopic strengthening and failure mechanisms of graphene/Al composite: A molecular dynamics study, HJ Guo and XY Sun and L Chen and YH Zhao and KQ Shen and XS Kong, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 34, 720-730 (2024). (DOI: 10.1016/j.pnsc.2024.06.009) (abstract)
Constructing a temperature transferable coarse-grained model of cis-1,4-polyisoprene with the structural and thermodynamic consistency aided by machine learning, JX Zhang and HX Guo, POLYMER, 311, 127516 (2024). (DOI: 10.1016/j.polymer.2024.127516) (abstract)
Room-temperature solution processed silicon nanocluster: Theory prediction and experiment achievement, DY Hou and PF Li and LM Wang and JR Zhang and ZB Zhang and J Jiang, CHEMICAL ENGINEERING SCIENCE, 300, 120610 (2024). (DOI: 10.1016/j.ces.2024.120610) (abstract)
Probing the influence of boron nitride doping on the two-dimensional qHP C 60 monolayer: An investigation integrating first-principles and classical approaches, S Yadav and S Sadhukhan and VK Yadav, APPLIED SURFACE SCIENCE, 676, 161003 (2024). (DOI: 10.1016/j.apsusc.2024.161003) (abstract)
Unveiling mechanisms of blocking polysulfides by carbon nanotubes, JJ He and XD Li, APPLIED SURFACE SCIENCE, 676, 161021 (2024). (DOI: 10.1016/j.apsusc.2024.161021) (abstract)
Deep insights into the sodium transport mechanism and phase evolution in Na4VP2O9 cathode/anode material, LY Tang and YM Kang and M Shui, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 195, 112273 (2024). (DOI: 10.1016/j.jpcs.2024.112273) (abstract)
Shock-induced phase transition and damage in nano-polycrystalline graphite affected by grain boundaries, JJ Liu and H Tian and F Li and P Zuo, COMPUTATIONAL MATERIALS SCIENCE, 245, 113303 (2024). (DOI: 10.1016/j.commatsci.2024.113303) (abstract)
Damage kinetics in high-temperature irradiated Ni crystals, C Mieszczynski and E Wyszkowska and P Jozwik and K Skrobas and M Barlak and R Ratajczak and A Kosinska and W Chrominski and K Lorenz, APPLIED SURFACE SCIENCE, 676, 160991 (2024). (DOI: 10.1016/j.apsusc.2024.160991) (abstract)
Investigating the influence of graphene coating thickness on Al0.3CoCrFeNi high-entropy alloy using molecular dynamics simulation, GH Zhao and ZM Liu and P Zhang and J Li and HY Li and LF Ma, SURFACE & COATINGS TECHNOLOGY, 493, 131255 (2024). (DOI: 10.1016/j.surfcoat.2024.131255) (abstract)
A highly-selective biomimetic potassium channel, JL Zhu and H Qiu and WL Guo, NATIONAL SCIENCE REVIEW, 11, nwae242 (2024). (DOI: 10.1093/nsr/nwae242) (abstract)
Simulating Crystallization in a Colloidal System Using State Predictive Information Bottleneck Based Enhanced Sampling, VJ Meraz and ZY Zou and P Tiwary, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 8207-8214 (2024). (DOI: 10.1021/acs.jpcb.4c02740) (abstract)
Unraveling the Roles of Ionic Size and Hydrogen Bonding in Electric Field-Driven Ion Emission from Hydroxylamine Nitrate-Based Ionic Liquids, LP Su and ZP Yao and WY He and H Yan and Y Tian and XY Lei and SQ Li, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 8183-8193 (2024). (DOI: 10.1021/acs.jpcb.4c02942) (abstract)
Atomistic investigation of interface-dominated deformation mechanisms in nanolayered Cu-Ag eutectic alloy, HT Xie and HF Zhou and HB Chew and RZ Li, JOURNAL OF MATERIALS SCIENCE, 59, 15382-15398 (2024). (DOI: 10.1007/s10853-024-10109-5) (abstract)
Nanoscale Iron (Fe3O4) Surface Charge Controls Fusarium Suppression and Nutrient Accumulation in Tomato (Solanum lycopersicum L.), CY Deng and YH Wang and C Castillo and YN Zhao and WD Xu and JP Lian and K Rodriguez-Otero and HJ Brown and K Cota-Ruiz and WH Elmer and CO Dimkpa and JP Giraldo and Y Wang and R Hernandez and JC White, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 12, 13285-13296 (2024). (DOI: 10.1021/acssuschemeng.4c04800) (abstract)
Thermal Rectification Modulation of Parallel Multiple Carbon/Boron Nitride Heteronanotubes, S Wang and YG Liu and N Wu and ZB Xing, ACS APPLIED MATERIALS & INTERFACES, 16, 46619-46633 (2024). (DOI: 10.1021/acsami.4c10105) (abstract)
Equilibrium and non-equilibrium molecular dynamics simulation of thermo-osmosis: enhanced effects on polarised graphene surfaces, M Ouadfel and S Merabia and Y Yamaguchi and L Joly, MOLECULAR PHYSICS, 122 (2024). (DOI: 10.1080/00268976.2024.2392016) (abstract)
Friction of graphene on a substrate with a cavity defect, P Zhou and ZL Huo and TC Chang, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 67, 2834-2841 (2024). (DOI: 10.1007/s11431-023-2634-9) (abstract)
Investigating the potential of NH2-Functionalized MIL-53(Fe) nanoparticle as a carrier for 5-fluorouracil through molecular dynamics simulation, N Farzi and S Jafari, MATERIALS CHEMISTRY AND PHYSICS, 327, 129831 (2024). (DOI: 10.1016/j.matchemphys.2024.129831) (abstract)
Adsorption behavior and selective regulation of tartaric acid at solid- liquid interface: For ilmenite flotation separation, JH Li and YH Shao and W Xiao and CJ Liu and R Li and HQ Chen and X Meng, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 702, 135122 (2024). (DOI: 10.1016/j.colsurfa.2024.135122) (abstract)
Evolution of Polymer Melt Conformation and Entanglement under High-Rate Elongational Flow, JP Zhang and LC Ma and YJ Ruan and YY Lu and LJ An, CHINESE JOURNAL OF POLYMER SCIENCE, 42, 2021-2029 (2024). (DOI: 10.1007/s10118-024-3170-0) (abstract)
Exploring Nonlinear Rheological Behaviors in Entangled Semi-flexible Polymer Melts, LC Ma and YJ Ruan and ZH Wang and YY Lu and LJ An, CHINESE JOURNAL OF POLYMER SCIENCE, 42, 1811-1823 (2024). (DOI: 10.1007/s10118-024-3162-0) (abstract)
Numerical study of titanium film ablation under different ultrafast laser parameters: a molecular dynamics simulation combined with a two- temperature model, LC Cao and JT Wang and WX Hu and CY Wu and S Liu and LB Zhang and Z Wang, APPLIED OPTICS, 63, 6444-6455 (2024). (DOI: 10.1364/AO.531133) (abstract)
Wear-resistant CrCoNi nanocrystalline film via friction-driven surface segregation, Q Zhou and ZC Jiao and ZB Huang and YR Shi and YL Li and CH Yin and HF Wang and HC Pinto and C Greiner and WM Liu, ACTA MATERIALIA, 279, 120299 (2024). (DOI: 10.1016/j.actamat.2024.120299) (abstract)
Chirality effects in molecular chainmail, AR Klotz and CJ Anderson and MS Dimitriyev, SOFT MATTER, 20, 7044-7058 (2024). (DOI: 10.1039/d4sm00729h) (abstract)
Classical and reactive simulations of plastic co-pyrolysis: Effects of polystyrene and its fragments on product yields, aggregation, and reaction mechanisms, S Baeck and YK Lee and H Lee, CHEMICAL ENGINEERING JOURNAL, 497, 154857 (2024). (DOI: 10.1016/j.cej.2024.154857) (abstract)
Phase separation in soft repulsive polymer mixtures: foundation and implication for chromatin organization, N Iso and Y Norizoe and T Sakaue, SOFT MATTER, 20, 6848-6856 (2024). (DOI: 10.1039/d4sm00309h) (abstract)
Prediction of aptamer affinity using an artificial intelligence approach, A Fallah and SA Havaei and H Sedighian and R Kachuei and AAI Fooladi, JOURNAL OF MATERIALS CHEMISTRY B, 12, 8825-8842 (2024). (DOI: 10.1039/d4tb00909f) (abstract)
Modeling-driven materials by design for conjugated polymers: insights into optoelectronic, conformational, and thermomechanical properties, ZF Li and SA Tolba and Y Wang and A Alesadi and WJ Xia, CHEMICAL COMMUNICATIONS, 60 (2024). (DOI: 10.1039/d4cc03217a) (abstract)
Revisiting Aspirin Polymorphic Stability Using a Machine Learning Potential, S Hattori and Q Zhu, ACS OMEGA, 9, 36589-36599 (2024). (DOI: 10.1021/acsomega.4c04782) (abstract)
Twist Angle-Dependent Phonon Hybridization in WSe2/WSe2 Homobilayer, KP Bera and D Solanki and S Mandal and R Biswas and T Taniguchi and K Watanabe and V Raghunathan and M Jain and AK Sood and A Das, ACS NANO, 18, 24379-24390 (2024). (DOI: 10.1021/acsnano.4c06767) (abstract)
Effects of normal strain on pyramidal I and II ⟨c plus a⟩ screw dislocation mobility and structure in single-crystal magnesium, ST Oyinbo and R Matsumoto, NANOTECHNOLOGY REVIEWS, 13, 20240082 (2024). (DOI: 10.1515/ntrev-2024-0082) (abstract)
Water and Carbon Dioxide Capillary Bridges in Nanoscale Slit Pores: Effects of Temperature, Pressure, and Salt Concentration on the Water Contact Angle, AP Camargo and A Jusufi and AG Lee and J Koplik and JF Morris and N Giovambattista, LANGMUIR, 40, 18439-18450 (2024). (DOI: 10.1021/acs.langmuir.4c01185) (abstract)
A Coarse-Grained SPICA Makeover for Solvated and Bare Sodium and Chloride Ions, J Prabhu and M Frigerio and E Petretto and P Campomanes and S Salentinig and S Vanni, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 7624-7634 (2024). (DOI: 10.1021/acs.jctc.4c00529) (abstract)
Evidence of nuclear quadrupole interaction in BaTi0.7Sn0.3O3 0.7 Sn 0.3 O 3 relaxor around dielectric maxima: A synchrotron-based 119 Sn hyperfine interaction study, M Dhanetwal and A Surampalli and S Velten and D Prajapat and A Panchwanee and S Mukherjee and C Mondal and G Bera and I Sergeev and VR Reddy, PHYSICAL REVIEW B, 110, 054205 (2024). (DOI: 10.1103/PhysRevB.110.054205) (abstract)
Atomistic insights into role of urea additive in lithium nanoparticles formation, RT He and KH Luo, CHEMICAL ENGINEERING JOURNAL, 497, 154822 (2024). (DOI: 10.1016/j.cej.2024.154822) (abstract)
Exceptionally low thermal conductivity in simple two-dimensional SiS: anomalous emergence of rattling phonon modes in non-caged materials, TT Zhang and LY Zhu, JOURNAL OF MATERIALS CHEMISTRY C, 12, 15578-15587 (2024). (DOI: 10.1039/d4tc02208d) (abstract)
Interfacial thermal conductance in 2D WS2/MoSe2 and MoS2/MoSe2 lateral heterostructures, SH Xu and PC Wu and YP Chen, COMPUTATIONAL MATERIALS SCIENCE, 245, 113282 (2024). (DOI: 10.1016/j.commatsci.2024.113282) (abstract)
Accelerating Discovery of Water Stable Metal-Organic Frameworks by Machine Learning, ZM Zhang and FS Pan and SA Mohamed and CX Ji and K Zhang and JW Jiang and ZY Jiang, SMALL, 20 (2024). (DOI: 10.1002/smll.202405087) (abstract)
Molecular dynamics simulations on ferroelectricity of AlN thin films, BH Deng and J Shi and YF Shi, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 107, 7850-7857 (2024). (DOI: 10.1111/jace.20063) (abstract)
Pizza3: A general simulation framework to simulate food-mechanical and food-deconstruction problems, W Jenkinson and B Guthrie and D Flick and O Vitrac, FOOD RESEARCH INTERNATIONAL, 194, 114908 (2024). (DOI: 10.1016/j.foodres.2024.114908) (abstract)
Grafting Kinetics and Compatibility Simulation in Surface Modification of Cellulose Nanocrystals with Poly(lactic acid) for Composites, Y Zhang and P Lan and ZC Yu and T Xia and N Lin, MACROMOLECULES, 57, 7689-7700 (2024). (DOI: 10.1021/acs.macromol.4c01171) (abstract)
High Interfacial Thermal Conductance in Graphite-Diamond Hybrids, XY Li and D Jin and SC Ding and GC Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 14500-14506 (2024). (DOI: 10.1021/acs.jpcc.4c03868) (abstract)
Theoretical investigation of supramolecular organic framework membranes for hydrogen purification, HT Zhang and DF Yang and MJ Guan and JN Xu and Q Li and MM Cai and ZN Yu and QZ Liu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 84, 53-62 (2024). (DOI: 10.1016/j.ijhydene.2024.08.186) (abstract)
Growth mechanism of a batch deposited SiC coating on large-size graphite plates based on multi-scale simulation, CT Zheng and HM Li and HY Li and HL Liu and DQ Wei and BL Zhang and XL Liao and H Li and Y Zhong and TS Yang, JOURNAL OF CRYSTAL GROWTH, 646, 127851 (2024). (DOI: 10.1016/j.jcrysgro.2024.127851) (abstract)
Revealing Phase Transitions in Poly(Ethylene Oxide)-Based Electrolyte for Room-Temperature Solid-State Batteries, N Ding and SW Chien and TLD Tam and XD Li and G Wu and WJ Lee and SY Chiam and YS Meng and DWH Fam, ADVANCED ENERGY MATERIALS, 14 (2024). (DOI: 10.1002/aenm.202402986) (abstract)
Accelerating Fourth-Generation Machine Learning Potentials Using Quasi- Linear Scaling Particle Mesh Charge Equilibration, M Gubler and JA Finkler and MR Schäfer and J Behler and S Goedecker, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 7264-7271 (2024). (DOI: 10.1021/acs.jctc.4c00334) (abstract)
Mechanistic insights into condensate formation of human liver-type phosphofructokinase by stochastic modeling approaches, HW Kang and L Nguyen and SG An and M Kyoung, SCIENTIFIC REPORTS, 14, 19011 (2024). (DOI: 10.1038/s41598-024-69534-w) (abstract)
Microscopic insights into the aggregation dynamics behavior and tribological properties of graphene, F Qiu and H Song and ZQ Yang and ZY Lu and WM Feng and XG Hu, TRIBOLOGY INTERNATIONAL, 200, 110124 (2024). (DOI: 10.1016/j.triboint.2024.110124) (abstract)
Whether nano hydrophilic spots control the condensation pattern: The mechanism of critical wettability, ZJ Wang and SY Wang and DQ Wang and YR Yang and XD Wang and DJ Lee, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 158, 107952 (2024). (DOI: 10.1016/j.icheatmasstransfer.2024.107952) (abstract)
Thermal conductivity of boronated-holey graphene under mechanical strain: Insights from molecular dynamics, M Rezaeian and Y Bahari and D Bandi and A Montazeri and M Jahaninasab and A Rajabpour, PHYSICA B-CONDENSED MATTER, 693, 416400 (2024). (DOI: 10.1016/j.physb.2024.416400) (abstract)
Thermal conversion studies of lignin pyrolysis and the catalytic effect of fe: A reactive molecular dynamics study, WM Zhan and KJ Li and Z Liang and YS Bu and Z Sun and CH Jiang and JL Zhang and S Ren, JOURNAL OF THE ENERGY INSTITUTE, 117, 101795 (2024). (DOI: 10.1016/j.joei.2024.101795) (abstract)
Exploring mesophase formation: Structural characterization approaches in a soft sphere model, MVU Wassermann and ER Soulé and C Balbuena, JOURNAL OF MOLECULAR LIQUIDS, 411, 125713 (2024). (DOI: 10.1016/j.molliq.2024.125713) (abstract)
Liquid thermophysical properties of Ag-Si alloy based on deep learning potential, H Chen and Q Wang and R Xiao and H Wang, COMPUTATIONAL MATERIALS SCIENCE, 245, 113293 (2024). (DOI: 10.1016/j.commatsci.2024.113293) (abstract)
Graded h-BNC for nanoscale antifouling, TQ Ying and JT Leng and Y Chen and TC Chang, APPLIED SURFACE SCIENCE, 675, 160941 (2024). (DOI: 10.1016/j.apsusc.2024.160941) (abstract)
Effect of water loading on the stability of pristine and defective UiO-66, E Acuna-Yeomans and PJ Goosen and JJ Gutiérrez-Sevillano and D Dubbeldam and S Calero, JOURNAL OF MATERIALS CHEMISTRY A, 12, 25233-25243 (2024). (DOI: 10.1039/d4ta04252b) (abstract)
The impact of molecular configuration on the bond breaking rates of hydrocarbons: a computational study, J Wang and ZL Li and WL Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 23372-23385 (2024). (DOI: 10.1039/d4cp02271h) (abstract)
Molecular dynamics study of sintering of faceted cubic boron nitride nanoparticles at high temperatures, HF Lee and K Esfarjani and A Pelegri and SD Tse, JOURNAL OF AEROSOL SCIENCE, 182, 106441 (2024). (DOI: 10.1016/j.jaerosci.2024.106441) (abstract)
Gas permeability, diffusivity, and solubility in polymers: Simulation- experiment data fusion and multi-task machine learning, BK Phan and KH Shen and R Gurnani and H Tran and R Lively and R Ramprasad, NPJ COMPUTATIONAL MATERIALS, 10, 186 (2024). (DOI: 10.1038/s41524-024-01373-9) (abstract)
Study on the Erosion Resistance of Different TiN Crystal Planes by Molecular Dynamics, Y Yang and H Tong and YH Liu and X Zhao, LANGMUIR, 40, 18324-18337 (2024). (DOI: 10.1021/acs.langmuir.4c02355) (abstract)
High Temperature Induced Low Friction and Wear in a-C:Si via Formation of a "H Passivation Layer/a-SiO2/H Passivation Layer" Structure in a Humid Environment, SF Lu and FL Duan, LANGMUIR, 40, 18078-18088 (2024). (DOI: 10.1021/acs.langmuir.4c01667) (abstract)
Influence of Graphene Oxide Mass Fraction on the Mechanical Properties of Polyamide-Based 6,6 Composites, Q Chen and ZX Guo and WJ Niu and Z Tai and GB Chai and JG Liang and LB Xin, ACS APPLIED NANO MATERIALS, 7, 19894-19903 (2024). (DOI: 10.1021/acsanm.4c01153) (abstract)
Rapid Fabrication of Antilunar Dust Aluminum Surface by Nanosecond Laser Etching, X Wang and H Shao and GY Zhang and HY Zhang and JY Yan and YM Zhu and J Zhang and WD Wang and Z Yang and CY Tang, ACS APPLIED MATERIALS & INTERFACES, 16, 45678-45686 (2024). (DOI: 10.1021/acsami.4c08100) (abstract)
Fully resolved simulations of micro-unit composite fuel in hydroxyl- terminated polybutadiene (HTPB): Al@AP, XY Chang and MJ Wen and QZ Chu and KH Luo and DP Chen, CHEMICAL ENGINEERING JOURNAL, 497, 154783 (2024). (DOI: 10.1016/j.cej.2024.154783) (abstract)
Atomistic evidence of nucleation mechanism for the direct graphite-to- diamond transformation, D Luo and LX Yang and HX Xie and S Srinivasan and JS Tian and S Sankaranarayanan and I Arslan and WE Yang and HK Mao and JG Wen, CARBON, 229, 119538 (2024). (DOI: 10.1016/j.carbon.2024.119538) (abstract)
A novel void healing mechanism in cold sprayed nanostructured coating via grain boundary migration under low-temperature sintering, D Ouyang and ZY Liu and YC Xie and C Zhang and L Zhang and L Liu, ADDITIVE MANUFACTURING, 91, 104347 (2024). (DOI: 10.1016/j.addma.2024.104347) (abstract)
Grand canonically optimized grain boundary phases in hexagonal close- packed titanium, EZ Chen and TW Heo and BC Wood and M Asta and T Frolov, NATURE COMMUNICATIONS, 15, 7049 (2024). (DOI: 10.1038/s41467-024-51330-9) (abstract)
The onset of aerosol Au nanoparticle crystallization: accretion & explosive nucleation, Y Wang and E Goudeli, NANOSCALE, 16, 17942-17953 (2024). (DOI: 10.1039/d4nr02359e) (abstract)
Thermal transport in fullerene-based molecular junctions: molecular dynamics simulations, J Li and JJ Wang and D Segal, JOURNAL OF PHYSICS- CONDENSED MATTER, 36, 325901 (2024). (DOI: 10.1088/1361-648X/ad459b) (abstract)
Generating proton-disordered ice configurations using orientational simulated annealing, VF Cândido and RGD Veiga and M de Koning, JOURNAL OF CHEMICAL PHYSICS, 161, 066101 (2024). (DOI: 10.1063/5.0220111) (abstract)
Atomic cluster expansion potential for large scale simulations of hydrocarbons under shock compression, JT Willman and R Perriot and C Ticknor, JOURNAL OF CHEMICAL PHYSICS, 161, 064303 (2024). (DOI: 10.1063/5.0213560) (abstract)
Conversion of plastic work to heat in crystal Cu: A microscopic view by molecular simulations, RH Shi and P Xiao and R Yang and J Wang, JOURNAL OF APPLIED PHYSICS, 136, 065102 (2024). (DOI: 10.1063/5.0213106) (abstract)
Self-Scrolling of a Graphyne Ribbon Near a CNT in Multiphysical Environments, B Song and K Cai and J Ma and QH Qin, SMALL, 20 (2024). (DOI: 10.1002/smll.202402083) (abstract)
Strength of 2D glasses explored by machine-learning force fields, PJ Shi and ZP Xu, JOURNAL OF APPLIED PHYSICS, 136, 064304 (2024). (DOI: 10.1063/5.0215663) (abstract)
Effect of grain boundary segregation of rare earth element on deformation behavior of Mg alloys, S Li and HY Song, JOURNAL OF APPLIED PHYSICS, 136, 064301 (2024). (DOI: 10.1063/5.0219468) (abstract)
i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations, Y Litman and V Kapil and YMY Feldman and D Tisi and T Begusic and K Fidanyan and G Fraux and J Higer and M Kellner and TE Li and ES Pós and E Stocco and G Trenins and B Hirshberg and M Rossi and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 161, 062504 (2024). (DOI: 10.1063/5.0215869) (abstract)
A generalized van't Hoff relation for the temperature dependence of complex-valued nonlinear spectra, AK Borkowski and HS Senanayake and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 161, 064114 (2024). (DOI: 10.1063/5.0220236) (abstract)
Adsorption and Solvation Modulate Rhodamine B Diffusion in Ethanol/Water-Filled Anodic Alumina Nanopores, H Rashidi and A Nathani and XY Wang and MJ Servis and T Ito and DA Higgins, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 14326-14336 (2024). (DOI: 10.1021/acs.jpcc.4c03189) (abstract)
Accuracy and limitations of the bond polarizability model in modeling of Raman scattering from molecular dynamics simulations, A Paul and M Rubenstein and A Ruffino and S Masiuk and JE Spanier and I Grinberg, JOURNAL OF CHEMICAL PHYSICS, 161, 064305 (2024). (DOI: 10.1063/5.0217227) (abstract)
Modeling stable cavitation of coated microbubbles: A framework integrating smoothed dissipative particle dynamics and the Rayleigh- Plesset equation, PH Nguyen, JOURNAL OF CHEMICAL PHYSICS, 161, 064110 (2024). (DOI: 10.1063/5.0220395) (abstract)
Bandgap tuning in ZnxCd1-xTe superlattices through variable atomic ordering, V Barone and RJ Ellingson and SV Khare, JOURNAL OF CHEMICAL PHYSICS, 161, 064703 (2024). (DOI: 10.1063/5.0221674) (abstract)
Dual-phase microporous polymer nanofilms by interfacial polymerization for ultrafast molecular separation, TH Lee and M Balcik and WN Wu and I Pinnau and ZP Smith, SCIENCE ADVANCES, 10, eadp6666 (2024). (DOI: 10.1126/sciadv.adp6666) (abstract)
Molecular dynamics of thermally assisted depinning and spreading of the exuded droplet from liquid-containing nanopore, GT Zhang and SF Chen and ZC Wang and BH Tong and YH Sun and DY Tu, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 158, 107873 (2024). (DOI: 10.1016/j.icheatmasstransfer.2024.107873) (abstract)
A "bond-focused" local atomic environment representation for a high throughput solute interaction spectrum analysis, TP Matson and CA Schuh, ACTA MATERIALIA, 278, 120275 (2024). (DOI: 10.1016/j.actamat.2024.120275) (abstract)
Experimental and molecular dynamics study of the hydrogen embrittlement behavior of X52 steel: Analysis of abnormal hydrogen embrittlement susceptibility, R Zhang and C Yuan and CW Liu and CL Wang and XS Xu and JX Zhang and YX Li, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 83, 987-1002 (2024). (DOI: 10.1016/j.ijhydene.2024.08.183) (abstract)
Disruptive atomic jumps induce grain boundary stagnation, XY Song and C Deng, ACTA MATERIALIA, 278, 120283 (2024). (DOI: 10.1016/j.actamat.2024.120283) (abstract)
Environment-adaptive machine learning potentials, NC Nguyen and D Sema, PHYSICAL REVIEW B, 110, 064101 (2024). (DOI: 10.1103/PhysRevB.110.064101) (abstract)
Nonperturbative simulation of anharmonic rattler dynamics in type-I clathrates with vibrational dynamical mean-field theory, D Jasrasaria and TC Berkelbach, PHYSICAL REVIEW B, 110, 064312 (2024). (DOI: 10.1103/PhysRevB.110.064312) (abstract)
Ferroelastic twin walls for neuromorphic device applications, GM Lu and EKH Salje, FRONTIERS IN MATERIALS, 11, 1406853 (2024). (DOI: 10.3389/fmats.2024.1406853) (abstract)
Far-from-equilibrium solid-liquid interfacial properties of aluminum, Y Yin and YQ Zhu and SJ Liu and DY Zheng and M Yi, ACTA MATERIALIA, 278, 120279 (2024). (DOI: 10.1016/j.actamat.2024.120279) (abstract)
Smartphone detector examination for transportation mode identification utilizing imbalanced maximizing-area under the curve proximal support vector machine, ZH Dai and TS Huang, SIGNAL IMAGE AND VIDEO PROCESSING, 18, 8361-8377 (2024). (DOI: 10.1007/s11760-024-03479-5) (abstract)
Atomic Fracture Mechanism in Suspended 2D Transition Metal Dichalcogenides, YH Ma and RC Luo and SH Tian and YJ Ji and SJ Pennycook and YY Liu and QZ Yuan and W Zhou, ADVANCED FUNCTIONAL MATERIALS, 34 (2024). (DOI: 10.1002/adfm.202409839) (abstract)
Thermal transport of alkali halide aqueous solutions: a non-equilibrium molecular dynamics investigation, F Bresme and E Vasey, MOLECULAR PHYSICS, 122 (2024). (DOI: 10.1080/00268976.2024.2388302) (abstract)
Is it possible to overheat ice? The activated melting of TIP4P/Ice at solid-vapour coexistence., L Baran and P Llombart and EG Noya and LG Macdowell, MOLECULAR PHYSICS, 122 (2024). (DOI: 10.1080/00268976.2024.2388800) (abstract)
Temperature-Induced Phase Transition in 2D Alkylammonium Lead Halide Perovskites: A Molecular Dynamics Study, R Namakian and MA Garzon and Q Tu and A Erdemir and W Gao, ACS NANO, 18, 22926-22937 (2024). (DOI: 10.1021/acsnano.4c03903) (abstract)
Molecular insights into vibration-induced phase change dynamics of low- boiling-point refrigerant, XW Lin and LF Zhang and Y Jiang and Y Liang and ZF Zhou, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 233, 126053 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.126053) (abstract)
A coarse-grained modeling scheme to characterize thermal transport properties in thermoplastic polymers, T Yoo and M Cho and T Kim and H Chung and YS Lee and S Yang, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 158, 107908 (2024). (DOI: 10.1016/j.icheatmasstransfer.2024.107908) (abstract)
Thermal and electronic properties of borophene in two-dimensional lateral graphene-borophene heterostructures empowered by machine- learning approach, JL Chen and ZX Wang and JJ Ma and ZY Cao and KX Li and JF Zhang, CARBON, 229, 119533 (2024). (DOI: 10.1016/j.carbon.2024.119533) (abstract)
Rational utilization of the size and electronic effect of inhibitors enabling high polishing rate with minimum corrosion in copper chemical mechanical polishing, PF Chang and ZS Huang and YL Chen and HQ Ling and YW Wu and M Li and Y Shacham-Diamand and T Hang, APPLIED SURFACE SCIENCE, 674, 160919 (2024). (DOI: 10.1016/j.apsusc.2024.160919) (abstract)
Molecular dynamics study on the viscosity of hydraulic oil in the deep- sea environment, MJ Shen and F Zhang and YS Liu and XP Zhou, JOURNAL OF MOLECULAR LIQUIDS, 411, 125716 (2024). (DOI: 10.1016/j.molliq.2024.125716) (abstract)
Anisotropic spreading on chemically heterogeneous surfaces: Insights from contact line approach, JN Fan and YQ Li and XY Hong and HA Wu and FC Wang, APPLIED SURFACE SCIENCE, 674, 160907 (2024). (DOI: 10.1016/j.apsusc.2024.160907) (abstract)
Insights into hydro thermal gasification process of microplastic polyethylene via reactive molecular dynamics simulations, DT Ha and HD Tong and TT Trinh, SCIENTIFIC REPORTS, 14, 18771 (2024). (DOI: 10.1038/s41598-024-69337-z) (abstract)
Comparative study of the reductive decomposition reaction of ethylene carbonate in lithium battery electrolyte: a ReaxFF molecular dynamics study, JQ Gao and RT He and KH Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 22189-22207 (2024). (DOI: 10.1039/d3cp05626k) (abstract)
Geometric Variability-Aware Thermal Characteristics Modeling of Nanoscale Silicon Gate-All-around Nanowire Transistor, XY Feng and K Luo and GH Zhan and LJ Xu and QZ Xu and ZH Wu, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 221 (2024). (DOI: 10.1002/pssa.202400435) (abstract)
Anchoring Cs+ Ions on Carbon Vacancies for Selective CO2 Electroreduction to CO at High Current Densities in Membrane Electrode Assembly Electrolyzers, YH Sun and JX Chen and XM Du and JW Cui and X Chen and CH Wu and XM Yang and LQ Liu and JH Ye, ANGEWANDTE CHEMIE- INTERNATIONAL EDITION, 63 (2024). (DOI: 10.1002/anie.202410802) (abstract)
Molecule Design for Non-Aqueous Wide-Temperature Electrolytes via the Intelligentized Screening Method, T Qin and HY Yang and L Wang and WR Xue and N Yao and Q Li and X Chen and XK Yang and XQ Yu and Q Zhang and H Li, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 63, e202408902 (2024). (DOI: 10.1002/anie.202408902) (abstract)
Five-Site Water Models for Ice and Liquid Water Generated by a Series- Parallel Machine Learning Strategy, J Wang and HT Hei and YG Zheng and HW Zhang and HF Ye, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 7533-7545 (2024). (DOI: 10.1021/acs.jctc.4c00440) (abstract)
Docking-based computational analysis of guava (Psidium guajava) leaves derived bioactive compounds as a coagulation factor IXa inhibitor, JG De Luna and SCB Gonzales and JJM Nuqui and ES Capinding and CD Sacdalan, RSC ADVANCES, 14, 25579-25585 (2024). (DOI: 10.1039/d4ra04709e) (abstract)
Nacre-like surface nanolaminates enhance fatigue resistance of pure titanium, Y Zhang and CY He and Q Yu and X Li and XG Wang and Y Zhang and J Wang and C Jiang and YF Jia and XC Zhang and BH Sun and RO Ritchie and ST Tu, NATURE COMMUNICATIONS, 15, 6917 (2024). (DOI: 10.1038/s41467-024-51423-5) (abstract)
Synthesis and theoretical studies of the conformational behaviour of N-vinylcaprolactam/N-vinylimidazole copolymers in selective solvent, AI Barabanova and AV Vorozheykina and MK Glagolev and PV Komarov and AR Khokhlov, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 9, 1017-1022 (2024). (DOI: 10.1039/d4me00085d) (abstract)
Enhancing the thermal conductivity of semiconductor thin films via phonon funneling, CJ Dionne and S Thakur and N Scholz and P Hopkins and A Giri, NPJ COMPUTATIONAL MATERIALS, 10, 177 (2024). (DOI: 10.1038/s41524-024-01364-w) (abstract)
Enhanced energy absorption in high entropy alloys with octet lattice nanostructures, VL Nguyen and MQ Doan and HT Dang and DTH Hue and TQ Bui and K Kim and VH Dinh and LV Lich, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 303, 113013 (2024). (DOI: 10.1016/j.ijsolstr.2024.113013) (abstract)
Fracture of Ti3C2-TiO2 atomically thin films, JY Dai and CJ Wei and CL Wu, EXTREME MECHANICS LETTERS, 71, 102211 (2024). (DOI: 10.1016/j.eml.2024.102211) (abstract)
Room temperature dislocation loop dynamics in body-centered cubic refractory multi-principal element alloys, PF Mcnutt and MR Jones and P Garg and IJ Beyerlein, COMPUTATIONAL MATERIALS SCIENCE, 244, 113280 (2024). (DOI: 10.1016/j.commatsci.2024.113280) (abstract)
Toward an atomic-scale understanding of competitive adsorption between ions and molecules near aqueous interfaces, YF Mao and H Qin and WX Huang and YS Lei and XJ Gao and TH Zhou and DL Wu and LQ Xu, CHEMICAL ENGINEERING JOURNAL, 495, 153699 (2024). (DOI: 10.1016/j.cej.2024.153699) (abstract)
Atomistic-to-continuum modeling of carbon foam: A new approach to finite element simulation, C Ugwumadu and W Downs and C O'Brien and R Thapa and R III Olson and B Wisner and M Ali and J Trembly and Y Al- Majali and DA Drabold, CARBON, 229, 119506 (2024). (DOI: 10.1016/j.carbon.2024.119506) (abstract)
Study on Thermophysical Properties and Phase Change Regulation Mechanism of Optically-Controlled Phase Change Materials: Synthesis, Crystal Structure and Molecular Dynamics, Y Wang and LS Sheng and B Xu and J Shi and ZQ Chen, SMALL, 20 (2024). (DOI: 10.1002/smll.202404184) (abstract)
Mechanisms of ice crystal growth in nanoconfined spaces of cementitious composites at low temperatures: Insights from molecular dynamics simulations, ZY Wang and YX Zhou and Y Feng and JJ Zhang and R Yu and ZC Yu, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 107, 8396-8414 (2024). (DOI: 10.1111/jace.20047) (abstract)
Investigation of the tribological behaviors for 4H-SiC substrate under different lubrication conditions, YQ Zhou and KZ Xu and WS Lv and YH Gao and FL Zhu, WEAR, 556, 205537 (2024). (DOI: 10.1016/j.wear.2024.205537) (abstract)
Modeling properties of chromosome territories using polymer filaments in diverse confinement geometries, N Nahali and M Oshaghi and J Paulsen, CHROMOSOME RESEARCH, 32, 11 (2024). (DOI: 10.1007/s10577-024-09753-z) (abstract)
Molecular control via dynamic bonding enables material responsiveness in additively manufactured metallo-polyelectrolytes, SL Lee and PJ Walker and SJ Velling and A Chen and ZW Taylor and CJBM Fiori and V Gandhi and ZG Wang and JR Greer, NATURE COMMUNICATIONS, 15, 6850 (2024). (DOI: 10.1038/s41467-024-50860-6) (abstract)
Atomistic understanding of the interlayer friction of graphullerene, B Liu and CG Ran and LY Feng and LC Bai and JH Li and QH Fang, TRIBOLOGY INTERNATIONAL, 200, 110056 (2024). (DOI: 10.1016/j.triboint.2024.110056) (abstract)
Probing the micro-mechanism of precipitate-strengthened alloys with precipitate free zone: An experimental and theoretical study, F Li and ZL Guo and G Chen and SY Chen and KH Chen and CJ Zhu, INTERNATIONAL JOURNAL OF PLASTICITY, 181, 104085 (2024). (DOI: 10.1016/j.ijplas.2024.104085) (abstract)
An approach for tailoring the interfacial thermal conductance of copper-water nanofluids through ion additions and the underlying mechanism, X Jin and C Shao and LZ Huang and RJ Wang, CASE STUDIES IN THERMAL ENGINEERING, 61, 104962 (2024). (DOI: 10.1016/j.csite.2024.104962) (abstract)
Theoretical and molecular dynamics studies of critical resolved shear stress for rhombohedral twinning of sapphire, DL Xi and YY Du and A Nagaraj and SB Kwon and DN Kim and SK Min and WK Kim, COMPUTATIONAL MATERIALS SCIENCE, 244, 113278 (2024). (DOI: 10.1016/j.commatsci.2024.113278) (abstract)
The deformation mechanism of graphene nanosheets embedded in high- entropy alloy upon sliding, S Li and Q Zhou and YR Shi and WT Ye and YX Lin and HF Wang, CARBON, 229, 119532 (2024). (DOI: 10.1016/j.carbon.2024.119532) (abstract)
Unlocking High Capacity and Reversible Alkaline Iron Redox Using Silicate-Sodium Hydroxide Hybrid Electrolytes, SN Jagadeesan and FH Guo and RT Pidathala and AMM Abeykoon and G Kwon and D Olds and B Narayanan and XW Teng, CHEMSUSCHEM, 17 (2024). (DOI: 10.1002/cssc.202400050) (abstract)
Computational Screening of Hydrophobic Zeolites for the Removal of Emerging Organic Contaminants from Water, J Brauer and M Fischer, CHEMPHYSCHEM, 25 (2024). (DOI: 10.1002/cphc.202400347) (abstract)
A Cost-Effective Sulfide Solid Electrolyte Li7P3S7.5O3.5 with Low Density and Excellent Anode Compatibility, H Li and QS Lin and JZ Wang and L Hu and F Chen and ZH Zhang and C Ma, ANGEWANDTE CHEMIE- INTERNATIONAL EDITION, 63, e202407892 (2024). (DOI: 10.1002/anie.202407892) (abstract)
Correlating Ultrastability with Fragility and Surface Mobility in Vapor Deposited Tetrahedral Glasses, F Leoni and F Martelli and J Russo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 8444-8450 (2024). (DOI: 10.1021/acs.jpclett.4c01633) (abstract)
Molecular Insight into CO2 Improving Oil Mobility in Shale Inorganic Nanopores Containing Water Films, YL Zhao and LQ Yang and PW Xiao and YH Liang and XL Hua and W Tian and WJ Fang and B Liu, LANGMUIR, 40, 17568-17576 (2024). (DOI: 10.1021/acs.langmuir.4c01806) (abstract)
Molecular Modes Elucidate the Nuclear Magnetic Resonance Relaxation of Viscous Fluids, AV Parambathu and TJP dos Santos and WG Chapman and GJ Hirasaki and DN Asthagiri and PM Singer, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 8017-8028 (2024). (DOI: 10.1021/acs.jpcb.4c02631) (abstract)
Surface Segregation of Partially Fluorinated Comb-Shaped Amphiphilic Copolymer in PVDF Membrane: Experimental and Molecular Dynamic Simulation Study, YJ Kim and CY Go and SJ Moon and KC Kim and JH Kim, ACS APPLIED POLYMER MATERIALS, 6, 9593-9605 (2024). (DOI: 10.1021/acsapm.4c01410) (abstract)
A novel Ba0.5Sr0.5Co0.8Fe0.2O3- δ and CeO2 hybrid electrocatalyst for both the oxygen evolution and methanol oxidation reactions, FY Liu and F Wu and R Guo and JX Dang and HQ Qiu and QJ Zhang and C Yang and H Miao and JL Yuan, GREEN CHEMISTRY, 26, 9433-9444 (2024). (DOI: 10.1039/d4gc02215g) (abstract)
Self-limiting stacks of curvature-frustrated colloidal plates: Roles of intraparticle versus interparticle deformations, KT Sullivan and RC Hayward and GM Grason, PHYSICAL REVIEW E, 110, 024602 (2024). (DOI: 10.1103/PhysRevE.110.024602) (abstract)
Microscale mechanical property variations of Al-substituted LLZO: insights from compression testing and molecular dynamics simulations, JV Moon and MT Sakir and W Go and R Xie and MC Tucker and M Doeff and HR Wang and R Warren, JOURNAL OF MATERIALS CHEMISTRY A, 12 (2024). (DOI: 10.1039/d4ta03596h) (abstract)
Mechanical and structural properties of monatomic zirconium metallic glass under pressure variations and annealing processes: A molecular dynamics study, A EL Kharraz and T El Hafi and S Assouli and A Samiri and A Kotri and O Bajjou and Y Lachtioui, SOLID STATE COMMUNICATIONS, 392, 115644 (2024). (DOI: 10.1016/j.ssc.2024.115644) (abstract)
Unveiling the intricacies of steel corrosion induced by chloride: Insights from reactive molecular dynamics simulation, FM Shen and MH Li and GJ Liu and ACT van Duin and YS Zhang, CONSTRUCTION AND BUILDING MATERIALS, 443, 137839 (2024). (DOI: 10.1016/j.conbuildmat.2024.137839) (abstract)
New insights into the hardening mechanism of calcium silicate hydrates under creep deformation: A reactive molecular simulation study, O Reguieg and A Bouibes and L Lacarrière, CONSTRUCTION AND BUILDING MATERIALS, 444, 137763 (2024). (DOI: 10.1016/j.conbuildmat.2024.137763) (abstract)
Finite-temperature grain boundary properties from quasistatic atomistics, M Spínola and S Saxena and P Gupta and B Runnels and DM Kochmann, COMPUTATIONAL MATERIALS SCIENCE, 244, 113270 (2024). (DOI: 10.1016/j.commatsci.2024.113270) (abstract)
Molecular dynamics modelling of interacting magnetic nanoparticles for investigating equilibrium and dynamic ensemble properties, M Wolfschwenger and A Jaufenthaler and F Hanser and J Gamper and TS Hofer and D Baumgarten, APPLIED MATHEMATICAL MODELLING, 136, 115624 (2024). (DOI: 10.1016/j.apm.2024.07.031) (abstract)
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Resolving the early-stage nucleus structure and evolution in atomic systems, Y Li and HB Luo and F Wang and YH Yang and CM Song and JP Liu and I Szlufarska and J Zhang and BG Shen, MATERIALS TODAY, 77, 1-10 (2024). (DOI: 10.1016/j.mattod.2024.06.002) (abstract)
Theoretical model for elastic modulus prediction on basis of atomic structure information: Beginning from amorphous carbon to covalent bonding materials, YX Li and HJ Xu and PF Shi and JX Xu and Y Wang, CERAMICS INTERNATIONAL, 50, 36472-36478 (2024). (DOI: 10.1016/j.ceramint.2024.07.032) (abstract)
Molecular dynamics simulation of tensile properties of Nickel-based superalloy with temperature and Co, HC Dong and YH Chen and DY Wu and HK Ma and Q Wang and ZH Feng and BC You and CL Jia and R Su, MATERIALS CHEMISTRY AND PHYSICS, 326, 129635 (2024). (DOI: 10.1016/j.matchemphys.2024.129635) (abstract)
Microporous polyarylate membranes based on 3D phenolphthalein for molecular sieving, AY Yao and JJ Hou and PJ Dou and JC Du and Q Sun and ZY Song and LH Liu and J Guan and JT Liu, SCIENCE ADVANCES, 10, eado7687 (2024). (DOI: 10.1126/sciadv.ado7687) (abstract)
Ice Nucleation Mechanisms on Platinum Surfaces in PEM Fuel Cells: Effects of Surface Morphology and Wettability, JQ Wang and LH Fan and LC Li and Q Du and K Jiao, ADVANCED SCIENCE, 11 (2024). (DOI: 10.1002/advs.202406861) (abstract)
Effective electronic properties and coupling for two-temperature model- molecular dynamics simulation of ultrafast laser ablation of nickel, MM Hayder and TM Moumita and S Chowdhury and KA Rahman, MOLECULAR SIMULATION, 50, 1140-1151 (2024). (DOI: 10.1080/08927022.2024.2385499) (abstract)
Microscopic Characterization of Deformation Behavior during Kerogen Evolution: Effects of Maturity and Skeleton Moisture Content, FM Gong and DL Hou and RQ Tang and ZQ Lei and CR Zhong, LANGMUIR, 40, 17601-17612 (2024). (DOI: 10.1021/acs.langmuir.4c01916) (abstract)
Correlation between 2D Square Ice and 3D Bulk Ice by Critical Crystallization Pressure, Z Zeng and K Sun and R Chen and MS Suo and ZZ Che and TY Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 14007-14016 (2024). (DOI: 10.1021/acs.jpcc.4c03095) (abstract)
Effects of grain size and zirconium concentration on mechanical properties of nanocrystalline copper grain boundary doping, CD Wu and HY Chen and MH Kuo, MOLECULAR SIMULATION, 50, 1183-1193 (2024). (DOI: 10.1080/08927022.2024.2387876) (abstract)
Unraveling Thermally Regulated Gating Mechanisms in TPT Pore- Partitioned MOF-74: A Computational Endeavor, GA McCarver and MJ Kramer and T Yildirim and W Zhou, CHEMISTRY OF MATERIALS, 36, 8098-8106 (2024). (DOI: 10.1021/acs.chemmater.4c01699) (abstract)
Simulated Bombardment of Diamond With Hydrogen Isotopes, JA Pittard and MY Lavrentiev and NA Fox, IEEE TRANSACTIONS ON PLASMA SCIENCE, 52, 3674-3679 (2024). (DOI: 10.1109/TPS.2024.3435521) (abstract)
Phonon modal analysis of thermal transport in ThO2 2 with point defects using equilibrium molecular dynamics, BH Chen and L Malakkal and M Khafizov and DH Hurley and MM Jin, JOURNAL OF NUCLEAR MATERIALS, 601, 155314 (2024). (DOI: 10.1016/j.jnucmat.2024.155314) (abstract)
Mechanical properties and deformation behavior of a high entropy alloy with precipitate under cycle loading, JH Song and J Zhang and J Peng and XH Song and L Liang and H Feng, FRONTIERS IN MATERIALS, 11, 1436577 (2024). (DOI: 10.3389/fmats.2024.1436577) (abstract)
Lattice distortion enabling enhanced strength and plasticity in high entropy intermetallic alloy, H Wang and PY Yang and WJ Zhao and SH Ma and JH Hou and QF He and CL Wu and HA Chen and Q Wang and Q Cheng and BS Guo and JC Qiao and WJ Lu and SJ Zhao and XD Xu and CT Liu and Y Liu and CW Pao and Y Yang, NATURE COMMUNICATIONS, 15, 6782 (2024). (DOI: 10.1038/s41467-024-51204-0) (abstract)
Achiral hard bananas assemble double-twist skyrmions and blue phases, R Subert and G Campos-Villalobos and M Dijkstra, NATURE COMMUNICATIONS, 15, 6780 (2024). (DOI: 10.1038/s41467-024-50935-4) (abstract)
Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy, QQ Gu and ZH Zhouyin and SK Pandey and P Zhang and LF Zhang and WN E, NATURE COMMUNICATIONS, 15, 6772 (2024). (DOI: 10.1038/s41467-024-51006-4) (abstract)
Atomistic simulations of effects of nanostructure on bonding mechanism and mechanical response of direct bonding of (111)-oriented nanotwinned Cu, CD Wu and CF Liao, JOURNAL OF APPLIED PHYSICS, 136, 054501 (2024). (DOI: 10.1063/5.0217053) (abstract)
Adaptive accelerated reactive molecular dynamics driven by parallel collective variables overcoming dimensionality explosion, R Zhou and LY Bao and WF Bu and F Zhou, JOURNAL OF CHEMICAL PHYSICS, 161, 054103 (2024). (DOI: 10.1063/5.0222514) (abstract)
A rotational/roto-translational constraint method for condensed matter, JT Yang and K Li and J Liu and J Nie and H Li, JOURNAL OF CHEMICAL PHYSICS, 161, 054101 (2024). (DOI: 10.1063/5.0216913) (abstract)
Evolution of liquid phase during homogenous non-equilibrium melting of Ta at superheating temperature, YH Wang and TM Shao, JOURNAL OF CHEMICAL PHYSICS, 161, 054503 (2024). (DOI: 10.1063/5.0210714) (abstract)
Donnan equilibrium in charged slit-pores from a hybrid nonequilibrium molecular dynamics/Monte Carlo method with ions and solvent exchange, J Kim and B Rotenberg, JOURNAL OF CHEMICAL PHYSICS, 161, 054107 (2024). (DOI: 10.1063/5.0220913) (abstract)
Counterintuitive Trend of Intrusion Pressure with Temperature in the Hydrophobic Cu2(tebpz) MOF, S Merchiori and A Le Donne and R Bhatia and M Alvelli and JJ Yu and XD Wu and M Li and D Li and L Scheller and AR Lowe and M Geppert-Rybczynska and BA Trump and AA Yakovenko and M Chorazewski and P Zajdel and Y Grosu and S Meloni, SMALL, 20 (2024). (DOI: 10.1002/smll.202402173) (abstract)
Molecular Mechanisms Underlying Fast Alkali Metal Ions Transport in Poly(ionic liquid)-in-Salt Electrolytes by Using Asymmetric Trifluoromethanesulfonyl-Cyano Anion, L Li and XD Lin and T Yang and DY Tang and QX Liu, MACROMOLECULES, 57, 8082-8096 (2024). (DOI: 10.1021/acs.macromol.4c00985) (abstract)
The Impact of Missing Linker Defects in UiO-66 on Adsorption and Diffusion of Isopropyl Alcohol, CV Mhatre and JJ Wardzala and MC Oliver and M Islamov and P Boone and C Wilmer and LL Huang and JK Johnson, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 13577-13587 (2024). (DOI: 10.1021/acs.jpcc.4c02982) (abstract)
Spatially Resolved Uncertainties for Machine Learning Potentials, E Heid and J Schörghuber and R Wanzenböck and GKH Madsen, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64, 6377-6387 (2024). (DOI: 10.1021/acs.jcim.4c00904) (abstract)
Multi-threshold image segmentation using a boosted whale optimization: case study of breast invasive ductal carcinomas, JE Shi and Y Chen and ZN Cai and AA Heidari and HL Chen and QX He, CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS, 27, 14891-14949 (2024). (DOI: 10.1007/s10586-024-04644-8) (abstract)
Atomistic insights into the morphological dynamics of gold and platinum nanoparticles: MD simulations in vacuum and aqueous media, E Voyiatzis and E Valsami-Jones and A Afantitis, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 15, 995-1009 (2024). (DOI: 10.3762/bjnano.15.81) (abstract)
Emergence of Debye Scaling in the Density of States of Liquids under Nanoconfinement, YX Yu and S Jin and X Fan and M Sarter and DH Yu and L Hong and M Baggioli, ACS NANO, 18, 24829-24841 (2024). (DOI: 10.1021/acsnano.4c04729) (abstract)
Energy landscapes for clusters of hexapeptides, Nicy and JWR Morgan and DJ Wales, JOURNAL OF CHEMICAL PHYSICS, 161, 054112 (2024). (DOI: 10.1063/5.0220652) (abstract)
A transferable classical force field to describe glyme based lithium solvate ionic liquids, O Carrillo-Bohórquez and DG Kuroda and R Kumar, JOURNAL OF CHEMICAL PHYSICS, 161, 054504 (2024). (DOI: 10.1063/5.0214769) (abstract)
Molecular Dynamics Investigation of the Toughening Mechanism in Core- Shell Nanoporous Gold Modified by Pt Layers: Implications for Sensing Applications, J Li and LH Dai and JJ Li, ACS APPLIED NANO MATERIALS, 7, 18995-19005 (2024). (DOI: 10.1021/acsanm.4c02867) (abstract)
The coordination environment dominated clustering behavior of vacancy and rhenium in molybdenum, L Sun and MJ Li and L Chen and YH Li and ML Qin and GH Lu and ZF Tong, ACTA MATERIALIA, 278, 120270 (2024). (DOI: 10.1016/j.actamat.2024.120270) (abstract)
Analysis of gradient features and strengthening mechanisms of the Inconel 718 surface layer under robot belt constant-force grinding, XK Huang and JM Zhan and BW Qi and WX Guo and XK Ren and YF Guo and HB Chen and XQ Chen, TRIBOLOGY INTERNATIONAL, 200, 110061 (2024). (DOI: 10.1016/j.triboint.2024.110061) (abstract)
Molecular interpretation for the synergistic catalysis of platinum/ hyperbranched polyethyleneimine composites on the pyrolysis of endothermic hydrocarbon fuels, H Sun and GC Yao and J Wang and HY Xing and J Zhao and H Gao and DS Wen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 233, 125967 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125967) (abstract)
Phase-transformation assisted twinning in Molybdenum nanowires, A Mostafa and L Vu and ZM Guo and AK Shargh and A Dey and H Askari and N Abdolrahim, COMPUTATIONAL MATERIALS SCIENCE, 244, 113273 (2024). (DOI: 10.1016/j.commatsci.2024.113273) (abstract)
Unveiling Ion Dynamics in the Electric-Double Layer Under Piezoionic Actuation of Chemo-Mechanical Energy Harvesters, Y Kim and KJ Kim and SH Kim and J Choi, ADVANCED ENERGY MATERIALS, 14 (2024). (DOI: 10.1002/aenm.202402216) (abstract)
Length and torsion dependence of thermal conductivity in twisted graphene nanoribbons, AF Fonseca and LFC Pereira, PHYSICAL REVIEW MATERIALS, 8, 084001 (2024). (DOI: 10.1103/PhysRevMaterials.8.084001) (abstract)
A dual-cutoff machine-learned potential for condensed organic systems obtained via uncertainty-guided active learning, L Kahle and B Minisini and T Bui and JT First and C Buda and T Goldman and E Wimmer, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 22665-22680 (2024). (DOI: 10.1039/d4cp01980f) (abstract)
Machine-learning interatomic potentials for pyrolysis of polysiloxanes and properties of SiCO ceramics, M Falgoust and P Kroll, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 107, 7653-7664 (2024). (DOI: 10.1111/jace.20056) (abstract)
A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets, Y Keramati and R Ansari and S Haghighi and M Eghbalian, MOLECULAR SIMULATION, 50, 1116-1128 (2024). (DOI: 10.1080/08927022.2024.2383723) (abstract)
Insights into the Mechanical-Structural-Energetic Responses of RDX Nanoparticles from Molecular Dynamics Simulation, XH Wang and ZW Guo and YB Hu and GZ Hao and QL Zheng and J Chen and JQ Yang and W Jiang, JOURNAL OF PHYSICAL CHEMISTRY A, 128, 6668-6676 (2024). (DOI: 10.1021/acs.jpca.4c03638) (abstract)
Mechanical response and plastic deformation in single- and dual-phase polycrystalline FeNiAl alloys: molecular dynamics analysis, JQ Ren and YC Gui and Q Gao and Q Wang and YP Bai and JC Li and HT Xue and XF Lu and FL Tang, JOURNAL OF MATERIALS SCIENCE, 59, 14405-14419 (2024). (DOI: 10.1007/s10853-024-09704-3) (abstract)
Ice Phase Classification Made Easy with Score-Based Denoising, H Sun and S Hamel and T Hsu and B Sadigh and V Lordi and F Zhou, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64, 6369-6376 (2024). (DOI: 10.1021/acs.jcim.4c00822) (abstract)
Role of Trapped Molecules at Sliding Contacts in Lattice-Resolved Friction, M Dasic and R Almog and L Agmon and S Yehezkel and T Halfin and J Jopp and A Yaakobovitz and R Berkovich and I Stankovic, ACS APPLIED MATERIALS & INTERFACES, 16, 44249-44260 (2024). (DOI: 10.1021/acsami.4c08226) (abstract)
Unveiling the Mechanism of Spontaneous Nanoscroll Formation from Janus Transition Metal Dichalcogenide Nanoribbons, RH Yang and H Ye and NZ Sun and ZP Wu and YM Liu and WJ Liu, ACS APPLIED MATERIALS & INTERFACES, 16, 43860-43868 (2024). (DOI: 10.1021/acsami.4c09662) (abstract)
Fractional Chern insulator states in multilayer graphene moiré superlattices, ZQ Guo and X Lu and B Xie and JP Liu, PHYSICAL REVIEW B, 110, 075109 (2024). (DOI: 10.1103/PhysRevB.110.075109) (abstract)
A new criterion for formation capability of annealing twin in face- centered cubic metals/alloys, HX Xie and TT He and GB Wei and W Fang and S Ogata and GH Lu, ACTA MATERIALIA, 278, 120245 (2024). (DOI: 10.1016/j.actamat.2024.120245) (abstract)
Thermal performance of MgCl2-NaCl-KCl 2-NaCl-KCl eutectic salt for the next generation concentrated solar power and correlation between structure and thermophysical properties: Insights from atomic and electronic levels, GCQ Pan and J Ding and YC Yao and Z Yuan and DJ Lee, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 276, 113091 (2024). (DOI: 10.1016/j.solmat.2024.113091) (abstract)
Atomistic insight into the unique mechanism of helium management at FCC 111//111FCC semi-coherent interfaces, Y Yang and LH He and Y Ni, SURFACES AND INTERFACES, 52, 104893 (2024). (DOI: 10.1016/j.surfin.2024.104893) (abstract)
Influence of perturbative intertube interactions on ballistic and quasi-ballistic phonon transports in double-walled carbon nanotubes, T Shiga and Y Terada and T Kodama and S Chiashi, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 233, 126030 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.126030) (abstract)
Enhanced effect of electric field on methane pyrolysis and hydrogen production by Ni-Supported MoS2 Catalyst: A molecular dynamics study, WJ Zhou and Y Zhang and MS Ahmad and BX Shen and S Kawi, FUEL, 376, 132417 (2024). (DOI: 10.1016/j.fuel.2024.132417) (abstract)
Investigation the behavior of different fullerenes on graphene surface, MA Bakhtiari and M Fathi and F Abdolmohammadi and SMA Hoseinian and S Sepahi and P Hooshyar and MT Ahmadian and A Assempour, SCIENTIFIC REPORTS, 14, 18220 (2024). (DOI: 10.1038/s41598-024-69359-7) (abstract)
Effects of the chain length of nonaromatic epoxy resins on thermomechanical and optical properties: experiments, and ab initio and molecular dynamics simulations, Y Kawagoe and Y Kinugawa and K Matsumoto and M Ohno and N Kishimoto and T Kawai and T Okabe, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26 (2024). (DOI: 10.1039/d4cp02357a) (abstract)
A Euclidean transformer for fast and stable machine learned force fields, JT Frank and OT Unke and KR Müller and S Chmiela, NATURE COMMUNICATIONS, 15, 6539 (2024). (DOI: 10.1038/s41467-024-50620-6) (abstract)
Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations, C Malosso and N Manko and MG Izzo and S Baroni and A Hassanali, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2407295121 (2024). (DOI: 10.1073/pnas.2407295121) (abstract)
Enhancing the stretchability of two-dimensional materials through kirigami: a molecular dynamics study on tungsten disulfide, K Dey and S Shahriar and MAR Anan and P Malakar and MM Rahman and MM Chowdhury, RSC ADVANCES, 14, 24483-24491 (2024). (DOI: 10.1039/d4ra04814h) (abstract)
Water molecules in boron nitride interlayer space: ice and hydrolysis in super confinement, A Hosseini and AM Yarahmadi and S Azizi and AH Korayem and R Savary, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 21841-21849 (2024). (DOI: 10.1039/d4cp00032c) (abstract)
Mechanisms of microexplosion-accelerated pyrolysis and oxidation of lithium-containing droplets: an atomistic perspective, RT He and KH Luo, NANOSCALE, 16, 16119-16126 (2024). (DOI: 10.1039/d4nr00592a) (abstract)
mint: Integrating scientific visualizations into virtual reality, S Geringer and F Geiselhart and A Bäuerle and D Dec and O Odenthal and G Reina and T Ropinski and D Weiskopf, JOURNAL OF VISUALIZATION, 27, 1143-1169 (2024). (DOI: 10.1007/s12650-024-01011-y) (abstract)
Molecular Dynamics Simulations and Mechanistic Insights into Wrinkle Formation in TPU under Supercritical CO2 Flow Field, WH Cui and X Zhou and HY Mi and BB Dong and CT Liu and CY Shen, MACROMOLECULES, 57, 6954-6967 (2024). (DOI: 10.1021/acs.macromol.4c00685) (abstract)
Unraveling Ice-Solid Interface Rupture Dynamics: Insights from Molecular Dynamics Simulations, YH Chang and SB Xiao and HY Yu and R Ma and BH Skallerud and ZL Zhang and JY He, LANGMUIR, 40, 17090-17097 (2024). (DOI: 10.1021/acs.langmuir.4c02079) (abstract)
Electrode Potential Effect on the Structures, Properties, and Formation Process of SEI Film in Lithium-Ion Batteries: Red Moon Analysis, Y Tanaka and T Kawase and K Matsuda and H Kondo and T Inagaki and M Nagaoka, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 13529-13538 (2024). (DOI: 10.1021/acs.jpcc.4c00099) (abstract)
A Method for Efficiently Predicting the Radial Distribution Function and Osmotic Coefficients of Aqueous Electrolyte Solutions, JJ Zhang and DJ Searles and T Duignan, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 6957-6970 (2024). (DOI: 10.1021/acs.jctc.4c00363) (abstract)
Vibration Transfer in Spatially Separated Thin-Film Graphene Resonators, XJ Liu and HY Hu and X Wang and RM Liu and J Yin and LF Wang, ACS APPLIED NANO MATERIALS, 7, 18779-18785 (2024). (DOI: 10.1021/acsanm.4c02205) (abstract)
Vibrational lifetimes and viscoelastic properties of ultrastable glasses, J Griesser and L Pastewka, PHYSICAL REVIEW E, 110, 025001 (2024). (DOI: 10.1103/PhysRevE.110.025001) (abstract)
Molecular simulation and experimental investigation of thermal conductivity of flexible graphite film, SY Hou and Y Liu and QT Yu and JK Chen and RT Lv and WC Shen and FY Kang and ZH Huang, JOURNAL OF MATERIOMICS, 10, 1261-1269 (2024). (DOI: 10.1016/j.jmat.2024.01.006) (abstract)
Different impact of recovery annealing and thermal pressure treatments on the microstructure and mechanical properties of rejuvenated Cu64Zr36 64 Zr 36 metallic glasses: A molecular dynamics study, RK Liu and JQ Wu and RY Hai and HT Zhong and PY Li and P Xue and MJ Tan and YZ Yang and XL Fu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 32, 1342-1353 (2024). (DOI: 10.1016/j.jmrt.2024.07.178) (abstract)
Laser-assisted slow tool servo diamond turning of single-crystal silicon for fabricating micro-lens arrays, HH Du and DP Zhao and CL Liu and HW Chen and S To, JOURNAL OF MANUFACTURING PROCESSES, 127, 174-183 (2024). (DOI: 10.1016/j.jmapro.2024.07.127) (abstract)
Shock-induced decomposition of insensitive CL-20@TATB nanoparticles using ReaxFF molecular dynamics, J Jiang and SY Xu and FQ Zhao and L Song and XH Ju, FUEL, 376, 132692 (2024). (DOI: 10.1016/j.fuel.2024.132692) (abstract)
Impact of wrinkle orientation on the nanotribological properties of chemical vapor deposited TMD monolayers using AFM, H Rai and I Ponomarev and D Thakur and V Balakrishnan and T Polcar and NN Gosvami, APPLIED SURFACE SCIENCE, 672, 160884 (2024). (DOI: 10.1016/j.apsusc.2024.160884) (abstract)
Heat transfer characteristics of solid-liquid interface on nanostructure surface under external electric field, Q Kai and XG Zhu and W Jun and GD Xia, ACTA PHYSICA SINICA, 73, 156801 (2024). (DOI: 10.7498/aps.73.20240698) (abstract)
Compositional ordering driven morphotropic phase boundary in ferroelectric solid solutions, YB Shi and YF Shan and HY Wu and ZC Zhong and RW Li and R He, PHYSICAL REVIEW B, 110, 054102 (2024). (DOI: 10.1103/PhysRevB.110.054102) (abstract)
Thermal Conductivity of the Graphene/Polydimethylsiloxane Composite by Manipulating the Network Structure, YY Gao and ZM Hu and WF Zhang and YL Lu and JC Li and L Liu and X Liu and XY Zhao and LQ Zhang, LANGMUIR, 40, 17141-17150 (2024). (DOI: 10.1021/acs.langmuir.4c02389) (abstract)
Nature of TiO2-oligonucleotides interactions by atomistic molecular dynamics simulations, FA Soria and P Siani and C Di Valentin, SURFACES AND INTERFACES, 52, 104889 (2024). (DOI: 10.1016/j.surfin.2024.104889) (abstract)
Nanofiltration as pretreatment for lithium recovery from salt lake brine, J Zhai and A Balogun and S Bhattacharjee and RJ Vogler and R Khare and M Malmali and A Deonarine and YX Shen, JOURNAL OF MEMBRANE SCIENCE, 710, 123150 (2024). (DOI: 10.1016/j.memsci.2024.123150) (abstract)
The influence of particle size and velocity on the wear failure of TiC coated Fe under oil extraction conditions: A molecular dynamics study, L Tang and YH Liu and JW Liu and Y Yang and PH Xu, ENGINEERING FAILURE ANALYSIS, 164, 108741 (2024). (DOI: 10.1016/j.engfailanal.2024.108741) (abstract)
Atomic simulations of crack propagation in Ni-Al binary single crystal superalloy with a central crack, L Yang and HC Dong and DY Wu and HK Ma and ZH Feng and P He and B Narayanaswamy and BC You and Q Wang and R Su, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 302, 113006 (2024). (DOI: 10.1016/j.ijsolstr.2024.113006) (abstract)
Atomistic simulations of the interaction of edge dislocations with β-Nb precipitates in Zr-Nb alloys, JR Lin and SJ Chen and YD Bai and S Zhang and TS Wang and JT Zhao, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 57, 305502 (2024). (DOI: 10.1088/1361-6463/ad4161) (abstract)
Ultralow Thermal Conductivity in Vacancy-Ordered Halide Perovskite Cs3Bi2Br9 with Strong Anharmonicity and Wave-Like Tunneling of Low- Energy Phonons, XY Chen and JL Zhou and J Luo and JW Zhang and PF Qiu and X Shi, SMALL, 20 (2024). (DOI: 10.1002/smll.202405276) (abstract)
Atomic resolution coherent x-ray imaging with physics-based phase retrieval, J Meziere and AH Carpenter and A Pateras and R Harder and RL Sandberg, NPJ COMPUTATIONAL MATERIALS, 10, 167 (2024). (DOI: 10.1038/s41524-024-01340-4) (abstract)
Underlying Roles of Polyol Additives in Promoting CO2 Capture in PEI/Silica Adsorbents, HJ Moon and JMY Carrillo and MY Song and G Rim and WT Heller and J Leisen and L Proano and GN Short and S Banerjee and BG Sumpter and CW Jones, CHEMSUSCHEM, 17 (2024). (DOI: 10.1002/cssc.202400967) (abstract)
Fluorine Domains Induced Ultrahigh Nitrogen Solubility in Ionic Liquids, K Li and YL Wang and CL Wang and F Huo and SJ Zhang and HY He, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 25569-25577 (2024). (DOI: 10.1021/jacs.4c06784) (abstract)
Elucidating Anisotropic Ionic Diffusion Mechanism in Li3YCl6 with Molecular Dynamics Simulations, JZ Geng and ZH Yan and YZ Zhu, ACS APPLIED ENERGY MATERIALS, 7, 7019-7024 (2024). (DOI: 10.1021/acsaem.4c01249) (abstract)
Rapid Photothermal Healing of Vitrimer Nanocomposites Activated by Gold-Nanoparticle-Coated Graphene Nanoplatelets, YX Ren and AM Hubbard and D Austin and JH Dai and C Li and RJ Hu and P Papaioannou and CR Picu and D Konkolewicz and A Sarvestani and N Glavin and V Varshney and AK Roy and ZT Tian and D Nepal, ACS APPLIED NANO MATERIALS, 7, 18769-18778 (2024). (DOI: 10.1021/acsanm.4c02190) (abstract)
The peeling behavior of compliant nano-films in adhesive contact with a planar rigid substrate: Insights from molecular dynamics and continuum mechanics, XB Yuan and PZ Zhao and QQ Fan, THIN-WALLED STRUCTURES, 204, 112272 (2024). (DOI: 10.1016/j.tws.2024.112272) (abstract)
Molecular investigation on interfacial toughening between silane coupling agent treated glass fiber and cement, LH Tam and A Moundi and GQ Jing and JX Ma and B Fu and L Ke and HL Hao and ZC Yu and C Wu, JOURNAL OF BUILDING ENGINEERING, 95, 110218 (2024). (DOI: 10.1016/j.jobe.2024.110218) (abstract)
Grain boundary diffusion and segregation of Cr in Ni Z 11(113)110 bicrystals: Decoding the role of grain boundary defects, SV Sevlikar and GM Muralikrishna and D Gaertner and S Starikov and T Brink and D Scheiber and D Smirnova and D Irmer and B Tas and VA Esin and VI Razumovskiy and CH Liebscher and G Wilde and SV Divinski, ACTA MATERIALIA, 278, 120229 (2024). (DOI: 10.1016/j.actamat.2024.120229) (abstract)
Spectral analysis of coherent and incoherent phonon transport in silicon nanomeshes, HR Cui and T Maranets and TF Ma and Y Wang, PHYSICAL REVIEW B, 110, 075301 (2024). (DOI: 10.1103/PhysRevB.110.075301) (abstract)
The role of symmetric tilt grain boundaries on the precipitation of hydrides in zirconium: A molecular dynamics study, E Torres and J Gabriel and T Kaloni, JOURNAL OF NUCLEAR MATERIALS, 601, 155303 (2024). (DOI: 10.1016/j.jnucmat.2024.155303) (abstract)
Understanding stacking fault energy of NbMoTaW multi-principal element alloys by interpretable machine learning, ZF Li and KQ Li and J Zhou and ZM Sun, JOURNAL OF ALLOYS AND COMPOUNDS, 1004, 175751 (2024). (DOI: 10.1016/j.jallcom.2024.175751) (abstract)
Study of stress-assisted nano-cutting mechanism of gallium arsenide, Y Zhang and JN Sun and YL Han and QH Xiao and L Zhang, APPLIED SURFACE SCIENCE, 672, 160813 (2024). (DOI: 10.1016/j.apsusc.2024.160813) (abstract)
Predicting the mechanical properties of pristine and defective carbon nanotubes using a random forest model, I Ibn Malek and K Sarkar and A Zubair, NANOSCALE ADVANCES, 6, 5112-5132 (2024). (DOI: 10.1039/d4na00405a) (abstract)
Multiple origins of extra electron diffractions in fcc metals, F Walsh and MW Zhang and RO Ritchie and M Asta and AM Minor, SCIENCE ADVANCES, 10, eadn9673 (2024). (DOI: 10.1126/sciadv.adn9673) (abstract)
Transition from grain boundary migration to grain boundary sliding in magnesium bicrystals, ZY Xing and HD Fan and CL Xu and GZ Kang, ACTA MECHANICA SINICA, 40, 123448 (2024). (DOI: 10.1007/s10409-024-23448-x) (abstract)
Equivalent temperature for coarse-grained simulations of graphene, MQ Le, MATERIALS TODAY COMMUNICATIONS, 40, 109389 (2024). (DOI: 10.1016/j.mtcomm.2024.109389) (abstract)
Atomic simulation study on the effect of defects on nano-cutting mechanism of single crystal copper, XB Jing and YY Wang and B Liu, MATERIALS TODAY COMMUNICATIONS, 40, 109466 (2024). (DOI: 10.1016/j.mtcomm.2024.109466) (abstract)
Different phase transformation behaviors of B2-CuZr crystalline phase and their associated mechanical properties by molecular dynamics using different potentials, JQ Wu and MX Zhu and SX Li and HT Zhong and PY Li and KK Song and WL Song and YZ Yang and XL Fu, MATERIALS TODAY COMMUNICATIONS, 40, 109474 (2024). (DOI: 10.1016/j.mtcomm.2024.109474) (abstract)
Atomic-scale analysis of the duplex full lamellar TiAl alloys with different modulation cycles for the mechanical properties, M Zheng and BQ Yi and DF Qu and YP Xu and HM Zhang and ZH Sun and ZX Zhu, MATERIALS TODAY COMMUNICATIONS, 40, 109514 (2024). (DOI: 10.1016/j.mtcomm.2024.109514) (abstract)
Insight into the effect of single vacancy on thermal stabilities and mechanical behaviors as well as locally loading states for Ti matrixes: Implications from atomic modeling, J Liu and F Dai and L Zhang, MATERIALS TODAY COMMUNICATIONS, 40, 109473 (2024). (DOI: 10.1016/j.mtcomm.2024.109473) (abstract)
Investigation of speed and temperature effects in mechanical nano- patterning of GaAs via molecular dynamics simulation, Y Zhang and JN Sun and QH Xiao and YL Han and WB Zhang and XC Luo and L Zhang, MATERIALS TODAY COMMUNICATIONS, 40, 109364 (2024). (DOI: 10.1016/j.mtcomm.2024.109364) (abstract)
Mechanism of vibration on plastic deformation behavior of aluminum: A molecular dynamics simulation, H Sun and L Li and W Zhang and XC Zhuang and Z Zhao, MATERIALS TODAY COMMUNICATIONS, 40, 109472 (2024). (DOI: 10.1016/j.mtcomm.2024.109472) (abstract)
The deformation and friction mechanisms of NiFeCr alloys based on molecular dynamics simulations, LY Jin and YD Gong and RD Zhu and GQ Yin, MATERIALS TODAY COMMUNICATIONS, 40, 109457 (2024). (DOI: 10.1016/j.mtcomm.2024.109457) (abstract)
Molecular dynamics simulations of polycrystalline titanium mechanical properties: Grain size effect, Y Niu and YJ Jia and X Lv and YC Zhu and YQ Wang, MATERIALS TODAY COMMUNICATIONS, 40, 109558 (2024). (DOI: 10.1016/j.mtcomm.2024.109558) (abstract)
Multiscale simulation combined with experimental investigation on residual stress and microstructure of TC6 titanium alloy treated by laser shock peening, J Li and JT Guo and WN Lu and L Liu and S Huang and M Ji and YJ Zhao, MATERIALS TODAY COMMUNICATIONS, 40, 109484 (2024). (DOI: 10.1016/j.mtcomm.2024.109484) (abstract)
Enhanced irradiation tolerance of the body-centered cubic structured FeCrW medium-entropy alloy as revealed from primary damage process, MX Xiang and WQ Liang and XZ Jiang and HY Yu and DB Sun, MATERIALS TODAY COMMUNICATIONS, 40, 109635 (2024). (DOI: 10.1016/j.mtcomm.2024.109635) (abstract)
Structural and elastic properties of zirconium silicate glasses: Insight from molecular dynamic simulation, MV Rao, MATERIALS TODAY COMMUNICATIONS, 40, 109566 (2024). (DOI: 10.1016/j.mtcomm.2024.109566) (abstract)
Influence of interface on deformation compatibility of a heterogeneous Cu/ Al nanoscale multilayer, XP Liu and JH Yan, MATERIALS TODAY COMMUNICATIONS, 40, 109510 (2024). (DOI: 10.1016/j.mtcomm.2024.109510) (abstract)
Exploring the thermal and mechanical properties of PAI-Graphene monolayers and nanotubes: Insights from molecular dynamics simulations, RAF Alves and WF Giozza and LA Jr Ribeiro and ML Jr Pereira, MATERIALS TODAY COMMUNICATIONS, 40, 109591 (2024). (DOI: 10.1016/j.mtcomm.2024.109591) (abstract)
Classical molecular dynamics simulation of atomic structure transitions in FeSiCuMgAl high-entropy alloys under biaxial stretching, XL Sun and SM Fan and MJ Peng and LS Ma and L Shen and HR Qi and YB Zhao and MN Li, MATERIALS TODAY COMMUNICATIONS, 40, 109716 (2024). (DOI: 10.1016/j.mtcomm.2024.109716) (abstract)
Achieving better strength-toughness synergy in heterogeneous Cu/Ni/ graphene composites: A molecular dynamics simulation, S Zhang and N Yang and Y Tang and CF Ma and HR Peng and G Chang and L Li and X Li and W Zhang and A Elmarakbi and YQ Fu and LL Dong and WT Huo, MATERIALS TODAY COMMUNICATIONS, 40, 109757 (2024). (DOI: 10.1016/j.mtcomm.2024.109757) (abstract)
Machine learning-assisted prediction of mechanical properties of high- entropy alloy/graphene nanocomposite, QQ Wu and TH Gao and GY Liu and Y Ma, MATERIALS TODAY COMMUNICATIONS, 40, 109663 (2024). (DOI: 10.1016/j.mtcomm.2024.109663) (abstract)
Multi-objective optimization of multi-principal element alloys via high-throughput simulation and active learning, RY Mo and LL Wu and G Wang and Q Wang and JL Ren, MATERIALS TODAY COMMUNICATIONS, 40, 109731 (2024). (DOI: 10.1016/j.mtcomm.2024.109731) (abstract)
Research on material jetting fabrication and dielectric constant calculation of LTCC based on silica-borosilicate glass, CY Liang and J Huang and HX Gong and DQ Bai and YN Pu and JJ Wang and PB Zhao, MATERIALS TODAY COMMUNICATIONS, 40, 109741 (2024). (DOI: 10.1016/j.mtcomm.2024.109741) (abstract)
On the structure and icosahedral interconnectivity in Tantalum monatomic glass produced under pressure, M Kbirou and A Atila and A Hasnaoui, PHYSICA SCRIPTA, 99, 085946 (2024). (DOI: 10.1088/1402-4896/ad5f01) (abstract)
Molecular dynamics study on the effect of cementite structure on the mechanical properties of pearlite, HC Zhang and YL Chen and YH Sun, PHYSICA SCRIPTA, 99, 085408 (2024). (DOI: 10.1088/1402-4896/ad5d2b) (abstract)
Molecular dynamics study on molten salt structure and density for magnesium alloy flux system, JC Wu and ZY Yin and QC Le and JL Hu and XL Zhang and YN Zhu and L Bao and QY Liao, MATERIALS TODAY COMMUNICATIONS, 40, 109821 (2024). (DOI: 10.1016/j.mtcomm.2024.109821) (abstract)
Molecular dynamics insights into nanoscale lubrication: a comparative study of regimes, M Motezaker and SP Xiao and AR Khoei and JA Zakeri, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 130, 556 (2024). (DOI: 10.1007/s00339-024-07712-3) (abstract)
Balanced Fracturing and Cold-welding of Magnesium during Ball Milling Assisted by Carbon Coating: Experimental and Molecular Dynamic Simulation, ZY Han and H Dong and GY Ding and JL Zhang and XF Song, JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, 39, 895-903 (2024). (DOI: 10.1007/s11595-024-2951-1) (abstract)
Bridging molecular dynamics and additive manufacturing: A study of Al-12 at% Si alloy solidification dynamics, A Mahata, MATERIALS TODAY COMMUNICATIONS, 40, 109782 (2024). (DOI: 10.1016/j.mtcomm.2024.109782) (abstract)
Asymmetric nanofracture in WS2 for its local toughness anisotropy, X Yang and B Zhang, PHYSICA SCRIPTA, 99, 085414 (2024). (DOI: 10.1088/1402-4896/ad6193) (abstract)
Simulation on fabricating graphene-coated nickel powders through micromechanical exfoliation, PF Wu and T Wei and JR Wei and QH Zhou and W Zhang and MB Liu, MATERIALS TODAY COMMUNICATIONS, 40, 109853 (2024). (DOI: 10.1016/j.mtcomm.2024.109853) (abstract)
Mechanical properties of hexagonal and trigonal molybdenum ditelluride by molecular dynamics simulation, YQ Wu and Y Hong and JC Zhang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 130, 577 (2024). (DOI: 10.1007/s00339-024-07739-6) (abstract)
Dodecanophene: A novel 2D carbon allotrope with untunable metallic behavior under stress, KAL Lima and FF Monteiro and EJA Santos and RAF Alves and WF Giozza and LAR Junior, MATERIALS TODAY COMMUNICATIONS, 40, 109455 (2024). (DOI: 10.1016/j.mtcomm.2024.109455) (abstract)
Shear response of ⟨110⟩ asymmetric tilt grain boundaries in BCC-Fe, J Veerababu and A Nagesha and V Shankar, PHYSICA SCRIPTA, 99, 085973 (2024). (DOI: 10.1088/1402-4896/ad621a) (abstract)
Compositional transferability of deep learning potentials: a case study for LiCl-KCl melt, D Zakiryanov, JOURNAL OF MOLECULAR MODELING, 30, 283 (2024). (DOI: 10.1007/s00894-024-06084-y) (abstract)
Molecular dynamics simulation of alloying characteristics of Al-Mg nanoparticles under different process heating conditions, P Kundu and PR Paul and A Sarker and IR Jamil and MN Hasan, MOLECULAR SIMULATION, 50, 1092-1105 (2024). (DOI: 10.1080/08927022.2024.2381583) (abstract)
Coarse-grained molecular dynamics simulation of oxidative aging of polymers -effect of free radical diffusivity -, T Ishida and Y Doi and T Uneyama and Y Masubuchi, POLYMER JOURNAL, 56, 1069-1078 (2024). (DOI: 10.1038/s41428-024-00942-5) (abstract)
Molecular dynamics simulation of arc ablation for CuCr contact materials and improvement method of ablation resistance, DW Feng and XY Fu and OHMI Amir and SH Wang and JD Qin, MATERIALS TODAY COMMUNICATIONS, 40, 109934 (2024). (DOI: 10.1016/j.mtcomm.2024.109934) (abstract)
Artificial intelligence in fusion protein three-dimensional structure prediction: Review and perspective, H Kumar and P Kim, CLINICAL AND TRANSLATIONAL MEDICINE, 14, e1789 (2024). (DOI: 10.1002/ctm2.1789) (abstract)
The Mechanical Anisotropy and Failure Mechanism of Poly(p-phenylene terephthalamide) Using Machine Learning Molecular Dynamics Simulations, L Liu and J Zhou and JF Shi and CQ Miao, MACROMOLECULES, 57, 6941-6953 (2024). (DOI: 10.1021/acs.macromol.4c00488) (abstract)
Exploring Defect Dynamics and Twin-Layer Interactions in SiC Crystals through Molecular Simulations, GY Liu and TH Gao and J Huang and WJ Yan and Q Xie and QQ Xiao, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 7848-7858 (2024). (DOI: 10.1021/acs.jpcb.4c03117) (abstract)
Molecular dynamics simulation study of Zr interposer promoting Cu-Cu low-temperature hybrid bonding, WT Ni and R Li and ZQ Tian and GC Zhao and SZ Wang and XY Miao, MATERIALS TODAY COMMUNICATIONS, 40, 109828 (2024). (DOI: 10.1016/j.mtcomm.2024.109828) (abstract)
Dynamical behavior of lubricant molecules under boundary lubrication explored via molecular dynamics simulations, DJ Liu and ZL Liu and JJ Wei and F Chen, PHYSICS OF FLUIDS, 36, 083101 (2024). (DOI: 10.1063/5.0213491) (abstract)
Nanocrystalline tungsten at high radiation exposure, PW Ma and DR Mason and S Van Boxel and SL Dudarev, PHYSICAL REVIEW MATERIALS, 8, 083601 (2024). (DOI: 10.1103/PhysRevMaterials.8.083601) (abstract)
Untangling high-temperature thermal expansion and lattice thermal conductivity behavior of vanadium using machine-learned molecular dynamics, S Malgope and MK Gupta and S Bag and R Mittal and S Bhattacharya and A Singh and SL Chaplot, PHYSICAL REVIEW B, 110, 054301 (2024). (DOI: 10.1103/PhysRevB.110.054301) (abstract)
Molecular Mechanism of Reversible Gas Adsorption and Selectivity in ZIF-90, R Bose and A Yacham and TK Patra and JJ Varghese and P Selvam and NS Kaisare, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 13207-13216 (2024). (DOI: 10.1021/acs.jpcc.4c01965) (abstract)
Review and perspective of dry etching and deposition process modeling of Si and Si dielectric films for advanced CMOS device applications, N Kuboi, JAPANESE JOURNAL OF APPLIED PHYSICS, 63, 080801 (2024). (DOI: 10.35848/1347-4065/ad5355) (abstract)
The deposition properties of the tetrahedral amorphous carbon coating on the piston ring at different incident angles and substrate bias voltages: Molecular dynamics simulation, XW Zhao and YJ Lü and XL Yang and RB Chen and YF Zhang and JX Kang, MATERIALS TODAY COMMUNICATIONS, 40, 109966 (2024). (DOI: 10.1016/j.mtcomm.2024.109966) (abstract)
Molecular dynamics simulation of water permeation mechanism in polymer grouting material, C Zhang and KY Sun and YS Wu and CX Wang and HY Fang and ZH Xu and J Liang, MATERIALS TODAY COMMUNICATIONS, 40, 109933 (2024). (DOI: 10.1016/j.mtcomm.2024.109933) (abstract)
Nucleation mechanisms of shear bands in amorphous alumina, QQ Xu and M Liang and G Lyu and JC Qiao and C Wei and WY Huo and S Papanikolaou and C Fusco, MATERIALS CHEMISTRY AND PHYSICS, 325, 129783 (2024). (DOI: 10.1016/j.matchemphys.2024.129783) (abstract)
Communication-First-Principles Simulations of LiPF6 Decomposition in Ethylene Carbonate-Based Electrolytes, JL Fattebert and L Alzate- Vargas, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 171, 080505 (2024). (DOI: 10.1149/1945-7111/ad69ca) (abstract)
Experimental and theoretical investigation of nanodiamond insertion on the interlayer interaction in multilayer stacking graphene, 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, CARBON, 229, 119464 (2024). (DOI: 10.1016/j.carbon.2024.119464) (abstract)
Investigation of thermomechanical behaviors of acrylate-based shape memory polymers by molecular dynamics simulation, JX Xi and A Agrawal and S Shahab and R Mirzaeifar, POLYMER, 309, 127445 (2024). (DOI: 10.1016/j.polymer.2024.127445) (abstract)
Influence of surface roughness and asymmetry on flow regimes of water and gas in clay nanopores, Y Bi and XT Jia and YZ Hao and J Qian and DT Lu, PHYSICS OF FLUIDS, 36, 082001 (2024). (DOI: 10.1063/5.0219893) (abstract)
Ubiquitous short-range order in multi-principal element alloys, Y Han and HM Chen and YW Sun and J Liu and SL Wei and BJ Xie and ZY Zhang and YX Zhu and M Li and JD Yang and W Chen and PH Cao and Y Yang, NATURE COMMUNICATIONS, 15, 6486 (2024). (DOI: 10.1038/s41467-024-49606-1) (abstract)
Carbon nanotubes as a basis of metamaterials and nanostructures: Crafting via design optimization, M Canadija and S Ivic, MECHANICS OF MATERIALS, 197, 105105 (2024). (DOI: 10.1016/j.mechmat.2024.105105) (abstract)
Uncovering Nanoindention Behavior of Amorphous/Crystalline High- Entropy-Alloy Composites, Y Chen and SW Ren and XB Liu and J Peng and PK Liaw, MATERIALS, 17, 3689 (2024). (DOI: 10.3390/ma17153689) (abstract)
Molecular Density Fluctuations Control Solubility and Diffusion for Confined Aqueous Hydrogen, KQ Bui and TTB Le and GD Barbosa and DV Papavassiliou and S Razavi and A Striolo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 8114-8124 (2024). (DOI: 10.1021/acs.jpclett.4c01684) (abstract)
Primary radiation damage in 3C-SiC under strain field studied with molecular dynamics simulation, D Wang and F Yang and JN Lv and YB Zhu and LF Yao and N Gao and ZJ Zhang, JOURNAL OF NUCLEAR MATERIALS, 600, 155297 (2024). (DOI: 10.1016/j.jnucmat.2024.155297) (abstract)
Micro-pillar compression of proton-irradiated chromium examined using cross-sectional site selection, electron microscopy, and molecular dynamics simulation, M Pena and YC Li and ZH Hu and K Cooper and L Hawkins and D Chen and FA Garner and L Shao, JOURNAL OF NUCLEAR MATERIALS, 600, 155299 (2024). (DOI: 10.1016/j.jnucmat.2024.155299) (abstract)
Conformational Transition of Semiflexible Ring Polyelectrolyte in Tetravalent Salt Solutions: A Simple Numerical Modeling without the Effect of Twisting, D Lu and AH Chai and XX Hu and PH Zhong and NQ Kang and XF Kuang and ZY Yang, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 25, 8268 (2024). (DOI: 10.3390/ijms25158268) (abstract)
Atomistic insights into two-stage combustion of a single boron nanoparticle via reactive molecular dynamics, MY Feng and Y Wang and DY Hou and HP Li and KH Luo and XF Xu, FUEL, 375, 132628 (2024). (DOI: 10.1016/j.fuel.2024.132628) (abstract)
Effect of void size and position on mechanical properties of nanotwinned metals under cyclic loading, ZL Yang and XY Ding and J Liu and Y Yang, JOURNAL OF NANOPARTICLE RESEARCH, 26, 187 (2024). (DOI: 10.1007/s11051-024-06100-5) (abstract)
Graphene-reinforced amorphous carbon film for heat-assisted magnetic recording head: A molecular dynamics and density functional theory study, QK Liu and Z Chen and XH Zhu and KH Huang and ZY Wang and H Yang and WK Wu and L Peng and YF Hu, MATERIALS TODAY COMMUNICATIONS, 40, 109963 (2024). (DOI: 10.1016/j.mtcomm.2024.109963) (abstract)
Nonlinear surface acoustic wave characterization of single crystal copper: A molecular dynamics study, YF Wan and B Lin and ZW Liu and XK Ma and HY Jia and WX Chen and Y Li, MATERIALS TODAY COMMUNICATIONS, 40, 110053 (2024). (DOI: 10.1016/j.mtcomm.2024.110053) (abstract)
Theoretical insights into thermal transport and structural stability mechanisms of triaxial compressed methane hydrate, DS Chen and TT Miao and C Chang and XY Guo and MY Guan and ZL Ji, CHINESE PHYSICS B, 33, 096501 (2024). (DOI: 10.1088/1674-1056/ad57ae) (abstract)
Effect of temperature on the nanoindentation behavior of monocrystalline silicon by molecular dynamics simulations, ZJ Zhang and ZQ Zhang and D Zhao and YH Niu and DN Bai and YY Wang and MK Song and JC Zhao and SB Wang and B Zhu and HW Zhao, MATERIALS TODAY COMMUNICATIONS, 40, 110010 (2024). (DOI: 10.1016/j.mtcomm.2024.110010) (abstract)
Modeling swift heavy ion irradiation of substrate-supported two- dimensional material via two-temperature molecular dynamics simulations, T Shi and XQ Xu and H Wan and P Jia and P Zhang and H He and R Gao and CY Lu, AIP ADVANCES, 14, 085322 (2024). (DOI: 10.1063/5.0227721) (abstract)
Improving the thermal shock response of aluminum by graphene composition, S Sadeghzadeh and M Hamzavi and F Hasheminia and H Khashei, MATERIALS TODAY COMMUNICATIONS, 40, 110093 (2024). (DOI: 10.1016/j.mtcomm.2024.110093) (abstract)
Effect of structure tool on nano-cutting surface integrity of single crystal γ-TiAl alloy via atomic simulation, HY Li and HB Zhu and BC Zhou and YC Chen and RC Feng and H Cao and CL Lei, MATERIALS TODAY COMMUNICATIONS, 40, 110034 (2024). (DOI: 10.1016/j.mtcomm.2024.110034) (abstract)
Atomic-scale wear behavior of two-phase TiAl alloys by vibrational horizontal friction, M Zheng and Q Lu and DF Qu and BQ Yi and WH Chen and ZX Zhu, MATERIALS TODAY COMMUNICATIONS, 40, 110112 (2024). (DOI: 10.1016/j.mtcomm.2024.110112) (abstract)
Effect of alloying element content, temperature, and strain rate on the mechanical behavior of NbTiZrMoV high entropy alloy: A molecular dynamics study, MR Islam and J Islam and R Hasan and M Hasan, MATERIALS TODAY COMMUNICATIONS, 40, 110071 (2024). (DOI: 10.1016/j.mtcomm.2024.110071) (abstract)
Effect of Cu addition on the properties of Pd-based metallic glasses by experimentation and molecular dynamics simulations, JQ Huang and YF He and ZQ Fan and R Sun and TC Gao and FY Pan and ZW Jiang and CH Hu and CY Tang, MATERIALS TODAY COMMUNICATIONS, 40, 110066 (2024). (DOI: 10.1016/j.mtcomm.2024.110066) (abstract)
Edge effects on the melting process of two-dimensional hexagonal boron nitride, HTT Nguyen, JOURNAL OF NANOPARTICLE RESEARCH, 26, 199 (2024). (DOI: 10.1007/s11051-024-06108-x) (abstract)
Investigation of thermal compression effect on the formation of Cu-Au heterogeneous interface: A molecular dynamics study, Y Shu and H Wan and CQ Gui and H Cao and S Chen and DM Wang, MATERIALS TODAY COMMUNICATIONS, 40, 110143 (2024). (DOI: 10.1016/j.mtcomm.2024.110143) (abstract)
The effect of Fe solute atom on interface structure and deformation behavior of Cu/FexNi1-x layered composites by molecular dynamics, WW Pang and K Yang and AS Liu and FY Han, MATERIALS TODAY COMMUNICATIONS, 40, 110161 (2024). (DOI: 10.1016/j.mtcomm.2024.110161) (abstract)
Atomistic study on the deformation behavior of CSL low angle tilt grain boundaries in BCC iron, J Veerababu and A Nagesha and V Shankar, MATERIALS TODAY COMMUNICATIONS, 40, 110111 (2024). (DOI: 10.1016/j.mtcomm.2024.110111) (abstract)
Rayleigh-Taylor turbulence in strongly coupled dusty plasmas, R Wani and M Verma and S Tiwari, PHYSICS OF PLASMAS, 31, 082306 (2024). (DOI: 10.1063/5.0216032) (abstract)
Atomistic insight of deformation mechanisms and mechanical characteristics of nano-scale silver (100) using nanoindentation, H Mes-adi and M Lablali and MA Ichou and A Ou-khouya and M Tahiri and K Saadouni and M Mazroui, MATERIALS TODAY COMMUNICATIONS, 40, 110086 (2024). (DOI: 10.1016/j.mtcomm.2024.110086) (abstract)
Strained behavior of monolayer HfS2, HfSe2, and HfTe2 from molecular dynamic simulations, X Chang and HC Li, MATERIALS TODAY COMMUNICATIONS, 40, 110169 (2024). (DOI: 10.1016/j.mtcomm.2024.110169) (abstract)
Effect of Heat Treatment on Microstructures and Mechanical Properties of Graphene/Aluminum Composites: Insights from Atomic Simulations, ZX Shen and L Chen and LY Wang and J Xia and RJ Wang and C Tang, METALS, 14, 923 (2024). (DOI: 10.3390/met14080923) (abstract)
Mechanical and Lattice Thermal Properties of Si-Ge Lateral Heterostructures, LH Zhao and L Huang and K Wang and WH Mu and Q Wu and Z Ma and K Ren, MOLECULES, 29, 3823 (2024). (DOI: 10.3390/molecules29163823) (abstract)
Designing Accurate Moment Tensor Potentials for Phonon-Related Properties of Crystalline Polymers, L Reicht and L Legenstein and S Wieser and E Zojer, MOLECULES, 29, 3724 (2024). (DOI: 10.3390/molecules29163724) (abstract)
Molecular Dynamics Study on the Mechanical Behaviors of Nanotwinned Titanium, BX Wu and KK Jin and Y Yao, METALS, 14, 918 (2024). (DOI: 10.3390/met14080918) (abstract)
Free Energy Evaluation of Cavity Formation in Metastable Liquid Based on Stochastic Thermodynamics, I Shimizu and M Matsumoto, ENTROPY, 26, 700 (2024). (DOI: 10.3390/e26080700) (abstract)
Protective Effects of Small Molecular Inhibitors on Steel Corrosion: The Generation of a Multi-Electric Layer on Passivation Films, SR Wu and CB Liu and HJ Xu and F Guo and FX Chen and MM Li and P Wang, BUILDINGS, 14, 2558 (2024). (DOI: 10.3390/buildings14082558) (abstract)
Simulation Study of Crystalline Al2O3 Thin Films Prepared at Low Temperatures: Effect of Deposition Temperature and Biasing Voltage, W Jiang and JH Ju and YL Sun and L Weng and ZY Wang and XF Wang and JN Liu and EH Wang, METALS, 14, 875 (2024). (DOI: 10.3390/met14080875) (abstract)
Deformation Mechanisms Dominated by Decomposition of an Interfacial Misfit Dislocation Network in Ni/Ni3Al Multilayer Structures, ZW Zhang and XY Zhang and R Yang and J Wang and CS Lu, MATERIALS, 17, 4006 (2024). (DOI: 10.3390/ma17164006) (abstract)
Determination of the Diffusion Coefficients of Binary CH4 and C2H6 in a Supercritical CO2 Environment (500-2000 K and 100-1000 atm) by Molecular Dynamics Simulations, CH Wang and KRV Manikantachari and AE Masunov and SS Vasu, ENERGIES, 17, 4028 (2024). (DOI: 10.3390/en17164028) (abstract)
Premixing degree-dependent reaction mechanisms of premixed Ni/Al nanolaminates under shock loading, YF Xie and KX Zhu and FN Xue and JL Shao and PW Chen, PHYSICS OF FLUIDS, 36, 086124 (2024). (DOI: 10.1063/5.0216018) (abstract)
Solute Segregation and Pinning Effect on Lateral Twin Boundary in Magnesium, HY Zhang and Q Zhang and HW Sun and MY Gong and J Wang and Y Liu, METALS, 14, 942 (2024). (DOI: 10.3390/met14080942) (abstract)
Evolution Process of Fault Silica Aerogel under High Temperatures: A Molecular Dynamics Approach, WP Yue and T Luo and KD Liu, GELS, 10, 539 (2024). (DOI: 10.3390/gels10080539) (abstract)
A High-Throughput Molecular Dynamics Study for the Modeling of Cryogenic Solid Formation, S Giusepponi and F Buonocore and M Celino and A Iaboni and A Frattolillo and S Migliori, CRYSTALS, 14, 741 (2024). (DOI: 10.3390/cryst14080741) (abstract)
Stability discussion of metal carbonates in aqueous solution: Reactive force field and density functional theory, C Shen and L Lin and M Lan and XS Chen and W Zhao, EPL, 147, 35002 (2024). (DOI: 10.1209/0295-5075/ad5b84) (abstract)
CMAS-phobic and infiltration-inhibiting protective layer material for thermal barrier coatings, SJ Meng and L Guo and HB Guo and YP Wang and HL Liu, JOURNAL OF ADVANCED CERAMICS, 13, 1254-1267 (2024). (DOI: 10.26599/JAC.2024.9220934) (abstract)
Comparative Study of Collision Cascades and Resulting Displacement Damage in GaN, Si, and Ge, J Parize and T Jarrin and A Fées and D Lambert and A Jay and V Morin and A Hemeryck and N Richard, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 71, 1461-1469 (2024). (DOI: 10.1109/TNS.2024.3380674) (abstract)
Molecular dynamics study of high temperature Ag-Cu-Sn liquid metal infiltration between Ag-Cu alloys:Influences : Influences of adsorption and dissolution, YR Zhao and M Shibahara and XY Fan and C Liu and JM Li, MATERIALS TODAY COMMUNICATIONS, 40, 110167 (2024). (DOI: 10.1016/j.mtcomm.2024.110167) (abstract)
Phonon Spectra and Lattice Thermal Conductivity of High-Performance Thermoelectric SnSe, AN Filanovich and AA Povzner, JETP LETTERS, 120, 195-198 (2024). (DOI: 10.1134/S0021364024602124) (abstract)
Superplasticity induced by cyclic phase transitions in nanosystems: An atomic study, G Wang and BJ Wang and Y Li and C Xu, MATERIALS TODAY COMMUNICATIONS, 40, 109585 (2024). (DOI: 10.1016/j.mtcomm.2024.109585) (abstract)
Exploring the thermal decomposition mechanism of nitromethane via a neural network potential, MH Lv and YF Zhang and RZ Liu and YH Ma and L Liu and WZ Li and HX Liu and JY Liu, MATERIALS TODAY COMMUNICATIONS, 40, 109624 (2024). (DOI: 10.1016/j.mtcomm.2024.109624) (abstract)
Tensile and compressive response of tungsten g-TPMS lattice structures, Z Islam and T Ahmed and M Mayyas and M Abouheaf, MATERIALS TODAY COMMUNICATIONS, 40, 109606 (2024). (DOI: 10.1016/j.mtcomm.2024.109606) (abstract)
Molecular dynamics simulation analysis of energy deposition on the evolution of single crystal silicon defect system, DY Geng and XG Guo and CK Wang and YM Deng and S Gao, MATERIALS TODAY COMMUNICATIONS, 40, 109576 (2024). (DOI: 10.1016/j.mtcomm.2024.109576) (abstract)
On the Identification of Solid-Like Clusters in a Crystallizing Yukawa System, BA Klumov, JETP LETTERS, 120, 259-264 (2024). (DOI: 10.1134/S0021364024602665) (abstract)
Effect of Deformation on the Diffusion Properties of β-Zr at High Temperatures, DA Konov and KP Sidnov and RI Sinyakov and MP Belov, PHYSICS OF METALS AND METALLOGRAPHY, 125, 843-850 (2024). (DOI: 10.1134/S0031918X24601173) (abstract)
Patching-based deep-learning model for the inpainting of Bragg coherent diffraction patterns affected by detector gaps, M Masto and V Favre- Nicolin and S Leake and T Schulli and MI Richard and E Bellec, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 57, 966-974 (2024). (DOI: 10.1107/S1600576724004163) (abstract)
Microstructure and hardness of CoNiCrFeTix high-entropy alloy coatings prepared by laser cladding: Combining experimental and molecular dynamics simulation, L Xie and GD Wu and XF Fu and XY Wang and CY Li and Q Peng and WR Wang and Y Zhang and YB Huang, MATERIALS TODAY COMMUNICATIONS, 40, 109597 (2024). (DOI: 10.1016/j.mtcomm.2024.109597) (abstract)
Surface hydroxylation engineering to boost oxygen evolution reaction on IrO2/TiO2 for PEM water electrolyzer, CL Yang and WH Ling and YP Zhu and YX Yang and S Dong and CY Wu and ZR Wang and S Yang and J Li and GL Wang and YF Huang and B Yang and QQ Cheng and Z Liu and H Yang, APPLIED CATALYSIS B-ENVIRONMENT AND ENERGY, 358, 124462 (2024). (DOI: 10.1016/j.apcatb.2024.124462) (abstract)
Structural Transition in Strongly Coupled Coulomb Clusters, DI Zhukhovitskii and EE Perevoshchikov, HIGH TEMPERATURE, 62, 421-432 (2024). (DOI: 10.1134/S0018151X25700142) (abstract)
Constructing Slip Stacking Diversity in Van der Waals Homobilayers, Y Chen and JG Lin and JJ Jiang and DY Wang and Y Yu and SH Li and JA Pan and HT Chen and WG Mao and HH Xing and FP Ouyang and Z Luo and S Zhou and F Liu and SS Wang and J Zhang, ADVANCED MATERIALS, 36 (2024). (DOI: 10.1002/adma.202404734) (abstract)
Polyampholytes with Various Charge Distributions: Conformation States via Computer Simulation, PV Kitina and AA Glagoleva and VV Vasilevskaya, MACROMOLECULAR RAPID COMMUNICATIONS, 45 (2024). (DOI: 10.1002/marc.202400426) (abstract)
Investigation of fracture behaviors in copper influenced by the angle of oblique edge nanocrack, DH Go and JS Shim and CY Cui and HG Beom, JOURNAL OF MATERIALS SCIENCE, 59, 14747-14765 (2024). (DOI: 10.1007/s10853-024-10060-5) (abstract)
Elastic plate basis for the deformation and electron diffraction of twisted bilayer graphene on a substrate, MK Choi and SH Sung and R Hovden and EB Tadmor, PHYSICAL REVIEW B, 110, 024116 (2024). (DOI: 10.1103/PhysRevB.110.024116) (abstract)
A model for predicting grain-boundary energy of refractory high-entropy alloys based on local element concentration, QX Zhu and X Li and W Gao and Q Jiang, SCRIPTA MATERIALIA, 252, 116285 (2024). (DOI: 10.1016/j.scriptamat.2024.116285) (abstract)
The synergistic effect mechanism of H2 generation during coal/ammonia co-pyrolysis, DK Hong and YJ Guo and CB Wang and T Xu and SX Ma, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 40, 105678 (2024). (DOI: 10.1016/j.proci.2024.105678) (abstract)
Molecular dynamics simulations study on structure and mechanical properties of Na2O-CaO-Al2O3-B2O3-SiO2 glasses with different Al2O3/ B2O3 ratio, LL Zhang and WK Gao and Y Qu and ZY Kang and J Li and PF Xu and ZY Tang and YY Li and YL Yue and JF Kang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 641, 123154 (2024). (DOI: 10.1016/j.jnoncrysol.2024.123154) (abstract)
Effect of branching degree of quaternized poly(p-terphenyl p-terphenyl isatin) on the performance of anion exchange membrane water electrolyzers, Q Liu and HM Gao and BH Liu and JS Han and Y Pang and CJ Zhao, JOURNAL OF MEMBRANE SCIENCE, 709, 123133 (2024). (DOI: 10.1016/j.memsci.2024.123133) (abstract)
Stable lithium storage with strong-grain sustained pinning-reinforced nanocrystalline silicon, TJ Hu and HC Zhou and JJ Tang and S Chen and ZX Li and X Yu and YG Zhang and J Yang and XY Zhou, ENERGY & ENVIRONMENTAL SCIENCE, 17, 6377-6392 (2024). (DOI: 10.1039/d4ee02202e) (abstract)
Effect of monovacancy defects on anisotropic mechanical behavior of monolayer graphene: A molecular dynamics study, JY Ma and KY Wang and ML Tang and Y He and XJ Gao and P Gao and JT Sun, DIAMOND AND RELATED MATERIALS, 148, 111437 (2024). (DOI: 10.1016/j.diamond.2024.111437) (abstract)
Nanoparticle agglomeration in molten salt nanofluids: Free energy landscape and its impacts on thermal transport property degradation, F Liang and J Ding and R Li and DJ Lee and SL Liu, JOURNAL OF MOLECULAR LIQUIDS, 410, 125632 (2024). (DOI: 10.1016/j.molliq.2024.125632) (abstract)
Breaking the vitrification limitation of monatomic metals, X Tong and YE Zhang and BS Shang and HP Zhang and ZZ Li and Y Zhang and G Wang and YH Liu and Y Zhao and B Zhang and HB Ke and JH Zhou and HY Bai and WH Wang, NATURE MATERIALS, 23 (2024). (DOI: 10.1038/s41563-024-01967-0) (abstract)
Effect of Li2O on the structure and properties of low-boron aluminosilicate fiber glasses from molecular dynamics simulations and quantitative structure-property relationship analysis, WQ Xie and H Li and DR Neuville and JC Du, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 107, 7810-7824 (2024). (DOI: 10.1111/jace.20001) (abstract)
The CNT@BNNT Nano-oscillator Remotely Driven by an Electric Field, C Ma and W Gao, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 13045-13051 (2024). (DOI: 10.1021/acs.jpcc.4c02341) (abstract)
Emergence of Multiphase Condensates from a Limited Set of Chemical Building Blocks, F Chen and WM Jacobs, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 6881-6889 (2024). (DOI: 10.1021/acs.jctc.4c00323) (abstract)
High-temperature multi-vacancy mediated diffusion of nitrogen in diamond: MD simulations and mid-IR laser experiments, A Zelenina and N Smirnov and P Pakholchuk and N Busleev and V Vins and P Danilov and A Gorevoy and N Orekhov and S Kudryashov, DIAMOND AND RELATED MATERIALS, 148, 111427 (2024). (DOI: 10.1016/j.diamond.2024.111427) (abstract)
Water dynamics in calcium silicate hydrates probed by inelastic neutron scattering and molecular dynamics simulations, Z Zhakiyeva and V Magnin and A Poulain and S Campillo and MP Asta and R Besselink and S Gaboreau and F Claret and S Grangeon and S Rudic and S Rols and M Jiménez-Ruiz and IC Bourg and AES Van Driessche and GJ Cuello and A Fernández- Martínez, CEMENT AND CONCRETE RESEARCH, 184, 107616 (2024). (DOI: 10.1016/j.cemconres.2024.107616) (abstract)
Shape and size tunability of sheets of interlocked ring copolymers, J Luengo-Márquez and S Assenza and C Micheletti, SOFT MATTER, 20, 6595-6607 (2024). (DOI: 10.1039/d4sm00694a) (abstract)
Water and ions in electrified silica nano-pores: a molecular dynamics study, M Tavakol and K Voïtchovsky, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 22062-22072 (2024). (DOI: 10.1039/d4cp00750f) (abstract)
Absorption bias: A descriptor for radiation tolerance of polycrystalline BCC metals, LM Wei and Z Zhao and YG Li and QR Zheng and CG Zhang and JY Li and GF Zhao and B Da and Z Zeng, JOURNAL OF NUCLEAR MATERIALS, 600, 155295 (2024). (DOI: 10.1016/j.jnucmat.2024.155295) (abstract)
Structural, mechanical and rheological characterization of ZrNb metallic glasses using atomistic simulations, N Amigo and FJ Valencia, JOURNAL OF NON-CRYSTALLINE SOLIDS, 641, 123147 (2024). (DOI: 10.1016/j.jnoncrysol.2024.123147) (abstract)
Vibrational dynamics dictate heat transport in metal-organic frameworks with gas adsorbates, CY Yuan and SS Sorensen and T Du and YC Song and MM Smedskjaer, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 233, 126015 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.126015) (abstract)
Revealing the structural and transport properties in the narrow channels of porous carbon for fuel cells, RW Zuo and LH Fan and JQ Wang and Q Du and K Jiao, ENERGY, 307, 132624 (2024). (DOI: 10.1016/j.energy.2024.132624) (abstract)
Stress-tunable abilities of glass forming and mechanical amorphization, XX Li and BS Shang and HB Ke and ZD Wu and Y Lu and HY Bai and WH Wang, ACTA MATERIALIA, 277, 120218 (2024). (DOI: 10.1016/j.actamat.2024.120218) (abstract)
The mechanisms underlying Li+/Mg2+ separation in ZIF-8 under an electric field from atomistic simulations, XL Fu and F Zheng and SJ Xie and YL Ji and CJ Gao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 22220-22229 (2024). (DOI: 10.1039/d4cp02045f) (abstract)
A novel sp3 carbon allotrope with 4+5+6+7+8 odd-even ring, T Yu and SC Zhu and YL Hou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 22182-22188 (2024). (DOI: 10.1039/d4cp01858c) (abstract)
Transport coefficient approach for characterizing nonequilibrium dynamics in soft matter, HR He and HY Liang and MQ Chu and Z Jiang and JJ de Pablo and M Tirrell and S Narayanan and W Chen, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2401162121 (2024). (DOI: 10.1073/pnas.2401162121) (abstract)
Continuum modelling of size segregation and flow in dense, bidisperse granular media: accounting for segregation driven by both pressure gradients and shear-strain-rate gradients, H Singh and DR Liu and DL Henann, JOURNAL OF FLUID MECHANICS, 988, A43 (2024). (DOI: 10.1017/jfm.2024.477) (abstract)
Two-Regime Conformation of Grafted Polymer on Nanoparticle Determines Symmetry of Nanoparticle Self-Assembly, JW Yu and H Yun and WB Lee and Y Kim, ADVANCED SCIENCE, 11 (2024). (DOI: 10.1002/advs.202406720) (abstract)
Triple Junction Segregation Dominates the Stability of Nanocrystalline Alloys, AK Barnett and O Hussein and M Alghalayini and A Hinojos and JE II Nathaniel and DL Medlin and K Hattar and BL Boyce and F Abdeljawad, NANO LETTERS, 24, 9627-9634 (2024). (DOI: 10.1021/acs.nanolett.4c02395) (abstract)
Minimizing Redundancy and Data Requirements of Machine Learning Potential: A Case Study in Interface Combustion, XY Chang and D Zhang and QZ Chu and DP Chen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 6813-6825 (2024). (DOI: 10.1021/acs.jctc.4c00587) (abstract)
A critical edge number revealed for phase stabilities of two- dimensional ball-stick polygons, RJ Zhu and YT Wang, NATURE COMMUNICATIONS, 15, 6389 (2024). (DOI: 10.1038/s41467-024-50796-x) (abstract)
Molecular reconstruction of bis(triethoxysilyl)ethane (BTESE)-derived membranes using simulated annealing algorithm, DL Jin and T Zhang and XX Ren and M Guo and G Li and YZ Ji and J Zhong, JOURNAL OF MEMBRANE SCIENCE, 709, 123091 (2024). (DOI: 10.1016/j.memsci.2024.123091) (abstract)
CO2 transport through swelling organic-rich nanoporous media: Insights on gas permeability from coarse-grained pore-scale simulations, J Wu and YX Gan and PY Huang and LM Shen, JOURNAL OF CLEANER PRODUCTION, 469, 143253 (2024). (DOI: 10.1016/j.jclepro.2024.143253) (abstract)
New lightweight high-entropy alloy coatings: Design concept, experimental characterization, and high-temperature oxidation behaviors, JY Xu and WP Liang and Q Miao and RX Liu and K Zang and JY Yu and JC Wen and YH Wang, SURFACE & COATINGS TECHNOLOGY, 491, 131154 (2024). (DOI: 10.1016/j.surfcoat.2024.131154) (abstract)
Relating defect concentrations to spatially fluctuating lattice strains, AR Warwick and L Reali and SL Dudarev, SCRIPTA MATERIALIA, 252, 116276 (2024). (DOI: 10.1016/j.scriptamat.2024.116276) (abstract)
Intrinsic ultralow lattice thermal conductivity in lead-free halide perovskites Cs3Bi2X9 (X = Br, I), JJ Ma and JJ Zheng and YX Chen and QY Ren and JF Zhang and BT Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 21801-21809 (2024). (DOI: 10.1039/d4cp02005g) (abstract)
Harnessing graph convolutional neural networks for identification of glassy states in metallic glasses, EJ Gurniak and SY Yuan and XZ Ren and PS Branicio, COMPUTATIONAL MATERIALS SCIENCE, 244, 113257 (2024). (DOI: 10.1016/j.commatsci.2024.113257) (abstract)
Understanding the RBS/c spectra of irradiated tungsten: A computational study, A Bruncrona and JT Wu and X Jin and J Byggmästar and F Granberg, COMPUTATIONAL MATERIALS SCIENCE, 244, 113241 (2024). (DOI: 10.1016/j.commatsci.2024.113241) (abstract)
Unveiling microstructure effect on nanoscratch behavior of gold- platinum alloys, GJ Luo and YY Tian and WW Chen and T Lai and GH Li and H Xu and SY Chen and CY Du, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 282, 109594 (2024). (DOI: 10.1016/j.ijmecsci.2024.109594) (abstract)
Thermal properties of liquid entrapped between hybrid wettability surface, P Das and ZAR Bhuiyan and AKMM Morshed and TC Paul, COMPUTATIONAL MATERIALS SCIENCE, 244, 113232 (2024). (DOI: 10.1016/j.commatsci.2024.113232) (abstract)
New insights into the role of nitrogen doping in microporous carbon on the capacitive charge storage mechanism: From ab initio to machine learning accelerated molecular dynamics, YF Zhang and J Tian and H Huang and C Sun and CW Li and GY Li and DY Ji and Z Fan and LJ Pan, CARBON, 229, 119498 (2024). (DOI: 10.1016/j.carbon.2024.119498) (abstract)
Bayesian blacksmithing: discovering thermomechanical properties and deformation mechanisms in high-entropy refractory alloys, J Startt and MJ McCarthy and MA Wood and S Donegan and R Dingreville, NPJ COMPUTATIONAL MATERIALS, 10, 164 (2024). (DOI: 10.1038/s41524-024-01353-z) (abstract)
Determination of γ/γ′ interface free energy for solid state precipitation in Ni-Al alloys from molecular dynamics simulation, JP Tavenner and MI Mendelev and R Neuberger and R Arroyave and R Otis and JW Lawson, JOURNAL OF CHEMICAL PHYSICS, 161, 041102 (2024). (DOI: 10.1063/5.0217993) (abstract)
The effect of shear on nucleation and movement of basal plane dislocations in 4H-SiC, YW Yang and KQ Li and ZY Tong and XD Pi and DR Yang and YC Huang, JOURNAL OF APPLIED PHYSICS, 136, 045706 (2024). (DOI: 10.1063/5.0212043) (abstract)
The thermodynamic effects of solute on void nucleation in Mg alloys, V Munizaga and ML Falk, JOURNAL OF CHEMICAL PHYSICS, 161, 044509 (2024). (DOI: 10.1063/5.0196513) (abstract)
Harvesting nucleating structures in nanoparticle crystallization: The example of gold, silver, and iron, A France-Lanord and S Menon and J Lam, JOURNAL OF CHEMICAL PHYSICS, 161, 044108 (2024). (DOI: 10.1063/5.0200850) (abstract)
Shock responses of nanocrystalline molybdenum via molecular dynamics simulation: Grain size and shock intensity effects, Z Lang and C Xu and MD Hu and PW Li and RH Hu and MY Shao and J Zhang and ZX Wang and HP Liu and CM Liu, JOURNAL OF APPLIED PHYSICS, 136, 045901 (2024). (DOI: 10.1063/5.0217406) (abstract)
Orientation time correlation functions up to the fourth cumulant for liquid water, CC Hsu and HJ Chiu and CW Wang and TM Wu, JOURNAL OF MOLECULAR LIQUIDS, 410, 125575 (2024). (DOI: 10.1016/j.molliq.2024.125575) (abstract)
Unusual dynamics of tetrahedral liquids caused by the competition between dynamic heterogeneity and structural heterogeneity, SC Lee, JOURNAL OF CHEMICAL PHYSICS, 161, 044502 (2024). (DOI: 10.1063/5.0215370) (abstract)
Al nanowire-embedded silicon for broadband optical modulation: Forming mechanism and optical performance, YX Jiang and HL Chen and ZL Chen and H Xiong and QJ Zhang and H Chen and JH Gao and HT Cao, APPLIED MATERIALS TODAY, 40, 102353 (2024). (DOI: 10.1016/j.apmt.2024.102353) (abstract)
FeNNol: An efficient and flexible library for building force-field- enhanced neural network potentials, T Plé and O Adjoua and L Lagardère and JP Piquemal, JOURNAL OF CHEMICAL PHYSICS, 161, 042502 (2024). (DOI: 10.1063/5.0217688) (abstract)
Atomistic wave packet investigation of phonon scattering at rough surfaces, XS Zhang and Y Wang and DQ Lei and ZF Wang, JOURNAL OF APPLIED PHYSICS, 136, 045102 (2024). (DOI: 10.1063/5.0214814) (abstract)
Calculations for preemptive surface adsorbate drive-off to minimize plasma formation during operation of high-power microwave sources, YM Pokhrel and SC Shrestha and Y Iqbal and S Portillo and RP Joshi, JOURNAL OF APPLIED PHYSICS, 136, 043303 (2024). (DOI: 10.1063/5.0213493) (abstract)
Two-scale concurrent simulations for crack propagation using FEM-DEM bridging coupling, M Voisin-Leprince and J Garcia-Suarez and G Anciaux and JF Molinari, COMPUTATIONAL PARTICLE MECHANICS, 11, 2235-2243 (2024). (DOI: 10.1007/s40571-024-00788-x) (abstract)
Solvation vs concentration fluctuations: confined dilute electrolytes near demixing at constant potential, E Lomba and I Cardeñosa and LM Varela, MOLECULAR PHYSICS, 122 (2024). (DOI: 10.1080/00268976.2024.2376895) (abstract)
Ionic Liquids as Extraction Desulfurizers and Corrosion Inhibitors: Experimental and Theoretical Studies, FS Cui and W Zhan and B Laiwang and JC Jiang and YQ Ni, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 12, 12029-12041 (2024). (DOI: 10.1021/acssuschemeng.4c03572) (abstract)
Toward an ab Initio Description of Adsorbate Surface Dynamics, S Sivakumar and A Kulkarni, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 13238-13248 (2024). (DOI: 10.1021/acs.jpcc.4c02250) (abstract)
Many-Body MYP2 Force-Field: Toward the Crystal Growth Modeling of Hybrid Perovskites, A Mattoni and S Argiolas and G Cozzolino and D Dell'Angelo and A Filippetti and C Caddeo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 6781-6789 (2024). (DOI: 10.1021/acs.jctc.4c00391) (abstract)
The effect of using simulator " evolution of electrical systems" " in electricity lessons on students' ' motivation and academic performance, H Yakkou and A Chillali and NEE Elyamani and K El Khattabi, HELIYON, 10, e34770 (2024). (DOI: 10.1016/j.heliyon.2024.e34770) (abstract)
Direct observation of ordered-disordered structural transition of MoS2-confined ionic liquids, YM Lu and WL Ding and K Li and YL Wang and BB Cao and RR He and HY He, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 72, 126-132 (2024). (DOI: 10.1016/j.cjche.2024.05.015) (abstract)
Various rejuvenation behavior of Cu-Zr-Al-(Sn) metallic glass via deep cryogenic cycling treatment, MZ Wang and W Guo and SL Lü and JC Wang and SS Wu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 912, 146994 (2024). (DOI: 10.1016/j.msea.2024.146994) (abstract)
Atomistic simulations of the frictional properties of 2D materials: a review, G Wu and S Ogata and L Gao, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 57, 293001 (2024). (DOI: 10.1088/1361-6463/ad365c) (abstract)
Superstrong, sustainable, origami wood paper enabled by dual-phase nanostructure regulation in cell walls, JF Tang and LP Wu and XQ Fan and XF Dong and XQ Li and YJ Xie and J Li and JC Rao and T Li and WT Gan, SCIENCE ADVANCES, 10, eado5142 (2024). (DOI: 10.1126/sciadv.ado5142) (abstract)
Modulating the Water Contact Angle Using Surface Roughness: Interfacial Properties of Hexagonal Boron Nitride Surfaces, AK Verma and BB Sharma, LANGMUIR, 40, 16058-16068 (2024). (DOI: 10.1021/acs.langmuir.4c00870) (abstract)
Diffusion, density, and defects on spheres, JE Bond and AJ Yeh and JR Edison and MA Bevan, SOFT MATTER, 20, 6371-6383 (2024). (DOI: 10.1039/d4sm00746h) (abstract)
Liquefaction efficiency study of heterogeneous condensation of methane- ethane binary gas mixtures with different component contents, YF Du and L Liu and H Han and L Liu and JC Cui and YX Li and JL Zhu and ME Liu, ENERGY, 306, 132564 (2024). (DOI: 10.1016/j.energy.2024.132564) (abstract)
Grain boundaries improve hydrogen storage in Palladium hollow nanoparticles, J López and W Schmidth and F Roco and W Soto and M Ramírez and A Prada and FJ Valencia and A Varas and J Rogan, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 81, 805-811 (2024). (DOI: 10.1016/j.ijhydene.2024.07.108) (abstract)
Drop-Weight Impact Resistance of 3D-Printed Complex Zeolite-Inspired Structures, RS Ambekar and EF Oliveira and P Pugazhenthi and S Singh and DR Mahapatra and DS Galvao and CS Tiwary, ADVANCED ENGINEERING MATERIALS, 26 (2024). (DOI: 10.1002/adem.202400035) (abstract)
Investigation on the room temperature compressive creep behavior of TC4 titanium alloy joints with vacuum electron beam welding, YW Yan and P Liu and AQ Wang and JP Xie and XQ Bian and ZB Wang, SOLID STATE COMMUNICATIONS, 391, 115641 (2024). (DOI: 10.1016/j.ssc.2024.115641) (abstract)
Multi-scale modeling of thermal and chemical kinetic characterization of composites during high-temperature pyrolysis by scale-bridging reactive molecular dynamics, J Tang and HY Xing and J Zhao and GC Yao and X Yan and DS Wen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 231, 125903 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125903) (abstract)
Solvent quality and nonbiological oligomer folding: revisiting conventional paradigms, CJD Foumthuim and T Arcangeli and T Skrbic and A Giacometti, SOFT MATTER, 20, 6507-6527 (2024). (DOI: 10.1039/d4sm00727a) (abstract)
Density functional theory and ReaxFF MD study on steam-induced nitrogen migration mechanism during char gasification, SW Zhang and SH Zhao and HM Gu, JOURNAL OF THE ENERGY INSTITUTE, 116, 101763 (2024). (DOI: 10.1016/j.joei.2024.101763) (abstract)
Thermal decomposition behaviors of adamantane and 1-methyladamantane in oxygen atmosphere: ReaxFF molecular dynamics simulation, L Song and TC Zhang and Y Zhang and BC Chen and J Ye and FC Hou and J Sun and SQ Zhou, FUEL, 375, 132603 (2024). (DOI: 10.1016/j.fuel.2024.132603) (abstract)
Molecular Dynamics Simulation of Uniaxial Tensile Mechanical Properties and Failure Mechanisms of MgAl2O4 Spinel, AQ Pan and WY Wang and H Zhang and SM Hao and JP Xie and AQ Wang, ADVANCED ENGINEERING MATERIALS, 26 (2024). (DOI: 10.1002/adem.202400476) (abstract)
Substrate deformability and applied normal force are coupled to change nanoscale friction, ZY Yu and MY Huang and XR Zhang, NANOSCALE ADVANCES, 6, 4922-4931 (2024). (DOI: 10.1039/d4na00252k) (abstract)
Giant Piezoelectric Effects of Topological Structures in Stretched Ferroelectric Membranes, YH Hu and JY Yang and S Liu, PHYSICAL REVIEW LETTERS, 133, 046802 (2024). (DOI: 10.1103/PhysRevLett.133.046802) (abstract)
Predictive modeling of dielectric properties in crosslinked polyphenylene oxide systems: Molecular dynamics simulations and experimental validation, XW Wu and ZM Fang and XT Zhu and C Luo and D Li and QF Liu and K Xue and K Wang, POLYMER ENGINEERING AND SCIENCE, 64, 4834-4849 (2024). (DOI: 10.1002/pen.26884) (abstract)
Magnetic fields reveal signatures of triplet-pair multi-exciton photoluminescence in singlet fission, JL Feng and P Hosseinabadi and DM de Clercq and B Carwithen and MP Nielsen and MW Brett and SKK Prasad and AAD Farahani and HL Li and SN Sanders and JE Beves and NJ Ekins-Daukes and JH Cole and P Thordarson and DM Huang and MJY Tayebjee and TW Schmidt, NATURE CHEMISTRY, 16 (2024). (DOI: 10.1038/s41557-024-01591-0) (abstract)
Impact of atomic packing and electronic structure on icosahedral short- range order and glass-forming ability of Zr-Cu metallic glasses, JP Anadani and KG Soni and SB Pillai and PK Jha and KN Lad, MOLECULAR SIMULATION, 50, 1106-1115 (2024). (DOI: 10.1080/08927022.2024.2382308) (abstract)
Expanding the Design Space of Polymer-Metal Organic Framework (MOF) Gels by Understanding Polymer-MOF Interactions, P Verma and MS Bannon and MK Kuenen and S Raj and A Dhakal and K Stone and AW Nichols and CW Machan and YJ Colón and RA Letteri and G Giri, CHEMISTRY OF MATERIALS, 36, 9356-9369 (2024). (DOI: 10.1021/acs.chemmater.4c00112) (abstract)
Nanometer-Thick ITIC Bulk Heterojunction Films as Non-Fullerene Acceptors in Organic Solar Cells, TY Huang and AP Le Brun and B Sochor and CM Wu and Y Bulut and P Müller-Buschbaum and SV Roth and YL Yang, ACS APPLIED NANO MATERIALS, 7, 17588-17595 (2024). (DOI: 10.1021/acsanm.4c02865) (abstract)
Carbon quantum dots-embedded reduced graphene oxide compact films for highly pressure-tolerant electrodes, D Lin and ZY Zhou and RH Shi and B Chen and ZL Huang and HB Tang and J Wang and XG Zhu and C Shao and FM Han, JOURNAL OF MATERIALS CHEMISTRY A, 12, 19885-19890 (2024). (DOI: 10.1039/d4ta03719g) (abstract)
Impact of mixing low-reactivity gases on the mechanism of hydrogen spontaneous combustion: A ReaxFF MD study, H Li and XW Cao and ZY Xu and HG Cao and L Teng and J Bian, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 81, 497-511 (2024). (DOI: 10.1016/j.ijhydene.2024.07.330) (abstract)
Atomic oxygen erosion mechanism of polyimide via reactive molecular dynamics simulation and density functional theory calculation, YW Gong and GX Li and YK Pan and H Tian and B Niu and Y Xing and XB Liang and YY Zhang and DH Long, POLYMER DEGRADATION AND STABILITY, 228, 110928 (2024). (DOI: 10.1016/j.polymdegradstab.2024.110928) (abstract)
Influence of crystalline structure on creep resistance capability in semi-crystalline Polymers: A coarse-grained molecular dynamics study, H Kim and J Choi, INTERNATIONAL JOURNAL OF FATIGUE, 188, 108517 (2024). (DOI: 10.1016/j.ijfatigue.2024.108517) (abstract)
PdTi alloys as an excellent catalyst for semi-hydrogenation reactions, RM Bergua and T Pavloudis and A Ugartemendia and RE Palmer and E Jimenez-Izal, APPLIED SURFACE SCIENCE, 672, 160798 (2024). (DOI: 10.1016/j.apsusc.2024.160798) (abstract)
Modeling of Nanomaterials for Supercapacitors: Beyond Carbon Electrodes, S Bi and L Knijff and XL Lian and A van Hees and C Zhang and M Salanne, ACS NANO, 18, 19931-19949 (2024). (DOI: 10.1021/acsnano.4c01787) (abstract)
Unexpected solid shear response of liquid-like nanoconfined water films and the effect on friction, Y Zhao and LY Bao and XL Fan and F Zhou, TRIBOLOGY INTERNATIONAL, 199, 109994 (2024). (DOI: 10.1016/j.triboint.2024.109994) (abstract)
Interatomic potential of the MgAl2O4/Al interface and its application in strengthening mechanisms, AQ Pan and HQ Song and WY Wang and H Zhang and SM Hao and JP Xie and AQ Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 32, 67-76 (2024). (DOI: 10.1016/j.jmrt.2024.07.124) (abstract)
Interface dislocation trajectory and long-range strain associated with the migration of semicoherent interfaces, JY Zhang and ZP Sun and YS Zhang and WZ Zhang, ACTA MATERIALIA, 277, 120167 (2024). (DOI: 10.1016/j.actamat.2024.120167) (abstract)
Non-basal plasticity in the μ-phase at room temperature, W Luo and C Gasper and S Zhang and P Sun and N Ulumuddin and A Petrova and Y Lysogorskiy and R Drautz and Z Xie and S Korte-Kerzel, ACTA MATERIALIA, 277, 120202 (2024). (DOI: 10.1016/j.actamat.2024.120202) (abstract)
Prediction of high thermal rectification behavior in carbon/C3N heteronanotubes based on nonequilibrium molecular dynamics simulations, ZB Xing and YG Liu and N Wu and S Wang and XT Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 21727-21738 (2024). (DOI: 10.1039/d4cp01890g) (abstract)
Multi-condensate state as a functional strategy to optimize the cell signaling output, A Chattaraj and EI Shakhnovich, NATURE COMMUNICATIONS, 15, 6268 (2024). (DOI: 10.1038/s41467-024-50489-5) (abstract)
Mesoporous Metal Sponges Produced by Explosive Decomposition, MB Cortie and S Supansomboon and A Dowd and MD Arnold, CHEMPHYSCHEM, 25 (2024). (DOI: 10.1002/cphc.202400439) (abstract)
Effects of Ligand Chemistry on Ion Transport in 2D Hybrid Organic- Inorganic Perovskites, GC Wei and AB Kaplan and H Zhang and YL Loo and MA Webb, ADVANCED ENERGY MATERIALS, 14 (2024). (DOI: 10.1002/aenm.202401087) (abstract)
Biodegradable, strong, and clear wood package for plastic alternative, JF Tang and XQ Fan and HZ Huang and XF Dong and XQ Li and PR Wang and R Yin and YJ Xie and J Li and G Tan and ZQ Pang and WT Gan, NANO RESEARCH, 17, 8531-8541 (2024). (DOI: 10.1007/s12274-024-6831-y) (abstract)
Role of Fe/Mn elements tuning in the shock dynamics of CoCrNi-based alloy, SW Song and HT Li and XH Peng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 281, 109585 (2024). (DOI: 10.1016/j.ijmecsci.2024.109585) (abstract)
The effect of temperature on monocrystalline Si nanoindentation side effects: A molecular dynamics study, ZT Li and SH Kang and DX Wu and MJ Ren and XQ Zhang and J Lei and LM Zhu and D Li, VACUUM, 228, 113453 (2024). (DOI: 10.1016/j.vacuum.2024.113453) (abstract)
Hydrogen effects on the deformation and slip localization in a single crystal austenitic stainless steel, FD León-Cázares and XW Zhou and B Kagay and JD Sugar and C Alleman and J Ronevich and C San Marchi, INTERNATIONAL JOURNAL OF PLASTICITY, 180, 104074 (2024). (DOI: 10.1016/j.ijplas.2024.104074) (abstract)
Navigating the molecular landscape of environmental science and heavy metal removal: A simulation-based approach, I Salahshoori and MAL Nobre and A Yazdanbakhsh and RE Malekshah and M Asghari and HA Khonakdar and AH Mohammadi, JOURNAL OF MOLECULAR LIQUIDS, 410, 125592 (2024). (DOI: 10.1016/j.molliq.2024.125592) (abstract)
Achieving superior strength-ductility synergy and enhanced corrosion resistance in a novel medium-entropy alloy via grain refinement strategy, ZM Pan and H Luo and QC Zhao and HX Cheng and CY Dou and XB Yan and Y Liu, CORROSION SCIENCE, 237, 112314 (2024). (DOI: 10.1016/j.corsci.2024.112314) (abstract)
Topological Programmability of Isomerizable Polymers, QH Chen and XY Xia and WH Huang and LQ Zhang and R Ni and J Liu, PHYSICAL REVIEW LETTERS, 133, 048101 (2024). (DOI: 10.1103/PhysRevLett.133.048101) (abstract)
In-Plane Mesoporous 3D Flower-Like Mo2Ti2C3Clx MXene Anodes for Li-Ion Batteries: From Structure to Performance, D Gandla and Q Li and YA Zhou and YH Yan and ZX Liu and J Chen and DQ Tan, SMALL, 20, 2404880 (2024). (DOI: 10.1002/smll.202404880) (abstract)
Nucleation Patterns of Polymer Crystals Analyzed by Machine Learning Models, A Bhardwaj and JU Sommer and M Werner, MACROMOLECULES, 57, 9711-9724 (2024). (DOI: 10.1021/acs.macromol.4c00920) (abstract)
Thermal stability mechanism and operating temperature limit of molten chloride salts for thermal energy storage and concentrated solar power applications, ZZ Rong and Y Ye and J Ding and F Qiao, RENEWABLE ENERGY, 231, 121037 (2024). (DOI: 10.1016/j.renene.2024.121037) (abstract)
Investigation of Iron Nanoparticle Oxidation under External Electrostatic Fields Using Reactive Molecular Dynamics, EM Kritikos and A Giusti, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 12364-12385 (2024). (DOI: 10.1021/acs.jpcc.4c00722) (abstract)
Experimental and molecular dynamics multiscale study on sintering and interfacial reaction of Fe2O3/CaO 2 O 3 /CaO particle system, RB Zeng and ZJ Shen and HG Zhang and YX Cheng and QF Liang and HF Liu, CHEMICAL ENGINEERING JOURNAL, 496, 153911 (2024). (DOI: 10.1016/j.cej.2024.153911) (abstract)
Quantitative analysis of the polishing performance of Wurtzite-SiC surface texture on surface quality and material removal rate, TT Do and PC Le and TH Fang, TRIBOLOGY INTERNATIONAL, 199, 110020 (2024). (DOI: 10.1016/j.triboint.2024.110020) (abstract)
In silico monitoring of non-reactive gas blistering on crystalline substrates, B Goh and CR Li and CL Park and SH Kim and J Oh and J Choi, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 281, 109582 (2024). (DOI: 10.1016/j.ijmecsci.2024.109582) (abstract)
Enhanced fast inertial relaxation engine (FIRE) for multiscale simulations, MJ Tang and F Shuang and P Xiao, COMPUTATIONAL MATERIALS SCIENCE, 244, 113234 (2024). (DOI: 10.1016/j.commatsci.2024.113234) (abstract)
Simultaneous improvement in the elastic and fracture properties of graphene-epoxy nanocomposites-a computational perspective, P Bose and N Koratkar and YF Shi, CARBON, 229, 119455 (2024). (DOI: 10.1016/j.carbon.2024.119455) (abstract)
Theoretical calculations and simulations power the design of inorganic solid-state electrolytes, LR Xia and HZ Liu and Y Pei, NANOSCALE, 16, 15481-15501 (2024). (DOI: 10.1039/d4nr02114b) (abstract)
An Algorithm for Computing Entanglements in an Ensemble of Linear Polymers, PK Patel and S Basu, MACROMOLECULAR THEORY AND SIMULATIONS, 33 (2024). (DOI: 10.1002/mats.202400035) (abstract)
Investigation of the thermal conductivity of SiO2 glass using molecular dynamics simulations, YJ Yang and H Tokunaga and K Hayashi and M Ono and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 107, 7836-7849 (2024). (DOI: 10.1111/jace.20039) (abstract)
Rational Understanding Hydroxide Diffusion Mechanism in Anion Exchange Membranes during Electrochemical Processes with RDAnalyzer, LL Ma and T Wang, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 63, e202403614 (2024). (DOI: 10.1002/anie.202403614) (abstract)
Spontaneous Spatiotemporal Ordering of Single-File Water Flow in Narrow Nanotubes, YJ Wang and YC Lu and JG Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 12488-12494 (2024). (DOI: 10.1021/acs.jpcc.4c01214) (abstract)
On exploiting nonparametric kernel-based probabilistic machine learning over the large compositional space of high entropy alloys for optimal nanoscale ballistics, KK Gupta and S Barman and S Dey and S Naskar and T Mukhopadhyay, SCIENTIFIC REPORTS, 14, 16795 (2024). (DOI: 10.1038/s41598-024-62759-9) (abstract)
X-ray and molecular dynamics study of the temperature-dependent structure of molten NaF-ZrF4, A Wadehra and R Chahal and S Banerjee and A Levy and YF Zhang and HX Yan and D Olds and Y Zhong and U Pal and S Lam and K Ludwig, PHYSICAL REVIEW MATERIALS, 8, 075402 (2024). (DOI: 10.1103/PhysRevMaterials.8.075402) (abstract)
Molecular insights into two-phase flow dynamics in rough illite nanopores: Impact of surface roughness and edge structures, XT Jia and Y Bi and J Qian and YZ Hao and DT Lu, APPLIED CLAY SCIENCE, 258, 107486 (2024). (DOI: 10.1016/j.clay.2024.107486) (abstract)
Commensuration torques and lubricity in double moire systems, N Leconte and Y Park and J An and J Jung, PHYSICAL REVIEW B, 110, 024109 (2024). (DOI: 10.1103/PhysRevB.110.024109) (abstract)
Cryo-FIB machining of group III-V semiconductors suppresses surface nanodroplets, JN Sun and Y Zhang and QH Xiao and YL Han and L Zhang, CIRP ANNALS-MANUFACTURING TECHNOLOGY, 73, 169-172 (2024). (DOI: 10.1016/j.cirp.2024.04.022) (abstract)
Micromechanical modelling of rubbery networks: The role of chain pre- stretch, LM Araujo and I Kryven and L Brassart, INTERNATIONAL JOURNAL OF NON-LINEAR MECHANICS, 166, 104834 (2024). (DOI: 10.1016/j.ijnonlinmec.2024.104834) (abstract)
Prominent phonon transmission across aperiodic superlattice through coherent mode-conversion, T Maranets and Y Wang, APPLIED PHYSICS LETTERS, 125, 042205 (2024). (DOI: 10.1063/5.0220824) (abstract)
Ripplocation and kink boundaries in graphene/copper nanolaminates: A molecular dynamics study, YF Xu and S Zhang and JC Shi and YB Zhu and YQ Li and HA Wu and XY Liu, APPLIED PHYSICS LETTERS, 125, 043101 (2024). (DOI: 10.1063/5.0217552) (abstract)
Systematic Absences of Optical Phonon Modes in Phonon Dispersion Measured by Electron Microscopy, AW Li and PM Zeiger and ZX He and MQ Xu and SJ Pennycook and J Rusz and W Zhou, PHYSICAL REVIEW LETTERS, 133, 046101 (2024). (DOI: 10.1103/PhysRevLett.133.046101) (abstract)
Orientation-dependent tribological behavior of the graphite-diamond composite, TY Jin and ZH Lin and JQ Huang and K Tong and AM Nie and JY Chen, TRIBOLOGY INTERNATIONAL, 199, 110013 (2024). (DOI: 10.1016/j.triboint.2024.110013) (abstract)
Enhanced mechanical and thermophysical properties of Mg2Ca, Al2Ca, and Al4Ca bulk metallic glasses in comparison to crystalline alloys for bone grafting applications: A molecular dynamics investigation, A Shankar and NK Bhatt, JOURNAL OF APPLIED PHYSICS, 136, 035107 (2024). (DOI: 10.1063/5.0213686) (abstract)
Role of dislocations on martensitic transformation temperatures and microstructure: A molecular dynamics study, D Farache and S Mishra and S Tripathi and A Strachan, JOURNAL OF APPLIED PHYSICS, 136, 035106 (2024). (DOI: 10.1063/5.0208406) (abstract)
Modeling temperature-dependent transport properties in dissipative particle dynamics: A top-down coarse-graining toward realistic dynamics at the mesoscale, N Lauriello and M Lísal and G Boccardo and D Marchisio and A Buffo, JOURNAL OF CHEMICAL PHYSICS, 161, 034112 (2024). (DOI: 10.1063/5.0207530) (abstract)
Study on the Microstructure and Mechanical Properties of Al-Cu-Mg Aluminum Alloy Based on Molecular Dynamics Simulation, J Huang and TF Cheng and WG Fang and XH Ren and XQ Duan and ZG Xu and SL Xiang, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 77, 3435-3443 (2024). (DOI: 10.1007/s12666-024-03410-z) (abstract)
Study of the microstructure, corrosion behavior, and mechanical properties of AZ91D composites containing various graphene-based nanomaterials, LM Li and DW Peng and PY Lei and LW Chen and H Hou and YH Zhao, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 912, 146939 (2024). (DOI: 10.1016/j.msea.2024.146939) (abstract)
Supramolecular organic frameworks (SOFs) membrane with ultra-high hydrogen permeability for hydrogen purification: Microstructural design of JLU-SOF2, HT Zhang and DF Yang and MJ Guan and JN Xu and MM Cai and Q Li and WH Tan and LB Xu and QZ Liu, JOURNAL OF MEMBRANE SCIENCE, 709, 123086 (2024). (DOI: 10.1016/j.memsci.2024.123086) (abstract)
Mechanistic investigation of nucleation kinetics in heterogeneous ice crystallization: the role of cooling rate, surface energy, surface nanostructure, and wetting state, P Li and CS Dong and LZ Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 232, 125939 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125939) (abstract)
Extremely large magnetoresistance in twisted intertwined graphene spirals, YW Zhang and B Xie and Y Yang and YS Wu and X Lu and YX Hu and YF Ding and JD He and P Dong and JH Wang and X Zhou and JP Liu and ZJ Wang and J Li, NATURE COMMUNICATIONS, 15, 6120 (2024). (DOI: 10.1038/s41467-024-50456-0) (abstract)
The Li2Ti6O13 and Li2Zr6O13 composite as a high-performance anode for alkali-ion batteries: a molecular dynamics study, YA Zulueta and MT Nguyen and MP Pham-Ho, RSC ADVANCES, 14, 22974-22980 (2024). (DOI: 10.1039/d4ra02998d) (abstract)
Amphipathicity mediated endocytosis of mesoporous silica nanoparticles with tunable frameworks, RF Lin and TC Zhao and L Chen and MC Liu and HY Yu and RC Wang and MJ Yuan and XM Li and DY Zhao, NANO RESEARCH, 17, 8350-8359 (2024). (DOI: 10.1007/s12274-024-6845-5) (abstract)
Structure and Dynamics of Ions in a Poly(ethylene oxide) Matrix Near a Graphite Surface, A Balogun and R Khare, MACROMOLECULAR THEORY AND SIMULATIONS, 33 (2024). (DOI: 10.1002/mats.202400029) (abstract)
Autohesion Mechanisms at Interfaces Between Random Copolymer Melts: Mesoscopic Simulations with Realistic Coarse-Grained Models, RLN Mbitou and F Goujon and A Dequidt and B Latour and J Devemy and N Martzel and P Hauret and P Malfreyt, CHEMPHYSCHEM, 25 (2024). (DOI: 10.1002/cphc.202400114) (abstract)
Tensile Behavior of Fullerene Nanosheets Utilizing Targeted Reactive Force Fields, GI Giannopoulos and SK Georgantzinos and E Ghavanloo, ADVANCED THEORY AND SIMULATIONS, 7 (2024). (DOI: 10.1002/adts.202400566) (abstract)
Uncovering the structural origin of shear banding in metallic glasses via tracing back to the critical glass transition process, YN Zhou and ZY Yang and LH Dai, PHYSICAL REVIEW MATERIALS, 8, 073603 (2024). (DOI: 10.1103/PhysRevMaterials.8.073603) (abstract)
Dynamical Facilitation Governs the Equilibration Dynamics of Glasses, RN Chacko and FP Landes and G Biroli and O Dauchot and AJ Liu and DR Reichman, PHYSICAL REVIEW X, 14, 031012 (2024). (DOI: 10.1103/PhysRevX.14.031012) (abstract)
Molecular dynamics simulations of head-on low-velocity collisions between particles, Y Yoshida and E Kokubo and H Tanaka, PHYSICAL REVIEW E, 110, 015001 (2024). (DOI: 10.1103/PhysRevE.110.015001) (abstract)
Local heat current flow in ballistic phonon transport of graphene nanoribbons, YJ Chen and JT Lü, PHYSICAL REVIEW B, 110, 035422 (2024). (DOI: 10.1103/PhysRevB.110.035422) (abstract)
Multidomain simulations of aluminum nitride with machine-learned force fields, D Behrendt and V Nascimento and AM Rappe, PHYSICAL REVIEW B, 110, 035204 (2024). (DOI: 10.1103/PhysRevB.110.035204) (abstract)
Research on the formation and evolution mechanism of cracks in laser stealth dicing of silicon carbide crystals, L Han and QL Wang and CL Ma and BJ Gu and X Li and WT Wei, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 132, 108830 (2024). (DOI: 10.1016/j.jmgm.2024.108830) (abstract)
New insights in the adsorption behavior of triethanolamine on OPC by experimental and theoretical study, Q Zhai and K Kurumisawa and H Manzano and J Moon and IH Hwang, CEMENT AND CONCRETE RESEARCH, 184, 107610 (2024). (DOI: 10.1016/j.cemconres.2024.107610) (abstract)
Density functional theory and molecular dynamics simulations for resistive switching research, MA Villena and O Kaya and U Schwingenschlögl and S Roche and MR Lanza, MATERIALS SCIENCE & ENGINEERING R-REPORTS, 160, 100825 (2024). (DOI: 10.1016/j.mser.2024.100825) (abstract)
Investigating the advanced thermomechanical properties of coiled carbon nanotube modified asphalt, FH Nie and ZW Bie and H Lin, CONSTRUCTION AND BUILDING MATERIALS, 441, 137512 (2024). (DOI: 10.1016/j.conbuildmat.2024.137512) (abstract)
Molecular dynamics simulation on external wetted ionic liquid electrospray considering the asymmetric wetting behavior of cations and anions, YF Cheng and WZ Wang and JR Zhang and GC Zhang and HB Tang, JOURNAL OF MOLECULAR LIQUIDS, 409, 125554 (2024). (DOI: 10.1016/j.molliq.2024.125554) (abstract)
Investigation of the effects of graphene on Al0.3CoCrFeNi 0.3 CoCrFeNi high entropy alloy/3graphene composite materials based on different crystal structures, GH Zhao and ZM Liu and XR Hu and J Li and HY Li and LF Ma, JOURNAL OF ALLOYS AND COMPOUNDS, 1003, 175555 (2024). (DOI: 10.1016/j.jallcom.2024.175555) (abstract)
A dual-phase Fe-Co-Ni-Cr-Mn high entropy alloy thin film with superior strength and corrosion-resistance, QP Cao and N Wang and JM Kim and A Caron and ZP Zhang and HF Zhou and XD Wang and SQ Ding and DX Zhang and JZ Jiang, JOURNAL OF ALLOYS AND COMPOUNDS, 1003, 175551 (2024). (DOI: 10.1016/j.jallcom.2024.175551) (abstract)
Nanobubbles in graphene-based nanofluids: Unraveling the mechanisms behind nucleation, behaviour and thermophysical properties using a molecular approach, H Hassanloo and XY Wang, FUEL, 375, 132517 (2024). (DOI: 10.1016/j.fuel.2024.132517) (abstract)
Weak shock compaction on granular salt, D Seo and EM Heatwole and TA Feagin and ID Lopez-Pulliam and DJ Luscher and A Koskelo and M Kenamond and C Rousculp and C Ticknor and C Scovel and NP Daphalapurkar, SCIENTIFIC REPORTS, 14, 16695 (2024). (DOI: 10.1038/s41598-024-67652-z) (abstract)
Weighted ensemble approach for smoke-like scene classification in remote sensing images, P Verma and B Rajitha, SIGNAL IMAGE AND VIDEO PROCESSING, 18, 7359-7367 (2024). (DOI: 10.1007/s11760-024-03399-4) (abstract)
Score-based denoising for atomic structure identification, TM Hsu and B Sadigh and N Bertin and CW Park and J Chapman and V Bulatov and F Zhou, NPJ COMPUTATIONAL MATERIALS, 10, 155 (2024). (DOI: 10.1038/s41524-024-01337-z) (abstract)
Microscopic Structure and Dynamic Study in Amorphous InGaZnO Focusing on Oxygen-Centered Complex, M Lee and J Lee and S Hong and SJ Kim and DS Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 12642-12648 (2024). (DOI: 10.1021/acs.jpcc.4c02162) (abstract)
Effect of molecular structure on the dynamics and viscoelasticity of vitrimers, JS Xia and MO de la Cruz, POLYMER, 308, 127371 (2024). (DOI: 10.1016/j.polymer.2024.127371) (abstract)
Structure and thermodynamics of defects in Na-feldspar from a neural network potential, A Gorfer and R Abart and C Dellago, PHYSICAL REVIEW MATERIALS, 8, 073602 (2024). (DOI: 10.1103/PhysRevMaterials.8.073602) (abstract)
Nano-architected GaN metamaterials with notable topology-dependent enhancement of piezoelectric energy harvesting, J Cai and LF Yan and A Seyedkanani and V Orsat and A Akbarzadeh, NANO ENERGY, 129, 109990 (2024). (DOI: 10.1016/j.nanoen.2024.109990) (abstract)
Tungsten wall cratering under high-velocity dust impacts: Influence of impact angle and temperature, P Dwivedi and A Fraile and T Polcar, JOURNAL OF NUCLEAR MATERIALS, 600, 155289 (2024). (DOI: 10.1016/j.jnucmat.2024.155289) (abstract)
Novel insight into the composition design and microstructure evolution of immiscible alloys: Establishing a thermodynamics/dynamics coupling analysis method, BW Dong and ZP Wu and ZD Hang and HK Wang and NX Li and JC Jie and TJ Li, JOURNAL OF MOLECULAR LIQUIDS, 409, 125469 (2024). (DOI: 10.1016/j.molliq.2024.125469) (abstract)
Exploring gallium nitride nanosheets capability as a high-salt rejection membrane material: A molecular dynamics study, MR Madhoush and MH Sarrafzadeh, CHEMICAL ENGINEERING SCIENCE, 299, 120519 (2024). (DOI: 10.1016/j.ces.2024.120519) (abstract)
A molecular dynamics study on pore structure: Performance comparison between metal foam and artificial mesh porous surface, W Deng and SH He and SX Deng and S Ni and JT Chen and JY Zhao, CASE STUDIES IN THERMAL ENGINEERING, 60, 104852 (2024). (DOI: 10.1016/j.csite.2024.104852) (abstract)
Revealing the initial pyrolysis behavior of decalin in an experimental study coupled with neural network-assisted molecular dynamics, H Xiao and ZH Chu and CY Wang and JH Lu and L Zhao and B Yang, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 40, 105525 (2024). (DOI: 10.1016/j.proci.2024.105525) (abstract)
Self-diffusion coefficient as a function of the thermodynamic factor, MS Puelles and M Hoyuelos, PHYSICAL REVIEW E, 110, 014126 (2024). (DOI: 10.1103/PhysRevE.110.014126) (abstract)
Experimental determination of the temperature- and phase-dependent elastic constants of FeRh, D Ourdani and A Castellano and AK Vythelingum and JA Arregi and V Uhlir and B Perrin and M Belmeguenai and Y Roussigné and C Gourdon and MJ Verstraete and L Thevenard, PHYSICAL REVIEW B, 110, 014427 (2024). (DOI: 10.1103/PhysRevB.110.014427) (abstract)
Thermophysical properties of Molten FLiNaK: A moment tensor potential approach, N Rybin and D Maksimov and Y Zaikov and A Shapeev, JOURNAL OF MOLECULAR LIQUIDS, 410, 125402 (2024). (DOI: 10.1016/j.molliq.2024.125402) (abstract)
Near-interface effects on interfacial phonon transport: Competition between phonon-phonon interference and phonon-phonon scattering, YX Xu and BY Cao and YG Zhou, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 232, 125943 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125943) (abstract)
Transferability and Accuracy of Ionic Liquid Simulations with Equivariant Machine Learning Interatomic Potentials, ZAH Goodwin and MB Wenny and JH Yang and A Cepellotti and JX Ding and K Bystrom and BR Duschatko and A Johansson and LX Sun and S Batzner and A Musaelian and JA Mason and B Kozinsky and N Molinari, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 7539-7547 (2024). (DOI: 10.1021/acs.jpclett.4c01942) (abstract)
Threshold displacement in the tungsten-carbon system, M Jackson and PCM Fossati and YR Than and RW Grimes, PHILOSOPHICAL MAGAZINE, 104, 959-976 (2024). (DOI: 10.1080/14786435.2024.2372826) (abstract)
Study on the Oxygen Diffusion Capacity of Black Zirconia by Molecular Dynamic Method, FG Qi and Q Liu and JY Zhou and XG Kong and PJ Wang and HM Ding, JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 45, 779-789 (2024). (DOI: 10.1007/s11669-024-01134-7) (abstract)
Prediction of a Novel Electromechanical Response in Polar Polymers with Rigid Backbones: Contrasting Furan-Derived Nanothreads to Poly(Vinylidene Fluoride), T Wang and YW Gao and B Chen and VH Crespi and ACT van Duin, NANO LETTERS, 24, 9195-9201 (2024). (DOI: 10.1021/acs.nanolett.4c01431) (abstract)
Unraveling the Influence of Nafion Content on the Performance of Proton-Exchange Membrane Fuel Cells from the Perspective of Triple-Phase Boundary, CY Zhang and KD Hu and XR Liu and YX Qu and L Luo and XM Sun and ZB Zhuang and H Li, LANGMUIR, 40, 15520-15529 (2024). (DOI: 10.1021/acs.langmuir.4c01097) (abstract)
QM/CG-MM: Systematic Embedding of Quantum Mechanical Systems in a Coarse-Grained Environment with Accurate Electrostatics, D Teng and AV Mironenko and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY A, 128, 6061-6071 (2024). (DOI: 10.1021/acs.jpca.4c02906) (abstract)
Exploring the Coexistence Conditions and Intrinsic Relationships between Electrides, Superconductivity, Kagome Lattice, and Superionic Behaviors in Li-Ge Compounds, XW Wang and WT Tang and XW Sun and ZJ Liu and BH Cao and MX Yang and YB Sun and T Cui and L Li and FB Tian, ACS MATERIALS LETTERS, 6, 3697-3704 (2024). (DOI: 10.1021/acsmaterialslett.4c01047) (abstract)
How Cation-Silica Surface Interactions Affect Water Dynamics in Nanoconfined Electrolyte Solutions, H Khoder and B Siboulet and J Ollivier and B Baus-Lagarde and D Rébiscoul, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 12558-12565 (2024). (DOI: 10.1021/acs.jpcc.4c02752) (abstract)
Short and medium range structures of binary GeO2-SiO2 glasses from molecular dynamic simulations, N Marchin and JC Du, JOURNAL OF NON- CRYSTALLINE SOLIDS, 640, 123110 (2024). (DOI: 10.1016/j.jnoncrysol.2024.123110) (abstract)
Effects of π- π interactions on the rheological and heat-resistant behaviors of silicon-containing arylacetylene resins: A molecular dynamics simulation, H Li and WH Zhu, JOURNAL OF MOLECULAR LIQUIDS, 409, 125499 (2024). (DOI: 10.1016/j.molliq.2024.125499) (abstract)
Thermomechanical fracture of fullerene nanosheets based on reactive molecular dynamics simulations, GI Giannopoulos, COMPUTATIONAL MATERIALS SCIENCE, 244, 113242 (2024). (DOI: 10.1016/j.commatsci.2024.113242) (abstract)
Superior polymeric gas separation membrane designed by explainable graph machine learning, JX Xu and A Suleiman and G Liu and M Perez and RZ Zhang and M Jiang and RL Guo and TF Luo, CELL REPORTS PHYSICAL SCIENCE, 5, 102067 (2024). (DOI: 10.1016/j.xcrp.2024.102067) (abstract)
Machine learning techniques to probe the properties of molten salt phase change materials for thermal energy storage, HQ Tian and WH Dong and WG Zhang and CX Guo, CELL REPORTS PHYSICAL SCIENCE, 5, 102042 (2024). (DOI: 10.1016/j.xcrp.2024.102042) (abstract)
A novel structure of graphene deposited Ni (111) substrate to enhance the hydrogen adsorption and dissociation: Atomic insights from ReaxFF molecular dynamics simulations and DFT calculations, Q Cheng and D Sopu and JL Zhang and AN Conejo and YZ Wang and J Eckert and ZJ Liu, APPLIED SURFACE SCIENCE, 671, 160739 (2024). (DOI: 10.1016/j.apsusc.2024.160739) (abstract)
Macroscale and durable near-zero wear performance on steel surfaces achieved by natural ternary deep eutectic solvents, QL Gao and SW Liu and Y Huang and KM Hou and ZP Li and JQ Wang and SR Yang, JOURNAL OF MATERIALS CHEMISTRY A, 12, 21799-21812 (2024). (DOI: 10.1039/d4ta03216k) (abstract)
Reaction Dynamics of CO2 Hydrogenation on Iron Catalysts Using ReaxFF Molecular Dynamics Simulation, QK Loi and DJ Searles, LANGMUIR, 40, 18430-18438 (2024). (DOI: 10.1021/acs.langmuir.4c01212) (abstract)
Role of Charge Sequence in Polyampholyte Aggregation, NK Lee and S Kim and Y Jung and A Johner, MACROMOLECULES, 57, 7474-7488 (2024). (DOI: 10.1021/acs.macromol.4c00595) (abstract)
Influence essential of current on electrochemical plasticization of single-crystal copper, JY Yan and TJ Chen and ZH Cui, SURFACES AND INTERFACES, 51, 104781 (2024). (DOI: 10.1016/j.surfin.2024.104781) (abstract)
Layer thickness dependent deformation mechanisms of graphene/high entropy alloy laminates upon nano-mechanical contact, WT Ye and YR Shi and Q Zhou and MQ Zhang and HF Wang and WM Liu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 911, 146951 (2024). (DOI: 10.1016/j.msea.2024.146951) (abstract)
Atomistic simulations on liquid Mg-Sr alloys assisted with deep learning potential, J Zhao and TX Feng and GM Lu, JOURNAL OF MATERIALS SCIENCE, 59, 13575-13590 (2024). (DOI: 10.1007/s10853-024-09937-2) (abstract)
Molecular dynamics simulations informed hyperelastic constitutive model with insights into entangled free chains, J Liu and S Liang and YX Zhu and L Zhao and MS Huang and ZH Li, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 280, 109542 (2024). (DOI: 10.1016/j.ijmecsci.2024.109542) (abstract)
Combustion mechanism of nanobubbled dodecane: A reactive molecular study, H Hassanloo and XY Wang, FUEL, 374, 132486 (2024). (DOI: 10.1016/j.fuel.2024.132486) (abstract)
An insight into the creep failure mechanism of sliver defect in the second-generation nickel-based single crystal superalloy CMSX-4, X Yu and WD Xuan and CJ Zhang and XY Zhang and XY Wang and YS Zhao and BJ Wang and HS Li and J Bao and ZM Ren, ENGINEERING FRACTURE MECHANICS, 307, 110307 (2024). (DOI: 10.1016/j.engfracmech.2024.110307) (abstract)
Ultra-thin amphiphilic hydrogel electrolyte for flexible zinc-ion paper batteries, H Xia and W Zhang and CY Miao and H Chen and CJ Yi and YH Shang and T Shui and X Cao and JC Liu and SZ Kure-Chu and FF Liang and N Moloto and YP Xiong and T Hihara and WB Lu and ZM Sun, ENERGY & ENVIRONMENTAL SCIENCE, 17 (2024). (DOI: 10.1039/d4ee01993h) (abstract)
Thermal stability and pyrolysis mechanism of decamethyltetrasiloxane (MD2M) as a working fluid for organic Rankine cycle, XJ Ban and W Yu and C Liu, ENERGY, 306, 132446 (2024). (DOI: 10.1016/j.energy.2024.132446) (abstract)
Mechanisms and kinetics of prismatic dislocation loop removal during graphitization, GR Francas and JW Martin and KJ Putman and I Suarez- Martinez and NA Marks, CARBON, 229, 119400 (2024). (DOI: 10.1016/j.carbon.2024.119400) (abstract)
Simulated TEM imaging of a heavily irradiated metal, DR Mason and M Boleininger and J Haley and E Prestat and GZ He and F Hofmann and SL Dudarev, ACTA MATERIALIA, 277, 120162 (2024). (DOI: 10.1016/j.actamat.2024.120162) (abstract)
Molecular dynamics study on tribological properties of AlCrFeCoNi HEA at different temperatures, RY Gou and JW Zhao and X Luo and JJ Chen and T Liang and J Gong, MATERIALS CHEMISTRY AND PHYSICS, 324, 129723 (2024). (DOI: 10.1016/j.matchemphys.2024.129723) (abstract)
GCMe: Efficient Implementation of the Gaussian Core Model with Smeared Electrostatic Interactions for Molecular Dynamics Simulations of Soft Matter Systems, BB Ye and SS Chen and ZG Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 6870-6880 (2024). (DOI: 10.1021/acs.jctc.4c00603) (abstract)
Impact of adsorption on thermal conductivity dynamics of adsorbate and adsorbent: Molecular dynamics study of methane and Cu-BTC, HN Chen and S Saren and XT Liu and JH Jeong and T Miyazaki and YD Kim and K Thu, ISCIENCE, 27, 110449 (2024). (DOI: 10.1016/j.isci.2024.110449) (abstract)
Efficient determination of free energies of non-ideal solid solutions via Monte Carlo simulations, Z Li and S Scandolo, COMPUTER PHYSICS COMMUNICATIONS, 304, 109307 (2024). (DOI: 10.1016/j.cpc.2024.109307) (abstract)
Void nucleation at tilt grain boundaries: Atomic-scale insights, A Shashaani and P Sepehrband, COMPUTATIONAL MATERIALS SCIENCE, 244, 113244 (2024). (DOI: 10.1016/j.commatsci.2024.113244) (abstract)
Tailoring the thermal transport properties of cellulose and lignin laser-induced graphene, A Ghavipanjeh and S Sadeghzadeh, COMPUTATIONAL MATERIALS SCIENCE, 244, 113240 (2024). (DOI: 10.1016/j.commatsci.2024.113240) (abstract)
Revisiting greenhouse gases adsorption in carbon nanostructures: Advances through a combined first-principles and molecular simulation approach, HM Cezar and TD Lanna and DA Damasceno and A Kirch and CR Miranda, APPLIED SURFACE SCIENCE, 671, 160659 (2024). (DOI: 10.1016/j.apsusc.2024.160659) (abstract)
High-pressure phase transition in 3-D printed nanolamellar high-entropy alloy by imaging and simulation insights, AD Pope and W Chen and HM Chen and PH Cao and A Yeghishyan and M Zhukovskyi and K Manukyan and YK Vohra, SCIENTIFIC REPORTS, 14, 16472 (2024). (DOI: 10.1038/s41598-024-67422-x) (abstract)
Fast, approximation-free molecular simulation of the SPC/Fw water model using non-reversible Markov chains, P Höllmer and AC Maggs and W Krauth, SCIENTIFIC REPORTS, 14, 16449 (2024). (DOI: 10.1038/s41598-024-66172-0) (abstract)
Microscopic thickening mechanisms of hydroxypropyl methyl cellulose ether anti-washout admixture and its impact on cementitious material rheology and anti-dispersal performance, WT Chen and Y Zhou and QJ Yu and BG Zhan and WH Li and CC Xiong and SJ Chen and LQ Cheng and YZZ Zheng, JOURNAL OF BUILDING ENGINEERING, 89, 109346 (2024). (DOI: 10.1016/j.jobe.2024.109346) (abstract)
Phonon energy dissipation in friction between black phosphorus layers, Y Dong and JG Wang and ZY Rui and FT Yang and XY Tang and Y Tao and YF Liu and B Shi, NANOTECHNOLOGY, 35, 295402 (2024). (DOI: 10.1088/1361-6528/ad3c47) (abstract)
Model for bubble nucleation efficiency of low-energy nuclear recoils in bubble chambers for dark matter detection, X Li and MC Piro, PHYSICAL REVIEW D, 110, 022005 (2024). (DOI: 10.1103/PhysRevD.110.022005) (abstract)
Physics-based discrete models for magneto-mechanical metamaterials, G Alkuino and T Zhang, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 191, 105759 (2024). (DOI: 10.1016/j.jmps.2024.105759) (abstract)
Determining interfacial tension and critical micelle concentrations of surfactants from atomistic molecular simulations, H Cárdenas and MAH Kamrul-Bahrin and D Seddon and J Othman and JT Cabral and A Mejía and S Shahruddin and OK Matar and EA Müller, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 674, 1071-1082 (2024). (DOI: 10.1016/j.jcis.2024.07.002) (abstract)
Atomic-level insights into ice melting induced by femtosecond laser energy deposition, JR Song and Y Lu, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 157, 107802 (2024). (DOI: 10.1016/j.icheatmasstransfer.2024.107802) (abstract)
Collective dynamics and pair-distribution function of active Brownian ellipsoids in two spatial dimensions, S Bröker and M te Vrugt and R Wittkowski, COMMUNICATIONS PHYSICS, 7, 238 (2024). (DOI: 10.1038/s42005-024-01674-x) (abstract)
General approach for efficient prediction of refrigeration performance in caloric materials, X Xu and WF Xie and FB Li and C Niu and M Li and H Wang, PHYSICAL REVIEW APPLIED, 22, 014036 (2024). (DOI: 10.1103/PhysRevApplied.22.014036) (abstract)
Electricity generated by upstream proton diffusion in two-dimensional nanochannels, HY Xia and WQ Zhou and XY Qu and WB Wang and X Wang and RX Qiao and YK Zhang and X Wu and C Yang and BF Ding and LY Hu and Y Ran and K Yu and S Hu and JF Li and HM Cheng and H Qiu and J Yin and WL Guo and L Qiu, NATURE NANOTECHNOLOGY, 19, 1316-1322 (2024). (DOI: 10.1038/s41565-024-01691-5) (abstract)
The effect of Al in Al0.3 CoCrFeNi alloy on the damage accumulation at different temperatures, XF Ma and WQ Zhang and F Zhu and LG Song and Q Zhang, JOURNAL OF NUCLEAR MATERIALS, 600, 155283 (2024). (DOI: 10.1016/j.jnucmat.2024.155283) (abstract)
Robust structural superlubricity under gigapascal pressures, TT Sun and EL Gao and XZ Jia and JB Bian and Z Wang and M Ma and QS Zheng and ZP Xu, NATURE COMMUNICATIONS, 15, 5952 (2024). (DOI: 10.1038/s41467-024-49914-6) (abstract)
Anisotropic Effects in Local Anodic Oxidation Nanolithography on Silicon Surfaces: Insights from ReaxFF Molecular Dynamics, J Gao and WK Xie and XC Luo and Y Qin and ZY Zhao, LANGMUIR, 40, 15530-15540 (2024). (DOI: 10.1021/acs.langmuir.4c01129) (abstract)
Tribo-Chemical Reactions in DLC-Zirconia Sliding under Ethanol Gas Environment, R Okamoto and H Akiyama and R Nakae and Y Tanaka and H Washizu, LANGMUIR, 40, 14953-14963 (2024). (DOI: 10.1021/acs.langmuir.4c01114) (abstract)
Curing and Cross-Linking Processes in the Poly(3,3-bis-azidomethyl oxetane)-tetrahydrofuran/Toluene Diisocyanate/Trimethylolpropane System: A Density Functional Theory and Accelerated ReaxFF Molecular Dynamics Investigation, CL Qiu and JF Chen and FC Huan and SW Deng and ZH Yao and SB Wang and JG Wang, ACS OMEGA, 9, 33153-33161 (2024). (DOI: 10.1021/acsomega.4c04558) (abstract)
Prohibiting pure and saline water infiltration into organic-nano-coated calcium silicate hydrates surface: A nanoscale mechanisms analysis, XD Zhu and A Zaoui and W Sekkal, JOURNAL OF BUILDING ENGINEERING, 89, 109302 (2024). (DOI: 10.1016/j.jobe.2024.109302) (abstract)
Intermediate scattering function for polymer molecules: An approach based on relaxation mode analysis, N Karasawa and A Mitsutake and H Takano, JOURNAL OF CHEMICAL PHYSICS, 161, 024902 (2024). (DOI: 10.1063/5.0211504) (abstract)
Mechanistic study on the modification of Al NPs by PVDF with different interfacial binding methods to suppress agglomeration and promote combustion, FQ Xiong and YL Sun and Q Yang and C Jiang and J Liu and JY Chen and MG Xu and BZ Zhu, JOURNAL OF ALLOYS AND COMPOUNDS, 1002, 175531 (2024). (DOI: 10.1016/j.jallcom.2024.175531) (abstract)
Microscopic insights into the ammonia-methanol blended combustion at high temperatures, KQ Zhang and X Ma and ZT Yu and YF Li and SJ Shuai, FUEL, 374, 132483 (2024). (DOI: 10.1016/j.fuel.2024.132483) (abstract)
Predicting mechanical heterogeneity in glassy polymer nanocomposites via an inverse computational approach based on atomistic molecular simulations and homogenization methods, M Barakat and H Reda and P Katsamba and H Shraim and V Harmandaris, MECHANICS OF MATERIALS, 197, 105082 (2024). (DOI: 10.1016/j.mechmat.2024.105082) (abstract)
Sampling rare events using nanostructures for universal Pt neural network potential, J Kang and BH Kim and MH Seo and J Lee, CURRENT APPLIED PHYSICS, 66, 110-114 (2024). (DOI: 10.1016/j.cap.2024.07.005) (abstract)
Effect of water on formic acid and formaldehyde decomposition on the TiO 2 (110) surface, H Zhou and SS Liu and SL Yuan, CHEMICAL PHYSICS, 586, 112378 (2024). (DOI: 10.1016/j.chemphys.2024.112378) (abstract)
Relaxation effects in transition metal dichalcogenide bilayer heterostructures, W Li and T Brumme and T Heine, NPJ 2D MATERIALS AND APPLICATIONS, 8, 43 (2024). (DOI: 10.1038/s41699-024-00477-6) (abstract)
Evaluating the impact of filler size and filler content on the stiffness, strength, and toughness of polymer nanocomposites using coarse-grained molecular dynamics, F Weber and V Dötschel and P Steinmann and S Pfaller and M Ries, ENGINEERING FRACTURE MECHANICS, 307, 110270 (2024). (DOI: 10.1016/j.engfracmech.2024.110270) (abstract)
Fast event-driven simulations for soft spheres: from dynamics to Laves phase nucleation, A Castagnède and L Filion and F Smallenburg, JOURNAL OF CHEMICAL PHYSICS, 161, 024116 (2024). (DOI: 10.1063/5.0209178) (abstract)
pyMBE: The Python-based molecule builder for ESPResSo, D Beyer and PB Torres and SP Pineda and CF Narambuena and JN Grad and P Kosovan and PM Blanco, JOURNAL OF CHEMICAL PHYSICS, 161, 022502 (2024). (DOI: 10.1063/5.0216389) (abstract)
Stochastic computer experiments of the thermodynamic irreversibility of bulk nanobubbles in supersaturated and weak gas-liquid solutions, AS Al-Awad and L Batet and R Rives and L Sedano, JOURNAL OF CHEMICAL PHYSICS, 161, 024503 (2024). (DOI: 10.1063/5.0204665) (abstract)
High pressure suppression of plasticity due to an overabundance of shear embryo formation, BW Hamilton and TC Germann, NPJ COMPUTATIONAL MATERIALS, 10, 147 (2024). (DOI: 10.1038/s41524-024-01348-w) (abstract)
The impact of nanoparticle surface topography on the interfacial mechanical behavior and microstructure of polyvinyl alcohol composites, DL Liu and JJ Liu and GZ Li and D Qin and P Yan and PH Zhao, MATERIALS TODAY COMMUNICATIONS, 40, 109771 (2024). (DOI: 10.1016/j.mtcomm.2024.109771) (abstract)
Influence of water on the machinability of calcium fluoride crystal, JM Zhan and YJ Lee and SR Yang and H Wang, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 44, 116738 (2024). (DOI: 10.1016/j.jeurceramsoc.2024.116738) (abstract)
Elastic response of trabecular bone under compression calculated using the firm and floppy boundary lattice element method, M Zojaji and K Ferasat and M Van Klei and H Sun and K Beloglowka and B Kunath and R Rainbow and HL Ploeg and LK Béland, JOURNAL OF BIOMECHANICS, 172, 112209 (2024). (DOI: 10.1016/j.jbiomech.2024.112209) (abstract)
Thermal effects of organic porous media on absorption and desorption behaviors of carbon dioxide, J Liu and T Zhang and S Pang and SY Sun, APPLIED THERMAL ENGINEERING, 254, 123920 (2024). (DOI: 10.1016/j.applthermaleng.2024.123920) (abstract)
How crack twisting in bouligand structures lead to damage delocalization and toughening, A Garnica and E Aparicio and M Shishehbor and D Kisailus and EM Bringa and PD Zavattieri, EXTREME MECHANICS LETTERS, 71, 102190 (2024). (DOI: 10.1016/j.eml.2024.102190) (abstract)
Rotation dynamics of double-walled carbon nanotube bundles during in- plane compressive deformation, B Goh and J Choi, NONLINEAR DYNAMICS, 112, 16837-16846 (2024). (DOI: 10.1007/s11071-024-09938-5) (abstract)
Harnessing virus flexibility to selectively capture and profile rare circulating target cells for precise cancer subtyping, HD Li and YQ Chen and Y Li and X Wei and SY Wang and Y Cao and R Wang and C Wang and JY Li and JY Li and HM Ding and T Yang and JH Wang and CB Mao, NATURE COMMUNICATIONS, 15, 5849 (2024). (DOI: 10.1038/s41467-024-50064-y) (abstract)
Unveiling field-coupled nanocomputing: Leaning molecules to shape readable bits, Y Ardesi and G Beretta and F Mo and CE Spano and G Piccinini and M Graziano, NANO RESEARCH, 17, 8447-8454 (2024). (DOI: 10.1007/s12274-024-6811-2) (abstract)
Investigation of the Bending Behavior in Silicon Nanowires: A Nanomechanical Modeling Perspective, SZ Pakzad and MN Esfahani and BE Alaca, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 16 (2024). (DOI: 10.1142/S175882512450073X) (abstract)
Molecular dynamics simulation of wax micro-structure characteristics in the oil-water emulsion, YM Zhu and BH Shi and QY Liao and SF Song and YC Li and JH Sui and LH Liu and NJ Liao and HY Yao and J Gong, FUEL, 374, 132456 (2024). (DOI: 10.1016/j.fuel.2024.132456) (abstract)
Molecular modeling applied to corrosion inhibition: a critical review, JM Castillo-Robles and ED Martins and P Ordejón and I Cole, NPJ MATERIALS DEGRADATION, 8, 72 (2024). (DOI: 10.1038/s41529-024-00478-2) (abstract)
An Artificial Intelligence Constitutive Model for Amorphous Solids Utilizing Graph Neural Networks, JL Tao and YJ Wang, JOM, 76, 5777-5784 (2024). (DOI: 10.1007/s11837-024-06742-9) (abstract)
Redox-active conductive metal-organic framework with high lithium capacities at low temperatures, Y Kumar and TH Kim and I Subiyanto and W Devina and S Byun and S Nandy and KH Chae and S Lim and B Kim and SH Kang and SO Han and K Yim and J Yoo and H Kim, JOURNAL OF MATERIALS CHEMISTRY A, 12 (2024). (DOI: 10.1039/d4ta01779j) (abstract)
Exploring Impurity Effects and Catalyst Surface Features in Furfural Electroreduction for Jet Fuel Precursor Production: Experimental and Molecular Dynamics Insights, S Rabet and W Tobaschus and GS Chung and T Gimpel and G Raabe and D Schröder and B Munirathinam, CHEMELECTROCHEM, 11 (2024). (DOI: 10.1002/celc.202400336) (abstract)
Effects of charge asymmetry on the liquid-liquid phase separation of polyampholytes and their condensate properties, YX An and T Gao and TY Wang and DH Zhang and B Bharti, SOFT MATTER, 20, 6150-6159 (2024). (DOI: 10.1039/d4sm00532e) (abstract)
Lattice Distortion Promotes Incipient Plasticity in Multiprincipal Element Alloys, LL Wang and Y Cao and YH Zhao, NANO LETTERS, 24, 9004-9010 (2024). (DOI: 10.1021/acs.nanolett.4c02086) (abstract)
Local Structure and Entropic Stabilization of Ca-Based Molten Salt Electrolytes, J Timhagen and C Cruz and J Weidow and P Johansson, BATTERIES & SUPERCAPS, 7 (2024). (DOI: 10.1002/batt.202400297) (abstract)
Molecular Insights into Soaking in Hybrid N2-CO2 Huff-n-Puff: A Case Study of a Single Quartz Nanopore-Hydrocarbon System, W Jiang and WF Lv and NH Jia and K Cheng and YD Wan and K Wang, LANGMUIR, 40, 14922-14940 (2024). (DOI: 10.1021/acs.langmuir.4c00989) (abstract)
Single-Atom Catalysts through Pressure-Controlled Metal Diffusion, SH Al-Hilfi and XK Jiang and J Heuer and S Akula and K Tammeveski and GQ Hu and J Yang and HI Wang and M Bonn and K Landfester and K Müllen and YZ Zhou, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 19886-19895 (2024). (DOI: 10.1021/jacs.4c03066) (abstract)
NRIMD, a Web Server for Analyzing Protein Allosteric Interactions Based on Molecular Dynamics Simulation, Y He and S Wang and S Zeng and JX Zhu and D Xu and WW Han and JX Wang, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64, 7176-7183 (2024). (DOI: 10.1021/acs.jcim.4c00783) (abstract)
Atomic sawtooth-like metal films for vdW-layered single-crystal growth, HY Ko and SH Choi and Y Park and SJ Lee and CS Oh and SY Kim and YH Lee and SM Kim and F Ding and KK Kim, NATURE COMMUNICATIONS, 15, 5848 (2024). (DOI: 10.1038/s41467-024-50184-5) (abstract)
Molecular simulation on inhomogeneous microaggregation and pyrolysis mechanics of supercritical methylcyclohexane, YT Wang and JH Guo and GZ Liu, FUEL, 374, 132418 (2024). (DOI: 10.1016/j.fuel.2024.132418) (abstract)
Molecular dynamics simulation and experimental study of the material machinability characteristics and crack propagation mechanisms for fused silica double nanoscratches, J Zhao and SW Chen and WQ Li and YS Lan and A Khudoley and QC Zhang and C Yao and ZX Wang, TRIBOLOGY INTERNATIONAL, 199, 109982 (2024). (DOI: 10.1016/j.triboint.2024.109982) (abstract)
Molecular dynamics simulation of polymer wrapping for interfacial characteristics of aligned carbon nanotube/polyimide nanocomposites, JC Zhang and A Liu and FJ Xu and L Chen and LW Wu and Q Jiang, POLYMER COMPOSITES, 45, 14658-14671 (2024). (DOI: 10.1002/pc.28790) (abstract)
Local probing of the nanoscale hydration landscape of kaolinite basal facets in the presence of ions, C Cafolla and T Bui and TTB Le and AD Zen and WJ Tay and A Striolo and A Michaelides and HC Greenwell and K Voïtchovsky, MATERIALS TODAY PHYSICS, 46, 101504 (2024). (DOI: 10.1016/j.mtphys.2024.101504) (abstract)
The effect of gamma-ray irradiation on polymer-graphene nanocomposite interfaces, SU Patil and J Kemppainen and T Wavrunek and GM Odegard, COMPOSITES PART B-ENGINEERING, 284, 111715 (2024). (DOI: 10.1016/j.compositesb.2024.111715) (abstract)
Refined Approaches for Open Stope Stability Analysis in Mining Environments: Hybrid SVM Model with Multi-optimization Strategies and GP Technique, S Huang and J Zhou, ROCK MECHANICS AND ROCK ENGINEERING, 57, 9781-9804 (2024). (DOI: 10.1007/s00603-024-04055-6) (abstract)
Deformation behavior and microstructure evolution of graphene/copper laminated composites, XH Zhang and YZ Liu and Y Zhang and M Zhou and YF Geng and XG Song and DB Xiong, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 911, 146936 (2024). (DOI: 10.1016/j.msea.2024.146936) (abstract)
Data-Driven Insights into the Structural Essence of Plasticity in High- Entropy Alloys, CH Tung and SY Chang and ZT Bai and Y Fan and S Yip and C Do and WR Chen, JOM, 76, 5755-5767 (2024). (DOI: 10.1007/s11837-024-06753-6) (abstract)
Structural superlubricity at homogenous interface of penta-graphene, XQ Zhang and JY Fan and ZC Cui and TF Cao and JQ Shi and F Zhou and WM Liu and XL Fan, FRICTION (2024). (DOI: 10.1007/s40544-023-0852-5) (abstract)
Virus-Shaped Mesoporous Silica Nanostars to Improve the Transport of Drugs across the Blood-Brain Barrier, A Pinna and I Ragaisyte and W Morton and S Angioletti-Uberti and A Proust and R D'Antuono and CH Luk and MG Gutierrez and M Cerrone and KA Wilkinson and AA Mohammed and CM McGilvery and A Suárez-Bonnet and M Zimmerman and M Gengenbacher and RJ Wilkinson and AE Porter, ACS APPLIED MATERIALS & INTERFACES, 16, 37623-37640 (2024). (DOI: 10.1021/acsami.4c06726) (abstract)
Fracture of Epoxy Networks Using Atomistic Simulations, I Delasoudas and SV Kallivokas and V Kostopoulos, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 7271-7279 (2024). (DOI: 10.1021/acs.jpcb.4c02350) (abstract)
Effect of the Support's Chemical Nature of Amine-Functionalized Nanoparticles on the Protection of Hydrolyzed Polyacrylamide for Enhanced Oil Recovery: Static Experiments, Displacement Tests, and Molecular Dynamics Evaluation, K Zapata and I Moncayo-Riascos and LM Corredor and H Quintero and E Manrique and S Lopera and R Ribadeneira and FB Cortés and CA Franco, ENERGY & FUELS, 38, 13988-14000 (2024). (DOI: 10.1021/acs.energyfuels.4c01619) (abstract)
Exploring the impact of pre-existing helium bubbles on nanoindentation in tungsten through molecular dynamics simulation, PD Lin and JF Nie and SG Cui and WD Cui and L He and GY Xiao and YP Lu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 31, 2708-2722 (2024). (DOI: 10.1016/j.jmrt.2024.06.222) (abstract)
Bond breaking and making in mixed clusters of fullerene and coronene molecules induced by keV-ion impact, N Florin and A Domaracka and P Rousseau and M Gatchell and H Zettergren, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 20340-20347 (2024). (DOI: 10.1039/d4cp01147c) (abstract)
Atomistic Investigation of Shock-Induced Amorphization within Micro- shear Bands in Hexagonal Close-Packed Titanium, ZC Meng and KG Wang and T Ali and D Li and CG Bai and DS Xu and SJ Li and AH Feng and GJ Cao and JH Yao and QB Fan and H Wang and R Yang, ACTA METALLURGICA SINICA- ENGLISH LETTERS, 37, 1590-1600 (2024). (DOI: 10.1007/s40195-024-01723-y) (abstract)
Gold-Thiolate Nanocluster Dynamics and Intercluster Reactions Enabled by a Machine Learned Interatomic Potential, CA McCandler and A Pihlajamäki and S Malola and H Häkkinen and KA Persson, ACS NANO, 18, 19014-19023 (2024). (DOI: 10.1021/acsnano.4c03094) (abstract)
Study on the influence of rolling process parameters on the microscopic plastic deformation of nickel-based superalloy single crystal at atomic scale, F Yu and G Wei and JC Li, JOURNAL OF MANUFACTURING PROCESSES, 124, 1330-1339 (2024). (DOI: 10.1016/j.jmapro.2024.07.035) (abstract)
Molecular simulations of organic solvent transport in dense polymer membranes: Solution-diffusion or pore-flow mechanism?, JL He and HQ Fan and M Elimelech and Y Li, JOURNAL OF MEMBRANE SCIENCE, 708, 123055 (2024). (DOI: 10.1016/j.memsci.2024.123055) (abstract)
Bending and twisting rigidities of 2D materials, SS Vel and SR Maalouf, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 280, 109501 (2024). (DOI: 10.1016/j.ijmecsci.2024.109501) (abstract)
Cryogenic incipient plasticity in bicrystalline copper with a spherical void and sigma 5 STGB by molecular dynamics simulation, P Jing and B Shao and QC Fan and C Yang and WC Shi and HX Liu, MATERIALS CHEMISTRY AND PHYSICS, 324, 129681 (2024). (DOI: 10.1016/j.matchemphys.2024.129681) (abstract)
Molecular dynamics simulation of the orientation and temperature dependence in MgAl2O4 spinel, AQ Pan and WY Wang and HQ Song and H Zhang and JP Xie and AQ Wang, JOURNAL OF MATERIALS SCIENCE, 59, 12526-12539 (2024). (DOI: 10.1007/s10853-024-09943-4) (abstract)
Components, Formulations, Deliveries, and Combinations of Tumor Vaccines, TF Liu and WY Yao and WY Sun and YH Yuan and C Liu and XH Liu and XM Wang and H Jiang, ACS NANO, 18, 18801-18833 (2024). (DOI: 10.1021/acsnano.4c05065) (abstract)
Edge Dislocation and Grain Boundaries Effects on the Mechanical Properties in NiCoAl Medium Entropy Alloy, M Khan and ML Ali, ADVANCED ENGINEERING MATERIALS, 26 (2024). (DOI: 10.1002/adem.202400614) (abstract)
Exploring the impact of separation wall characteristics on Pt particle sintering inhibition: A theoretical study, CR Li and XB Duan and YZ Li and RL Ye and FW Ye and LQ Chen and C Du and K Cao and YZ Zhang and B Shan, JOURNAL OF CATALYSIS, 437, 115638 (2024). (DOI: 10.1016/j.jcat.2024.115638) (abstract)
A joint diffusion/collision model for crystal growth in pure liquid metals, H Men, NATURE COMMUNICATIONS, 15, 5749 (2024). (DOI: 10.1038/s41467-024-50182-7) (abstract)
Acquisition of molecular rolling lubrication by self-curling of graphite nanosheet at cryogenic temperature, PP Li and WH He and PF Ju and L Ji and XH Liu and F Wu and ZB Lu and HX Li and L Chen and JZ Liu and HD Zhou and JM Chen, NATURE COMMUNICATIONS, 15, 5747 (2024). (DOI: 10.1038/s41467-024-49994-4) (abstract)
Influence of misfit dislocations on ionic conductivity at oxide interfaces, W Ebmeyer and P Hatton and BP Uberuaga and PP Dholabhai, JOURNAL OF MATERIALS CHEMISTRY A, 12, 21252-21267 (2024). (DOI: 10.1039/d4ta02034k) (abstract)
Machine learning demonstrates the impact of proton transfer and solvent dynamics on CO2 capture in liquid ammonia, MFC Andrade and SC Li and TA Pham and SA Akhade and SH Pang, CHEMICAL SCIENCE, 15 (2024). (DOI: 10.1039/d4sc00105b) (abstract)
Triple Effects of the Physicochemical Interaction between Water and Copper and Their Influence on Microcutting, CY Zhang and YJ Lee and YF Zhang and H Wang, ACS APPLIED MATERIALS & INTERFACES, 16, 37167-37182 (2024). (DOI: 10.1021/acsami.4c04728) (abstract)
Subnanoscale Ion Beam Modification-Assisted Smoothing of Heterostructure Surfaces, SH Zhang and XG Guo and ZJ Jin and RK Kang and WC Tang and S Gao, ACS APPLIED MATERIALS & INTERFACES, 16, 38744-38756 (2024). (DOI: 10.1021/acsami.4c07523) (abstract)
Atomistic Simulations of Diffusion and Structural Transformation of Re on W Nanoclusters: Implications for Re-W Catalysts, ZF Xi and XY Dai and XY Zhang and WY Hu, ACS APPLIED NANO MATERIALS, 7, 15989-15995 (2024). (DOI: 10.1021/acsanm.4c01284) (abstract)
On the Temperature and Composition Dependence of Non-basal Stacking Faults in C14 Laves Phases, ZC Xie and D Chauraud and E Bitzek and S Korte-Kerzel and J Guénolé, ADVANCED ENGINEERING MATERIALS, 26 (2024). (DOI: 10.1002/adem.202400885) (abstract)
Thermomechanical Properties of Transition Metal Dichalcogenides Predicted by a Machine Learning Parameterized Force Field, MSMM Ali and H Nguyen and JT Paci and Y Zhang and HD Espinosa, NANO LETTERS, 24, 8465-8471 (2024). (DOI: 10.1021/acs.nanolett.4c00285) (abstract)
Tuning Adhesion and Energy Dissipation in Polymer Films between Solid Surfaces via Grafting and Cross-Linking, G Raos and B Zappone, MACROMOLECULES, 57, 6502-6513 (2024). (DOI: 10.1021/acs.macromol.4c00062) (abstract)
Control of Microporous Structure in Conjugated Microporous Polymer Membranes for Post-Combustion Carbon Capture, YW Jia and YQ Lu and HZ Yang and Y Chen and F Hillman and KY Wang and CZ Liang and S Zhang, ADVANCED FUNCTIONAL MATERIALS, 34, 2407499 (2024). (DOI: 10.1002/adfm.202407499) (abstract)
Glass Formation in Ring Polymer Melts Having Variable Knot Complexity and Molecular Mass, YT Dong and XY Song and XL Xu and SC Jiang and JF Douglas and ZY Sun and WS Xu, MACROMOLECULES, 57, 6875-6896 (2024). (DOI: 10.1021/acs.macromol.4c00901) (abstract)
Molecular modeling of reactive systems with REACTER, JR Gissinger and BD Jensen and KE Wise, COMPUTER PHYSICS COMMUNICATIONS, 304, 109287 (2024). (DOI: 10.1016/j.cpc.2024.109287) (abstract)
Molecular dynamics simulations of shale wettability alteration and implications for CO 2 sequestration: A comparative study, F Lyu and ZF Ning and Y Kang and ZJ Jia, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 699, 134710 (2024). (DOI: 10.1016/j.colsurfa.2024.134710) (abstract)
Unraveling and in-situ observation on the interfacial mechanical behavior of the NEPE propellant reinforced by NPBA via molecular dynamics simulation, JJ Zhang and WQ Huang and YC Su and PC Luo and LW Shi, CHEMICAL ENGINEERING SCIENCE, 299, 120463 (2024). (DOI: 10.1016/j.ces.2024.120463) (abstract)
Mechanical regulation to interfacial thermal transport in GaN/diamond heterostructures for thermal switch, XT Yu and YF Li and RJ He and YW Wen and R Chen and BX Xu and Y Gao, NANOSCALE HORIZONS, 9, 1557-1567 (2024). (DOI: 10.1039/d4nh00245h) (abstract)
Molecular Dynamics Simulations of Soft and Reactive Landing of Proteins Desorbed by Argon Cluster Bombardment, S Bertolini and A Delcorte, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 6716-6729 (2024). (DOI: 10.1021/acs.jpcb.4c01698) (abstract)
Effect of grain size on spall fracture of CrCoNi medium-entropy alloy under Taylor-wave loading, Y Deng and J Cheng and C Wan and J Xu and Y Chen and JY Huang and HY Zhao and Y Cai, JOURNAL OF ALLOYS AND COMPOUNDS, 1002, 175452 (2024). (DOI: 10.1016/j.jallcom.2024.175452) (abstract)
Effect of the structure and volume fraction of nanophase on the mechanical properties of (FeNi)86B14 amorphous nanocrystalline alloys, YR Zhang and J Pang and QC Xiang and D Yang and YL Ren and XY Li and KQ Qiu, SCIENTIFIC REPORTS, 14, 15735 (2024). (DOI: 10.1038/s41598-024-56442-2) (abstract)
OBIWAN: An Element-Wise Scalable Feed-Forward Neural Network Potential, S Martire and S Decherchi and A Cavalli, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 6287-6302 (2024). (DOI: 10.1021/acs.jctc.4c00342) (abstract)
Elucidating the transport of water and ions in the nanochannel of covalent organic frameworks by molecular dynamics, YH Xie and CQ Huang and K Zhou and YL Liu, JOURNAL OF CHEMICAL PHYSICS, 161, 014708 (2024). (DOI: 10.1063/5.0195205) (abstract)
Correcting force error-induced underestimation of lattice thermal conductivity in machine learning molecular dynamics, XG Wu and WJ Zhou and HK Dong and PH Ying and YZ Wang and B Song and ZY Fan and SY Xiong, JOURNAL OF CHEMICAL PHYSICS, 161, 014103 (2024). (DOI: 10.1063/5.0213811) (abstract)
Development of a machine learning interatomic potential for exploring pressure-dependent kinetics of phase transitions in germanium, A Fantasia and F Rovaris and O Abou El Kheir and A Marzegalli and D Lanzoni and L Pessina and P Xiao and C Zhou and L Li and G Henkelman and E Scalise and F Montalenti, JOURNAL OF CHEMICAL PHYSICS, 161, 014110 (2024). (DOI: 10.1063/5.0214588) (abstract)
Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations, FJC Esteva and Y Zhang and EJ Maginn and YJ Colón, JOURNAL OF CHEMICAL PHYSICS, 161, 014108 (2024). (DOI: 10.1063/5.0207835) (abstract)
Leveraging large language model to generate a novel metaheuristic algorithm with CRISPE framework, R Zhong and YF Xu and C Zhang and J Yu, CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS, 27, 13871-13896 (2024). (DOI: 10.1007/s10586-024-04654-6) (abstract)
Modeling of Mode I crack-tip dislocation nucleation in three FCC materials: Ni, Cu and Al, XD He and WG Zhang and XC Li, MECHANICS OF MATERIALS, 196, 105068 (2024). (DOI: 10.1016/j.mechmat.2024.105068) (abstract)
Entropy of Liquid Water as Predicted by the Two-Phase Thermodynamic Model and Data-Driven Many-Body Potentials, CH Ho and F Paesani, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 6885-6891 (2024). (DOI: 10.1021/acs.jpcb.4c03245) (abstract)
Revealing the mechanism of hydration on the CO2 kinetic adsorption of CaO surface via ReaxFF MD simulations with experiments, NN Wang and YC Feng and X Guo and SX Ma, APPLIED SURFACE SCIENCE, 670, 160652 (2024). (DOI: 10.1016/j.apsusc.2024.160652) (abstract)
Molecular-scale insights into nanoconfined water-CO2 interactions in geological carbon storage, JJ Niu and KQ Zhang, CHEMICAL ENGINEERING SCIENCE, 299, 120457 (2024). (DOI: 10.1016/j.ces.2024.120457) (abstract)
On the role of chemically heterogeneous austenite in cryogenic toughness of maraging steels manufactured via laser powder bed fusion, WT Li and J Chai and G Liu and XQ Rong and PY Wen and J Su and H Chen, ACTA MATERIALIA, 276, 120157 (2024). (DOI: 10.1016/j.actamat.2024.120157) (abstract)
Complex Smectic Phases in Polymer-Grafted Shape-Uniform Cellulose Nano- Crystals, WS Fall and HH Wensink, MACROMOLECULES, 57, 8957-8969 (2024). (DOI: 10.1021/acs.macromol.4c00205) (abstract)
The Reconstruction of Pt(001) Surface and the Shell-Like Reconstruction of the Vicinal Pt(001) Surfaces Revealed by Neural Network Potential, C Qian and D Hedman and P Li and SY Kim and F Ding, SMALL, 20 (2024). (DOI: 10.1002/smll.202404274) (abstract)
Molecular-Level Study on Decomposition Kinetics of CO2-CH4 Hydrates, YC Li and SF Song and NJ Liao and HH Chen and HY Yao and BH Shi and J Gong, ENERGY & FUELS, 38, 12875-12887 (2024). (DOI: 10.1021/acs.energyfuels.4c01796) (abstract)
Programming Chain Distribution of Branched Polymers via Bond Exchange Reactions, QH Chen and WH Huang and YD Huang and LQ Zhang and V Ganesan and J Liu, MACROMOLECULES, 57, 6705-6713 (2024). (DOI: 10.1021/acs.macromol.4c01315) (abstract)
Influence of Defects on Barrier Energy Formation for OOH* Intermediate in ORR on Tetragonal-ZrO2 with Adsorbed-Hydroxyl, S Fazeli and P Brault and A Caillard and AL Thomann and E Millon and C Coutanceau and S Atmane, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 11572-11582 (2024). (DOI: 10.1021/acs.jpcc.4c01144) (abstract)
Molecular dynamics study on nanogrinding behavior of lamellar heterostructure gallium nitride, TH Gao and YH Wang and LX Li and Y Gao and YT Liu and Z Zhang and ZT Bian and Q Xie, JOURNAL OF MATERIALS SCIENCE, 59, 12540-12554 (2024). (DOI: 10.1007/s10853-024-09946-1) (abstract)
Atomic-molecular perspectives on local high-temperature structure and transport properties of CaCO3-foamed glass, ZW Chen and Y Wei and YJ Huang and WY Ji and M Yio and C Cheeseman and LL Liu and CS Poon, CONSTRUCTION AND BUILDING MATERIALS, 439, 137347 (2024). (DOI: 10.1016/j.conbuildmat.2024.137347) (abstract)
Shale Gas Nanofluid in the Curved Carbon Nanotube: A Molecular Dynamics Simulation Study, J Wang and ZL Li and WL Zhang, ACS OMEGA, 9, 30846-30858 (2024). (DOI: 10.1021/acsomega.4c03659) (abstract)
Anisotropy Dependence of Material Deformation Mechanisms in Nanoscratching Monocrystalline BaF2: Experiments and Atomic Simulations, GY Du and XJ Yang and JY Deng and MZ Li and T Yao and YJ Guo and RD Zhang, ACS APPLIED MATERIALS & INTERFACES, 16, 37234-37247 (2024). (DOI: 10.1021/acsami.4c06167) (abstract)
Exploration of hydrogen-rich gas evolution mechanism during vitrinite pyrolysis: A combined TG-MS and ReaxFF study, YY Jiang and JP Wang and JX Dou and R Guo and LH Fan and GY Li and YH Liang and JL Yu, FUEL, 374, 132435 (2024). (DOI: 10.1016/j.fuel.2024.132435) (abstract)
Machine learning based insights of seeded congruent crystal growth of LiNbO 3 in glass, R Thapa and ME Mckenzie and E Musterman and J Kaman and V Dierolf and H Jain, ACTA MATERIALIA, 276, 120115 (2024). (DOI: 10.1016/j.actamat.2024.120115) (abstract)
Threshold displacement energy map of Frenkel pair generation in β-Ga2 O3 from machine-learning-driven molecular dynamics simulations, H He and JL Zhao and J Byggmästar and R He and K Nordlund and CH He and F Djurabekova, ACTA MATERIALIA, 276, 120087 (2024). (DOI: 10.1016/j.actamat.2024.120087) (abstract)
Effects of the temperature, strain rate, and loading conditions on the deformation behaviors and mechanical properties of the Ni/Ni3Al superalloy, XM Qin and WJ Yan and YL Liang and F Li, RSC ADVANCES, 14, 21821-21831 (2024). (DOI: 10.1039/d4ra04034a) (abstract)
Dual role of two-dimensional graphene in silica aerogel composite: Thermal resistance and heat node, MY Yang and L Guo and GH Tang and Y Shi and Q Sheng and XH Li, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 699, 134632 (2024). (DOI: 10.1016/j.colsurfa.2024.134632) (abstract)
Interface thermal conductance and phonon thermal transport characteristics of diamond/carbon nanotube interface, ZY Liu and FQ Chu and JJ Wei and YH Feng, ACTA PHYSICA SINICA, 73, 138102 (2024). (DOI: 10.7498/aps.73.20240323) (abstract)
Molecular dynamics study of interfacial thermal transport properties of graphene/GaN heterostructure, DJ Liu and F Zhou and ZL Hu and JQ Huang, ACTA PHYSICA SINICA, 73, 137901 (2024). (DOI: 10.7498/aps.73.20240021) (abstract)
Impact of the unimodal molar mass distribution on the mechanical behavior of polymer nanocomposites below the glass transition temperature: A generic, coarse-grained molecular dynamics study, M Ries and L Laubert and P Steinmann and S Pfaller, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 107, 105379 (2024). (DOI: 10.1016/j.euromechsol.2024.105379) (abstract)
Effect of porosity and temperature on viscosity and diffusivity of benzene liquid containing nanobubble with molecular dynamics, JH Ri and SN Hong and CH Ri and CJ Yu, FLUID PHASE EQUILIBRIA, 585, 114167 (2024). (DOI: 10.1016/j.fluid.2024.114167) (abstract)
Performance Comparisons of NequIP and DPMD Machine Learning Interatomic Potentials for Tobermorites, KM Zhu, COMPUTATIONAL MATERIALS SCIENCE, 244, 113212 (2024). (DOI: 10.1016/j.commatsci.2024.113212) (abstract)
Deep-learning enabled atomic insights into the phase transitions and nanodomain topology of lead-free (K,Na)NbO3 ferroelectrics, X Zhang and B Li and J Zou and HX Liu and B Xu and K Liu, SCIENCE CHINA-MATERIALS, 67, 3029-3038 (2024). (DOI: 10.1007/s40843-024-2999-8) (abstract)
Deterioration of carbon fiber/matrix interface in humid environments and influence of silicon coupling agent modification: An atomistic investigation, WD Guan and B Luo and W Han and HY Suo and YJ Niu and ZH Wei and H Cheng, COMPOSITE STRUCTURES, 344, 118330 (2024). (DOI: 10.1016/j.compstruct.2024.118330) (abstract)
Enhancing Energy Density in Flexible All-Solid-State Supercapacitors via Dielectricizer Zwitterion-Containing Quasi-Solid-State Polymer Electrolyte, H Kwon and S Kim and H Park and JS Park and J Park and Y Lee and SJ Yang and UH Choi, ADVANCED FUNCTIONAL MATERIALS, 34 (2024). (DOI: 10.1002/adfm.202406727) (abstract)
Interlayer Friction and Adhesion Effects in Penta-PdSe2-Based van der Waals Heterostructures, GL Ru and WH Qi and S Sun and KW Tang and CF Du and WM Liu, ADVANCED SCIENCE, 11 (2024). (DOI: 10.1002/advs.202400395) (abstract)
Effect of temperature on the friction behavior and mechanism of DLC film in CO 2 foam fracturing environment, PH Xu and YH Liu and LG Liu, TRIBOLOGY INTERNATIONAL, 198, 109927 (2024). (DOI: 10.1016/j.triboint.2024.109927) (abstract)
Theoretical study on the energy storage performance of Electrical double layer supercapacitors with choline amino acid ionic liquids electrolyte, GM Yang and SQ Wang and Y Yuan and JY Lin, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 193, 112181 (2024). (DOI: 10.1016/j.jpcs.2024.112181) (abstract)
Assessment of uranium nitride interatomic potentials, M AbdulHameed and B Beeler and COT Galvin and MWD Cooper, JOURNAL OF NUCLEAR MATERIALS, 60, 155247 (2024). (DOI: 10.1016/j.jnucmat.2024.155247) (abstract)
Molecular dynamics simulation, spectroscopy characterization and properties testing of high-titanium CaO-SiO 2-10 wt%MgO-13 wt% Al 2 O 3-4 wt%FeO-40 wt%TiO 2 slag melts, HH Zhou and J Guo and Y Hou and J Dang and S Zhang and XW Lv, JOURNAL OF ALLOYS AND COMPOUNDS, 1002, 175444 (2024). (DOI: 10.1016/j.jallcom.2024.175444) (abstract)
Molecular dynamics simulations of the interfacial tension and the solubility of brine/H2 /CO2 systems: Implications for underground hydrogen storage, AM Adam and D Bahamon and M Al Kobaisi and LF Vega, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 78, 1344-1354 (2024). (DOI: 10.1016/j.ijhydene.2024.06.319) (abstract)
Understanding the initiation and propagation of shear bands of amorphous Ca65Mg15Zn20 alloy by tracing method, LL Zhou and YC Liang and YQ Jiang and ZA Tian and YF Mo and LT Fan, INTERMETALLICS, 173, 108402 (2024). (DOI: 10.1016/j.intermet.2024.108402) (abstract)
Molecular dynamics simulation of interfacial mechanical properties of crumb rubber concrete, G Yang and X Chen and J Xu, CONSTRUCTION AND BUILDING MATERIALS, 438, 137336 (2024). (DOI: 10.1016/j.conbuildmat.2024.137336) (abstract)
Ferroelastic switching in yttria stabilized zirconia: A molecular dynamics study, HY Li and MA Zaeem, COMPUTATIONAL MATERIALS SCIENCE, 244, 113187 (2024). (DOI: 10.1016/j.commatsci.2024.113187) (abstract)
Phosphorus driven embrittlement and atomistic crack behavior in tungsten grain boundaries, P Hiremath and S Melin and PAT Olsson, COMPUTATIONAL MATERIALS SCIENCE, 244, 113194 (2024). (DOI: 10.1016/j.commatsci.2024.113194) (abstract)
Influence of chemical composition on the room temperature plasticity of C 15 Ca-Al-Mg Laves phases, M Freund and ZC Xie and PL Sun and L Berners and J Spille and HX Wang and C Thomas and M Feuerbacher and M Lipinska-Chwalek and J Mayer and S Korte-Kerzel, ACTA MATERIALIA, 276, 120124 (2024). (DOI: 10.1016/j.actamat.2024.120124) (abstract)
Insights into the surface tension and superficial density peak of molten metals from molecular dynamics, JX Chen and S Xu and B Wang and XF Fan and DJ Singh and WT Zheng, ACTA MATERIALIA, 276, 120149 (2024). (DOI: 10.1016/j.actamat.2024.120149) (abstract)
Anomalous friction of confined water in carbon nanotubes, XJ Xu and Z Li and Y Zhang and CL Wang and JH Zhao and N Wei, CARBON, 228, 119402 (2024). (DOI: 10.1016/j.carbon.2024.119402) (abstract)
Investigation of thermal conductivity and mechanical properties in multi-layer of graphene and graphene oxide: a molecular dynamics study, A Salehi and N Ghaderiazar and S Rash-Ahmadi, MOLECULAR SIMULATION, 50, 954-968 (2024). (DOI: 10.1080/08927022.2024.2369710) (abstract)
Polyoxometalate-based flexible conductive materials with superionic conductivity, YX Wang and SP Xue and J Geng and Y Lu and T Li and XZ Duan and X Bai and YL Yang and JQ Yang and SX Liu, SCIENCE CHINA- CHEMISTRY, 67, 3299-3309 (2024). (DOI: 10.1007/s11426-024-2114-5) (abstract)
Mechanical and electronic behaviour of TMDC nanotubes and monolayers: molecular simulations, R Moghadasi and MG Ahangari and M Ramzali and MH Niaki, MOLECULAR SIMULATION, 50, 944-953 (2024). (DOI: 10.1080/08927022.2024.2369709) (abstract)
Tribological behaviors and mechanism of as-cast QT700-8 ductile iron with high strength and toughness, L Liu and B Zhao and Z Wang and SF Liu and ZY Liu and ZW Chen, TRIBOLOGY INTERNATIONAL, 198, 109942 (2024). (DOI: 10.1016/j.triboint.2024.109942) (abstract)
Surface quality and material removal rate in nanoscale micro-laser aided polishing on AlN monocrystal via thermal effect, TT Do and TH Fang, TRIBOLOGY INTERNATIONAL, 198, 109950 (2024). (DOI: 10.1016/j.triboint.2024.109950) (abstract)
Machine Learning Classification of Local Environments in Molecular Crystals, D Kuroshima and M Kilgour and ME Tuckerman and J Rogal, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 6197-6206 (2024). (DOI: 10.1021/acs.jctc.4c00418) (abstract)
Computational homogenization of the elastic properties of polycrystalline fcc metals within Mindlin's second strain-gradient theory, V Bagherpour and MR Delfani, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 301, 112942 (2024). (DOI: 10.1016/j.ijsolstr.2024.112942) (abstract)
Accelerated corrosion of FeCrAlTi coating by in situ proton irradiation in molten lead-bismuth eutectic, J Yang and YL Zhong and RS Wang and W Zhang and JJ Yang, CORROSION SCIENCE, 236, 112257 (2024). (DOI: 10.1016/j.corsci.2024.112257) (abstract)
The role of microfaceting in heteroepitaxial interfaces, D Chatain and V Radmilovic and P Wynblatt and U Dahmen, ACTA MATERIALIA, 276, 120155 (2024). (DOI: 10.1016/j.actamat.2024.120155) (abstract)
Deep-Learning Interatomic Potential Connects Molecular Structural Ordering to the Macroscale Properties of Polyacrylonitrile, R Chahal and MD Toomey and LT Kearney and A Sedova and JT Damron and AK Naskar and S Roy, ACS APPLIED MATERIALS & INTERFACES, 16, 36878-36891 (2024). (DOI: 10.1021/acsami.4c04491) (abstract)
Dynamic Ionization Equilibrium-Induced "Oxygen Exchange" in CO Electroreduction, HN Zhang and Y Cui and CJ Ren and Q Li and CY Ling and JL Wang, ACS CATALYSIS, 14, 10737-10745 (2024). (DOI: 10.1021/acscatal.4c01773) (abstract)
One-Dimensional van der Waals Heterojunction Comprising Carbon Nanotube Half-Wrapped in Boron Nitride Nanotube: Deep Investigation of Thermal Rectification, N Wu and YG Liu and ZB Xing and S Wang and C Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 6892-6906 (2024). (DOI: 10.1021/acs.jpcb.4c01171) (abstract)
Occurrence and Flow Behavior for Oil Transport in Mixed Wetting Nanoscale Shale Bedding Fractures, YH Wang and ZD Lei and ZH Xu and YS Liu and Q Zhou and PC Liu, LANGMUIR, 40, 14399-14412 (2024). (DOI: 10.1021/acs.langmuir.4c00983) (abstract)
Drag on nanoparticles in a liquid: from slip to stick boundary conditions, WW Liu and J Wang and GD Xia and ZG Li, NANOSCALE, 16, 14459-14468 (2024). (DOI: 10.1039/d4nr01379d) (abstract)
Promoting crack self-healing of nanocomposite coating by double slip systemic semi-coherent interface dislocation, Z Zhang and BK Ning and WF Qian and S Wang and N Wang and YN Chen and Y Li and QY Zhao and HZ Li and SP Wang and KP Qu, MATERIALS RESEARCH LETTERS, 12, 467-476 (2024). (DOI: 10.1080/21663831.2024.2348661) (abstract)
Investigating Shear Stress of Ice Accumulated on Surfaces with Various Roughnesses: Effects of a Quasi-Water Layer, XJ Cui and C Yang and QQ Sun and WQ Zhang and XY Wang, LANGMUIR, 40, 14214-14223 (2024). (DOI: 10.1021/acs.langmuir.4c00617) (abstract)
Good Rates From Bad Coordinates: The Exponential Average Time-dependent Rate Approach, N Mazzaferro and S Sasmal and P Cossio and GM Hocky, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 5901-5912 (2024). (DOI: 10.1021/acs.jctc.4c00425) (abstract)
FastFaceCLIP: A lightweight text-driven high-quality face image manipulation, JQ Ren and JP Qin and QL Ma and Y Cao, IET COMPUTER VISION, 18, 950-967 (2024). (DOI: 10.1049/cvi2.12295) (abstract)
Revisiting the structures and energies of β-SiC 001 symmetric tilt grain boundaries, L Wang and L Zhang and WS Yu, JOURNAL OF MATERIALS RESEARCH, 39, 2166-2175 (2024). (DOI: 10.1557/s43578-024-01375-9) (abstract)
Atomic simulation of phosphorus segregation in nickel grain boundaries and its impact on deformation mechanisms, YY Fu and QX Xiao and DW Yuan and WY Hu and BW Huang, VACUUM, 227, 113363 (2024). (DOI: 10.1016/j.vacuum.2024.113363) (abstract)
Strengthening effect of shear-induced wrinkles on graphene/copper nanocomposites by an atomistic investigation, LL Li and YX Zhang and LP Xiong and ZY He and YW Zhu, JOURNAL OF ALLOYS AND COMPOUNDS, 1002, 175291 (2024). (DOI: 10.1016/j.jallcom.2024.175291) (abstract)
Atomic-scale understanding on the influence of sliding angle on the interfacial structure and friction behavior of textured amorphous carbon films, YP Liu and Z Chen and NZ Du and XB Wei and JW Qi and KR Lee and XW Li, DIAMOND AND RELATED MATERIALS, 147, 111359 (2024). (DOI: 10.1016/j.diamond.2024.111359) (abstract)
Spherical harmonic-based DEM in LAMMPS: Implementation, verification and performance assessment, M Imaran and J Young and R Capozza and K Stratford and KJ Hanley, COMPUTER PHYSICS COMMUNICATIONS, 304, 109290 (2024). (DOI: 10.1016/j.cpc.2024.109290) (abstract)
Synergistic strengthening mechanisms of dual-phase CoCrFeMnNi high- entropy alloys with grain nano-gradient structure, HW Ma and YC Zhao and L Feng and TZ Liu and B Jin and ZQ Yu and M He and PK Liaw and WS Li, INTERMETALLICS, 173, 108397 (2024). (DOI: 10.1016/j.intermet.2024.108397) (abstract)
Molecular dynamics simulation of hydrocalumite as adsorbent for anionic radionuclides, AA Glushak and EV Tararushkin and GS Smirnov and AG Kalinichev, APPLIED GEOCHEMISTRY, 170, 106089 (2024). (DOI: 10.1016/j.apgeochem.2024.106089) (abstract)
Unveiling the mechanism of deformation-induced supersaturation, KS Kormout and L Romaner and D Scheiber and S Zeiler and R Pippan and A Bachmaier, SCIENTIFIC REPORTS, 14, 15247 (2024). (DOI: 10.1038/s41598-024-66164-0) (abstract)
Programming patchy particles for materials assembly design, EM King and CX Du and QZ Zhu and SS Schoenholz and MP Brenner, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2311891121 (2024). (DOI: 10.1073/pnas.2311891121) (abstract)
Methodological and force field effects in the molecular dynamics-based prediction of binding free energies of host-guest systems, ZX Sun and P Procacci, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 19887-19899 (2024). (DOI: 10.1039/d4cp01804d) (abstract)
Unraveling dislocation-based strengthening in refractory multi- principal element alloys, TY Wang and JY Li and M Wang and CZ Li and YQ Su and SZ Xu and XG Li, NPJ COMPUTATIONAL MATERIALS, 10, 143 (2024). (DOI: 10.1038/s41524-024-01330-6) (abstract)
Detection of dislocation motion in atomistic simulations of nanocrystalline materials, ND Firman and EZ Engelberg and Y Ashkenazy, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 055003 (2024). (DOI: 10.1088/1361-651X/ad437c) (abstract)
Dynamics of stress propagation in anharmonic crystals: MD simulations, Z Koziol, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 055010 (2024). (DOI: 10.1088/1361-651X/ad4575) (abstract)
Identifying sub-cascades from the primary damage state of collision cascades, U Bhardwaj and M Warrier, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 055017 (2024). (DOI: 10.1088/1361-651X/ad4b4b) (abstract)
Properties of radiation-induced point defects in austenitic steels: a molecular dynamics study, W Guo and YX Liang and Q Wan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 055022 (2024). (DOI: 10.1088/1361-651X/ad4b4e) (abstract)
Elucidating optimal nanohole structures for suppressing phonon transport in nanomeshes, HR Cui and TF Ma and Y Wang, 2D MATERIALS, 11, 035026 (2024). (DOI: 10.1088/2053-1583/ad471f) (abstract)
Oil Film Formation and Delamination Process on Nanostructured Surfaces in Boundary Lubrication: A Coarse-Grained Molecular Dynamics Study, SZ Deng and A Kubo and Y Todaka and Y Shiihara and M Mitsuhara and Y Umeno, JOURNAL OF TRIBOLOGY-TRANSACTIONS OF THE ASME, 146, 072101 (2024). (DOI: 10.1115/1.4064860) (abstract)
Density functional theory and molecular dynamics study on the growth of graphene by chemical vapor deposition on copper substrate, QH Li and JP Luo and ZY Li and MH Rummeli and LJ Liu, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 42, 042202 (2024). (DOI: 10.1116/6.0003667) (abstract)
Temperature and structure measurements of heavy-ion-heated diamond using in situ X-ray diagnostics, J Lütgert and P Hesselbach and M Schörner and V Bagnoud and R Belikov and P Drechsel and B Heuser and OS Humphries and P Katrik and B Lindqvist and C Qu and R Redmer and D Riley and G Schaumann and S Schumacher and A Tauschwitz and D Varentsov and K Weyrich and X Yu and B Zielbauer and Z Major and P Neumayer and D Kraus, MATTER AND RADIATION AT EXTREMES, 9, 047802 (2024). (DOI: 10.1063/5.0203005) (abstract)
AtomTex: texture characterization software for atomic configurations, GF Zhang and LW He and J Zhou, PHYSICA SCRIPTA, 99, 075924 (2024). (DOI: 10.1088/1402-4896/ad505d) (abstract)
Green-Kubo paralell tempering molecular dynamics determination of the thermal conductivity for the wurtzite ZnO: statistical problems of the method, CA Alonso-Herrera and JC Mixteco-Sánchez and R Garibay-Alonso, PHYSICA SCRIPTA, 99, 075936 (2024). (DOI: 10.1088/1402-4896/ad4de8) (abstract)
Exploring dielectric properties in atomistic models of amorphous boron nitride, T Galvani and AK Hamze and L Caputo and O Kaya and SMM Dubois and L Colombo and VH Nguyen and Y Shin and HJ Shin and JC Charlier and S Roche, JOURNAL OF PHYSICS-MATERIALS, 7, 035003 (2024). (DOI: 10.1088/2515-7639/ad4c06) (abstract)
Review on automated 2D material design, A Al-Maeeni and M Lazarev and N Kazeev and KS Novoselov and A Ustyuzhanin, 2D MATERIALS, 11, 032002 (2024). (DOI: 10.1088/2053-1583/ad4661) (abstract)
Effect of bismuth on the mechanical properties and microstructure evolution of iron matrix during drawing: a molecular dynamics study, ZW Chen and FZ Wang and GY Li and Y Fan and P Li and MH Liu and H Wu, PHYSICA SCRIPTA, 99, 075408 (2024). (DOI: 10.1088/1402-4896/ad5513) (abstract)
Atomic simulation of the effect of annealing rate on cutting residual stress and mechanical properties of γ-TiAl alloy, P Yao and LY Liu and HY Li and H Cao and ZH Ren and RC Feng and JH Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 130, 501 (2024). (DOI: 10.1007/s00339-024-07662-w) (abstract)
A Study on the Correlation of Liquid Kinetic and Thermodynamic Distribution Mapping, YY Zhang and Q Zhang, JOM, 76, 3528-3535 (2024). (DOI: 10.1007/s11837-024-06565-8) (abstract)
Thermal decomposition mechanism of HMX/HTPB hybrid explosives studied by reactive molecular dynamics, F Chen and TH Li and LX Zhao and GQ Guo and L Dong and FQ Mi and XY Jia and RX Ning and JL Wang and DL Cao, JOURNAL OF MOLECULAR MODELING, 30, 224 (2024). (DOI: 10.1007/s00894-024-06022-y) (abstract)
Flood algorithm (FLA): an efficient inspired meta-heuristic for engineering optimization, M Ghasemi and K Golalipour and M Zare and S Mirjalili and P Trojovsky and L Abualigah and R Hemmati, JOURNAL OF SUPERCOMPUTING, 80, 22913-23017 (2024). (DOI: 10.1007/s11227-024-06291-7) (abstract)
Weak Size-Dependent Strength and Extreme Plastic Deformation of Single Crystal Cu Microparticles, C Lu and YY Pan and H Fang and BZ Wu and YP Wu and JT Chen and QK He and Z Liu, JOURNAL OF PHYSICAL CHEMISTRY C (2024). (DOI: 10.1021/acs.jpcc.4c03142) (abstract)
Dislocation-free two-dimensional concentric lateral heterostructures: MoS2-TaS2/Au(111), K Mehlich and M Ghorbani-Asl and D Sahm and T Chagas and D Weber and C Grover and D Dombrowski and A Krasheninnikov and C Busse, 2D MATERIALS, 11, 035035 (2024). (DOI: 10.1088/2053-1583/ad5737) (abstract)
The role of water bridge on gas adsorption and transportation mechanisms in organic shale, BH Li and Y Liu and YB Lan and JW Li and Y Lang and SS Rahman, SCIENTIFIC REPORTS, 14, 15008 (2024). (DOI: 10.1038/s41598-024-66055-4) (abstract)
Spontaneous convective pattern formation in a dusty plasma, A Dhaka and P Bandyopadhyay and PV Subhash and A Sen, PHYSICS OF PLASMAS, 31, 073702 (2024). (DOI: 10.1063/5.0211636) (abstract)
Extreme temperature gradient promoting oxygen diffusion in yttria- stabilized zirconia: A molecular dynamics study, J Guo and Y Yin and M Yi, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 107, 6783-6790 (2024). (DOI: 10.1111/jace.19996) (abstract)
Harnessing Spontaneous Crystallization of Amorphous Nanoparticles for the Preparation of Metastable Cobalt, A Yeghishyan and SM Estalaki and R Chilukuri and MK Zakaryan and TF Luo and K Manukyan, JOURNAL OF PHYSICAL CHEMISTRY C (2024). (DOI: 10.1021/acs.jpcc.4c03697) (abstract)
Refined Bonded Terms in Coarse-Grained Models for Intrinsically Disordered Proteins Improve Backbone Conformations, ZX Hu and TD Sun and WW Chen and L Nordenskiöld and LY Lu, JOURNAL OF PHYSICAL CHEMISTRY B (2024). (DOI: 10.1021/acs.jpcb.4c02823) (abstract)
Hydroxide and Hydronium Ions Modulate the Dynamic Evolution of Nitrogen Nanobubbles in Water, PC Zhang and CS Chen and MY Feng and C Sun and XF Xu, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 19537-19546 (2024). (DOI: 10.1021/jacs.4c06641) (abstract)
Chemical heterogeneity size effects at nanoscale on interface thermal resistance of solid-liquid polymer interface via molecular dynamics simulations, QY Luo and D Surblys and H Matsubara and T Ohara, AIP ADVANCES, 14, 075305 (2024). (DOI: 10.1063/5.0218506) (abstract)
Anomalous Interlayer Exciton Diffusion in WS2/WSe2 Moire Heterostructure, A Rossi and J Zipfel and I Maity and M Lorenzon and M Dandu and E Barré and L Francaviglia and EC Regan and ZC Zhang and JH Nie and ES Barnard and K Watanabe and T Taniguchi and E Rotenberg and F Wang and J Lischner and A Raja and A Weber-Bargioni, ACS NANO, 18, 18202-18210 (2024). (DOI: 10.1021/acsnano.4c00015) (abstract)
A pressure and entropy criterion for glass transition decoupling in high-entropy metallic glasses, TQ Li and YD Wang, SCRIPTA MATERIALIA, 252, 116255 (2024). (DOI: 10.1016/j.scriptamat.2024.116255) (abstract)
Rheological softening of metal nanocontacts sheared under oscillatory strains, A Khosravi and J Wang and A Silva and A Vanossi and E Tosatti, PHYSICAL REVIEW MATERIALS, 8, 076001 (2024). (DOI: 10.1103/PhysRevMaterials.8.076001) (abstract)
Strain engineering of the mechanical properties of two-dimensional WS2, YM Jahn and G Alboteanu and D Mordehai and A Ya'akobovitz, NANOSCALE ADVANCES, 6 (2024). (DOI: 10.1039/d3na00990d) (abstract)
Materials removal mechanism for ultra-precise cutting of single-crystal silicon with natural single-crystal diamond tools by experiment and atomic simulation, HF Dai and WQ Peng, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 123, 106774 (2024). (DOI: 10.1016/j.ijrmhm.2024.106774) (abstract)
A molecular dynamics study on the softening of kaolinite in water: Weakening of tensile property during stretching and disintegration of structure during soaking, M Lu and YY Zheng and ZY Yin, COMPUTERS AND GEOTECHNICS, 173, 106562 (2024). (DOI: 10.1016/j.compgeo.2024.106562) (abstract)
The glass transition of CuZr metallic glasses in the perspective of machine learning, SH Liu and CQ Yang and R Qi and MH Sun, COMPUTATIONAL MATERIALS SCIENCE, 244, 113205 (2024). (DOI: 10.1016/j.commatsci.2024.113205) (abstract)
Mechanism of enhanced boiling heat transfer by hydrophilic and hydrophobic hybrid deposited nanoparticles: A molecular dynamics simulation, Z Wang and ZF Tian, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 231, 125893 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125893) (abstract)
Spin Resolved Zero-Line Modes in Minimally Twisted Bilayer Graphene from Exchange Field and Gate Voltage, SY You and JQ An and ZH Qiao, CHINESE PHYSICS LETTERS, 41, 077301 (2024). (DOI: 10.1088/0256-307X/41/7/077301) (abstract)
Polaron formation in the hydrogenated amorphous silicon nitride Si 3 N 4:H, C Wilhelmer and D Waldhör and L Cvitkovich and D Milardovich and M Waltl and T Grasser, PHYSICAL REVIEW B, 110, 045201 (2024). (DOI: 10.1103/PhysRevB.110.045201) (abstract)
Study on Mechanical Properties of Nanopores in CoCrFeMnNi High-Entropy Alloy Used as Drug-Eluting Stent, Z Zhou and CY Ji and DY Hou and SY Jiang and ZH Yang and F Dong and S Liu, MATERIALS, 17, 3314 (2024). (DOI: 10.3390/ma17133314) (abstract)
An analytical-atomistic model for elastic behavior of silicon nanowires, SZ Pakzad and MN Esfahani and BE Alaca, JOURNAL OF PHYSICS- MATERIALS, 7, 03LT04 (2024). (DOI: 10.1088/2515-7639/ad618d) (abstract)
Self-Diffusion in Sr-Containing Iron-Polyphosphate Glasses by Molecular Dynamics Simulations, P Stoch, APPLIED SCIENCES-BASEL, 14, 5827 (2024). (DOI: 10.3390/app14135827) (abstract)
Modeling the ferroelectric phase transition in barium titanate with DFT accuracy and converged sampling, L Gigli and A Goscinski and M Ceriotti and GA Tribello, PHYSICAL REVIEW B, 110, 024101 (2024). (DOI: 10.1103/PhysRevB.110.024101) (abstract)
Study on the interaction properties between curdlan polysaccharide and water molecules in coal processing sludge by molecular dynamics simulation, DY Zhuang and QC Fan and YY Zheng and SK Dong and F Liang and D Meng and GF He and ZL Sun, JOURNAL OF NANOPARTICLE RESEARCH, 26, 163 (2024). (DOI: 10.1007/s11051-024-06076-2) (abstract)
Mesoscale modeling of random chain scission in polyethylene melts, AM Anik and V Palkar and I Luzinov and O Kuksenok, JOURNAL OF PHYSICS- MATERIALS, 7, 035010 (2024). (DOI: 10.1088/2515-7639/ad5c06) (abstract)
Mass-spring model for elastic wave propagation in multilayered van der Waals metamaterials, YB Jing and LF Wang and YQ Gao, APPLIED MATHEMATICS AND MECHANICS-ENGLISH EDITION, 45, 1107-1118 (2024). (DOI: 10.1007/s10483-024-3153-9) (abstract)
Atomic and electronic structures of Ni64Zr36 metallic glass under high pressure, Z Kostera and J Antonowicz and P Dziegielewski, NEW JOURNAL OF PHYSICS, 26, 073032 (2024). (DOI: 10.1088/1367-2630/ad602c) (abstract)
Quasi-plastic deformation mechanisms and inverse Hall-Petch relationship in nanocrystalline boron carbide under compression, Z Yue and J Li and LS Liu and H Mei, CHINESE PHYSICS B, 33, 086105 (2024). (DOI: 10.1088/1674-1056/ad4989) (abstract)
When the Poisson Ratio of Polymer Networks and Gels Is Larger Than 0.5?, Y Tian and ZL Wang and AV Dobrynin, GELS, 10, 463 (2024). (DOI: 10.3390/gels10070463) (abstract)
Effect of Diffusion on the Ultimate Axial Load of Complex-Shaped Al-SiC Samples: A Molecular Dynamics Study, M Fathalian and E Postek and M Tahani and T Sadowski, MOLECULES, 29, 3343 (2024). (DOI: 10.3390/molecules29143343) (abstract)
Impact of Interatomic Potentials on Atomic-Scale Wear of Graphene: A Molecular Dynamics Study, XQ Ye and J Zhang and P Chen, LUBRICANTS, 12, 245 (2024). (DOI: 10.3390/lubricants12070245) (abstract)
Molecular Dynamics Simulation and Experimental Study of Friction and Wear Characteristics of Carbon Nanotube-Reinforced Nitrile Butadiene Rubber, C Liang and CG Shuai and X Wang, LUBRICANTS, 12, 261 (2024). (DOI: 10.3390/lubricants12070261) (abstract)
Reaction Mechanism of Pyrolysis and Combustion of Methyl Oleate: A ReaxFF-MD Analysis, Y Wei and XH Zhang and S Qing and H Wang, ENERGIES, 17, 3536 (2024). (DOI: 10.3390/en17143536) (abstract)
A Multiscale Simulation on Aluminum Ion Implantation-Induced Defects in 4H-SiC MOSFETs, YW Wang and HP Lan and QW Shangguan and YW Lv and CZ Jiang, ELECTRONICS, 13, 2758 (2024). (DOI: 10.3390/electronics13142758) (abstract)
Study of Phase Transformations and Interface Evolution in Carbon Steel under Temperatures and Loads Using Molecular Dynamics Simulation, C Wen and ZM Li and HY Wu and JF Gu, METALS, 14, 752 (2024). (DOI: 10.3390/met14070752) (abstract)
Local Charge Distribution in GaxPdy Intermetallics: Characterizing Catalyst Surfaces from Large-Scale Molecular Mechanics Simulations, T Wonglakhon and S Maisel and A Goerling and D Zahn, CRYSTALS, 14, 592 (2024). (DOI: 10.3390/cryst14070592) (abstract)
Study of Ammonia Adsorption on Magnetite Surfaces with Molecular Dynamics Simulations, N Ivanova and V Karastoyanov and I Betova and M Bojinov, MOLECULES, 29, 3276 (2024). (DOI: 10.3390/molecules29143276) (abstract)
Molecular Dynamic Simulation of the Interaction of a Deep Eutectic Solvent Based on Tetraethylammonium Bromide with La3+ in Acidic Media, L Echeverry-Vargas and LM Ocampo-Carmona and L Gutiérrez, MINERALS, 14, 711 (2024). (DOI: 10.3390/min14070711) (abstract)
Thermal transport and topological analyses of the heat-carrying modes and their relevant local structures in variously dense amorphous alumina, T Shiga and E Minamitani and Y Yamashita and T Yagi and N Taketoshi and Y Shigesato and M Kashiwagi, APPLIED PHYSICS LETTERS, 125, 012201 (2024). (DOI: 10.1063/5.0200729) (abstract)
Scaling, fractal, and Hurst effects in spontaneous violations of entropy inequality in granular Couette systems, Z Wolfgram and M Ostoja-Starzewski, PHYSICS OF FLUIDS, 36, 073344 (2024). (DOI: 10.1063/5.0219367) (abstract)
Effects of dynamic wetting and liquid-solid slip on self-propelled nanodrops in tapered nanochannels, YX Zhang and CX Zhao, PHYSICS OF FLUIDS, 36, 072018 (2024). (DOI: 10.1063/5.0217624) (abstract)
Properties of radiation defects and threshold energy of displacement in zirconium hydride obtained by new deep-learning potential, X Wang and M Tang and MX Jiang and YC Chen and ZX Liu and HQ Deng, CHINESE PHYSICS B, 33, 076103 (2024). (DOI: 10.1088/1674-1056/ad362b) (abstract)
A comprehensive review of molecular dynamics simulation on the replacement characteristics and mechanism of CO2-CH4 hydrate in porous media systems, XM Zhang and TT Huang and T Shan and Q Yuan and JP Li and QB Wu and P Zhang, GREENHOUSE GASES-SCIENCE AND TECHNOLOGY, 14, 695-710 (2024). (DOI: 10.1002/ghg.2292) (abstract)
Co-pyrolysis of subbituminous coal and lignin at isothermal and non- isothermal conditions: A ReaxFF molecular dynamics simulation, Z Sun and KJ Li and YS Bu and Z Liang and WM Zhan and CH Jiang and JL Zhang, JOURNAL OF THE ENERGY INSTITUTE, 116, 101717 (2024). (DOI: 10.1016/j.joei.2024.101717) (abstract)
Property-guided generation of complex polymer topologies using variational autoencoders, SL Jiang and AB Dieng and MA Webb, NPJ COMPUTATIONAL MATERIALS, 10, 139 (2024). (DOI: 10.1038/s41524-024-01328-0) (abstract)
Detection of helical water flows in sub-nanometer channels, P Zelenovskii and M Soares and C Bornes and I Marin-Montesinos and M Sardo and S Kopyl and A Kholkin and L Mafra and F Figueiredo, NATURE COMMUNICATIONS, 15, 5516 (2024). (DOI: 10.1038/s41467-024-49878-7) (abstract)
Molecular Dynamics Study of Adsorption and Wetting of Mixtures of Simple Fluids on Planar Walls, D Fertig and H Hasse and S Stephan, JOURNAL OF PHYSICAL CHEMISTRY C (2024). (DOI: 10.1021/acs.jpcc.4c01765) (abstract)
Vibrational Spectra Simulations in Amino Acid-Based Imidazolium Ionic Liquids, WB Dong and J Blasius and ZJ Fan and L Wylie, JOURNAL OF PHYSICAL CHEMISTRY B (2024). (DOI: 10.1021/acs.jpcb.4c02555) (abstract)
Transforming an Ionic Conductor into an Electronic Conductor via Crystallization: In Situ Evolution of Transference Numbers and Structure in (La,Sr)(Ga,Fe)O3-x Perovskite Thin Films, HB Buckner and J Simpson- Gomez and A Bonkowski and K Ruebartsch and H Zhou and RA De Souza and NH Perry, ADVANCED FUNCTIONAL MATERIALS, 34 (2024). (DOI: 10.1002/adfm.202401854) (abstract)
Fracture of the C15 CaAl2 Laves phase at small length scales, JP Best and A Kanjilal and A Ghafarollahi and U Rehman and CH Tian and H Bishara and MK Bhat and L Christiansen and E Bitzek and F Stein and G Dehm, JOURNAL OF MATERIALS SCIENCE, 59, 12677-12694 (2024). (DOI: 10.1007/s10853-024-09887-9) (abstract)
Unraveling the effects of geometrical parameters on dynamic impact responses of graphene reinforced polymer nanocomposites using coarse- grained molecular dynamics simulations, JZ Cui and FL Zeng and DH Wei and YS Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 19266-19281 (2024). (DOI: 10.1039/d4cp01242a) (abstract)
Understanding oxide ion transport in cation-ordered yttria-stabilized zirconia, S Madhual and PP Kumar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 19992-19999 (2024). (DOI: 10.1039/d4cp00934g) (abstract)
Partial melting nature of phase-change memory Ge-Sb-Te superlattice uncovered by large-scale machine learning interatomic potential molecular dynamics, BQ Wang and TY Zhao and HR Ding and YT Liu and NK Chen and M Niu and XD Li and M Xu and HB Sun and SB Zhang and XB Li, ACTA MATERIALIA, 276, 120123 (2024). (DOI: 10.1016/j.actamat.2024.120123) (abstract)
Probing phase transformation and dislocation evolution in high-entropy alloy under cyclic loadings, JC Zhang and M Zhang and L Deng and JS Jin and P Gong and XF Tang and XY Wang, MATERIALS LETTERS, 371, 136940 (2024). (DOI: 10.1016/j.matlet.2024.136940) (abstract)
Displacement cascade and defect-driven simulations in V-Ti-Ta-Nb high- entropy alloy, RY Qiu and YC Chen and XC Liao and YK Dou and XF He and W Yang and WY Hu and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 599, 155259 (2024). (DOI: 10.1016/j.jnucmat.2024.155259) (abstract)
Effective direct steam regeneration of bis-iminoguanidine solid sorbent used for carbon dioxide capture, GG Jang and GS Jung and PA Meyer and A Kasturi and D Stamberga and R Custelcean and C Tsouris, CHEMICAL ENGINEERING JOURNAL, 495, 153469 (2024). (DOI: 10.1016/j.cej.2024.153469) (abstract)
Disorder-dominated and scattering-dominated thermal transport in clathrate hydrates, IR Panneerselvam and HR Cui and T Maranets and Y Wang, COMPUTATIONAL MATERIALS SCIENCE, 244, 113189 (2024). (DOI: 10.1016/j.commatsci.2024.113189) (abstract)
Pyrolysis and oxidation mechanisms of ethylene and ethanol blended fuel based on ReaxFF molecular dynamics simulation, L Song and CC Xu and J Ye and Y Zhang and B Chen and FC Hou and BC Chen and HL Su and J Sun, FUEL, 373, 132361 (2024). (DOI: 10.1016/j.fuel.2024.132361) (abstract)
Jumping behavior of water nanodroplets on a superhydrophobic surface in high Ohnesorge number (Oh) regime, EH Shopnil and MN Azad and J Emon and AKMM Morshed, COMPUTERS & FLUIDS, 280, 106344 (2024). (DOI: 10.1016/j.compfluid.2024.106344) (abstract)
Frictional mechanisms of hydrated montmorillonite under normal loading, PC Wei and YY Zheng and A Zaoui, COMPUTERS AND GEOTECHNICS, 173, 106568 (2024). (DOI: 10.1016/j.compgeo.2024.106568) (abstract)
Molecular dynamics simulations of anisotropic particles accelerated by neural-net predicted interactions, BR Argun and Y Fu and A Statt, JOURNAL OF CHEMICAL PHYSICS, 160, 244901 (2024). (DOI: 10.1063/5.0206636) (abstract)
A Comprehensive Multivariate Wind Speed Forecasting Model Utilizing Deep Learning Neural Networks, DL Wei and ZD Tian, ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING, 49, 16809-16828 (2024). (DOI: 10.1007/s13369-024-09203-2) (abstract)
Machine Learning Force Field-Aided Cluster Expansion Approach to Phase Diagram of Alloyed Materials, JZ Xie and XY Zhou and B Jin and H Jiang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 6207-6217 (2024). (DOI: 10.1021/acs.jctc.4c00463) (abstract)
Atomistic Insights into the Irradiation Resistance of Co-Free High Entropy Alloy FeMnNiCr, CH Wang and L Guo and R Li and Q Peng, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 37, 1657-1666 (2024). (DOI: 10.1007/s40195-024-01738-5) (abstract)
Nanorod Diffusion near the Solid-Liquid Interface with Varied Wall Nonuniformity, JB Yang and LJ Yang and RY Dong, LANGMUIR (2024). (DOI: 10.1021/acs.langmuir.4c01570) (abstract)
Proton Transport through Ice Nanoribbons, H Kyakuno and K Matsuda and K Ishizeki and T Yamamoto and Y Maniwa, JOURNAL OF PHYSICAL CHEMISTRY C (2024). (DOI: 10.1021/acs.jpcc.4c01093) (abstract)
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Investigating stacking variations in Li3InCl6 crystal structure and their influence on solid electrolyte properties, Y Kim and S Choi, ACTA MATERIALIA, 276, 120135 (2024). (DOI: 10.1016/j.actamat.2024.120135) (abstract)
The effects of nonionic surfactants on enhancing miscibility between oil and CO 2: A molecular dynamics study, WB Zhang and P Guo and N Jia and F Chen and H Liu and ZH Wang and XB Ge, JOURNAL OF MOLECULAR LIQUIDS, 408, 125076 (2024). (DOI: 10.1016/j.molliq.2024.125076) (abstract)
Interactions between edge dislocation and irradiation dislocation loop in BCC refractory high entropy alloys and the lattice distortion effect on irradiation hardening behavior, J Li and YX Zhu and L Zhao and S Liang and MS Huang and ZH Li, JOURNAL OF ALLOYS AND COMPOUNDS, 1002, 175286 (2024). (DOI: 10.1016/j.jallcom.2024.175286) (abstract)
Determination of characteristic lengths of fcc metals within anisotropic second strain molecular simulations, V Bagherpour and MR Delfani, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 107, 105377 (2024). (DOI: 10.1016/j.euromechsol.2024.105377) (abstract)
Mechanism of Antiferroelectricity in Polycrystalline ZrO2, R Ganser and PD Lomenzo and L Collins and BH Xu and LA Antunes and T Mikolajick and U Schroeder and A Kersch, ADVANCED FUNCTIONAL MATERIALS, 34 (2024). (DOI: 10.1002/adfm.202405513) (abstract)
Shaping sub-10 nm metallic nanogaps by laser shock-induced extreme plasticity, YL He and J Liu and J Wang and YW Hu, JOURNAL OF MANUFACTURING PROCESSES, 124, 805-817 (2024). (DOI: 10.1016/j.jmapro.2024.06.055) (abstract)
Unveiling the impact of atomic-scale defects and surface roughness on interfacial properties in hexagonal boron nitride, AK Verma and BB Sharma, SURFACES AND INTERFACES, 51, 104646 (2024). (DOI: 10.1016/j.surfin.2024.104646) (abstract)
Inverse design of crystals and quasicrystals in a non-additive binary mixture of hard disks, EA Bedolla-Montiel and JT Lange and APD Ortiz and M Dijkstra, JOURNAL OF CHEMICAL PHYSICS, 160, 244902 (2024). (DOI: 10.1063/5.0210034) (abstract)
Maintaining the 2D Structure of MXene via Self-Assembled Monolayers for Efficient Lubrication in High Humidity, KH Yu and JH Ren and WD Liao and B Hu and CN Bai and ZH Li and XK Zhang and M Chhattal and N Li and L Qiang, SMALL, 20 (2024). (DOI: 10.1002/smll.202402143) (abstract)
Insight into material behavior via surface free energy calculations for common energetic materials, J Brahmbhatt and S Chaudhuri, PROPELLANTS EXPLOSIVES PYROTECHNICS, 49 (2024). (DOI: 10.1002/prep.202300230) (abstract)
Nonlinear Effects of Hydrophobic Confinement on the Electronic Structure and Dielectric Response of Water, MFC Andrade and NR Aluru and TA Pham, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 6872-6879 (2024). (DOI: 10.1021/acs.jpclett.4c01242) (abstract)
LUNAR: Automated Input Generation and Analysis for Reactive LAMMPS Simulations, J Kemppainen and JR Gissinger and S Gowtham and GM Odegard, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64, 5108-5126 (2024). (DOI: 10.1021/acs.jcim.4c00730) (abstract)
Plasmonically Active Atomically Thin Titanium-Based Quasicrystals for Dopamine Sensing, N Mandal and AB Santos and A Chakraborty and S Sarkar and R Rao and NR Glavin and AK Roy and V Kochat and TP Yadav and NK Mukhopadhyay and DS Galvao and CF Woellner and CS Tiwary, ACS APPLIED NANO MATERIALS, 7, 15395-15405 (2024). (DOI: 10.1021/acsanm.4c02268) (abstract)
Z-Laminating Assembly of Graphene Nanoflakes for Super-Strong Membranes and Functional Coatings, ID Santos and P Tjarks and J Muthu and YC Lin and ZL Yen and PK Chand and R Raman and DT Nguyen and M Rouhani and YR Jeng and YP Hsieh and M Hofmann, ACS APPLIED NANO MATERIALS, 7, 14957-14963 (2024). (DOI: 10.1021/acsanm.4c00954) (abstract)
Molecular transport enhancement in pure metallic carbon nanotube porins, YH Li and ZW Li and RP Misra and CX Liang and AJ Gillen and S Zhao and J Abdullah and T Laurence and JA Fagan and N Aluru and D Blankschtein and A Noy, NATURE MATERIALS, 23 (2024). (DOI: 10.1038/s41563-024-01925-w) (abstract)
Physical, chemical and morphological evolution of incipient soot obtained from molecular dynamics simulation of acetylene pyrolysis, KM Mukut and A Ganguly and E Goudeli and GA Kelesidis and SP Roy, FUEL, 373, 132197 (2024). (DOI: 10.1016/j.fuel.2024.132197) (abstract)
Strength prediction and design of defective graphene based on machine learning approach, S Lin and GQ Zhang and KW Li and K Pang and YS Li and J Wan and HS Qin and YL Liu, EXTREME MECHANICS LETTERS, 70, 102191 (2024). (DOI: 10.1016/j.eml.2024.102191) (abstract)
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Porous silicate cement membrane: Unraveling the effect of triethanolamine on ice crystal changing, pore structure, and performance, D Yang and XJ Wang and KW Ge and HC Xu and YJ Huang and CJ Gao and XL Gao, CERAMICS INTERNATIONAL, 50, 30858-30868 (2024). (DOI: 10.1016/j.ceramint.2024.05.391) (abstract)
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Atomistic Insights into Carbon Dioxide Sequestration in Natural Gas Hydrates in the Presence of Mixture of Flue and Noble Gases, S Singh and M Sharma, ADVANCED THEORY AND SIMULATIONS, 7 (2024). (DOI: 10.1002/adts.202400341) (abstract)
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Machine Learning Force Field beyond the Limits of Classical and First- Principles Molecular Dynamics Simulations: The Case of Kaolinite Hydration, D Dell'Angelo and J Lainé and H Said and Y Foucaud and M Badawi, JOURNAL OF PHYSICAL CHEMISTRY C (2024). (DOI: 10.1021/acs.jpcc.4c03288) (abstract)
Classifying and Predicting the Thermal Expansion Properties of Metal- Organic Frameworks: A Data-Driven Approach, YF Yue and SA Mohamed and JW Jiang, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64, 4966-4979 (2024). (DOI: 10.1021/acs.jcim.4c00057) (abstract)
Probing the Atomic Erosion Wear Characteristics of TiC-Coated Fe in Oil and Gas Drilling Environments, L Tang and YH Liu and LG Liu and PH Xu and JW Xie, LANGMUIR, 40, 14173-14187 (2024). (DOI: 10.1021/acs.langmuir.4c01796) (abstract)
Evaluation of Sampling Algorithms Used for Bayesian Uncertainty Quantification of Molecular Dynamics Force Fields, AT Sose and T Gustke and FX Wang and G Anand and S Pasupuleti and A Savara and SA Deshmukh, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2024). (DOI: 10.1021/acs.jctc.4c00130) (abstract)
Elucidating Twinning Mechanisms in CdTe Homoepitaxial Film Growth from Machine Learning Force Field Molecular Dynamics Simulations, J Li and K Luo and Q An, CRYSTAL GROWTH & DESIGN, 24, 7484-7493 (2024). (DOI: 10.1021/acs.cgd.4c00680) (abstract)
Discovering dynamic laws from observations: The case of self-propelled, interacting colloids, M Ruiz-Garcia and GCM Barriuso and LC Alexander and DGAL Aarts and LM Ghiringhelli and C Valeriani, PHYSICAL REVIEW E, 109, 064611 (2024). (DOI: 10.1103/PhysRevE.109.064611) (abstract)
Monte Carlo simulations of W-Ta alloys under helium ion bombardment, XL Li and XQ Liu and X Zhang and JF Shen and SQ Liu and YH Xu and GJ Lei and H Li and ZL Cui and J Hu and YQ Zhu and HQ Zheng and SF Geng and XC Chen and HF Liu and XQ Wang and H Liu and J Cheng and CJ Tang, FUSION ENGINEERING AND DESIGN, 205, 114550 (2024). (DOI: 10.1016/j.fusengdes.2024.114550) (abstract)
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Data-driven discovery of novel metal organic frameworks with superior ammonia adsorption capacity, S Kim and JH Lee, MATERIALS TODAY ADVANCES, 23, 100510 (2024). (DOI: 10.1016/j.mtadv.2024.100510) (abstract)
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Buried interface molecular hybrid for inverted perovskite solar cells, SW Liu and JB Li and WS Xiao and R Chen and ZX Sun and Y Zhang and X Lei and SF Hu and M Kober-Czerny and JN Wang and FM Ren and QS Zhou and HS Raza and Y Gao and YT Ji and SB Li and H Li and LB Qiu and WC Huang and Y Zhao and BM Xu and ZH Liu and HJ Snaith and NG Park and W Chen, NATURE, 632, 536-+ (2024). (DOI: 10.1038/s41586-024-07723-3) (abstract)
What drives the heterogeneous interdiffusion in the Li-Si interfacial region of Si anodes: the Li flux or the Si flux?, FJ Fu and XX Wang and TP Hu and GB Zhou and FZ Dai and SZ Xu, NPJ COMPUTATIONAL MATERIALS, 10, 131 (2024). (DOI: 10.1038/s41524-024-01327-1) (abstract)
Machine learning-based epoxy resin property prediction, H Jang and D Ryu and W Lee and G Park and J Kim, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 9, 959-968 (2024). (DOI: 10.1039/d4me00060a) (abstract)
Modeling Impact of Regiodefects on the Electrocaloric Effect in Poly(VDF-co-TrFE) Copolymers, VI Sultanov and VV Atrazhev and DV Dmitriev, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 6376-6386 (2024). (DOI: 10.1021/acs.jpcb.4c00826) (abstract)
Catch fish optimization algorithm: a new human behavior algorithm for solving clustering problems, HM Jia and QX Wen and YH Wang and S Mirjalili, CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS, 27, 13295-13332 (2024). (DOI: 10.1007/s10586-024-04618-w) (abstract)
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Advancing tribological simulations of carbon-based lubricants with active learning and machine learning molecular dynamics, A Pacini and M Ferrario and S Loehle and MC Righi, EUROPEAN PHYSICAL JOURNAL PLUS, 139, 549 (2024). (DOI: 10.1140/epjp/s13360-024-05348-z) (abstract)
On The Thermal Conductivity of Conjugated Polymers for Thermoelectrics, X Rodríguez-Martínez and F Saiz and B Dörling and S Marina and JL Guo and K Xu and H Chen and J Martin and I McCulloch and R Rurali and JS Reparaz and M Campoy-Quiles, ADVANCED ENERGY MATERIALS, 14 (2024). (DOI: 10.1002/aenm.202401705) (abstract)
Tunable Thermal Conductivity of Two-Dimensional SiC Nanosheets by Grain Boundaries: Implications for the Thermo-Mechanical Sensor, L Huang and K Ren and GQ Zhang and J Wan and HP Zhang and G Zhang and HS Qin, ACS APPLIED NANO MATERIALS, 7, 15078-15085 (2024). (DOI: 10.1021/acsanm.4c01803) (abstract)
Hyperelasticity of blood clots: Bridging the gap between microscopic and continuum scales, N Filla and BK Gu and JX Hou and KA Song and H Li and N Liu and XQ Wang, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 190, 105750 (2024). (DOI: 10.1016/j.jmps.2024.105750) (abstract)
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Enhancing piezoelectric performance of CNTs through B and N substitution under combined mechanical loads: insights from MD simulations, N Luhadiya and S Kundalwal, NANOTECHNOLOGY, 35, 265707 (2024). (DOI: 10.1088/1361-6528/ad364a) (abstract)
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Improving Aqueous Zinc Ion Batteries with Alkali Metal Ions, MY Xue and XZ Ren and YY Zhang and J Liu and TY Yan, ACS APPLIED MATERIALS & INTERFACES, 16, 33559-33570 (2024). (DOI: 10.1021/acsami.4c05372) (abstract)
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Cuckoo search-artificial neural network aided the composition design in Al-Cr-Co-Fe-Ni high entropy alloys, L Qiao and JC Zhu, APPLIED SURFACE SCIENCE, 669, 160539 (2024). (DOI: 10.1016/j.apsusc.2024.160539) (abstract)
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Estimating water transport in carbon nanotubes: a critical review and inclusion of scale effects, KE Karim and M Barisik and C Bakli and B Kim, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 19069-19082 (2024). (DOI: 10.1039/d4cp01068j) (abstract)
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Nanoconfinement steers nonradical pathway transition in single atom fenton-like catalysis for improving oxidant utilization, Y Meng and YQ Liu and C Wang and Y Si and YJ Wang and WQ Xia and T Liu and X Cao and ZY Guo and JJ Chen and WW Li, NATURE COMMUNICATIONS, 15, 5314 (2024). (DOI: 10.1038/s41467-024-49605-2) (abstract)
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A first step towards understanding thermomechanical behavior of the Nb- Cr system through interatomic potential development and molecular dynamics simulations, LA Heaton and AJ Samin, SCIENTIFIC REPORTS, 14, 14408 (2024). (DOI: 10.1038/s41598-024-64920-w) (abstract)
Understanding anti-corrosion mechanisms of the 2,6-dithiopurine (DTP) inhibitor molecule on iron surfaces, Q Zheng and CY Liang and JY Jiang and SF Li, JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 12, 113176 (2024). (DOI: 10.1016/j.jece.2024.113176) (abstract)
Computational analysis of the simultaneous application of ultrasound and electric fields in a lipid bilayer, WA Müller and JR Sarkis and LDF Marczak and AR Muniz, BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 1866, 184364 (2024). (DOI: 10.1016/j.bbamem.2024.184364) (abstract)
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On the grain size effects of the spallation in Pb by quasi-coarse- grained molecular dynamics, HJ Wang and R Li and YB Gao and YF Huang and SF Xiao and XF Li and K Wang, JOURNAL OF APPLIED PHYSICS, 135, 235104 (2024). (DOI: 10.1063/5.0207473) (abstract)
Helium aggregation and surface morphology near grain boundaries in plasma-facing tungsten, KD Hammond and D Maroudas and BD Wirth, JOURNAL OF APPLIED PHYSICS, 135, 235103 (2024). (DOI: 10.1063/5.0200464) (abstract)
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Time-Resolved X-ray Emission Spectroscopy and Resonant Inelastic X-ray Scattering Spectroscopy of Laser Irradiated Carbon, EJ Riffe and F Bernal and C Kamal and H Mizuno and RK Lindsey and S Hamel and SL Raj and CJ Hull and S Kwon and SH Park and JK Cooper and FP Yang and YS Liu and JH Guo and D Nordlund and WS Drisdell and MW Zuerch and HD Whitley and M Odelius and CP Schwartz and RJ Saykally, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 6422-6433 (2024). (DOI: 10.1021/acs.jpcb.4c02862) (abstract)
Exploring potential energy surfaces to reach saddle points above convex regions, M Gunde and A Jay and M Poberznik and N Salles and N Richard and G Landa and N Mousseau and L Martin-Samos and A Hemeryck, JOURNAL OF CHEMICAL PHYSICS, 160, 232501 (2024). (DOI: 10.1063/5.0210097) (abstract)
Computational chemistry analysis of passive layer formation and breakdown mechanisms in ferritic stainless steels, V Jamebozorgi and K Rasim and C Schröder, CORROSION SCIENCE, 235, 112194 (2024). (DOI: 10.1016/j.corsci.2024.112194) (abstract)
Composition-Structure-Property links in rocksalt AgMnGeSbTe high- entropy alloys: Insights from experiments and deep learning potential atomic simulations, CH Lin and SP Ju and WZ Wang and PY Yeh, COMPUTATIONAL MATERIALS SCIENCE, 244, 113160 (2024). (DOI: 10.1016/j.commatsci.2024.113160) (abstract)
Effects of temperature and CO2 concentration on the early stage nucleation of calcium carbonate by reactive molecular dynamics simulations, L Qin and JY Yang and JW Bao and G Sant and S Wang and P Zhang and XJ Gao and H Wang and Q Yu and DT Niu and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 160, 234501 (2024). (DOI: 10.1063/5.0213151) (abstract)
Superlubricity from mechanochemically activated aromatic molecules of natural origin: A new concept for green lubrication, Y Long and A Pacini and M Ferrario and N Van Tran and S Peeters and B Thiebaut and S Loehle and JM Martin and MC Righi and MID Bouchet, CARBON, 228, 119365 (2024). (DOI: 10.1016/j.carbon.2024.119365) (abstract)
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Molecular dynamics simulation for nanometric cutting of NiTi shape memory alloys at elevated temperatures, BL Chen and ZP Wu and CL Liu and JG Zhang and X Chen and JF Xiao and JF Xu, JOURNAL OF MANUFACTURING PROCESSES, 124, 581-589 (2024). (DOI: 10.1016/j.jmapro.2024.06.031) (abstract)
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Formation mechanism and mechanical behavior of gradient nanograin structure in directional solidified Ti3Al alloy: Atomic-scale study, PF Zou and C Li and ZY Hou and JY Sun and QH Gao and KF Li and Z Wang and KJ Dong, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 34, 1507-1519 (2024). (DOI: 10.1016/S1003-6326(24)66487-3) (abstract)
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Tuning the Thermal Conductivity of Silicon Phononic Crystals via Defect Motifs: Implications for Thermoelectric Devices and Photovoltaics, HD Oliveira and ZY Fan and A Harju and LFC Pereira, ACS APPLIED NANO MATERIALS, 8, 4364-4372 (2024). (DOI: 10.1021/acsanm.4c01875) (abstract)
Impact of random nanoscale roughness on gas-scattering dynamics, YC Chen and L Gibelli and MK Borg, PHYSICAL REVIEW E, 109, 065308 (2024). (DOI: 10.1103/PhysRevE.109.065308) (abstract)
Machine-Learning-Based Interatomic Potentials for Group IIB to VIA Semiconductors: Toward a Universal Model, JC Liu and XC Zhang and T Chen and YZ Zhang and D Zhang and LF Zhang and MH Chen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2024). (DOI: 10.1021/acs.jctc.3c01320) (abstract)
Migration mechanism of sessile like (c plus a) pyramidal edge- dislocations dissociated along the basal plane of magnesium, R Matsumoto and ST Oyinbo and D Matsunaka, SCRIPTA MATERIALIA, 252, 116235 (2024). (DOI: 10.1016/j.scriptamat.2024.116235) (abstract)
Investigation of the properties of layered perovskite materials with varying constituent elements as SOFC cathodes, SH Woo and S Baek and Y Kim, MATERIALS LETTERS, 370, 136868 (2024). (DOI: 10.1016/j.matlet.2024.136868) (abstract)
Deep-level defects induced by implantations of Si and Mg ions into undoped epitaxial GaN, P Kaminski and A Turos and R Kozlowski and K Stefanska-Skrobas and J Zelazko and E Grzanka, SCIENTIFIC REPORTS, 14, 14272 (2024). (DOI: 10.1038/s41598-024-65142-w) (abstract)
Theory of mechanical exfoliation of van der Waals bonded layered materials, HY Sun and O Sahin and A Javey and JW Ager and DC Chrzan, PHYSICAL REVIEW MATERIALS, 8, 064003 (2024). (DOI: 10.1103/PhysRevMaterials.8.064003) (abstract)
Interplay between dislocation type and local structure in dislocation- twin boundary reactions in Cu, K Dang and A Mishra and S Suresh and N Mathew and EM Kober and S Fensin, PHYSICAL REVIEW MATERIALS, 8, 063604 (2024). (DOI: 10.1103/PhysRevMaterials.8.063604) (abstract)
Ultimate compressive strength and severe plastic deformation of equilibrated single-crystalline copper nanoparticles, Z Liang and NT Magar and RK Koju and I Chesser and J Zimmerman and Y Mishin and E Rabkin, ACTA MATERIALIA, 276, 120101 (2024). (DOI: 10.1016/j.actamat.2024.120101) (abstract)
Effect of CO2 on the water slip flow at silica surfaces for nanometer slit pores of talc, JQ Jin and P Asai and XM Wang and V Atluri and JD Miller and M Deo, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 698, 134570 (2024). (DOI: 10.1016/j.colsurfa.2024.134570) (abstract)
Ice-Unfrozen Water on Montmorillonite Surface: a Molecular Dynamics Study, PC Wei and YY Zheng and ZU Ali and W Ma and ZF Ren, GEOMECHANICS FOR ENERGY AND THE ENVIRONMENT, 39, 100569 (2024). (DOI: 10.1016/j.gete.2024.100569) (abstract)
Study on flammability limit and combustion reactions behaviors of R744/ R152a environmentally friendly mixed working fluid by experiments and molecular dynamic simulation, XY Wang and H Tian and GQ Shu and Z Yang, ENERGY, 304, 131985 (2024). (DOI: 10.1016/j.energy.2024.131985) (abstract)
ScaleLat: A chemical structure matching algorithm for mapping atomic structure of multi-phase system and high entropy alloys, N Li and HL Liu and ST Li and JM Guo and QW Li and FJ Shi and YF Li and B Xiao, COMPUTER PHYSICS COMMUNICATIONS, 303, 109265 (2024). (DOI: 10.1016/j.cpc.2024.109265) (abstract)
High-Entropy Alloy Array via Liquid Metal Nanoreactor, JJ Liang and SR Chen and ER Ni and J Tang and GH Cao and HL Wang and ZY Li and MQ Zeng and L Fu, ADVANCED MATERIALS, 36 (2024). (DOI: 10.1002/adma.202403865) (abstract)
Segregation on small rubble bodies due to impact-induced seismic shaking, S Ghosh and I Sharma and D Dhingra, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 480, 20230715 (2024). (DOI: 10.1098/rspa.2023.0715) (abstract)
Internal Structure of Incipient Soot from Acetylene Pyrolysis Obtained via Molecular Dynamics Simulations, KM Mukut and A Ganguly and E Goudeli and GA Kelesidis and SP Roy, JOURNAL OF PHYSICAL CHEMISTRY A, 128, 5175-5187 (2024). (DOI: 10.1021/acs.jpca.4c01548) (abstract)
Experimental and modeling study on irradiation effect of A508-III steel, PD Lin and JF Nie and WD Cui and L He and SG Cui and LX Xiang and YP Lu and GY Xiao, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 277, 109371 (2024). (DOI: 10.1016/j.ijmecsci.2024.109371) (abstract)
Investigation of the effect of temperature and applied electric field on the aluminum-water reaction by ReaxFF molecular dynamics, P Wu and YN Sun and JQ Luo and AC Meng and YF Chen and N Wei and YC Liu, APPLIED SURFACE SCIENCE, 669, 160549 (2024). (DOI: 10.1016/j.apsusc.2024.160549) (abstract)
Reactive molecular dynamics simulations of the initial oxidation and passivation of Fe-Cr alloy steel, GJ Liu and MH Li and L Yang and C Liu and YS Zhang, CASE STUDIES IN CONSTRUCTION MATERIALS, 21, e03420 (2024). (DOI: 10.1016/j.cscm.2024.e03420) (abstract)
Simulation of calcium carbonate nucleation processes in confined C-S-H nanopores with different calcium-silicon ratios, J Yu and KR Wang and PX Yang and MM Li and BQ Dong and ZQ Jin and SX Hong and HY Ma, CONSTRUCTION AND BUILDING MATERIALS, 438, 137157 (2024). (DOI: 10.1016/j.conbuildmat.2024.137157) (abstract)
Physical mechanisms for dependence of temperature-induced phase transition and shape memory effect on grain size in nanocrystalline NiTi shape memory alloys, YQ Zhang and SY Jiang and P Lin and L Yang, JOURNAL OF ALLOYS AND COMPOUNDS, 1002, 175225 (2024). (DOI: 10.1016/j.jallcom.2024.175225) (abstract)
High-temperature semicrystalline/amorphous polymer blends exhibiting enhanced dielectric constant with high breakdown strength, WY Zhu and GC Rui and WC Lu and EL Briggs and J Bernholc and Q Zhang, NANO ENERGY, 128, 109898 (2024). (DOI: 10.1016/j.nanoen.2024.109898) (abstract)
Modulating ion coordination environment for improved Li+/Mg2+ selectivity in mixed solutions, YY Shi and BW Zhang and TY Qian and XL Zhao and J Li and RM Li and CC Liu and ZJ Zuo and XW Yang, AICHE JOURNAL, 70 (2024). (DOI: 10.1002/aic.18505) (abstract)
Network Evolution Controlling Strain-Induced Damage and Self-Healing of Elastomers with Dynamic Bonds, YK Yin and S Mohanty and CB Cooper and ZN Bao and W Cai, MACROMOLECULES (2024). (DOI: 10.1021/acs.macromol.4c00409) (abstract)
Anomalous Diffuson and Locon-Dominated Wigner Multi-Channel Thermal Transport in Disordered and Shear-Aligned Polymers, ZL Cai and SC Lin and CY Zhao, MACROMOLECULES (2024). (DOI: 10.1021/acs.macromol.4c00230) (abstract)
Degradation of Anion Exchange Membranes by Cation Elimination: Impact on Water Uptake, Nanostructure, and Ionic Mobility, S Erimban and IJ Bombau and JJ Karnes and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 11033-11045 (2024). (DOI: 10.1021/acs.jpcc.4c02639) (abstract)
Stabilization of Apolar Nanoparticle Dispersions by Molecular Additives, TV Knapp and MR Hasan and BJ Niebuur and A Widmer-Cooper and T Kraus, LANGMUIR, 40, 13527-13537 (2024). (DOI: 10.1021/acs.langmuir.4c00996) (abstract)
Thermal transport properties of gas-filled silica aerogels, SH Xu and JR Song, RSC ADVANCES, 14, 20210-20219 (2024). (DOI: 10.1039/d4ra03706e) (abstract)
Accessing versatile tensile ductility of amorphous materials by fractal nanoarchitecture design, YC Hu and HY Bai and WH Wang, ACTA MATERIALIA, 276, 120100 (2024). (DOI: 10.1016/j.actamat.2024.120100) (abstract)
Probing the modulation in facilitated diffusion guided by DNA-protein interactions in target search processes, D Thonnekottu and D Chatterjee, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 20296-20309 (2024). (DOI: 10.1039/d4cp01580k) (abstract)
Pt Schwarz crystals stabilized by minimal-surface grain boundaries and twins at the grain size limit, HL Fu and X Zhou and ZP Gao and ZH Jin and XY Li and K Lu, ACTA MATERIALIA, 276, 120007 (2024). (DOI: 10.1016/j.actamat.2024.120007) (abstract)
Rational Design of Molecularly Imprinted Polymers for Curcuminoids Binding: Computational and Experimental Approaches for the Selection of Functional Monomers, AM Muñoz and V Orozco and LM Hoyos and LF Giraldo and CA Pérez, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64, 5127-5139 (2024). (DOI: 10.1021/acs.jcim.4c00775) (abstract)
Effect of radiation defects on grain boundary evolution under shock loading, H Chang and YB Dong and W Setyawan and YN Cui and MS Yu and WX Ma and LT Sun and XL Wang and N Gao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 31, 698-707 (2024). (DOI: 10.1016/j.jmrt.2024.06.117) (abstract)
Subpore-mediated tunable water absorption in nanoparticle-based materials, MY Yang and L Guo and XH Wu and N Li and XH Li and N Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 231, 125811 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125811) (abstract)
Scalable I/O aggregation for asynchronous multi-level checkpointing, MJ Gossman and B Nicolae and JC Calhoun, FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE, 160, 420-432 (2024). (DOI: 10.1016/j.future.2024.06.003) (abstract)
Shear response and deformation mechanism of boron nitride nanosheets reinforced aluminum matrix composites, KZ Xu and JM Li and YQ Zhou and YH Gao and X Lei and FL Zhu, COMPOSITE STRUCTURES, 343, 118298 (2024). (DOI: 10.1016/j.compstruct.2024.118298) (abstract)
Structure-property relations of silicon oxycarbides studied using a machine learning interatomic potential, N Leimeroth and J Rohrer and K Albe, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 107, 6896-6910 (2024). (DOI: 10.1111/jace.19932) (abstract)
A Sunlight-Driven Self-Cleaning CuCo-MOF Composite Membrane for Highly Efficient Emulsion Separation and Water Purification, XT He and ZX Wu and JH Lu and JX Liu and BY Li and XH Liu and WQ Tao and Z Li, SMALL, 20 (2024). (DOI: 10.1002/smll.202402589) (abstract)
Impart of Heterogeneous Charge Polarization and Distribution on Friction at Water-Graphene Interfaces: a Density-Functional-Theory based Machine Learning Study, H Li and WL Guo and YF Guo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 6585-6591 (2024). (DOI: 10.1021/acs.jpclett.4c01274) (abstract)
Effective model of protein-mediated interactions in chromatin, F Borando and G Tiana, PHYSICAL REVIEW E, 109, 064406 (2024). (DOI: 10.1103/PhysRevE.109.064406) (abstract)
Polymer Thin Film Necking: Ductility from Entanglements and Plane Stress Condition, ST Zhang and ZQ Cao and XD Gu and T Ge, MACROMOLECULES (2024). (DOI: 10.1021/acs.macromol.4c00656) (abstract)
Precision Atomistic Structures of Actinium-/Radium-/Barium-Doped Lanthanide Nanoconstructs for Radiotherapeutic Applications, M Goswami and M Toro-González and J Moon and S Davern, ACS NANO, 18, 16577-16588 (2024). (DOI: 10.1021/acsnano.3c13213) (abstract)
Diffusion-Mediated Superelongation in Metal Nanorods, H Fang and YY Pan and BZ Wu and C Lu and WE Ouyang and Z Liu, PHYSICAL REVIEW LETTERS, 132, 256201 (2024). (DOI: 10.1103/PhysRevLett.132.256201) (abstract)
A rate-dependent cohesive zone model for dynamic crack growth in carbon nanotube reinforced polymers, R Yazdanparast and R Rafiee, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 300, 112932 (2024). (DOI: 10.1016/j.ijsolstr.2024.112932) (abstract)
Molecular dynamics simulation of carbon dioxide flow in kaolinite pores, ZG Sun and TF Yang and WY Jiang, FRONTIERS IN ENERGY RESEARCH, 12, 1402924 (2024). (DOI: 10.3389/fenrg.2024.1402924) (abstract)
Investigation of the chemical mechanism of pollutant formation in co- firing of ammonia and biomass lignin, ZH Xing and X Jiang and RF Cracknell, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 77, 126-137 (2024). (DOI: 10.1016/j.ijhydene.2024.06.171) (abstract)
All-atom modeling of methacrylate-based multi-modal chromatography resins for Langmuir constant prediction of peptides, T Ballweg and MD Liu and J Grimm and E Sedghamiz and W Wenzel and M Franzreb, JOURNAL OF CHROMATOGRAPHY A, 1730, 465089 (2024). (DOI: 10.1016/j.chroma.2024.465089) (abstract)
Elastic constants of graphane, graphyne, and graphdiyne, PV Polyakova and RT Murzaev and DS Lisovenko and JA Baimova, COMPUTATIONAL MATERIALS SCIENCE, 244, 113171 (2024). (DOI: 10.1016/j.commatsci.2024.113171) (abstract)
Revisiting the second Vassiliev (In)variant for polymer knots, AR Klotz and B Estabrooks, JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 57, 245002 (2024). (DOI: 10.1088/1751-8121/ad4d32) (abstract)
Carbon-based Flame Retardants for Polymers: A Bottom-up Review, GH Yeoh and IMD Cordeiro and W Wang and C Wang and ACY Yuen and TBY Chen and JB Vargas and GZ Mao and U Garbe and HT Chua, ADVANCED MATERIALS, 36 (2024). (DOI: 10.1002/adma.202403835) (abstract)
Exploring surface properties and premelting in crystals, AO Tipeev and AL Gurashkin and ED Zanotto, JOURNAL OF CHEMICAL PHYSICS, 160, 224705 (2024). (DOI: 10.1063/5.0210127) (abstract)
Contrasting Views of the Electric Double Layer in Electrochemical CO2 Reduction: Continuum Models vs Molecular Dynamics, E Johnson and S Haussener, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 10450-10464 (2024). (DOI: 10.1021/acs.jpcc.4c03469) (abstract)
GENESIS 2.1: High-Performance Molecular Dynamics Software for Enhanced Sampling and Free-Energy Calculations for Atomistic, Coarse-Grained, and Quantum Mechanics/Molecular Mechanics Models, J Jung and K Yagi and C Tan and H Oshima and T Mori and I Yu and Y Matsunaga and C Kobayashi and S Ito and DU La Torre and Y Sugita, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 6028-6048 (2024). (DOI: 10.1021/acs.jpcb.4c02096) (abstract)
Binding Site Programmable Self-Assembly of 3D Hierarchical DNA Origami Nanostructures, XF Wei and C Chen and AV Popov and M Bathe and R Hernandez, JOURNAL OF PHYSICAL CHEMISTRY A, 128, 4999-5008 (2024). (DOI: 10.1021/acs.jpca.4c02603) (abstract)
Influence of Biaxial Strain and Interfacial Layer Growth on Ferroelectric Wake-Up and Phase Transition Fields in ZrO2, BH Xu and R Ganser and KM Holsgrove and XT Wang and P Vishnumurthy and T Mikolajick and U Schroeder and A Kersch and PD Lomenzo, ACS APPLIED MATERIALS & INTERFACES, 16, 32533-32542 (2024). (DOI: 10.1021/acsami.4c06143) (abstract)
A simple and accurate method to determine fluid-crystal phase boundaries from direct coexistence simulations, F Smallenburg and G Del Monte and M de Jager and L Filion, JOURNAL OF CHEMICAL PHYSICS, 160, 224109 (2024). (DOI: 10.1063/5.0213535) (abstract)
A comparative study of polyethylene oxide (PEO) using different coarse- graining methods, SK Singh and D Pantano and A Prebe and A Soldera, JOURNAL OF CHEMICAL PHYSICS, 160, 224904 (2024). (DOI: 10.1063/5.0203496) (abstract)
Role of solid solution strengthening on shock wave compression of 111 copper crystals, IA Bryukhanov and D Chaikovskii, JOURNAL OF APPLIED PHYSICS, 135, 225902 (2024). (DOI: 10.1063/5.0203961) (abstract)
Solvent-Modulated Multiple Active Hydrogen Species in Furfural Hydrogenation, MH Dong and S Luan and YX Wu and B Zhang and Y Liu and HZ Liu and BX Han, ACS CATALYSIS, 14, 9785-9796 (2024). (DOI: 10.1021/acscatal.4c01364) (abstract)
Glassy dynamics in a liquid of anisotropic molecules: Bifurcation of relaxation spectrum, S Kumar and S Sarkar and B Bagchi, JOURNAL OF CHEMICAL PHYSICS, 160, 224501 (2024). (DOI: 10.1063/5.0210699) (abstract)
A comparative study of effects of methane and hydrogen on ammonia combustion in air via reactive molecular dynamics, J Wang and YS Hong and YQ Liu and FQ Huang and XY Wang and XZ Jiang and KH Luo, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 74, 459-467 (2024). (DOI: 10.1016/j.ijhydene.2024.06.083) (abstract)
Two-phase model for inverse Hall-Petch effect in nanocrystalline thin film: Atomistic simulation study, A Yadav and L Bajtosova and M Cieslar and J Fikar, ACTA MATERIALIA, 276, 120084 (2024). (DOI: 10.1016/j.actamat.2024.120084) (abstract)
Revealing the role of interlayer spacing in radioactive-ion sieving of functionalized graphene membranes, CK Mao and HY Shao and C Huang and L Chen and L Ma and YF Ren and MX Tu and HY Wang and JZ Gu and HJ Ma and G Xu, JOURNAL OF HAZARDOUS MATERIALS, 475, 134795 (2024). (DOI: 10.1016/j.jhazmat.2024.134795) (abstract)
Van der Waals heterojunctions comprising double/single-walled carbon nanotubes: Insights into heat flux and thermal rectification, N Wu and YG Liu and ZB Xing and S Wang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 231, 125847 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125847) (abstract)
APTES/Calcium silica hydrate nano-hybrid composites with enhanced mechanical properties, CA Orozco and E Duque-Redondo and XM Aretxabaleta and H Manzano and PJM Monteiro, CONSTRUCTION AND BUILDING MATERIALS, 438, 137087 (2024). (DOI: 10.1016/j.conbuildmat.2024.137087) (abstract)
Formation of solid electrolyte interphase in Li-ion batteries: Insights from temperature-accelerated ReaxFF molecular dynamics, JQ Gao and G Wang and KH Luo, APPLIED ENERGY, 371, 123708 (2024). (DOI: 10.1016/j.apenergy.2024.123708) (abstract)
Why sorption hysteresis in tobermorite is limited, T Honorio and F Benboudjema and S Asamoto, MICROPOROUS AND MESOPOROUS MATERIALS, 377, 113205 (2024). (DOI: 10.1016/j.micromeso.2024.113205) (abstract)
Structural pathways for ultrafast melting of optically excited thin polycrystalline Palladium films, J Antonowicz and A Olczak and K Sokolowski-Tinten and P Zalden and I Milov and P Dziegielewski and C Bressler and HN Chapman and M Chojnacki and P Dluzewski and A Rodriguez- Fernandez and K Fronc and WG Lda and K Georgarakis and AL Greer and I Jacyna and RWE van de Kruijs and RL Kaminski and D Khakhulin and D Klinger and KM Kosyl and K Kubicek and KP Migdal and R Minikayev and NT Panagiotopoulos and M Sikora and PH Sun and H Yousef and W Zajkowska- Pietrzak and VV Zhakhovsky and R Sobierajski, ACTA MATERIALIA, 276, 120043 (2024). (DOI: 10.1016/j.actamat.2024.120043) (abstract)
Probing structural superlubricity of two-dimensional water transport with atomic resolution, D Wu and ZP Zhao and B Lin and YZ Song and JJ Qi and J Jiang and ZF Yuan and BW Cheng and MZ Zhao and Y Tian and ZC Wang and MH Wu and K Bian and KH Liu and LM Xu and XC Zeng and EG Wang and Y Jiang, SCIENCE, 384, 1254-1259 (2024). (DOI: 10.1126/science.ado1544) (abstract)
Melting entropy of crystals determined by electron-beam-induced configurational disordering, DX Liu and JR Fu and O Elishav and M Sakakibara and K Yamanouchi and B Hirshberg and T Nakamuro and E Nakamura, SCIENCE, 384, 1212-1219 (2024). (DOI: 10.1126/science.adk3620) (abstract)
The physical basis for solvent flow in organic solvent nanofiltration, HQ Fan and JL He and M Heiranian and WY Pan and Y Li and M Elimelech, SCIENCE ADVANCES, 10, eado4332 (2024). (DOI: 10.1126/sciadv.ado4332) (abstract)
Topological Spectra and Entropy of Chromatin Loop Networks, A Bonato and M Chiang and D Corbett and S Kitaev and D Marenduzzo and A Morozov and E Orlandini, PHYSICAL REVIEW LETTERS, 132, 248403 (2024). (DOI: 10.1103/PhysRevLett.132.248403) (abstract)
Combinatorics and topological weights of chromatin loop networks, A Bonato and M Chiang and D Corbett and S Kitaev and D Marenduzzo and A Morozov and E Orlandini, PHYSICAL REVIEW E, 109, 064405 (2024). (DOI: 10.1103/PhysRevE.109.064405) (abstract)
Thermal boundary conductance and thermal conductivity strongly depend on nearby environment, KZ Adnan and TL Feng, PHYSICAL REVIEW B, 109, 245302 (2024). (DOI: 10.1103/PhysRevB.109.245302) (abstract)
Detailed Reaction Kinetics for Hydrocarbon Fuels: The Development and Application of the ReaxFFCHO-S22 Force Field for C/H/O Systems with Enhanced Accuracy, QQ Wang and Q He and B Xiao and D Zhai and YH Shen and Y Liu and WA Goddard, JOURNAL OF PHYSICAL CHEMISTRY A, 128, 5065-5076 (2024). (DOI: 10.1021/acs.jpca.4c01924) (abstract)
Enhancing Kokkos with OpenACC, P Valero-Lara and SY Lee and M Gonzalez-Tallada and J Denny and K Teranishi and JS Vetter, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 38, 409-426 (2024). (DOI: 10.1177/10943420241261987) (abstract)
Influence of oxygen distribution on the Li-ion conductivity in oxy- sulfide glasses - taking a closer look, R Zimmermanns and XL Luo and AL Hansen and M Sadowski and Q Fu and K Albe and S Indris and M Knapp and H Ehrenberg, DALTON TRANSACTIONS, 53 (2024). (DOI: 10.1039/d4dt01132e) (abstract)
Molecular dynamics simulation of bulk nano-oxygen-bubble fuel under high-pressure transport and sudden pressure drop process, JF Zhang and L Guo and WC Sun and NN Cai and YY Yan and H Wang and R Xuan and MQ Jiang, JOURNAL OF MOLECULAR LIQUIDS, 407, 125180 (2024). (DOI: 10.1016/j.molliq.2024.125180) (abstract)
Modelling anisotropic surface charge of kaolinite particles depending on pore water pH, Y Nakamichi and C O'Sullivan and P Tangney and S Angioletti-Uberti, COMPUTERS AND GEOTECHNICS, 173, 106505 (2024). (DOI: 10.1016/j.compgeo.2024.106505) (abstract)
Structural superlubricity at the interface of penta-BN2, H Wang and HY Zhang and XQ Zhang and TF Cao and JQ Shi and XL Fan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 18871-18880 (2024). (DOI: 10.1039/d4cp00619d) (abstract)
Loops are geometric catalysts for DNA integration, C Battaglia and D Michieletto, NUCLEIC ACIDS RESEARCH, 52, 8184-8192 (2024). (DOI: 10.1093/nar/gkae484) (abstract)
A Simple Generic Model of Elastin-Like Polypeptides with Proline Isomerization, YN Zhao and R Cortes-Huerto and D Mukherji, MACROMOLECULAR RAPID COMMUNICATIONS, 45 (2024). (DOI: 10.1002/marc.202400304) (abstract)
Conductive block copolymer elastomers and psychophysical thresholding for accurate haptic effects, R Blau and A Abdal and N Root and AX Chen and T Rafeedi and R Ramji and Y Qie and T Kim and A Navarro and J Chin and LL Becerra and SJ Edmunds and SM Russman and SA Dayeh and DP Fenning and R Rouw and DJ Lipomi, SCIENCE ROBOTICS, 9, eadk3925 (2024). (DOI: 10.1126/scirobotics.adk3925) (abstract)
Atomistic insights into friction and wear characteristics of M50 bearing steel: a molecular dynamics simulation study, YK Han and L Yang and XK Wei and H Wang and GR Fu, MOLECULAR SIMULATION, 50, 869-880 (2024). (DOI: 10.1080/08927022.2024.2361713) (abstract)
Quasi-Reaction Coarse-Grained Simulation: Unveiling the Mesoscale Interfacial Response of CSH/PVA Fiber, G Qiao and P Wang and DS Hou, ACS APPLIED MATERIALS & INTERFACES, 16, 32633-32648 (2024). (DOI: 10.1021/acsami.4c03994) (abstract)
Is the Molecular Weight Dependence of the Glass Transition Temperature Driven by a Chain End Effect?, WF Drayer and DS Simmons, MACROMOLECULES, 57, 5589-5597 (2024). (DOI: 10.1021/acs.macromol.4c00419) (abstract)
Role of densification in deformation behaviors of model metallic glasses under 3-D nanoindentation studied in molecular dynamics simulation, HD Liu and YF Shi and RE Youngman and LP Huang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 638, 123071 (2024). (DOI: 10.1016/j.jnoncrysol.2024.123071) (abstract)
Exploring ice Ic nucleation and structural relaxation in supercooled water, AO Tipeev and ED Zanotto, JOURNAL OF MOLECULAR LIQUIDS, 407, 125165 (2024). (DOI: 10.1016/j.molliq.2024.125165) (abstract)
Solubility of H2S-CH4 mixtures in calcium chloride solution: Insight from molecular dynamics simulations, F Liu and CS Han and LJ Yu and Y Wang and XQ Gao and K Yang and L Zhang, JOURNAL OF MOLECULAR LIQUIDS, 407, 125225 (2024). (DOI: 10.1016/j.molliq.2024.125225) (abstract)
Effect of the combination of antioxidant and dispersant in traction oils on their interaction and lubricating property, SF Xu and YF Yu and Z Wang and H Li and SL Li and JJ Lu and JQ Shi, TRIBOLOGY INTERNATIONAL, 198, 109844 (2024). (DOI: 10.1016/j.triboint.2024.109844) (abstract)
Mechanical and surface characteristics in laser-assisted machining of NiFeCr alloy: An atomic-scale understanding, DQ Doan and TBT Tran and DL Nguyen and V Nguyen, OPTICS AND LASER TECHNOLOGY, 179, 111297 (2024). (DOI: 10.1016/j.optlastec.2024.111297) (abstract)
Oxygen-dislocation interaction-mediated nanotwinned nanomartensites in ultra-strong and ductile titanium alloys, CL Zhang and XZ Li and SZ Li and JY Zhang and J Li and G Liu and J Sun, MATERIALS TODAY, 75, 85-96 (2024). (DOI: 10.1016/j.mattod.2024.04.003) (abstract)
Molecular dynamics study on thermophysical properties of K2CO3 molten salt-based SiO2 nanofluids using Buckingham potential framework, C Ji and XM Yang and YF Ma and H Chi and JF Xie, JOURNAL OF MOLECULAR LIQUIDS, 407, 125231 (2024). (DOI: 10.1016/j.molliq.2024.125231) (abstract)
Pseudo-twin boundary improves flow stress and cyclic stability of TiAl single crystal, YQ Zhu and M Yi and WL Guo, INTERNATIONAL JOURNAL OF PLASTICITY, 179, 104021 (2024). (DOI: 10.1016/j.ijplas.2024.104021) (abstract)
Cation-permselective membranes enabled by synergistic ion channels of crown ethers and anionic sites, YR Zhu and B Wu and Q Chen and GY Gao and XY Li and CX Jiang and RQ Fu and ZM Liu and L Ge and TW Xu, CHEMICAL ENGINEERING JOURNAL, 494, 152964 (2024). (DOI: 10.1016/j.cej.2024.152964) (abstract)
Colossal conductivity anisotropy in 3D metallic carbon films, GKW Koon and KZ Donato and A Carvalho and AD Bugallo and E Strupiechonski and RK Donato and AHC Neto, CARBON, 228, 119316 (2024). (DOI: 10.1016/j.carbon.2024.119316) (abstract)
Hydrogen purification in nitrogen-doped two-dimensional conjugated microporous polymers, QK Yin and MH Wang and HZ Cui and WR Zhai and CF Xia and BJ Wei and SX Wei and ZJ Wang and SY Liu and XQ Lu, APPLIED MATERIALS TODAY, 39, 102290 (2024). (DOI: 10.1016/j.apmt.2024.102290) (abstract)
Enhancing the reliability of Reverse Monte Carlo simulations of metallic glass structure by imposing strict constraints from partial pair correlation functions, XR Wei and ZC Lu and YB Zhang and JE Dong and Y Huang and HB Ke and FQ Meng and JK Zhao and BS Shang and D Ma, COMPUTATIONAL MATERIALS SCIENCE, 244, 113169 (2024). (DOI: 10.1016/j.commatsci.2024.113169) (abstract)
Viscosity calculation of bitumen system based on Debye-Stokes-Einstein (DSE) theory using an improved averaging strategy, Q Liu and RY Fang and JT Wu, FUEL, 372, 132129 (2024). (DOI: 10.1016/j.fuel.2024.132129) (abstract)
Effect of constrained conditions, crystallographic and geometric factors on deformation patterns in FCC single crystals. Molecular dynamics study, DV Lychagin and AY Nikonov and AI Dmitriev, COMPUTATIONAL MATERIALS SCIENCE, 244, 113170 (2024). (DOI: 10.1016/j.commatsci.2024.113170) (abstract)
Molecular Dynamics Simulation of Thermo-Kinetics of Tensile Deformation of α-Fe Single Crystal, ZW Bai and ZG Ding and AL Zhou and HY Hou and W Liu and F Liu, ACTA METALLURGICA SINICA, 60, 848-856 (2024). (DOI: 10.11900/0412.1961.2022.00606) (abstract)
Revealing local oxygen transport in ionomer films on multidimensional nanoscale catalysts in fuel cells, YM Zhou and LH Fan and JQ Wang and Q Du and K Jiao, JOURNAL OF MATERIALS CHEMISTRY A, 12, 16419-16426 (2024). (DOI: 10.1039/d4ta01633e) (abstract)
Remarkably high tensile strength and lattice thermal conductivity in wide band gap oxidized holey graphene C2O nanosheet, F Shojaei and QH Zhang and XY Zhuang and B Mortazavi, DISCOVER NANO, 19, 99 (2024). (DOI: 10.1186/s11671-024-04046-0) (abstract)
Roadmap toward Controlled Ion Beam-Induced Defects in 2D Materials, M Telkhozhayeva and O Girshevitz, ADVANCED FUNCTIONAL MATERIALS, 34 (2024). (DOI: 10.1002/adfm.202404615) (abstract)
Molecular dynamics study of the sonic horizon of microscopic Laval nozzles, H Ortmayer and RE Zillich, PHYSICAL REVIEW E, 109, 065104 (2024). (DOI: 10.1103/PhysRevE.109.065104) (abstract)
Critical Threshold for Bubble-like Nucleation during Pseudoboiling at Supercritical Pressures, M Dong and JL Xu and Y Wang, LANGMUIR, 40, 13276-13291 (2024). (DOI: 10.1021/acs.langmuir.4c01477) (abstract)
Sodium Triflate Water-in-Salt Electrolytes in Advanced Battery Applications: A First-Principles-Based Molecular Dynamics Study, M Rezaei and S Sakong and A Gross, ACS APPLIED MATERIALS & INTERFACES, 16, 32169-32188 (2024). (DOI: 10.1021/acsami.4c01449) (abstract)
Activity-induced stiffness, entanglement network and dynamic slowdown in unentangled semidilute polymer solutions, J Li and BK Zhang and ZY Wang, SOFT MATTER, 20, 5174-5182 (2024). (DOI: 10.1039/d4sm00341a) (abstract)
Thermal curing mechanisms and cross-linking network structure of a novel silicon-containing arylacetylene resin with 2,7-diethynylnaphthalene unit, H Li and L Yang and ZJ Sun and WH Zhu, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 131, 108811 (2024). (DOI: 10.1016/j.jmgm.2024.108811) (abstract)
Mechanical characteristics of die-wall friction on the compaction process of metal nano-powders, AR Khoei and R Sameti and Z Kazempour and AG Pourkermani, POWDER TECHNOLOGY, 444, 119987 (2024). (DOI: 10.1016/j.powtec.2024.119987) (abstract)
Influence of Sodium Hydroxide (NaOH) on Green and Fired Pellet Properties, SM Basha and MSS Ramesh and S Dwarapudi and S Misra and GS Mahobia and RK Sinha and G Vandana and I Paul, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 55, 2079-2096 (2024). (DOI: 10.1007/s11663-024-03147-6) (abstract)
Lattice-Disordered High-Entropy Alloy Engineered by Thermal Dezincification for Improved Catalytic Hydrogen Evolution Reaction, K Huang and X Cao and Y Lu and MZ Xiu and K Cui and BW Zhang and WC Shi and JY Xia and LM Woods and SY Zhu and Z Wang and CX Guo and CM Li and Z Liu and JS Wu and YZ Huang, ADVANCED MATERIALS, 36 (2024). (DOI: 10.1002/adma.202304867) (abstract)
Understanding the Role of Imide-Based Salts and Borate-Based Additives for Safe and High-Performance Glyoxal-Based Electrolytes in Ni-Rich NMC811 Cathodes for Li-Ion Batteries., M Klein and M Binder and M Kozelj and A Perini and T Gouveia and T Diemant and A Schür and S Brutti and E Bodo and D Bresser and JL Gómez-Urbano and A Balducci, SMALL, 20 (2024). (DOI: 10.1002/smll.202401610) (abstract)
Molecular dynamics simulation of the interaction of an Ar/CH4 plasma with a surface: Growth, structure, and sputtering of the deposited C:H films, GO Kandjani and P Brault and M Mikikian and A Michau and K Hassouni, PLASMA PROCESSES AND POLYMERS, 21 (2024). (DOI: 10.1002/ppap.202400084) (abstract)
Electro-mechanical factor affecting the Li+/Mg2+ selectivity performance of ion separation metal-organic frameworks, Y Lim and Y Kim and J Choi, JOURNAL OF MATERIALS CHEMISTRY A, 12, 16657-16666 (2024). (DOI: 10.1039/d4ta02280g) (abstract)
Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis, E Drigo and S Baroni and P Pegolo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 6152-6159 (2024). (DOI: 10.1021/acs.jctc.4c00124) (abstract)
Tuning Interfacial Water Friction through Moire Twist, CX Liang and NR Aluru, ACS NANO, 18, 16141-16150 (2024). (DOI: 10.1021/acsnano.4c00733) (abstract)
Enhanced Ionic Conductivity Through Crystallization of Li3PS4 Glass by Machine Learning Molecular Dynamics Simulations, K Shimizu and P Bahuguna and S Mori and A Hayashi and S Watanabe, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 10139-10145 (2024). (DOI: 10.1021/acs.jpcc.4c01076) (abstract)
Simultaneously enhancing erosion and compression resistance: designing AlCoCrFeNi high-entropy alloy strengthened Ag-based contacts, XY Xue and Z Wang and HL Nie and Z Yuan and J Wang and CH Xu and K Wen and CH Yu, RARE METALS, 43, 4476-4492 (2024). (DOI: 10.1007/s12598-024-02750-5) (abstract)
Unearthing the foundational role of anharmonicity in heat transport in glasses, A Fiorentino and E Drigo and S Baroni and P Pegolo, PHYSICAL REVIEW B, 109, 224202 (2024). (DOI: 10.1103/PhysRevB.109.224202) (abstract)
All-atom molecular dynamics simulation of solvent diffusion in an unentangled polystyrene film, J Tamnanloo and M Tsige, SOFT MATTER, 20, 5195-5202 (2024). (DOI: 10.1039/d4sm00641k) (abstract)
Two rhombic ice phases from aqueous salt solutions under graphene confinement, W Du and YJ Wang and JW Yang and JG Chen, PHYSICAL REVIEW E, 109, L062103 (2024). (DOI: 10.1103/PhysRevE.109.L062103) (abstract)
The influence of geometric boundary features on droplet wetting and directional motion, Y Sun and A Mahmood and D Liu and QY Wang and SQ Chen, JOURNAL OF MOLECULAR LIQUIDS, 407, 125194 (2024). (DOI: 10.1016/j.molliq.2024.125194) (abstract)
Probing the capability of the MOF-74(Ni)@GrO composite for CO2 adsorption and CO2/N2 separation: A combination of experimental and molecular dynamic simulation studies, T Ghanbari and MFA Patah and YH Wong and F Abnisa and WMAW Daud, FUEL, 372, 131837 (2024). (DOI: 10.1016/j.fuel.2024.131837) (abstract)
A mean field description of steady state isotropic structural superplastic deformation, KA Padmanabhan and SV Divinski, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 908, 146713 (2024). (DOI: 10.1016/j.msea.2024.146713) (abstract)
Adsorption behaviors and mechanisms of bilirubin onto charged amorphous carbon surface with and without water by a molecular dynamics simulation, YF Yu and H Li and J Wang and JJ Lu and W Zhang and SF Xu and JQ Shi, JOURNAL OF MOLECULAR LIQUIDS, 407, 125226 (2024). (DOI: 10.1016/j.molliq.2024.125226) (abstract)
Effect of the atomic structure of complexions on the active disconnection mode during shear-coupled grain boundary motion, S Pemma and R Janisch and G Dehm and T Brink, PHYSICAL REVIEW MATERIALS, 8, 063602 (2024). (DOI: 10.1103/PhysRevMaterials.8.063602) (abstract)
Geometrical and chemical effects of water diffusion in silicate gels: Molecular dynamics and random walk simulations, T Hatori and R Matsubara and Y Inagaki and K Ishida and T Ohkubo, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 107, 7770-7783 (2024). (DOI: 10.1111/jace.19935) (abstract)
A novel evolutionary status guided hyper-heuristic algorithm for continuous optimization, R Zhong and J Yu, CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS, 27, 12209-12238 (2024). (DOI: 10.1007/s10586-024-04593-2) (abstract)
Nonequilibrium molecular dynamics investigation on friction behavior of organic friction modifiers under dynamic load, PC Wei and P Gao and W Pu, JOURNAL OF MOLECULAR LIQUIDS, 407, 125195 (2024). (DOI: 10.1016/j.molliq.2024.125195) (abstract)
Structure and crystallization behavior of Na2O-ZrO2-SiO2-P2O5 glass for solid-state electrolyte separation, K Sakaeda and K Shinozaki and M Kitta and Y Kitagawa and S Sukenaga and T Honma, JOURNAL OF NON- CRYSTALLINE SOLIDS, 638, 123070 (2024). (DOI: 10.1016/j.jnoncrysol.2024.123070) (abstract)
A neural-network potential for aluminum, RF Akhmerov and II Piyanzina and OV Nedopekin and V Eyert, COMPUTATIONAL MATERIALS SCIENCE, 244, 113159 (2024). (DOI: 10.1016/j.commatsci.2024.113159) (abstract)
Morphological stability of multiple connected CSH sheets with a glue- like agent under aqueous conditions, JW Jia and A Zaoui and W Sekkal, CEMENT AND CONCRETE RESEARCH, 183, 107557 (2024). (DOI: 10.1016/j.cemconres.2024.107557) (abstract)
High-throughput composition screening of high-entropy rare-earth monosilicates for superior CMAS corrosion resistance up to 1873 K, P Wei and YW Liu and Y Liu and L Zhuang and HL Yu and YH Chu, CORROSION SCIENCE, 235, 112172 (2024). (DOI: 10.1016/j.corsci.2024.112172) (abstract)
Construction and application of deep learning potential for CaO under high pressure, XW Wang and ZJ Liu and JS Feng and MR Chen and L Li and XW Sun and FB Tian, COMPUTATIONAL MATERIALS SCIENCE, 244, 113154 (2024). (DOI: 10.1016/j.commatsci.2024.113154) (abstract)
New tetragonal phases of titanium under shock loading- Predicted by molecular dynamics and ab initio calculations, DD Jiang and JL Shao, SCRIPTA MATERIALIA, 251, 116223 (2024). (DOI: 10.1016/j.scriptamat.2024.116223) (abstract)
Investigating slurry infiltration in a coral reef limestone based on X-ray computed tomography and CFD-DEM numerical simulation, JH Bai and X Huang and Y Li and QH Lei, POWDER TECHNOLOGY, 443, 119972 (2024). (DOI: 10.1016/j.powtec.2024.119972) (abstract)
Calculation of contact angle via Young-Dupre equation with molecular dynamic simulation: Kaolinite as an example, YM Liu and YY Zheng and HJ Lin and PC Wei and QC Fan and GG Huang and D Meng, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 697, 134469 (2024). (DOI: 10.1016/j.colsurfa.2024.134469) (abstract)
Mechanism and regulation of thermal damage on picosecond laser modification dicing of SiC wafer, F Liu and J Xu and SY Yan and YB Zhou and Y Zhang, CHEMICAL ENGINEERING JOURNAL, 493, 152737 (2024). (DOI: 10.1016/j.cej.2024.152737) (abstract)
Tuning cross-plane thermal conductivity of multilayer graphene/h-BN vdW heterostructures via composition distribution, YZ Yang and J Ma and J Yang and N Wei and YY Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 231, 125808 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125808) (abstract)
Role of elastic phonon couplings in dictating the thermal transport across atomically sharp SiC/Si interfaces, QQ He and YX Xu and HD Wang and ZG Li and YG Zhou, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 204, 109182 (2024). (DOI: 10.1016/j.ijthermalsci.2024.109182) (abstract)
Thermal conductivity of crystalline Ge2Sb2Te5: lattice contribution and size effects in the cubic phase quantified by approach-to-equilibrium molecular dynamics, I Bel-Hadj and M Guerboub and A Lambrecht and G Ori and C Massobrio and E Martin, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 57, 235303 (2024). (DOI: 10.1088/1361-6463/ad316b) (abstract)
How boundary interactions dominate emergent driving of inertial passive probes in active matter, J Shea and GR Jung and F Schmid, JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 57, 235006 (2024). (DOI: 10.1088/1751-8121/ad4ad7) (abstract)
A machine learning methodology for investigating the liquid-liquid transition of hydrogen under high-pressure, S Li and CG Zhang and XL Wang and Z Zeng, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 35 (2024). (DOI: 10.1142/S0129183124501523) (abstract)
Temperature effect on tension formation in styrene-divinylbenzene copolymers, AV Bykov and GN Demidenko and AA Stepacheva and ME Markova, POLYMER INTERNATIONAL, 73, 852-863 (2024). (DOI: 10.1002/pi.6669) (abstract)
First Order Methods for Geometric Optimization of Crystals: Experimental Analysis, A Tsili and MS Dyer and VV Gusev and P Krysta and R Savani, ADVANCED THEORY AND SIMULATIONS, 7 (2024). (DOI: 10.1002/adts.202400124) (abstract)
Phase separation dynamics in a symmetric binary mixture of ultrasoft particles, T Biswas and G Kahl and GP Shrivastav, JOURNAL OF CHEMICAL PHYSICS, 160, 214901 (2024). (DOI: 10.1063/5.0209814) (abstract)
Thermophysical properties and unexpected viscosity of liquid (U, Zr): An atomistic investigation, J Tranchida and F Nicaud and BW Beeler and E Bourasseau, JOURNAL OF CHEMICAL PHYSICS, 160, 214507 (2024). (DOI: 10.1063/5.0203177) (abstract)
Facile fabrication of fluorine-free photo-thermal super-hydrophobic coating with hierarchical structure for efficient anti-icing and de- icing applications, XT He and XH Liu and JH Lu and HC Liu and ZX Wu and H Xu and WQ Tao and Z Li, PROGRESS IN ORGANIC COATINGS, 194, 108543 (2024). (DOI: 10.1016/j.porgcoat.2024.108543) (abstract)
Temperature-dependence of beam-driven dynamics in graphene-fullerene sandwiches, KR Strobel and M Schlegel and M Jain and S Kretschmer and AV Krasheninnikov and JC Meyer, MICRON, 184, 103666 (2024). (DOI: 10.1016/j.micron.2024.103666) (abstract)
Room-temperature pressure-induced phase separation in glassy alloys, DV Louzguine-Luzgin and RV Belosludov and MI Ojovan, MATERIALS TODAY COMMUNICATIONS, 40, 109453 (2024). (DOI: 10.1016/j.mtcomm.2024.109453) (abstract)
Enhancing the irradiation resistance of L12 intermetallics by incorporating multiple principal elements through computational modeling, SS Huang and YX Xiong and SH Ma and J Zhang and HJ Fu and B Xu and JJ Kai and SJ Zhao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 30, 9274-9284 (2024). (DOI: 10.1016/j.jmrt.2024.06.016) (abstract)
Hydrogen isotope population near dislocations in zirconium from molecular dynamics, ME Foster and XW Zhou, HELIYON, 10, e32365 (2024). (DOI: 10.1016/j.heliyon.2024.e32365) (abstract)
A deformation twin mediated sliding-opening zig-zag fracture mechanism in multi-principal element alloys, Q Zhu and Z Li and SY Wei and YK Zhao and U Ramamurty and JW Wang and HJ Gao, ACTA MATERIALIA, 275, 120073 (2024). (DOI: 10.1016/j.actamat.2024.120073) (abstract)
Molecular dynamic modeling and analysis of the sintering behaviors of GDC modified BSCF nanorods for rSOC oxygen electrode, C Yang and XY Li and R Guo and Y Zhang and WZ Gao and JT Wang, MATERIALS CHEMISTRY AND PHYSICS, 322, 129508 (2024). (DOI: 10.1016/j.matchemphys.2024.129508) (abstract)
Phase transformation behavior and mechanical properties of NiTi shape memory alloys fabricated by directed laser deposition, GY Ma and Y Hu and L Zhang and TD Di and XR Yan and FY Niu and DJ Wu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 908, 146693 (2024). (DOI: 10.1016/j.msea.2024.146693) (abstract)
Latent-to-sensible heat conversion kinetics during nanoparticle coalescence, A Ojha and T Tamadate and CJ Jr Hoga, JOURNAL OF CHEMICAL PHYSICS, 160, 214305 (2024). (DOI: 10.1063/5.0206634) (abstract)
Plugin-based interoperability and ecosystem management for the MolSSI Driver Interface Project, TA Barnes and S Ellis and J Chen and SJ Plimpton and JA Nash, JOURNAL OF CHEMICAL PHYSICS, 160, 214114 (2024). (DOI: 10.1063/5.0214279) (abstract)
Interplay between an Absorbing Phase Transition and Synchronization in a Driven Granular System, R Maire and A Plati and M Stockinger and E Trizac and F Smallenburg and G Foffi, PHYSICAL REVIEW LETTERS, 132, 238202 (2024). (DOI: 10.1103/PhysRevLett.132.238202) (abstract)
The incompressibility assumption and piezoresistivity in stretchable conductive composites, L Ritchie and E Pahl and IA Anderson, JOURNAL OF APPLIED POLYMER SCIENCE, 141 (2024). (DOI: 10.1002/app.55855) (abstract)
Confinement Effects on Proton Transfer in TiO2 Nanopores from Machine Learning Potential Molecular Dynamics Simulations, H Kwon and MFC Andrade and S Ardo and DV Esposito and TA Pham and T Ogitsu, ACS APPLIED MATERIALS & INTERFACES, 16, 31687-31695 (2024). (DOI: 10.1021/acsami.4c02339) (abstract)
Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment, AV Solov'yov and AV Verkhovtsev and NJ Mason and RA Amos and I Bald and G Baldacchino and B Dromey and M Falk and J Fedor and L Gerhards and M Hausmann and G Hildenbrand and M Hrabovsky and S Kadlec and J Kocisek and F Lépine and SY Ming and A Nisbet and K Ricketts and L Sala and T Schlathölter and AEH Wheatley and IA Solov'yov, CHEMICAL REVIEWS (2024). (DOI: 10.1021/acs.chemrev.3c00902) (abstract)
Probing the microstructure and deformation mechanism of an FeCoCrNiAl0.5 high entropy alloy during nanoscratching: a combined atomistic and physical model study, Y Zhang and WF Yang and J Peng and AD Wang and WJ Fan and J Li, RSC ADVANCES, 14, 18258-18270 (2024). (DOI: 10.1039/d4ra02422b) (abstract)
Vertebrate centromeres in mitosis are functionally bipartite structures stabilized by cohesin, C Sacristan and K Samejima and LA Ruiz and M Deb and MLA Lambers and A Buckle and CA Brackley and D Robertson and T Hori and S Webb and R Kiewisz and T Bepler and E van Kwawegen and P Risteski and K Vukusic and IM Tolic and T Müller-Reichert and T Fukagawa and N Gilbert and D Marenduzzo and WC Earnshaw and GJPL Kops, CELL, 187 (2024). (DOI: 10.1016/j.cell.2024.04.014) (abstract)
Entropic timescales of dynamic heterogeneity in supercooled liquid, V Vaibhav and S Dutta, PHYSICAL REVIEW E, 109, L062102 (2024). (DOI: 10.1103/PhysRevE.109.L062102) (abstract)
Comment on 'Pseudo hard-sphere viscosities from equilibrium molecular dynamics', F Smallenburg, JOURNAL OF PHYSICS-CONDENSED MATTER, 36, 228001 (2024). (DOI: 10.1088/1361-648X/ad1f8b) (abstract)
Mechanical properties of bilayer WS2 and Graphene-WS2 Hybrid composites by molecular dynamics simulations, F Wu and HF Tan and M Palummo and L Camilli, JOURNAL OF PHYSICS-CONDENSED MATTER, 36, 225301 (2024). (DOI: 10.1088/1361-648X/ad2886) (abstract)
Atomistic simulation on the transformation behaviour of structural units at Σ27 tilt grain boundary, K Wang and LC Xu and WG Zhang and JQ Xu and YS Xu, MOLECULAR SIMULATION, 50, 821-835 (2024). (DOI: 10.1080/08927022.2024.2358866) (abstract)
Phase Transition in Silicon from Machine Learning Informed Metadynamics, M Bhullar and ZH Bai and A Akinpelu and YS Yao, CHEMPHYSCHEM, 25 (2024). (DOI: 10.1002/cphc.202400090) (abstract)
Easily porting material point methods codes to GPU, E Buckland and VP Nguyen and A de Vaucorbeil, COMPUTATIONAL PARTICLE MECHANICS, 11, 2127-2142 (2024). (DOI: 10.1007/s40571-024-00768-1) (abstract)
Friction between Strongly Compressed Polymer Brushes, Q Liao, CHINESE JOURNAL OF POLYMER SCIENCE, 42, 1368-1374 (2024). (DOI: 10.1007/s10118-024-3151-3) (abstract)
Atomic scale investigation of interfacial damage initiation in SnPb alloy: structural stability and defect-interface interactions, RS Xing and CW Wang and W Jiang and YX Zhu and KN Han and X Liu and CT Hou, JOURNAL OF MATERIALS SCIENCE, 59, 11393-11404 (2024). (DOI: 10.1007/s10853-024-09829-5) (abstract)
DNA-silica nanolattices as mechanical metamaterials, J Kulikowski and S Wang and Z Aitken and J Grimm and BS Gao and MM Wang and D Doan and AC Lee and LY Shen and W Huang and A Devaraj and YW Zhang and YG Ke and XW Gu, MATTER, 7 (2024). (DOI: 10.1016/j.matt.2024.03.020) (abstract)
Atomistic insights into argon clusters and nucleation dynamics, R Halonen, JOURNAL OF AEROSOL SCIENCE, 181, 106406 (2024). (DOI: 10.1016/j.jaerosci.2024.106406) (abstract)
Molecular dynamics study on nanodust removal strategies from nanotrench structures, Y Jeon and B Goh and J Choi, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 277, 109442 (2024). (DOI: 10.1016/j.ijmecsci.2024.109442) (abstract)
Hydrogen storage in unlined rock caverns: An insight on opportunities and challenges, RIA Rathnayaka and PG Ranjith, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 72, 1023-1037 (2024). (DOI: 10.1016/j.ijhydene.2024.05.447) (abstract)
Exploring the potential of nanoporous amorphous graphene as a reverse osmosis membrane: Insights from molecular dynamics simulations, M Gounzari and F Amallal and M Bouzelmad and Y Belkassmi and A Kotri, CHEMICAL PHYSICS LETTERS, 848, 141393 (2024). (DOI: 10.1016/j.cplett.2024.141393) (abstract)
Molecular Modeling of Stabilization during Processing of Polyacrylonitrile-Based Carbon Fibers, SK Yao and CY Li and M Jackson and A Strachan, MACROMOLECULES, 57, 5578-5588 (2024). (DOI: 10.1021/acs.macromol.3c02487) (abstract)
Twinning dominated microstructural evolution in tungsten under impact loading, JW Li and C Chen and JW Xiao and MC Wang and ZH Du and C Deng, JOURNAL OF MATERIALS SCIENCE, 59, 11143-11156 (2024). (DOI: 10.1007/s10853-024-09823-x) (abstract)
Interplay between the Formation of Colloidal Clathrate and Cubic Diamond Crystals, L Baran and D Tarasewicz and W Rzysko, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 5792-5801 (2024). (DOI: 10.1021/acs.jpcb.4c02456) (abstract)
Phonon coherent transport leads to an anomalous boundary effect on the thermal conductivity of a rough graphene nanoribbon, S Tian and TT Wang and H Chen and DK Ma and LF Zhang, PHYSICAL REVIEW APPLIED, 21, 064005 (2024). (DOI: 10.1103/PhysRevApplied.21.064005) (abstract)
Prospects for using silicene as an anode for lithium-ion batteries. A review, AY Galashev, JOURNAL OF ENERGY STORAGE, 93, 112281 (2024). (DOI: 10.1016/j.est.2024.112281) (abstract)
Combined experimental and computational investigation of tetrabutylammonium bromide-carboxylic acid-based deep eutectic solvents, S Shokri and N Ebrahimi and R Sadeghi, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 131, 108805 (2024). (DOI: 10.1016/j.jmgm.2024.108805) (abstract)
Microstructural mechanisms endowing high strength-ductility synergy in CoCrNi medium entropy alloy prepared by laser powder bed fusion, ML Yi and J Tu and L Yang and ZM Zhou and SQ Chen and LP Ding and YB Du and YK Qiu and YX Liang, ADDITIVE MANUFACTURING, 87, 104229 (2024). (DOI: 10.1016/j.addma.2024.104229) (abstract)
Crack propagation effects on the critical temperature degradation of superconducting Nb3Sn single crystal, XM Yang and GS Xiao and SB Zhang and L Yang and L Liu and L Qiao, ENGINEERING FRACTURE MECHANICS, 305, 110195 (2024). (DOI: 10.1016/j.engfracmech.2024.110195) (abstract)
Aromatic and arginine content drives multiphasic condensation of protein-RNA mixtures, PY Chew and JA Joseph and R Collepardo-Guevara and A Reinhardt, BIOPHYSICAL JOURNAL, 123, 1342-1355 (2024). (DOI: 10.1016/j.bpj.2023.06.024) (abstract)
AFM tip-based fabrication of silicon nanostructures with reduced subsurface amorphous layers, JY Tang and ZW Li and BF Ju and YL Chen, PRECISION ENGINEERING-JOURNAL OF THE INTERNATIONAL SOCIETIES FOR PRECISION ENGINEERING AND NANOTECHNOLOGY, 88, 1040-1050 (2024). (DOI: 10.1016/j.precisioneng.2024.05.022) (abstract)
Helium expansion revisited: Effects of accessible volume on excess adsorption in kerogen matrices, B Liu and S Babaei and M Kanduc and SS Tian and LH Bai and YH Xu and M Ostadhassan, CHEMICAL ENGINEERING JOURNAL, 493, 152690 (2024). (DOI: 10.1016/j.cej.2024.152690) (abstract)
Prebiotic chemical reactivity in solution with quantum accuracy and microsecond sampling using neural network potentials, Z Benayad and R David and G Stirnemann, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2322040121 (2024). (DOI: 10.1073/pnas.2322040121) (abstract)
AAC theory for ultrasonic vibration-assisted grinding, ZW Hu and Y Chen and ZY Lai and YQ Zhang and YQ Yu and JF Jin and Q Peng and XP Xu, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 133, 1609-1620 (2024). (DOI: 10.1007/s00170-024-13795-2) (abstract)
Dynamics of Double-Knotted DNA Molecules under Nanochannel Confinement, RF Mao and KD Dorfman, MACROMOLECULES, 57, 5166-5174 (2024). (DOI: 10.1021/acs.macromol.4c00525) (abstract)
Microscopic Insights of Electrochemical Switching of Poly(benzimidazobenzophenanthroline) (BBL) Thin Film: A Molecular Dynamics Study, S Sunny and S Shah and M Garg and I Zozoulenko and S Ghosh, MACROMOLECULES, 57, 5155-5165 (2024). (DOI: 10.1021/acs.macromol.4c00446) (abstract)
Structural Origin of the Deformation Propensity of Zeolitic Imidazolate Framework Glasses, T Du and X Ge and FM Cao and H Liu and CJ Shi and JW Ding and DM Sun and QQ Zhang and YZ Yue and MM Smedskjaer, CHEMISTRY OF MATERIALS, 36, 6167-6179 (2024). (DOI: 10.1021/acs.chemmater.4c00921) (abstract)
Simulating the Lyotropic Phase Behavior of a Partially Self- Complementary DNA Tetramer, S Cristofaro and L Querciagrossa and L Soprani and TP Fraccia and T Bellini and R Berardi and A Arcioni and C Zannoni and L Muccioli and S Orlandi, BIOMACROMOLECULES (2024). (DOI: 10.1021/acs.biomac.3c01435) (abstract)
Effects of local chemical ordering on the thermal transport in entropy- regulated PbSe-based thermoelectric materials, S Lyu and RH Cheng and HQ Li and Y Chen, APPLIED PHYSICS LETTERS, 124, 232202 (2024). (DOI: 10.1063/5.0213996) (abstract)
Nanoscale spatially resolved thermal transport in nanocrystalline 3C-SiC, O Farzadian and K Sekerbayev and YW Wang and ZN Utegulov, APPLIED PHYSICS LETTERS, 124, 232203 (2024). (DOI: 10.1063/5.0206189) (abstract)
The role of phase fraction on the deformation behavior and tensile properties of dual-phase polycrystalline Fe-Ni alloy: A molecular dynamics simulation study, SK Sahni and S Bhowmick and A Upadhyaya, MATERIALS CHEMISTRY AND PHYSICS, 322, 129538 (2024). (DOI: 10.1016/j.matchemphys.2024.129538) (abstract)
Graph Atomic Cluster Expansion for Semilocal Interactions beyond Equivariant Message Passing, A Bochkarev and Y Lysogorskiy and R Drautz, PHYSICAL REVIEW X, 14, 021036 (2024). (DOI: 10.1103/PhysRevX.14.021036) (abstract)
Influence of anion structure on Li plus solvation and diffusion in ionic liquid-based electrolyte, and decomposition mechanism of anion, JH Han and JJ Wu and ZP Liu, JOURNAL OF MOLECULAR LIQUIDS, 407, 125160 (2024). (DOI: 10.1016/j.molliq.2024.125160) (abstract)
Effect of crystal orientation on surface/subsurface damage characteristics of nano-cutting Ni-based single crystal superalloy, RA Lu and JB Cai and F Yu and JC Li, INTERMETALLICS, 171, 108341 (2024). (DOI: 10.1016/j.intermet.2024.108341) (abstract)
Temperature-dependent water corrosion mechanism of silicon carbide: Atomic insights from reactive molecular dynamics simulation, PF Shi and P Zhang and HJ Xu and JX Xu and L Chen and LM Qian and Y Wang, CERAMICS INTERNATIONAL, 50, 26133-26139 (2024). (DOI: 10.1016/j.ceramint.2024.04.354) (abstract)
Excellent hydrophobicity and high mobility of condensate droplets on hierarchical nanostructured surfaces: Insights from MD simulations, WL Qiang and Z Lan and YB Liu and Y Liu and W Xu and RF Wen and XH Ma, JOURNAL OF MOLECULAR LIQUIDS, 407, 125139 (2024). (DOI: 10.1016/j.molliq.2024.125139) (abstract)
Exploring physical aging in PIM-1 using molecular dynamics, M Balcik and W Ogieglo and YG Wang and I Pinnau, JOURNAL OF MEMBRANE SCIENCE, 706, 122918 (2024). (DOI: 10.1016/j.memsci.2024.122918) (abstract)
Dynamic coupling of rigid in-plane pore oscillations and flow through nanoporous two-dimensional membranes, JPM Cordeiro and NR Aluru, PHYSICAL REVIEW FLUIDS, 9, 064201 (2024). (DOI: 10.1103/PhysRevFluids.9.064201) (abstract)
Mastering cathode and anode electrolyte interphases for vanadium-based zinc batteries via solvation structure control, ZW Zhao and PC Li and ZW Chai and H Zhang and G Li, NANO ENERGY, 128, 109822 (2024). (DOI: 10.1016/j.nanoen.2024.109822) (abstract)
Analysis of the gas transport resistance of CO2 and CH4 through ultra- thin DD3R zeolite membrane, X Jin and SH Wang and YS Zhao and L Liu and XC Gao and XH Gu, JOURNAL OF MEMBRANE SCIENCE, 706, 122929 (2024). (DOI: 10.1016/j.memsci.2024.122929) (abstract)
Atomic insights of grain boundary behaviors in TaWNbMo refractory high entropy alloys, XJ Chen and Y Pan and SY Weng and H Hu and CY Li and T Fu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 30, 8999-9006 (2024). (DOI: 10.1016/j.jmrt.2024.05.258) (abstract)
Molecular dynamics simulation studies elucidating interaction mechanisms and structures of salt-brine interfacial systems derived from magnesium sulfate subtype salt lakes, Y Zhong and JL Li and HY Wang and YJ Zhao and M Wang, DESALINATION, 586, 117816 (2024). (DOI: 10.1016/j.desal.2024.117816) (abstract)
Effect of shear flow on the transverse thermal conductivity of polymer melts, K Oda and S Yasuda, PHYSICAL REVIEW E, 109, 064501 (2024). (DOI: 10.1103/PhysRevE.109.064501) (abstract)
Dislocation random walk under cyclic deformation, A Kubo and E Kawai and T Sumigawa and H Shima and Y Umeno, PHYSICAL REVIEW E, 109, 065001 (2024). (DOI: 10.1103/PhysRevE.109.065001) (abstract)
Effect of disorder on phases across two-dimensional thermal melting, P Jami and P Chaudhuri and C Dasgupta and A Ghosal, PHYSICAL REVIEW E, 109, L062101 (2024). (DOI: 10.1103/PhysRevE.109.L062101) (abstract)
Phonon and Thermal Properties of Silicon Carbide: A Comparison of Empirical and Machine Learning Potentials, J Zhang and HC Zhang and Y Zhang and XK Ma and WF Li and G Zhang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 261 (2024). (DOI: 10.1002/pssb.202400070) (abstract)
Enhancing interfacial thermal conductivity of copper-carbon nanotube array composite via metallic bonding: Molecular dynamics simulations, X Wang and XL Wang and YG Tong and YP Wang, CHEMICAL PHYSICS, 584, 112341 (2024). (DOI: 10.1016/j.chemphys.2024.112341) (abstract)
Roughness Evolution Induced by Third-Body Wear, J Garcia-Suarez and T Brink and JF Molinari, TRIBOLOGY LETTERS, 72, 37 (2024). (DOI: 10.1007/s11249-024-01833-9) (abstract)
Modeling and improvement for the thermal stability of ring-shaped workpieces with shape boundary constraints, YJ Wang and RJ Li and L Zhao and P Yao and P Xu and SH Ma and ZY Cheng, MEASUREMENT SCIENCE AND TECHNOLOGY, 35, 065007 (2024). (DOI: 10.1088/1361-6501/ad2cda) (abstract)
Molecular Dynamics Study on the Mechanism of Improved Tribological Properties of Nano-ZnO with Decanol Lubrication, M Ji and YW Chen and Y Wang and FC Zhang and J Li and HJ Pan and YJ Zhao and Z Zhang and L Liu, TRIBOLOGY LETTERS, 72, 42 (2024). (DOI: 10.1007/s11249-024-01840-w) (abstract)
The composition effect on the structural and thermodynamic properties of Cu-Ag-Au ternary nanoalloys: a study via molecular dynamics approach, G Cuba-Supanta and P Amao and F Quispe-Huaynasi and MZ Pinto- Vergara and E Pacheco and SY Flores and C Soncco and Loaiza-Tacuri and J Rojas-Tapia, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 045003 (2024). (DOI: 10.1088/1361-651X/ad332f) (abstract)
Calculating High-Pressure PAO4 Viscosity with Equilibrium Molecular Dynamics Simulations, LB Kruse and K Falk and M Moseler, TRIBOLOGY LETTERS, 72, 40 (2024). (DOI: 10.1007/s11249-024-01835-7) (abstract)
Effect of repetitive nano-cutting tool parameters on surface quality and subsurface damage of γ-TiAl alloy, Y Liu and LY Liu and HY Li and BC Zhou and H Cao and RC Feng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 045005 (2024). (DOI: 10.1088/1361-651X/ad3665) (abstract)
Effect of Anionic Alkyl Chain Length on Tribological Properties of Ionic Liquids: Molecular Dynamics Simulations, Z Ma and FL Duan, TRIBOLOGY LETTERS, 72, 48 (2024). (DOI: 10.1007/s11249-024-01843-7) (abstract)
Do we really need machine learning interatomic potentials for modeling amorphous metal oxides? Case study on amorphous alumina by recycling an existing ab initio database, S Gramatte and V Turlo and O Politano, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 045010 (2024). (DOI: 10.1088/1361-651X/ad39ff) (abstract)
Transferring predictions of formation energy across lattices of increasing size, ML Pasini and M Karabin and M Eisenbach, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 5, 025015 (2024). (DOI: 10.1088/2632-2153/ad3d2c) (abstract)
Indentation-induced plastic behavior of nanotwinned CuNi alloy: an atomic simulation, C Zhang and MX Shi, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 045013 (2024). (DOI: 10.1088/1361-651X/ad39fe) (abstract)
Atomic-Scale Insights Into Graphene/Fullerene Tribological Mechanisms and Machine Learning Prediction of Properties, F Qiu and H Song and WM Feng and ZQ Yang and ZY Lu and XG Hu, JOURNAL OF TRIBOLOGY-TRANSACTIONS OF THE ASME, 146, 062102 (2024). (DOI: 10.1115/1.4064402) (abstract)
Molecular dynamics simulations into rolling scraping of nickel-copper bilayer film, LW Dai and JW Gao and TQ Yao, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 045016 (2024). (DOI: 10.1088/1361-651X/ad3e98) (abstract)
Commensurability-Dependent Phononic Superlubricity Between Molybdenum Disulfide Layers, Y Dong and B Shi and Y Tao and XY Tang and JG Wang and YF Liu and FT Yang, TRIBOLOGY LETTERS, 72, 57 (2024). (DOI: 10.1007/s11249-024-01850-8) (abstract)
Exploring the evolution mechanisms of indentation and scratching on diamond structural transformation based on molecular dynamics, H Tong and Y Yang and YH Liu and XW Wang and YY Luo and H Zhang and DB Mao, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 045015 (2024). (DOI: 10.1088/1361-651X/ad3e9a) (abstract)
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Molecular dynamics study on relaxation of supercooled liquid water at different cooling rates, N Pingua and AK Gautam, MATERIALS TODAY COMMUNICATIONS, 39, 108777 (2024). (DOI: 10.1016/j.mtcomm.2024.108777) (abstract)
CMC/SWCNT biocomposites: A combined study on experiments, molecular simulations and continuum models, Ö Mergen and U Gul and G Kacar and E Arda and M Aydogdu, MATERIALS TODAY COMMUNICATIONS, 39, 108819 (2024). (DOI: 10.1016/j.mtcomm.2024.108819) (abstract)
Radiation-induced defects in the InGaN/GaN superlattice structure, Y Li and ST Jiang and HY He and XL Wang, PHYSICA SCRIPTA, 99, 065407 (2024). (DOI: 10.1088/1402-4896/ad4794) (abstract)
Atomic-level investigation into the transport of NaCl solution in porous cement paste: The effects of pore size and temperature, U Hayat and MF Kai and A Hu-Bao and JX Liew and JG Dai, JOURNAL OF BUILDING ENGINEERING, 86, 108976 (2024). (DOI: 10.1016/j.jobe.2024.108976) (abstract)
Dependence of Critical Stress Intensity Factor on Crack Depth From the Loading Boundary of Crystalline Silicon, A Basu and G Singh, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 91, 061001 (2024). (DOI: 10.1115/1.4064545) (abstract)
Anion-Acceptor Electrolyte Additive Strategy for Optimizing Electrolyte Solvation Characteristics and Electrode Electrolyte Interphases for Li||NCM811 Battery, JD Liu and X Li and DX Wu and HP Wang and JD Huang and JM Ma, ACTA PHYSICO-CHIMICA SINICA, 40, 2306039 (2024). (DOI: 10.3866/PKU.WHXB202306039) (abstract)
Feature selection for high-dimensional neural network potentials with the adaptive group lasso, J Sandberg and T Voigtmann and E Devijver and N Jakse, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 5, 025043 (2024). (DOI: 10.1088/2632-2153/ad450e) (abstract)
Tribological properties and evolutionary mechanisms of a nanocrystalline Al-Mg-Si alloy at room and cryogenic temperatures, G Lei and JR Xing and W Farid and HT Gao and XH Cui and HL Yu, MATERIALS TODAY COMMUNICATIONS, 39, 108956 (2024). (DOI: 10.1016/j.mtcomm.2024.108956) (abstract)
Characterization of Z cluster connectivity in CuZr metallic glasses, N Amigo, JOURNAL OF MOLECULAR MODELING, 30, 184 (2024). (DOI: 10.1007/s00894-024-05986-1) (abstract)
Molecular dynamics simulation of the scratching process of GaAs with different crystal orientations, H Huang and C Jiang and R Gao and JX Jiang, JOURNAL OF MOLECULAR MODELING, 30, 189 (2024). (DOI: 10.1007/s00894-024-05981-6) (abstract)
Thermal properties of ASR products, T Honorio and S Razki and A Bourdot and F Benboudjema, MATERIALS AND STRUCTURES, 57, 117 (2024). (DOI: 10.1617/s11527-024-02388-w) (abstract)
Modulation of plasticity by crystalline precipitates in CuZr metallic glasses, N Amigo, MATERIALS TODAY COMMUNICATIONS, 39, 109018 (2024). (DOI: 10.1016/j.mtcomm.2024.109018) (abstract)
Chemical short-range-order induced multiscale strengthening in refractory medium entropy alloys, WZ Lu and Y Chen and J Li and PK Liaw and QH Fang, ACTA MECHANICA SINICA, 40, 223569 (2024). (DOI: 10.1007/s10409-024-23569-x) (abstract)
Influence of the distance of a collisional cascade to an edge dipole in α-Fe on dislocation mobility and defect production, CD Denton and S Heredia-Avalos and JC Moreno-Marín and E Martinez and MJ Caturla, NUCLEAR MATERIALS AND ENERGY, 39, 101663 (2024). (DOI: 10.1016/j.nme.2024.101663) (abstract)
Effect of incorporated amide blocks on the glass transition in polyesteramides, YT Wang and XY Huo and SL Yue and DG Xu and L Zhang and X Wang and ML Yang, MATERIALS TODAY COMMUNICATIONS, 39, 109062 (2024). (DOI: 10.1016/j.mtcomm.2024.109062) (abstract)
Molecular dynamics simulation of fatigue damage formation in single- crystal/polycrystalline aluminum, JC Shen and XQ Shen and JJ Zhou and WY Yue and TY Zhang, MATERIALS TODAY COMMUNICATIONS, 39, 109138 (2024). (DOI: 10.1016/j.mtcomm.2024.109138) (abstract)
Theoretical study on the influence of grain size on the strength, toughness and plastic deformation mechanism of pre-cracked polycrystalline high entropy alloys, Y Kang and JG Guo and XL Li and YZ Yu, MATERIALS TODAY COMMUNICATIONS, 39, 109081 (2024). (DOI: 10.1016/j.mtcomm.2024.109081) (abstract)
Multiferroic neuromorphic computation devices, GM Lu and EKH Salje, APL MATERIALS, 12, 061101 (2024). (DOI: 10.1063/5.0216849) (abstract)
The combined effects of uniaxial pressure and defects on the mechanism of martensitic transformation in pure iron: A molecular dynamics study, QH Li and H Wang and XQ Zhu and LS Yang and B Liu and R Ma and F Han and ZH Zhang and CK Li and CC Wang and ZB Dong, MATERIALS TODAY COMMUNICATIONS, 39, 109092 (2024). (DOI: 10.1016/j.mtcomm.2024.109092) (abstract)
Molecular dynamics study on microporous direction effect on C-S-H fracture performance, XJ Cao and YT Pan and C Zhang and YK Bi and HS Zhao and C Yu and FX Yin, MATERIALS TODAY COMMUNICATIONS, 39, 109168 (2024). (DOI: 10.1016/j.mtcomm.2024.109168) (abstract)
Quantitative study of solid-state mechanical mixing by high-pressure torsion based on image processing, JJ Yu and C Chen and J Zhang and YL Chen and ZJ Zhang and WX Ji, MATERIALS TODAY COMMUNICATIONS, 39, 109126 (2024). (DOI: 10.1016/j.mtcomm.2024.109126) (abstract)
Morphological, structural and electronic properties of zinc oxide nano structures deposited on ZnO substrate layer - A theoretical perspective, S Arjun and AB Krishna and R Vamadevan and JS Babu, MATERIALS TODAY COMMUNICATIONS, 39, 109231 (2024). (DOI: 10.1016/j.mtcomm.2024.109231) (abstract)
In-situ TEM characterization and atomistic simulation of cavity generation and interaction in tungsten at 800 °C under dual W2+/He+ irradiation, E Yildirim and PM Mummery and G Greaves and CP Race and E Jimenez-Melero, NUCLEAR MATERIALS AND ENERGY, 39 (2024). (DOI: 10.1016/j.nme.2024.101672) (abstract)
Thermal transport in disordered wurtzite ScAlN alloys using machine learning interatomic potentials, HY Dong and ZQ Li and BL Sun and YG Zhou and LH Liu and JY Yang, MATERIALS TODAY COMMUNICATIONS, 39, 109213 (2024). (DOI: 10.1016/j.mtcomm.2024.109213) (abstract)
Microscopic Chemical Reaction Mechanism and Kinetic Model of Al/PTFE, MM Guo and XR Li and YK Chen and HF Wang, POLYMERS, 16, 1467 (2024). (DOI: 10.3390/polym16111467) (abstract)
New insights on the mechanism of tribochemical interaction-induced wear of H-terminated Si(110), M Wang and Q Lei and HA Yang, MATERIALS TODAY COMMUNICATIONS, 39, 109338 (2024). (DOI: 10.1016/j.mtcomm.2024.109338) (abstract)
Molecular dynamics simulation of spall behavior of amorphous/crystalline composites under shock loading, JC Rong and PZ Zhu, MATERIALS TODAY COMMUNICATIONS, 39, 109309 (2024). (DOI: 10.1016/j.mtcomm.2024.109309) (abstract)
Deformation-Induced Crystal Growth or Redissolution, and Crystal- Induced Strengthening or Ductilization in Metallic Glasses Containing Nanocrystals, T Thaiyanurak and S Soonthornkit and O Gordon and ZX Feng and DH Xu, MATERIALS, 17, 2567 (2024). (DOI: 10.3390/ma17112567) (abstract)
Goldene: An Anisotropic Metallic Monolayer with Remarkable Stability and Rigidity and Low Lattice Thermal Conductivity, B Mortazavi, MATERIALS, 17, 2653 (2024). (DOI: 10.3390/ma17112653) (abstract)
Theoretical Prediction of Strengthening in Nanocrystalline Cu with Multi-Element Grain Boundary Segregation Decoration, FL Guo and CY Li and T Fu and XH Peng, MATERIALS, 17, 2504 (2024). (DOI: 10.3390/ma17112504) (abstract)
Revealing molecular insights into surface charge and local viscosity in electroosmotic flows, M Masuduzzaman and B Kim, PHYSICS OF FLUIDS, 36, 062003 (2024). (DOI: 10.1063/5.0205421) (abstract)
Effect of Strain Rate on Mechanical Deformation Behavior in CuZr Metallic Glass, BB Fan and MZ Li, MATERIALS, 17, 2507 (2024). (DOI: 10.3390/ma17112507) (abstract)
Design and Optimization of NR-Based Stretchable Conductive Composites Filled with MoSi2 Nanoparticles and MWCNTs: Perspectives from Experimental Characterization and Molecular Dynamics Simulations, RF Jiang and YB Ma and ZJ Fan and YP Chen and TT Zheng and RT Yu and JH Liao, POLYMERS, 16, 1444 (2024). (DOI: 10.3390/polym16111444) (abstract)
Nanotribological behaviors of high-entropy alloys CoCrFeMnNi and medium-entropy alloys Ni0.4Al0.3Co0.3, Ni0.4Cr0.3Fe0.3 under different conditions: A molecular dynamics study, YH Liu and JW Xie and BT Che, MATERIALS TODAY COMMUNICATIONS, 39, 109237 (2024). (DOI: 10.1016/j.mtcomm.2024.109237) (abstract)
Molecular dynamics simulations of nanoparticle sintering in additive nanomanufacturing: The role of particle size, misorientation angle, material type, and temperature, D Jamshideasli and M Mahjouri-Samani and N Shamsaei and S Shao, MATERIALS TODAY COMMUNICATIONS, 39, 108877 (2024). (DOI: 10.1016/j.mtcomm.2024.108877) (abstract)
Influencing mechanism of nanoscale He bubbles on the crack propagation in TiT1.75 under tension, WD Wu and M Zhou and Y Dong and JL Shao, MATERIALS TODAY COMMUNICATIONS, 39, 109371 (2024). (DOI: 10.1016/j.mtcomm.2024.109371) (abstract)
A molecular dynamics study on thin film phase change characteristics over nano-porous surfaces with hybrid wetting conditions, A Hossain and MN Miah and MN Hasan, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 156, 107599 (2024). (DOI: 10.1016/j.icheatmasstransfer.2024.107599) (abstract)
Dependence of thermal conductivity on radiation defects in ThO2 investigated by molecular dynamics method, ZQ Wang and C Yang and MS Yu and WX Ma and LY Guo and ZX Wei and N Gao and ZW Yao and XL Wang, NUCLEAR MATERIALS AND ENERGY, 39, 101673 (2024). (DOI: 10.1016/j.nme.2024.101673) (abstract)
Sodium Carbonate ion complexes modify water structure at electrode interfaces, A Dodin and GH Deng and JA Rebstock and QS Zhu and DT Limmer and LR Baker, APPLIED SURFACE SCIENCE, 667, 160345 (2024). (DOI: 10.1016/j.apsusc.2024.160345) (abstract)
Subpicosecond laser ablation behavior of a magnesium target and crater evolution: Molecular dynamics study and experimental validation, G Jiang and X Zhou, CHINESE PHYSICS B, 33, 077901 (2024). (DOI: 10.1088/1674-1056/ad3ef8) (abstract)
Effect of distribution shape on the melting transition, local ordering, and dynamics in a model size-polydisperse two-dimensional fluid, J Pame and LS Shagolsem, CHINESE PHYSICS B, 33, 074702 (2024). (DOI: 10.1088/1674-1056/ad39c9) (abstract)
Molecular Dynamics Analysis of Collison Cascade in Graphite: Insights from Multiple Irradiation Scenarios at Low Temperature, MM Alnairi and MJ Banisalman, CRYSTALS, 14, 522 (2024). (DOI: 10.3390/cryst14060522) (abstract)
Aminolysis-Based Zwitterionic Immobilization on Polyethersulfone Membranes for Enhanced Hemocompatibility: Experimental, Computational, and Ex Vivo Investigations, A Mollahosseini and J Bahig and A Shoker and A Abdelrasoul, BIOMIMETICS, 9, 320 (2024). (DOI: 10.3390/biomimetics9060320) (abstract)
Oxygen Self-Diffusion in Fluorite High Entropy Oxides, A Chroneos, APPLIED SCIENCES-BASEL, 14, 5309 (2024). (DOI: 10.3390/app14125309) (abstract)
Molecular Dynamics Simulation of Silicone Oil Polymerization from Combined QM/MM Modeling, P Puhlmann and D Zahn, POLYMERS, 16, 1755 (2024). (DOI: 10.3390/polym16121755) (abstract)
The Modulation of Compositional Heterogeneity for Controlling Shear Banding in Co-P Metallic Nanoglasses, T Li and NA Li and TL Yu and GP Zheng, NANOMATERIALS, 14, 993 (2024). (DOI: 10.3390/nano14120993) (abstract)
Effect of Grain Size on Nanometric Cutting of Polycrystalline Silicon via Molecular Dynamics Simulation, W Guo and QY Yu and GY Wang and SM Fu and CL Liu and X Chen, MICROMACHINES, 15, 767 (2024). (DOI: 10.3390/mi15060767) (abstract)
Kinetics of HCP-BCC Phase Transition Boundary in Magnesium at High Pressure, NP Daphalapurkar, METALS, 14, 609 (2024). (DOI: 10.3390/met14060609) (abstract)
Influence of temperature, stress, and grain size on behavior of nano- polycrystalline niobium, YP Yan and LT Zhang and LP Zhang and G Lu and ZX Tu, CHINESE PHYSICS B, 33, 076201 (2024). (DOI: 10.1088/1674-1056/ad3b83) (abstract)
Computational insights and phase transition of ruthenium alloy by classical molecular dynamics simulations, A Mariam and S Choe, AIP ADVANCES, 14, 065134 (2024). (DOI: 10.1063/5.0196222) (abstract)
Efficient Implementation of the Binary Common Neighbor Analysis for Platinum-Based Intermetallics, WM Tang and XX Zhang and JF Tang and XM Zhang and L Wang and WY Hu and L Deng, METALS, 14, 614 (2024). (DOI: 10.3390/met14060614) (abstract)
The Effect of Niobium on the Mechanical and Thermodynamic Properties of Zirconium Alloys, XG Kong and HM Kuang and A Li and Y Yu and DO Kharchenko and JJ Mao and L Wu, METALS, 14, 646 (2024). (DOI: 10.3390/met14060646) (abstract)
Tunability of Martensitic Transformation with Cohesive Energies for Fe80-xMnxCo10Cr10 High-Entropy Alloys, Y Cao and XL Zhang and DX Zhou and P Wang and D Pan and HT Wang, METALS, 14, 728 (2024). (DOI: 10.3390/met14060728) (abstract)
Driving Water through Sub-2-Nanometer Carbon Nanotubes, J Liu and W Cao, LUBRICANTS, 12, 220 (2024). (DOI: 10.3390/lubricants12060220) (abstract)
Equilibrium evaporation coefficients quantified as transmission probabilities for monatomic fluids, MCW Wolf and R Enright and SV Gaastra-Nedea and AJH Frijns, PHYSICS OF FLUIDS, 36, 062117 (2024). (DOI: 10.1063/5.0213744) (abstract)
Theoretical Study of Vortex-Like Atomic Structures within a Continuum Framework, II Sukhanov and AY Nikonov and IA Ditenberg and AI Dmitriev, PHYSICAL MESOMECHANICS, 27, 294-302 (2024). (DOI: 10.1134/S1029959924030068) (abstract)
Explainable machine learning assisted molecular-level insights for enhanced specific stiffness exploiting the large compositional space of AlCoCrFeNi high entropy alloys, KK Gupta and S Barman and S Dey and T Mukhopadhyay, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 5, 025082 (2024). (DOI: 10.1088/2632-2153/ad55a4) (abstract)
Molecular Insights of Excessive Water Cut during Cyclic Gas Injection in Liquid- Rich Shale Reservoirs: Contributions of Hydrocarbon Condensation and Water Trapping, FX Chen and SH Wang and H Nasrabadi, SPE JOURNAL, 29 (2024). (DOI: 10.2118/219464-PA) (abstract)
Supercritical Water: A Simulation Study to Unravel the Heterogeneity of Its Molecular Structures, JGGN Assomo and S Ebrahimi and JP Jay-Gerin and A Soldera, MOLECULES, 29, 2947 (2024). (DOI: 10.3390/molecules29122947) (abstract)
Nonlinear dynamic behavior of single-layered black phosphorus with an attached mass, D Peng and YQ Zhang, MATERIALS RESEARCH EXPRESS, 11, 065008 (2024). (DOI: 10.1088/2053-1591/ad5815) (abstract)
Effect of fission products on the thermal conductivity of ThO2-A molecular dynamics study, ZQ Wang and C Yang and MS Yu and WX Ma and LY Guo and ZX Wei and N Gao and ZW Yao and XL Wang, NUCLEAR MATERIALS AND ENERGY, 39, 101681 (2024). (DOI: 10.1016/j.nme.2024.101681) (abstract)
Applying machine learning to reveal the microscopic heat transfer mechanism of nanofluids as coolants, GY Li and HY Sun and D Han and SK Cheng and GQ Zhao and YT Guo, THERMOCHIMICA ACTA, 738, 179788 (2024). (DOI: 10.1016/j.tca.2024.179788) (abstract)
Geometric Structure of an Aqueous Solution of Paramagnetic Nanoparticles in the Presence of a Magnetic Field, EN Tsiok and SA Bobkov and EA Gaiduk and EE Tareyeva and YD Fomin and VN Ryzhov, PHYSICS OF WAVE PHENOMENA, 32, 171-177 (2024). (DOI: 10.3103/S1541308X24700122) (abstract)
Unveiling inherent features of medium-range connections between atomic clusters in Fe-Ni amorphous alloys, L Li and M Wang and Q Lei, MATERIALS TODAY COMMUNICATIONS, 39, 109170 (2024). (DOI: 10.1016/j.mtcomm.2024.109170) (abstract)
Exploring the Influence of Surfactants on Methane Hydrate Formation Kinetics Beyond Its Thermodynamic Stability Region from a Supersaturated Solution 'Water plus Sodium Lauryl Sulfate plus Methane', KV Gets and RK Zhdanov and YY Bozhko and OS Subbotin and VR Belosludov, JOURNAL OF ENGINEERING THERMOPHYSICS, 33, 365-375 (2024). (DOI: 10.1134/S1810232824020115) (abstract)
Surface vitrification of carbon by laser treatment: Insights of glass formation from molecular dynamics, YH Zhang and HF Yu and YY Jia and ZS Zhao and LM Wang and RP Liu, JOURNAL OF ADVANCED CERAMICS, 13, 729-735 (2024). (DOI: 10.26599/JAC.2024.9220891) (abstract)
Formation of Diamond and/or Lonsdaleite Phases under the Effect of a Nanoindenter on Multilayer Graphene: Machine Learning Simulation, SV Erohin and AA Rashchupkin and LA Chernozatonskii and PB Sorokin, JETP LETTERS, 119, 865-872 (2024). (DOI: 10.1134/S0021364024601155) (abstract)
Effects of ballistic transport on the thermal resistance and temperature profile in nanowires, R Meyer and GW Gibson and AN Robillard, EUROPEAN PHYSICAL JOURNAL B, 97, 84 (2024). (DOI: 10.1140/epjb/s10051-024-00727-y) (abstract)
An equivalent surface model bridging intermolecular interactions and the normalization of substrate wettability, NM Peng and LL Wang and R Wei and GJ Li and W Jiang and WT Jiang and HZ Liu, PHYSICS OF FLUIDS, 36, 062019 (2024). (DOI: 10.1063/5.0213249) (abstract)
Influence of Nuclear Quantum Effects on the Vibrational Spectrum and Structure of H2O@C60 Endofullerene, DO Potapov and ND Kondratyuk, JETP LETTERS, 119, 923-928 (2024). (DOI: 10.1134/S0021364024601325) (abstract)
Efficiency of Volatile Corrosion Inhibitors in the Presence of n-Heptane: An Experimental and Molecular Simulation Study, M Eslami and S Sharma and D Young and M Singer, CORROSION, 80, 615-629 (2024). (DOI: 10.5006/4531) (abstract)
Micelle-mediated growth of gold nanocrystals on a surface, M Vishwakarma and D Bhandary, COMPUTATIONAL MATERIALS SCIENCE, 243, 113147 (2024). (DOI: 10.1016/j.commatsci.2024.113147) (abstract)
Diverse yielding regimes of two Mg-Al composite structures predicted by molecular dynamics simulations, Y Li and XQ Lv and XY Li, MATERIALS TODAY COMMUNICATIONS, 39, 109298 (2024). (DOI: 10.1016/j.mtcomm.2024.109298) (abstract)
Unveiling the feature of deposition of oxygen and water molecules on the zirconium surface: A molecular dynamic study, RJ Pan and TY Xin and JT Qin and L Wu and YM Ovcharenko, MATERIALS TODAY COMMUNICATIONS, 39, 109140 (2024). (DOI: 10.1016/j.mtcomm.2024.109140) (abstract)
Molecular Dynamics Simulation of Effect of O Phase on Tensile Properties of B2 Matrix Phase in Ti2AlNb Alloy, P Li and RD Ding and YQ Zhang and CF Shi and Q Zhi and KM Xue, RARE METAL MATERIALS AND ENGINEERING, 53, 1701-1708 (2024). (DOI: 10.12442/j.issn.1002-185X.20230224) (abstract)
Silicon-on-Insulator Structures Microtopography Transformations Features after Photonic and Corpuscular Radiation Exposure, BA Loginov and DY Blinnikov and VS Vtorova and VV Kirillova and EA Liashko and VS Makeev and AR Pervykh and ND Abrosimova and IY Zabavichev and AS Puzanov and EV Volkova and EA Tarasova and SV Obolensky, TECHNICAL PHYSICS, 69, 1629-1635 (2024). (DOI: 10.1134/S1063784224060227) (abstract)
MODELING PHASE EQUILIBRIA FOR A WATER-CO2-HYDROCARBON MIXTURE USING CPA EQUATION OF STATE IN CO2 INJECTION EOR-STORAGE PROCESSES: A COLOMBIAN CASE STUDY, JD Aristizabal and C Cundar and C Guerrero and A Aguirre and JA Pasos and I Moncayo-Riascos and M Ruiz and P Benjumea and W Agudelo and R Osorio, CT&F-CIENCIA TECNOLOGIA Y FUTURO, 14, 61-76 (2024). (DOI: 10.29047/01225383.721) (abstract)
Nanostructure evolution and surface modification mechanism of Cr ion- implanted single-crystal iron: insights from molecular dynamics simulations, JP Zhu and W Shao and WW Huang and JY Tang and TT Jiang and YS Zhou and XC Shen and D Kontziampasis, JOURNAL OF MATERIALS SCIENCE, 59, 10324-10346 (2024). (DOI: 10.1007/s10853-024-09804-0) (abstract)
Mechanical Properties and Microstructure of the Shear Band Formed at Cryogenic Temperature in the NiCrFe Medium-Entropy Alloy, RY Liu and WS Li and XY Yu and LY Liu and BF Wang, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 37, 1377-1386 (2024). (DOI: 10.1007/s40195-024-01720-1) (abstract)
Predicting the One-Particle Density Matrix with Machine Learning, S Hazra and U Patil and S Sanvito, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 4569-4578 (2024). (DOI: 10.1021/acs.jctc.4c00042) (abstract)
Mutual Diffusivities of Mixtures of Carbon Dioxide and Hydrogen and Their Solubilities in Brine: Insight from Molecular Simulations, TH Chakrapani and H Hajibeygi and OA Moultos and TJH Vlugt, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 63, 10456-10481 (2024). (DOI: 10.1021/acs.iecr.4c01078) (abstract)
Adsorption mechanisms of decomposition species of CHON-containing explosives on aluminum surfaces, K Zhong and CY Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 17303-17314 (2024). (DOI: 10.1039/d3cp06223f) (abstract)
Temperature dependence of tribological properties in NiTi shape memory alloy: A nanoscratching study, X Chen and AH Guo and J Wang and S Lu and T Fu, TRIBOLOGY INTERNATIONAL, 197, 109812 (2024). (DOI: 10.1016/j.triboint.2024.109812) (abstract)
Mechanical behavior of high entropy alloys with gyroid nanostructures, VL Nguyen and MQ Doan and DTH Hue and VH Dinh and LV Lich, INTERMETALLICS, 171, 108348 (2024). (DOI: 10.1016/j.intermet.2024.108348) (abstract)
Polyamide reverse osmosis membrane compaction and relaxation: Mechanisms and implications for desalination performance, JS Wu and JL He and JA Quezada-Renteria and JS Le and KY Au and KV Guo and MH Xiao and XY Wang and D Dlamini and HQ Fan and K Pataroque and Y Suleiman and S Shahbazmohamadi and M Elimelech and Y Li and EMV Hoek, JOURNAL OF MEMBRANE SCIENCE, 706, 122893 (2024). (DOI: 10.1016/j.memsci.2024.122893) (abstract)
Weak (non)conservation and stochastic dynamics of angular momentum, A Matevosyan, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2024, 053206 (2024). (DOI: 10.1088/1742-5468/ad3cce) (abstract)
Activation and reaction mechanism of nano-aluminized explosives under shock wave, ZD Wang and C Xiao and F Chen and S Wang and LL Zhang and QZ Chu, PROPELLANTS EXPLOSIVES PYROTECHNICS, 49 (2024). (DOI: 10.1002/prep.202300318) (abstract)
Scalable Parallel Algorithm for Graph Neural Network Interatomic Potentials in Molecular Dynamics Simulations, Y Park and J Kim and S Hwang and S Han, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 4857-4868 (2024). (DOI: 10.1021/acs.jctc.4c00190) (abstract)
NanoConstruct: A web application builder of ellipsoidal nanoparticles for the investigation of their crystal growth, stability, and the calculation of atomistic descriptors, PD Kolokathis and D Zouraris and E Voyiatzis and NK Sidiropoulos and A Tsoumanis and G Melagraki and K Tämm and I Lynch and A Afantitis, COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 25, 81-90 (2024). (DOI: 10.1016/j.csbj.2024.05.039) (abstract)
An atomistic survey of shear coupling in asymmetric tilt grain boundaries and interpretation using the disconnections framework, H Joshi and I Chesser and B Runnels and NC Admal, ACTA MATERIALIA, 275, 119994 (2024). (DOI: 10.1016/j.actamat.2024.119994) (abstract)
Mobility of twinning dislocations in copper up to supersonic speeds, T Duong and R Dingreville and MJ Demkowicz, ACTA MATERIALIA, 275, 120050 (2024). (DOI: 10.1016/j.actamat.2024.120050) (abstract)
Collision-induced adhesion behavior and mechanism for metal particle and graphene, HT Hei and J Wang and YG Zheng and HF Ye, THIN-WALLED STRUCTURES, 201, 112045 (2024). (DOI: 10.1016/j.tws.2024.112045) (abstract)
The effects of different factors on obstacle strength of irradiation defects: An atomistic study, PD Lin and JF Nie and YP Lu and GY Xiao and GC Gu and WD Cui and L He, NUCLEAR ENGINEERING AND TECHNOLOGY, 56, 2282-2291 (2024). (DOI: 10.1016/j.net.2024.01.039) (abstract)
The investigation of the carbon on irradiation hardening and defect clustering in RPV model alloy using ion irradiation and OKMC simulation, YT Yang and JY Li and CH Zhang, NUCLEAR ENGINEERING AND TECHNOLOGY, 56, 2071-2078 (2024). (DOI: 10.1016/j.net.2024.01.015) (abstract)
Enhancing organic solvent nanofiltration performance and impeding aging of PTMSP membrane via incorporation of p-DCX and SDBS-MoS2, Q Fang and Q Liu and ZL Xie and MR Hill and KS Zhang, JOURNAL OF MEMBRANE SCIENCE, 706, 122949 (2024). (DOI: 10.1016/j.memsci.2024.122949) (abstract)
Surface controlled mechanism of water boiling for nuclear reactor fuel assembly, A Mokos and RA Patel and K Karalis and SV Churakov and NI Prasianakis, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 230, 125747 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125747) (abstract)
Molecular insights into strengthening of biomineral apatite with carbon nanofillers: A simulation study, D Bedi and S Sharma and SK Tiwari and S Ajori, MATERIALS CHEMISTRY AND PHYSICS, 322, 129522 (2024). (DOI: 10.1016/j.matchemphys.2024.129522) (abstract)
Coupling structural, chemical composition and stress fluctuations with relaxation dynamics in metallic glasses, D Sopu and X Yuan and F Spieckermann and J Eckert, ACTA MATERIALIA, 275, 120033 (2024). (DOI: 10.1016/j.actamat.2024.120033) (abstract)
An autonomous design algorithm to experimentally realize three- dimensionally isotropic auxetic network structures without compromising density, M Shen and MA Reyes-Martinez and LA Powell and MA Iadicola and A Sharma and F Byléhn and N Pashine and EP Chan and CL Soles and HM Jaeger and JJ de Pablo, NPJ COMPUTATIONAL MATERIALS, 10, 113 (2024). (DOI: 10.1038/s41524-024-01281-y) (abstract)
Evolution Kinetics of Stabilizing Pickering Emulsion by Brush-Modified Janus Particles: DPD Simulation and Experimental Insights, S Shrivastava and A Upadhyay and SS Pradhan and S Saha and A Singh, LANGMUIR (2024). (DOI: 10.1021/acs.langmuir.4c01083) (abstract)
A Review on Investigating the Interactions between Nanoparticles and the Pulmonary Surfactant Monolayer with Coarse-Grained Molecular Dynamics Method, KL Tang and XG Cui, LANGMUIR, 40, 11829-11842 (2024). (DOI: 10.1021/acs.langmuir.4c00909) (abstract)
Diffusion mechanisms and preferential dynamics of promoter molecules in ZSM-5 zeolite, J Dunn and J Crossley-Lewis and AR McCluskey and F Jackson and C Buda and GJ Sunley and AJ Mulholland and NL Allan, CATALYSIS SCIENCE & TECHNOLOGY, 14, 3674-3681 (2024). (DOI: 10.1039/d4cy00506f) (abstract)
Biomimetic management of bone healing stages: MOFs induce tunable degradability and enhanced angiogenesis-osteogenesis coupling, K Gai and TR Zhang and ZY Xu and GZ Li and ZH He and SH Meng and YX Shi and YH Zhang and Z Zhu and XB Pei and J Wang and QB Wan and H Cai and YJ Li and JY Chen, CHEMICAL ENGINEERING JOURNAL, 493, 152296 (2024). (DOI: 10.1016/j.cej.2024.152296) (abstract)
Unraveling the Hall-Petch to inverse Hall-Petch transition in nanocrystalline high entropy alloys under shock loading, WH Li and MZ Xiang and ZH Aitken and S Chen and YL Xu and XY Yang and QX Pei and J Wang and XY Li and G Vastola and HJ Gao and YW Zhang, INTERNATIONAL JOURNAL OF PLASTICITY, 178, 104010 (2024). (DOI: 10.1016/j.ijplas.2024.104010) (abstract)
Grain boundary junction disclinations in nanoparticles, M Settem and M Islam and AK Srivastav, ACTA MATERIALIA, 274, 120031 (2024). (DOI: 10.1016/j.actamat.2024.120031) (abstract)
Topological characterization of rearrangements in amorphous solids, P Desmarchelier and S Fajardo and ML Falk, PHYSICAL REVIEW E, 109, L053002 (2024). (DOI: 10.1103/PhysRevE.109.L053002) (abstract)
A novel chaotic artificial rabbits algorithm for optimization of constrained engineering problems, E Duzgun and E Acar and AR Yildiz, MATERIALS TESTING, 66, 1449-1462 (2024). (DOI: 10.1515/mt-2024-0097) (abstract)
In-plane thermal conductivity of hexagonal boron nitride from 2D to 3D, JL Tang and JZ Zheng and XH Song and L Cheng and RQ Guo, JOURNAL OF APPLIED PHYSICS, 135, 205105 (2024). (DOI: 10.1063/5.0206028) (abstract)
Adsorption behavior of NH4+ and Mg2+ at kaolinite surfaces: Effect of the ion concentration, NH4+/Mg2+ mixing ratio, and layer charge, XS Shao and CL Peng and GS Wang and L Qin and P Long, ASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING, 19 (2024). (DOI: 10.1002/apj.3106) (abstract)
A systematic study of carbon clustering dynamics for explosives, Y Long and J Chen, PHILOSOPHICAL MAGAZINE, 104, 878-907 (2024). (DOI: 10.1080/14786435.2024.2354890) (abstract)
Engineering Compounds for the Recovery of Critical Elements from Slags: Melt Characteristics of Li5AlO4, LiAlO2, and LiAl5O8, S Hampel and IA Alhafez and T Schirmer and N Merkert and S Wunderlich and A Schnickmann and HJ Li and M Fischlschweiger and UEA Fittschen, ACS OMEGA, 9, 24584-24592 (2024). (DOI: 10.1021/acsomega.4c00723) (abstract)
Nanoscale Adhesion and Material Transfer at 2D MoS2-MoS2 Interfaces Elucidated by In Situ Transmission Electron Microscopy and Atomistic Simulations, SR Toom and T Sato and Z Milne and RA Bernal and YR Jeng and C Muratore and NR Glavin and RW Carpick and JD Schall, ACS APPLIED MATERIALS & INTERFACES, 16, 30506-30520 (2024). (DOI: 10.1021/acsami.4c03208) (abstract)
A Molecular Dynamics Study on the Defect Formation and Mechanical Behavior of Molybdenum Disulfide under Irradiation, YR Shi and W Wang and Q Zhou and QS Xia and DP Hua and ZY Huang and LQ Chai and HF Wang and P Wang, ACS APPLIED MATERIALS & INTERFACES, 16, 29453-29465 (2024). (DOI: 10.1021/acsami.4c05553) (abstract)
Spatially varied stacking fault energy induced low twinning ability in high entropy alloys, SY Weng and WN Han and G Chen and T Fu, JOURNAL OF APPLIED PHYSICS, 135, 205103 (2024). (DOI: 10.1063/5.0177256) (abstract)
A moment tensor potential for lattice thermal conductivity calculations of α and β phases of Ga2O3, N Rybin and A Shapeev, JOURNAL OF APPLIED PHYSICS, 135, 205108 (2024). (DOI: 10.1063/5.0206215) (abstract)
First-principles-based machine learning interatomic potential for molecular dynamics simulations of 2D lateral MoS2/WS2 heterostructures, XJ Liu and BL Wang and K Jia and QJ Wang and D Wang and YC Xiong, JOURNAL OF APPLIED PHYSICS, 135, 205107 (2024). (DOI: 10.1063/5.0201527) (abstract)
An ensemble algorithm based on adaptive chaotic quantum-behaved particle swarm optimization with weibull distribution and hunger games search and its financial application in parameter identification, HQ Ye and JP Dong, APPLIED INTELLIGENCE, 54, 6888-6917 (2024). (DOI: 10.1007/s10489-024-05537-4) (abstract)
A Gauss-Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations, V Klippenstein and N Wolf and NFA van der Vegt, JOURNAL OF CHEMICAL PHYSICS, 160, 204115 (2024). (DOI: 10.1063/5.0203832) (abstract)
The effect of functional groups on the glass transition temperature of atmospheric organic compounds: a molecular dynamics study, P Siachouli and KS Karadima and VG Mavrantzas and SN Pandis, SOFT MATTER, 20, 4783-4794 (2024). (DOI: 10.1039/d4sm00405a) (abstract)
Calculation of grain boundary diffusion coefficients in γ U-Mo using atomistic simulations, AJ Hasan and B Beeler, JOURNAL OF NUCLEAR MATERIALS, 598, 155190 (2024). (DOI: 10.1016/j.jnucmat.2024.155190) (abstract)
Ce-doped copper oxide and copper vanadate Cu3VO4 hybrid for boosting nitrate electroreduction to ammonia, M Zhang and Y Liu and Y Duan and X Liu and YQ Wang, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 671, 258-269 (2024). (DOI: 10.1016/j.jcis.2024.05.189) (abstract)
Rational modification of xanthan gum based on assistance of molecular dynamics simulation, GR Xu and SB Fang and JY Li and X Li and YK Jia and YJ Song and JM Wang and L Wang and HB Zhang, INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES, 271, 132625 (2024). (DOI: 10.1016/j.ijbiomac.2024.132625) (abstract)
Energetical effects of the edges and vertices of face-centered-cubic Pd and Au nanoparticles: A density functional theory study, A Ishii, COMPUTATIONAL MATERIALS SCIENCE, 243, 113122 (2024). (DOI: 10.1016/j.commatsci.2024.113122) (abstract)
Atomistic modelling and experimental study of tensile strength of nanocomposite hydrogel, R Kumar and A Chaurasia and A Tewari and A Parashar, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 277, 109397 (2024). (DOI: 10.1016/j.ijmecsci.2024.109397) (abstract)
Release dynamics of nanodiamonds created by laser-driven shock- compression of polyethylene terephthalate, B Heuser and A Bergermann and MG Stevenson and D Ranjan and ZY He and J Lütgert and S Schumacher and M Bethkenhagen and A Descamps and E Galtier and AE Gleason and D Khaghani and GD Glenn and EF Cunningham and SH Glenzer and NJ Hartley and JA Hernandez and OS Humphries and K Katagiri and HJ Lee and EE Mcbride and K Miyanishi and B Nagler and B Ofori-Okai and N Ozaki and S Pandolfi and CB Qu and PT May and R Redmer and C Schoenwaelder and K Sueda and T Yabuuchi and M Yabashi and B Lukic and A Rack and LMV Zinta and T Vinci and A Benuzzi-Mounaix and A Ravasio and D Kraus, SCIENTIFIC REPORTS, 14, 12239 (2024). (DOI: 10.1038/s41598-024-62367-7) (abstract)
Dissecting cell membrane tension dynamics and its effect on Piezo1-mediated cellular mechanosensitivity using force-controlled nanopipettes, I Lüchtefeld and IV Pivkin and L Gardini and E Zare- Eelanjegh and C Gäbelein and SJ Ihle and AM Reichmuth and M Capitanio and B Martinac and T Zambelli and M Vassalli, NATURE METHODS, 21 (2024). (DOI: 10.1038/s41592-024-02277-8) (abstract)
The role of sawtooth-shaped nano riblets on nanobubble dynamics and collapse-induced erosion near solid boundary, S Rezaee and E Kadivar and O el Moctar, JOURNAL OF MOLECULAR LIQUIDS, 405, 124947 (2024). (DOI: 10.1016/j.molliq.2024.124947) (abstract)
Effects of Micropores on the Vapor Sorption Isotherm and Structural Parameters Characterization of Kaolinite, YJ Wang and LM Hu and ZY Yin, COMPUTERS AND GEOTECHNICS, 172, 106453 (2024). (DOI: 10.1016/j.compgeo.2024.106453) (abstract)
Advancing wastewater treatment from cadmium contamination via functionalized graphene nanosheets, A Khalajiolyaie and CY Jian, JOURNAL OF WATER PROCESS ENGINEERING, 63, 105491 (2024). (DOI: 10.1016/j.jwpe.2024.105491) (abstract)
Ultrahigh thermal conductance of the point contact between amorphous nanowires, RZ Wang and YC Xiong and JK Yang and ZC Liu and SH Li and G Chen and K Chen and XJ Liu, MATERIALS TODAY PHYSICS, 45, 101469 (2024). (DOI: 10.1016/j.mtphys.2024.101469) (abstract)
Dipole Moment Influences the Reversibility and Corrosion of Lithium Metal Anodes, PC Li and ZQ Zhang and ZW Zhao and JQ Li and ZX Xu and H Zhang and G Li, ADVANCED MATERIALS, 36 (2024). (DOI: 10.1002/adma.202406359) (abstract)
In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back, A Aldossary and JA Campos-Gonzalez-Angulo and S Pablo-García and SX Leong and EM Rajaonson and L Thiede and G Tom and A Wang and D Avagliano and A Aspuru-Guzik, ADVANCED MATERIALS, 36 (2024). (DOI: 10.1002/adma.202402369) (abstract)
Proper orthogonal descriptors for multi-element chemical systems, NC Nguyen, JOURNAL OF COMPUTATIONAL PHYSICS, 511, 113102 (2024). (DOI: 10.1016/j.jcp.2024.113102) (abstract)
Effects of Cr on twinning in Ni-based superalloys, VV Borovikov and MI Mendelev and TM Smith and JW Lawson, SCRIPTA MATERIALIA, 250, 116199 (2024). (DOI: 10.1016/j.scriptamat.2024.116199) (abstract)
The influence of Gaussian pinning on the melting scenario of a two- dimensional soft-disk system: First-order versus continuous transition, YD Fomin and EA Gaiduk and EN Tsiok and VN Ryzhov, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 644, 129841 (2024). (DOI: 10.1016/j.physa.2024.129841) (abstract)
Damage and degradation of mechanical properties of polyimide-based materials under atomic oxygen attack: A molecular dynamics simulation study, DH Wei and FL Zeng and JZ Cui, COMPUTATIONAL MATERIALS SCIENCE, 243, 113110 (2024). (DOI: 10.1016/j.commatsci.2024.113110) (abstract)
Chemically disordered uniform promotes negative temperature-dependent superelasticity in shape memory alloys, L Zhao and XF Tao and HX Zong and XD Ding and T Lookman and J Sun, ACTA MATERIALIA, 274, 120030 (2024). (DOI: 10.1016/j.actamat.2024.120030) (abstract)
Modulating water hydrogen bonding within a non-aqueous environment controls its reactivity in electrochemical transformations, RJ Gomes and R Kumar and H Fejzic and B Sarkar and I Roy and CV Amanchukwu, NATURE CATALYSIS, 7, 689-701 (2024). (DOI: 10.1038/s41929-024-01162-z) (abstract)
Dynamical phase transition in models that couple chromatin folding with histone modifications, A Sood and G Schuette and B Zhang, PHYSICAL REVIEW E, 109, 054411 (2024). (DOI: 10.1103/PhysRevE.109.054411) (abstract)
An atomic-scale insight into mechanical enhancement and frictional properties of amorphous/graphene multilayers, DQ Doan and HC Vu and V Nguyen and TQ Vu and V Tran and VT Chu, TRIBOLOGY INTERNATIONAL, 197, 109783 (2024). (DOI: 10.1016/j.triboint.2024.109783) (abstract)
Rapid prediction of grain boundary network evolution in nanomaterials utilizing a generative machine learning approach, YH Wang and A Kazemi and TT Jing and ZM Ding and LK Li and SF Yang, EXTREME MECHANICS LETTERS, 70, 102172 (2024). (DOI: 10.1016/j.eml.2024.102172) (abstract)
Effects of electric double layer on nanoscale boiling: Molecular dynamics approach, YS Huang and M Matsumoto, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 695, 134253 (2024). (DOI: 10.1016/j.colsurfa.2024.134253) (abstract)
Revealing the hidden structure of disordered materials by parameterizing their local structural manifold, TJ Hardin and M Chandross and R Meena and S Fajardo and D Giovanis and I Kevrekidis and ML Falk and MD Shields, NATURE COMMUNICATIONS, 15, 4424 (2024). (DOI: 10.1038/s41467-024-48449-0) (abstract)
Unifying Atoms and Colloids near the Glass Transition through Bond- Order Topology, L Stricker and PM Derlet and AF Demirörs and HR Vutukuri and J Vermant, PHYSICAL REVIEW LETTERS, 132, 218202 (2024). (DOI: 10.1103/PhysRevLett.132.218202) (abstract)
Machine Learning Molecular Dynamics Shows Anomalous Entropic Effect on Catalysis through Surface Pre-melting of Nanoclusters, FQ Gong and YP Liu and Y Wang and WN E and ZQ Tian and J Cheng, ANGEWANDTE CHEMIE- INTERNATIONAL EDITION, 63, e202405379 (2024). (DOI: 10.1002/anie.202405379) (abstract)
Fabricating Ultrastrong Carbon Nanotube Fibers via a Microwave Welding Interface, JK Huang and YZ Guo and XD Lei and B Chen and H Hao and JJ Luo and TZ Sun and MQ Jian and EL Gao and XQ Wu and WG Ma and YL Shao and J Zhang, ACS NANO, 18, 14377-14387 (2024). (DOI: 10.1021/acsnano.4c00522) (abstract)
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A framework for nucleation in electrochemical systems and the effect of surface energy on dendrite growth, M Morey and G Nagaro and A Halder and S Sharifzadeh and E Ryan, JOURNAL OF ENERGY STORAGE, 92, 112144 (2024). (DOI: 10.1016/j.est.2024.112144) (abstract)
Formation and evolution of metastable BCC phase during solidification of CoCrFeNi high-entropy alloy, JB Wu and ZY Hou and PF Zou and KF Li and QH Gao and XX Yang and Z Wang and H Wang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 637, 123039 (2024). (DOI: 10.1016/j.jnoncrysol.2024.123039) (abstract)
Molecular dynamics simulation of thermal conduction across mechanical interfaces with sub-nm roughness, B Gao and ZW Zou and ML Li and ML Hao, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 156, 107622 (2024). (DOI: 10.1016/j.icheatmasstransfer.2024.107622) (abstract)
Modeling steady state rate- and temperature-dependent strain hardening behavior of, WY Zhao and P Steinmann and S Pfaller, MECHANICS OF MATERIALS, 195, 105044 (2024). (DOI: 10.1016/j.mechmat.2024.105044) (abstract)
Molecular dynamics study on mechanical properties of polycaprolactone/ bioactive glass nanocomposites, M Sohrabian and M Vaseghi and SR Eslamloo and M Sameezadeh and B Arab and F Moradi, COMPUTATIONAL MATERIALS SCIENCE, 243, 113098 (2024). (DOI: 10.1016/j.commatsci.2024.113098) (abstract)
Coarse-grained molecular dynamics model of conformationally asymmetric AB diblock copolymers forming lamellar structures, K Hagita and T Murashima, COMPUTATIONAL MATERIALS SCIENCE, 243, 113105 (2024). (DOI: 10.1016/j.commatsci.2024.113105) (abstract)
Effect of Al + MoO 3 nanothermite on RDX performance: An experimental, molecular dynamic and numerical investigation, E Ayoman and H Abdoos, CHEMICAL ENGINEERING JOURNAL, 493, 152428 (2024). (DOI: 10.1016/j.cej.2024.152428) (abstract)
An in-situ investigation on the microstructure and viscosity characteristic of mold flux during slag-metal reaction process, AH Zhao and M Tan and W Liu and GB Zhu and SP Gu and T Li and FC Zhang, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1237, 114653 (2024). (DOI: 10.1016/j.comptc.2024.114653) (abstract)
Predicting the pathways of string-like motions in metallic glasses via path-featurizing graph neural networks, Q Wang and LF Zhang and ZY Zhou and HB Yu, SCIENCE ADVANCES, 10, eadk2799 (2024). (DOI: 10.1126/sciadv.adk2799) (abstract)
Polymer time crystal: Mechanical activation of reversible bonds by low- amplitude high frequency excitations, M Heidari and T Gaichies and L Leibler and M Labousse, SCIENCE ADVANCES, 10, eadn6107 (2024). (DOI: 10.1126/sciadv.adn6107) (abstract)
Observation of a promethium complex in solution, DM Driscoll and FD White and S Pramanik and JD Einkauf and B Ravel and D Bykov and S Roy and RT Mayes and LH Delmau and SK Cary and T Dyke and A Miller and M Silveira and SM Vancleve and SM Davern and S Jansone-Popova and I Popovs and AS Ivanov, NATURE, 629 (2024). (DOI: 10.1038/s41586-024-07267-6) (abstract)
Degree of disorder-regulated ion transport through amorphous monolayer carbon, SZ Liu and R Cao and JN Hu and HF Tian and YH Ma and HL Xue and ZJ Li and ZX Yao and RJ Li and PC Liao and YH Wang and LY Zhang and G Yin and U Sasaki and JJ Guo and LF Wang and XY Zhang and W Zhou and J Chen and WY Fu and L Liu, RSC ADVANCES, 14, 17032-17040 (2024). (DOI: 10.1039/d4ra01523a) (abstract)
A simple model for density anomaly and excess thermodynamic properties of alcohol-like in water-like mixture, LB Krott and MC Barbosa, MOLECULAR PHYSICS, 122 (2024). (DOI: 10.1080/00268976.2024.2352084) (abstract)
Potential Universal Extensional Rheology in Concentrated Polymeric Liquids, NF Jiang, MACROMOLECULES, 57, 5520-5532 (2024). (DOI: 10.1021/acs.macromol.3c02648) (abstract)
Combined Machine Learning and Molecular Dynamics Reveal Two States of Hydration of a Single Functional Group of Cationic Polymeric Brushes, R Ishraaq and TS Akash and S Das, MACROMOLECULES, 57, 5300-5312 (2024). (DOI: 10.1021/acs.macromol.3c02539) (abstract)
Characterizing medium-range order structure of binary silicate glasses using ring analysis and persistent homology, AF Firooz and R Christensen and CAN Biscio and MM Smedskjaer, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 107, 7739-7750 (2024). (DOI: 10.1111/jace.19924) (abstract)
Predicting the quencher concentration of Er3+-doped borate glasses via neighboring glassy compounds, ZJ Lun and MB Wu and D Zuo and SH Xu and DD Chen and ZM Yang, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 107, 5854-5865 (2024). (DOI: 10.1111/jace.19907) (abstract)
How much can ChatGPT really help computational biologists in programming?, CR Rahman and L Wong, JOURNAL OF BIOINFORMATICS AND COMPUTATIONAL BIOLOGY, 22 (2024). (DOI: 10.1142/S021972002471001X) (abstract)
Simulation Study on the Mechanical Behavior of Copper-Silver Alloy with Twinning-Induced Gradient Segregation, F Zhang and L Zhang and G Li and QY Tang and YP Zhao and DS Zhu and DY Wang, JOM, 76, 3864-3871 (2024). (DOI: 10.1007/s11837-024-06640-0) (abstract)
Local dynamics and failure of inhomogeneous polymer networks, ZY Ye and H Zhang and RA Riggleman, SOFT MATTER, 20, 4734-4743 (2024). (DOI: 10.1039/d4sm00087k) (abstract)
Superconducting, plastic, and superionic states driven by four-membered lithium rings in a high-pressure lithium-lead compound, Q Lu and C Ding and QH Jia and SN Pan and JY Shi and Y Han and JJ Wang and XM Wang and DY Xing and J Sun, PHYSICAL REVIEW B, 109, L180507 (2024). (DOI: 10.1103/PhysRevB.109.L180507) (abstract)
Intrinsic Stress Field for Liquid Surfaces, ZF Yuan and BB Laird and CJ Xia and XM Ma and HT Liang and Y Yang, PHYSICAL REVIEW LETTERS, 132, 214001 (2024). (DOI: 10.1103/PhysRevLett.132.214001) (abstract)
Imaging surface structure and premelting of ice Ih with atomic resolution, JN Hong and Y Tian and TC Liang and XM Liu and YZ Song and D Guan and ZX Yan and JD Guo and BZ Tang and DY Cao and J Guo and J Chen and D Pan and LM Xu and EG Wang and Y Jiang, NATURE, 630, 375-+ (2024). (DOI: 10.1038/s41586-024-07427-8) (abstract)
Solvation structure regulation for an ether/ether biphasic electrolyte to balance cathodic and anodic reactions in metal-based batteries, Q Han and SL Jiao and X Liu and TF Bian and Y Zhao, JOURNAL OF MATERIALS CHEMISTRY A, 12, 14679-14687 (2024). (DOI: 10.1039/d3ta07825f) (abstract)
Multiscale modelling of transport in polymer-based reverse- osmosis/nanofiltration membranes: present and future, HC Zhu and A Szymczyk and A Ghoufi, DISCOVER NANO, 19, 91 (2024). (DOI: 10.1186/s11671-024-04020-w) (abstract)
Thermal Transport Phenomena in PEGDA-Based Nanocomposite Hydrogels Using Atomistic and Experimental Techniques, R Kumar and A Tewari and A Parashar, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 5254-5267 (2024). (DOI: 10.1021/acs.jpcb.4c01376) (abstract)
Threshold current density for diffusion-controlled stability of electrolytic surface nanobubbles, YX Zhang and XJ Zhu and JA Wood and D Lohse, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2321958121 (2024). (DOI: 10.1073/pnas.2321958121) (abstract)
Tuning Secondary Bonding Forces for Accelerated Dispersion of Cellulose Nanofibers, SJ Guo and XY Yuan and XZ Zhang and SZ Zhu, MACROMOLECULES, 57, 5389-5397 (2024). (DOI: 10.1021/acs.macromol.3c02365) (abstract)
Topological Biopassive Brushes. From Linear to Cyclic, from Atomistic to Coarse-Grained Poly(2-ethyl-2-oxazoline), AA Galata and M Kröger, MACROMOLECULES, 57, 5313-5329 (2024). (DOI: 10.1021/acs.macromol.4c00174) (abstract)
Hydrodynamic slip characteristics of shear-driven water flow in nanoscale carbon slits, AA Shuvo and LE Paniagua-Guerra and X Yang and B Ramos-Alvarado, JOURNAL OF CHEMICAL PHYSICS, 160, 194704 (2024). (DOI: 10.1063/5.0197271) (abstract)
On the selective formation of cubic tetrastack crystals from tetravalent patchy particles, L Baran and D Tarasewicz and DM Kaminski and A Patrykiejew and W Rzysko, JOURNAL OF CHEMICAL PHYSICS, 160, 194707 (2024). (DOI: 10.1063/5.0200193) (abstract)
Enhancing surface strength of tungsten by gradient nano-grained structure, DQ Xu and ZF Huang and LK Xu and GC Yin and YJ Lin and Q Shen and F Chen, JOURNAL OF APPLIED PHYSICS, 135, 195101 (2024). (DOI: 10.1063/5.0191162) (abstract)
Selective activation of methane on hydroxyapatite surfaces: Insights from machine learning and density functional theory, J Wang and XR Yan and X Wang and ML Yang and DG Xu, NANO ENERGY, 127, 109762 (2024). (DOI: 10.1016/j.nanoen.2024.109762) (abstract)
Activity-driven chromatin organization during interphase: Compaction, segregation, and entanglement suppression, B Chan and M Rubinstein, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2401494121 (2024). (DOI: 10.1073/pnas.2401494121) (abstract)
Wetting behavior of Cu droplets on Fe Surfaces: Insights from molecular dynamics simulations, LY Cheng and HJ Mei and L Chen and FF Wang and BQ Wu and Y Yang and JF Li and LT Kong, COMPUTATIONAL MATERIALS SCIENCE, 242, 113106 (2024). (DOI: 10.1016/j.commatsci.2024.113106) (abstract)
Elastic stress field solution of helical dislocation lines in BCC Iron: A three-dimensional anisotropic linear elasticity study, H Ghaffarian and D Jang, COMPUTATIONAL MATERIALS SCIENCE, 242, 113094 (2024). (DOI: 10.1016/j.commatsci.2024.113094) (abstract)
Reducing Kapitza resistance of graphene-paraffin interfaces by alkyl functionalisation, MW Boomstra and BJ Geurts and AV Lyulin, CHEMICAL PHYSICS LETTERS, 846, 141341 (2024). (DOI: 10.1016/j.cplett.2024.141341) (abstract)
Strain hardening behavior in T-carbon: A molecular dynamics study, RH Zhou and LC Bai and CJ Huang and N Srikanth and MS Wu, MATERIALS & DESIGN, 242, 113028 (2024). (DOI: 10.1016/j.matdes.2024.113028) (abstract)
Parallel implementation of LS-DEM with hybrid MPI plus OpenMP, P Tan and N Sitar, COMPUTERS AND GEOTECHNICS, 172, 106408 (2024). (DOI: 10.1016/j.compgeo.2024.106408) (abstract)
Molecular dynamic studies of the micromechanical response of titanium- aluminum layered twin structures and graphene, TH Gao and H Huang and J Huang and Q Chen and QQ Xiao, MECHANICS OF MATERIALS, 195, 105050 (2024). (DOI: 10.1016/j.mechmat.2024.105050) (abstract)
Thermal conductivity and structural behavior of confined H2 from molecular dynamics simulation, F Yousefi and O Farzadian and M Shafiee, NANOTECHNOLOGY, 35, 215403 (2024). (DOI: 10.1088/1361-6528/ad2814) (abstract)
A Molecular Dynamics Study of Mechanical and Conformational Properties of Conjugated Polymer Thin Films, Y Wang and ZF Li and KM Niu and WJ Xia and A Giuntoli, MACROMOLECULES, 57, 5130-5142 (2024). (DOI: 10.1021/acs.macromol.4c00232) (abstract)
Uniting Ultrahigh Plasticity with Near-Theoretical Strength in Submicron-Scale Si via Surface Healing, W Xu and JH Yu and J Ding and YN Guo and L Deng and LQ Zhang and XX Wan and SC Zheng and YC Wang and ZW Shan, ADVANCED FUNCTIONAL MATERIALS, 34 (2024). (DOI: 10.1002/adfm.202404694) (abstract)
Complete Diagram of Conformational Regimes for Polyampholytic Disordered Proteins, AM Rumyantsev and AA Gavrilov and A Johner, MACROMOLECULES, 57, 5533-5544 (2024). (DOI: 10.1021/acs.macromol.4c00429) (abstract)
Toward a Better Understanding of the Poly(glycerol sebacate)-Water Interface, X Davoy and J Devémy and S Garruchet and A Dequidt and P Hauret and P Malfreyt, LANGMUIR, 40, 11599-11609 (2024). (DOI: 10.1021/acs.langmuir.4c00797) (abstract)
Fast Water Desalination with a Graphene-MoS2 Nanoporous Heterostructure, OB Farimani and ZL Cao and AB Farimani, ACS APPLIED MATERIALS & INTERFACES, 16, 29355-29363 (2024). (DOI: 10.1021/acsami.4c01960) (abstract)
Simultaneous effect of grain size and indenter dimension on the dislocation nucleation and growth in nanoindentation and nanoscratch processes, M Chamani, EUROPEAN PHYSICAL JOURNAL PLUS, 139, 426 (2024). (DOI: 10.1140/epjp/s13360-024-05251-7) (abstract)
Microscopic theory for nonequilibrium correlation functions in dense active fluids, VE Debets and L Sarfati and T Voigtmann and LMC Janssen, PHYSICAL REVIEW E, 109, 054605 (2024). (DOI: 10.1103/PhysRevE.109.054605) (abstract)
Molecular dynamics simulation of thermal transport properties of phonons at interface of Au-TiO2 photoelectrode, LX Sang and ZK Li, ACTA PHYSICA SINICA, 73, 103105 (2024). (DOI: 10.7498/aps.73.20240026) (abstract)
A novel hybrid model for species distribution prediction using neural networks and Grey Wolf Optimizer algorithm, HT Zhang and TT Yang and WT Wang, SCIENTIFIC REPORTS, 14, 11505 (2024). (DOI: 10.1038/s41598-024-62285-8) (abstract)
Theoretical study of the structural and energetic properties of Ce1-xZrxO2 nanoparticles via molecular dynamics simulations, MN Santos and TC Lourenco and M Mocelim and JLF Da Silva, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 17838-17853 (2024). (DOI: 10.1039/d4cp01137f) (abstract)
Effect of hydrogen on microstructure evolution and properties of high- strain pipeline steel under cyclic strain loading, K Xu and YL Ma and SY Huang and HR Zhang and G Wang and GY Qiao and FR Xiao and LX Li, CORROSION SCIENCE, 234, 112148 (2024). (DOI: 10.1016/j.corsci.2024.112148) (abstract)
Formation and growth of transition metal carbides in ferrite, RJ Slooter and MHF Sluiter and WGT Kranendonk and C Bos, COMPUTATIONAL MATERIALS SCIENCE, 242, 113097 (2024). (DOI: 10.1016/j.commatsci.2024.113097) (abstract)
On the molecular mechanisms of H2/N2 uptake in confined ionic liquids: A computational study, M Otero-Lema and R Lois-Cuns and P Martínez- Crespo and A Rivera-Pousa and H Montes-Campos and T Méndez-Morales and LM Varela, JOURNAL OF MOLECULAR LIQUIDS, 405, 124909 (2024). (DOI: 10.1016/j.molliq.2024.124909) (abstract)
Permeation of niobium through grain boundaries in copper, E Sheu and TY Liu and DJ Williams and JK Baldwin and MJ Demkowicz, ACTA MATERIALIA, 274, 120002 (2024). (DOI: 10.1016/j.actamat.2024.120002) (abstract)
The Effects of Edge Dislocations on The Corrosion Behavior of Pure Iron in Liquid Lead-Bismuth Eutectic: A Molecular Dynamics Study, LM Chen and SJ Liu and L Wang and SY Gan and CM Wen and JQ Li and ZZ Wu and XX He and S Xu and ZY Deng and V Krsjak and N Daghbouj and QL Cao and BS Li, ANNALS OF NUCLEAR ENERGY, 206, 110644 (2024). (DOI: 10.1016/j.anucene.2024.110644) (abstract)
Wear behaviors and plastic deformation mechanisms induced by nano- grinding of indium-doped gallium nitride single crystal, TK Li and PF Zhao and FL Shang, TRIBOLOGY INTERNATIONAL, 197, 109791 (2024). (DOI: 10.1016/j.triboint.2024.109791) (abstract)
Pyrolysis mechanism of a highly branched bio-derived fuel and its blends with aviation kerosene (RP-3), BX Deng and XY Chang and YJ Wang and QZ Chu and DP Chen, JOURNAL OF THE ENERGY INSTITUTE, 115, 101676 (2024). (DOI: 10.1016/j.joei.2024.101676) (abstract)
Heterogeneous nucleation of polyethylene crystals on binary hexagonal nanoplatelets, NW Volchko and GC Rutledge, JOURNAL OF MATERIALS SCIENCE, 59, 8852-8873 (2024). (DOI: 10.1007/s10853-024-09683-5) (abstract)
HFCCW: A Novel Hybrid Filter-Clustering-Coevolutionary Wrapper Feature Selection Approach for Network Anomaly Detection, N Sharma and B Arora, INTERNATIONAL JOURNAL OF MACHINE LEARNING AND CYBERNETICS, 15, 4887-4922 (2024). (DOI: 10.1007/s13042-024-02187-3) (abstract)
Effect of crystal orientation on the scratching behavior of γ-TiAl alloy nanowires by molecular dynamics simulation, HZ Xu and H Cao and QQ Huang and BC Zhou and HY Li and RC Feng and WK Chen and CL Lei, VACUUM, 226, 113192 (2024). (DOI: 10.1016/j.vacuum.2024.113192) (abstract)
Effect of Nb solutes on the Kolbe mechanism for microtwinning in Ni- based superalloys, VV Borovikov and MI Mendelev and NA Zarkevich and TM Smith and JW Lawson, INTERNATIONAL JOURNAL OF PLASTICITY, 178, 104004 (2024). (DOI: 10.1016/j.ijplas.2024.104004) (abstract)
Polarization-driven band topology evolution in twisted MoTe2 and WSe2, XW Zhang and C Wang and XY Liu and YY Fan and T Cao and D Xiao, NATURE COMMUNICATIONS, 15, 4223 (2024). (DOI: 10.1038/s41467-024-48511-x) (abstract)
Enhancements in thermal properties of binary alkali chloride salt by Al2O3 nanoparticles for thermal energy storage, ZZ Huang and Q Li and Y Qiu, ENERGY, 301, 131584 (2024). (DOI: 10.1016/j.energy.2024.131584) (abstract)
A molecular dynamics study of thin water layer boiling on a plate with mixed wettability and nonlinearly increasing wall temperature, H Zhao and LP Zhou and XZ Du, JOURNAL OF MOLECULAR LIQUIDS, 405, 125014 (2024). (DOI: 10.1016/j.molliq.2024.125014) (abstract)
Comparative Retention Analysis of Intercalated Cations Inside the Interlayer Gallery of Lamellar and Nonlamellar Graphene Oxide Membranes in Reverse Osmosis Process: A Molecular Dynamics Study, PR Reddy and KA Reddy and A Kumar, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 5218-5227 (2024). (DOI: 10.1021/acs.jpcb.4c01623) (abstract)
Colloid Transport in Bicontinuous Nanoporous Media, AY Liang and C Liu and PS Branicio, LANGMUIR, 40, 10868-10883 (2024). (DOI: 10.1021/acs.langmuir.4c00037) (abstract)
Investigating the pressure-induced evolution of solid electrolyte interphase on Li metal anodes: A ReaxFF molecular dynamics study, YX Fan and HY Chen and CJ Yang and Z Yang and S Li and ZW Xu and BY Li and ZY Chen and ZH Shang and SX Zheng and Q Li, JOURNAL OF ENERGY STORAGE, 91, 111966 (2024). (DOI: 10.1016/j.est.2024.111966) (abstract)
Thermomechanical dissipative behaviour of CuZr metallic glasses, M Sepulveda-Macias and G Molnár and A Tanguy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 636, 123028 (2024). (DOI: 10.1016/j.jnoncrysol.2024.123028) (abstract)
Electrolyte transport in lithium-ion battery systems with nanoporous polyethylene separators: Insights from molecular dynamics simulations, T Zheng and Y Zhang and NB Huang and HC Zhang, COMPUTATIONAL MATERIALS SCIENCE, 242, 113099 (2024). (DOI: 10.1016/j.commatsci.2024.113099) (abstract)
Multi-methodological analysis of hydrogen desorption from graphene, F Delfino and C Ros and SM Palardonio and NM Carretero and S Murcia-López and JR Morante and J Martorell and ZG Fthenakis and MF Sgroi and V Tozzini and L Bellucci, CARBON, 277, 119211 (2024). (DOI: 10.1016/j.carbon.2024.119211) (abstract)
Atomic insights into the solid-state amorphization mechanism of amorphous/crystalline dual-phase Mg alloys, XY Li and HY Song and YL Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 30, 7203-7213 (2024). (DOI: 10.1016/j.jmrt.2024.05.116) (abstract)
Thermophysical properties of the SPC/E model of water between 250 and 400 K at pressures up to 1000 MPa, B Jasiok and AA Pribylov and EB Postnikov and P Friant-Michel and C Millot, FLUID PHASE EQUILIBRIA, 584, 114118 (2024). (DOI: 10.1016/j.fluid.2024.114118) (abstract)
Anisotropic and Non-Gaussian Diffusion of Thin Nanorods in Polymer Networks, YL Chen and ZJ Xiang and HZ Ren and FQ Guo and V Ganesan and J Liu, MACROMOLECULES, 57, 5105-5118 (2024). (DOI: 10.1021/acs.macromol.4c00635) (abstract)
Unraveling the Phosphorus Adsorption Mechanisms in Three-dimensional Reduced Graphene Oxide Materials, PRB Côrtes and MB Leao and GLR Reis and DD de Vargas and GF Murillo and MH Köhler and CFD Jauris, LANGMUIR, 40, 11173-11183 (2024). (DOI: 10.1021/acs.langmuir.4c00810) (abstract)
Effects of Nonequilibrium Atomic Structure on Ionic Diffusivity in LLZO: A Classical and Machine Learning Molecular Dynamics Study, AC Grieder and K Kim and LF Wan and J Chapman and BC Wood and N Adelstein, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 8560-8570 (2024). (DOI: 10.1021/acs.jpcc.4c00171) (abstract)
Unveiling Core-Shell Structure Formation in a Ni3Fe Nanoparticle with In Situ Multi-Bragg Coherent Diffraction Imaging, C Chatelier and C Atlan and M Dupraz and S Leake and N Li and TU Schülli and M Levi and E Rabkin and L Favre and S Labat and J Eymery and MI Richard, ACS NANO, 18, 13517-13527 (2024). (DOI: 10.1021/acsnano.3c11534) (abstract)
Cyclic Wear Reliability of 2D Monolayers, N Barri and A Rastogi and MA Islam and B Kumral and PG Demingos and M Onodera and T Machida and CV Singh and T Filleter, ACS APPLIED MATERIALS & INTERFACES, 16, 27979-27987 (2024). (DOI: 10.1021/acsami.4c04495) (abstract)
Instant3D: Instant Text-to-3D Generation, M Li and P Zhou and JW Liu and J Keppo and M Lin and SC Yan and XY Xu, INTERNATIONAL JOURNAL OF COMPUTER VISION, 132, 4456-4472 (2024). (DOI: 10.1007/s11263-024-02097-5) (abstract)
Molecular dynamics study of hydrogen Cottrell atmosphere in aluminum: Influence of solute-solute interactions in the dislocation core, C Nowak and CD Spataru and K Chu and XW Zhou and RB Sills, PHYSICAL REVIEW MATERIALS, 8, 055404 (2024). (DOI: 10.1103/PhysRevMaterials.8.055404) (abstract)
A new compositional microscopic degree of freedom at grain boundaries in complex compounds: a case study in spinel, P Hatton and BP Uberuaga, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 16125-16138 (2024). (DOI: 10.1039/d4cp01070a) (abstract)
Ultramicroporous cardo-pendant polyamide nanofilms for enhanced organic solvent nanofiltration, FP Li and JQ Li and HK Guo and WL Feng and JY Wang and CJ Fang and LP Zhu, JOURNAL OF MEMBRANE SCIENCE, 704, 122879 (2024). (DOI: 10.1016/j.memsci.2024.122879) (abstract)
Influence of spatial coherence on phonon transmission across aperiodically arranged interfaces, T Maranets and M Nasiri and Y Wang, PHYSICS LETTERS A, 512, 129572 (2024). (DOI: 10.1016/j.physleta.2024.129572) (abstract)
Revealing the critical role of vanadium in radiation damage of tungsten-based alloys, GY Wei and J Byggmaestar and JZ Cui and K Nordlund and JL Ren and F Djurabekova, ACTA MATERIALIA, 274, 119991 (2024). (DOI: 10.1016/j.actamat.2024.119991) (abstract)
Artificial neural network for deciphering the structural transformation of condensed ZnO by extended x-ray absorption fine structure spectroscopy, JW Liao and JJ Pei and GK Zhang and PF An and SQ Chu and YY Ji and H Huang and J Zhang and JC Dong, JOURNAL OF PHYSICS-CONDENSED MATTER, 36, 195402 (2024). (DOI: 10.1088/1361-648X/ad2589) (abstract)
Predicting materials properties with generative models: applying generative adversarial networks for heat flux generation, Q Kong and Y Shibuta, JOURNAL OF PHYSICS-CONDENSED MATTER, 36, 195901 (2024). (DOI: 10.1088/1361-648X/ad258b) (abstract)
Effects of crack-γ/γ′ interface relative distributions on the deformation and crack growth behaviors of a nickel-based superalloy, XM Qin and WJ Yan and YL Liang and F Li, RSC ADVANCES, 14, 15953-15963 (2024). (DOI: 10.1039/d4ra02723j) (abstract)
Investigation of the surface characteristics of WC-Co structures under Local E-beam irradiation via experiments and molecular dynamics simulations, D Kim and T Yi, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 85, 91-99 (2024). (DOI: 10.1007/s40042-024-01091-x) (abstract)
Structural, Solvent Quality Changes and Flow Regulation through PEO- Grafted Gold Nanopore, G Chen, MACROMOLECULES, 57, 4855-4866 (2024). (DOI: 10.1021/acs.macromol.4c00163) (abstract)
Experiment-Driven Atomistic Materials Modeling: A Case Study Combining X-Ray Photoelectron Spectroscopy and Machine Learning Potentials to Infer the Structure of Oxygen-Rich Amorphous Carbon, T Zarrouk and R Ibragimova and AP Bartók and MA Caro, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 14645-14659 (2024). (DOI: 10.1021/jacs.4c01897) (abstract)
Assessment of Anharmonicities in Clusters: Developing and Validating a Minimum-Information Partition Function, R Halonen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 4099-4114 (2024). (DOI: 10.1021/acs.jctc.4c00121) (abstract)
Desalination Performance of MoS2 Membranes with Different Single-Pore Sizes: A Molecular Dynamics Simulation Study, B Wu and ZL Song and YY Xiang and HL Sun and HY Yao and JL Chen, ACS OMEGA, 9, 22851-22857 (2024). (DOI: 10.1021/acsomega.4c01208) (abstract)
Taking a Tailored Approach to Material Design: A Mechanistic Study of the Selective Localization of Phase-Separated Graphene Microdomains, SH He and B Demir and P Bouzy and N Stone and C Ward and I Hamerton, ACS APPLIED MATERIALS & INTERFACES, 16, 27694-27704 (2024). (DOI: 10.1021/acsami.4c05666) (abstract)
Study on structure and viscosity evolution mechanism of titanium- containing iron liquid in full viscosity range, XY Fan and YN Huang and SC Gao and JL Zhang, IRONMAKING & STEELMAKING, 51, 1065-1074 (2024). (DOI: 10.1177/03019233241251605) (abstract)
Capillary Condensation Mediated Fluidic Straining for Enhanced Bacterial Inactivation, YY Zhao and HB A and YH Cheung and YT Lam and JY Tang and H Li and ZB Yang and JH Xin, ADVANCED FUNCTIONAL MATERIALS, 34 (2024). (DOI: 10.1002/adfm.202314581) (abstract)
The origin of exceptionally large ductility in molybdenum alloys dispersed with irregular-shaped La2O3 nano-particles, YJ Chen and Y Fang and PM Cheng and XX Ke and MC Zhang and JW Zou and J Ding and BZ Zhang and L Gu and QH Zhang and G Liu and Q Yu, NATURE COMMUNICATIONS, 15, 4105 (2024). (DOI: 10.1038/s41467-024-48439-2) (abstract)
Free-form acoustic topological waveguides enabled by topological lattice defects, Y Wang and Y Ge and YJ Lu and S Gu and YJ Guan and QR Si and SQ Yuan and Q Wang and HX Sun and HR Xue, PHYSICAL REVIEW B, 109, L180101 (2024). (DOI: 10.1103/PhysRevB.109.L180101) (abstract)
Viscosity and structure studies of iron-based quaternary melts: The effect of P, XY Fan and SC Gao and JL Zhang and KX Jiao, JOURNAL OF MOLECULAR LIQUIDS, 404, 124842 (2024). (DOI: 10.1016/j.molliq.2024.124842) (abstract)
Effect of three-stage heat treatment on mechanical properties and micro-deformation mechanism of TC4 titanium alloy welded joint, R Su and HZ Li and DR Wang and JQ Guo and CW Wang and ZR Li and H Zeng and ZT Sun and H Chen, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 30, 6753-6770 (2024). (DOI: 10.1016/j.jmrt.2024.05.060) (abstract)
Pressure-driven enhancement of phonon contribution to the thermal conductivity of Iridium, N Bhatt and P Karna and S Thakur and A Giri, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 229, 125673 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125673) (abstract)
Cluster expansion by transfer learning for phase stability predictions, A Dana and L Mu and S Gelin and SB Sinnott and I Dabo, COMPUTATIONAL MATERIALS SCIENCE, 242, 113073 (2024). (DOI: 10.1016/j.commatsci.2024.113073) (abstract)
Correlation of rare earth coordination and spectral properties in Er3+doped Na2O-Al2O3-SiO2 glasses with different Al2O3 concentrations by molecular dynamics simulations, B Charfi and A Herrmann and M Zekri and M Qasymeh and K Damak and R Maâlej, JOURNAL OF LUMINESCENCE, 273, 120676 (2024). (DOI: 10.1016/j.jlumin.2024.120676) (abstract)
Microscopic mechanism of CO2 huff-n-puff promoting shale oil mobilization in nanopores, YF Yang and HS Song and YW Li and FG Liu and Q Zhang and JL Wang and G Imani and L Zhang and H Sun and JJ Zhong and K Zhang and J Yao, FUEL, 371, 131841 (2024). (DOI: 10.1016/j.fuel.2024.131841) (abstract)
Hydrogen-methane transport in clay nanopores: Insights from molecular dynamics simulations, S Wang and SQ Pan and YB Tang and Y Mu and YC Gao and K Wang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 69, 1450-1459 (2024). (DOI: 10.1016/j.ijhydene.2024.05.113) (abstract)
Molecular dynamics simulation and mechanical properties study of TiO2/polyisoprene composites, Z Tai and ZX Guo and WJ Niu and GB Chai and C Qin and YC Li, POLYMER COMPOSITES, 45, 11376-11389 (2024). (DOI: 10.1002/pc.28571) (abstract)
Preferential composition during nucleation and growth in multi- principal element alloys, S Mishra and A Strachan, JOURNAL OF APPLIED PHYSICS, 135, 183102 (2024). (DOI: 10.1063/5.0181330) (abstract)
Atomistic-level analysis of nanoindentation-induced plasticity in arc- melted NiFeCrCo alloys: The role of stacking faults, FJ Domníguez- Gutiérrez and A Olejarz and ML Dos Reis and E Wyszkowska and D Kalita and WY Huo and I Jozwik and L Kurpaska and S Papanikolaou and MJ Alava and K Muszka, JOURNAL OF APPLIED PHYSICS, 135, 185101 (2024). (DOI: 10.1063/5.0200717) (abstract)
Study of Surface Chemistry, Temperature and Strain Rate on the Tensile Properties of Monolayer Graphene Oxide, Z Tai and ZX Guo and WJ Niu and Q Chen and GB Chai and JG Liang and YC Li, NANO, 19 (2024). (DOI: 10.1142/S1793292024500383) (abstract)
Dynamics of growing carbon nanotube interfaces probed by machine learning-enabled molecular simulations, D Hedman and B McLean and C Bichara and S Maruyama and JA Larsson and F Ding, NATURE COMMUNICATIONS, 15, 4076 (2024). (DOI: 10.1038/s41467-024-47999-7) (abstract)
Thermal Transport across Liquid-Solid Interface with a Single-Atomic Structure Based on the Radial Density Depletion Length at a Surface Solid Atom, Y Motokawa and K Fujiwara and M Shibahara, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 8440-8448 (2024). (DOI: 10.1021/acs.jpcc.4c00637) (abstract)
Molecular Dynamics Simulation of Complex Reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) Software Package, S Kaiser and Z Yue and YX Peng and TD Nguyen and SJ Chen and D Teng and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 4959-4974 (2024). (DOI: 10.1021/acs.jpcb.4c01987) (abstract)
Thermal transport of confined water molecules in quasi-one-dimensional nanotubes, S Imamura and Y Kobayashi and E Yamamoto, JOURNAL OF CHEMICAL PHYSICS, 160, 184503 (2024). (DOI: 10.1063/5.0197041) (abstract)
Dielectric response of metal-organic frameworks as a function of confined guest species investigated by molecular dynamics simulations, BF Jahromi and R Schmid, JOURNAL OF CHEMICAL PHYSICS, 160, 184119 (2024). (DOI: 10.1063/5.0203820) (abstract)
Development of a ReaxFF reactive force field for ternary phosphate- based bioactive glasses, Z Fallah and JK Christi, JOURNAL OF CHEMICAL PHYSICS, 160, 184505 (2024). (DOI: 10.1063/5.0204589) (abstract)
Deep-learning interatomic potential for iron at extreme conditions, Z Li and S Scandolo, PHYSICAL REVIEW B, 109, 184108 (2024). (DOI: 10.1103/PhysRevB.109.184108) (abstract)
Liquid-liquid transition and ice crystallization in a machine- learned coarse- grained water model, D Dhabal and R Kumar and V Molinero, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2322853121 (2024). (DOI: 10.1073/pnas.2322853121) (abstract)
Theoretical investigation of (La4O6)n, (La2Ce2O7)n, and (Ce4O8)n nanoclusters (n=10, 18): Temperature effects and O-vacancy formation, M Mocelim and MN Santos and AFB Bittencourt and TC Lourenco and JLF Da Silva, JOURNAL OF CHEMICAL PHYSICS, 160, 184305 (2024). (DOI: 10.1063/5.0196840) (abstract)
Transferable local density-dependent friction in tert-butanol/water mixtures, M Mathes and V Klippenstein and NFA van der Vegt, JOURNAL OF CHEMICAL PHYSICS, 160, 184504 (2024). (DOI: 10.1063/5.0205020) (abstract)
Investigations on microstructure and properties of five TiZr-based refractory multi-principal element alloys for clinical metallic biomaterials, JJ Gong and JY Liu and XQ Song and Y Li and YX Wang and Z Chen, JOURNAL OF ALLOYS AND COMPOUNDS, 995, 174823 (2024). (DOI: 10.1016/j.jallcom.2024.174823) (abstract)
Enhanced thermal conductivity and mechanical property via improvement of hydrogen bonding between hexagonal boron nitride and aramid copolymer, H Jeong and J Lyu and H Choi and MW Kim and J Kim and H Yoo and Y Lee and JH Youk and HG Chae, COMPOSITES SCIENCE AND TECHNOLOGY, 253, 110652 (2024). (DOI: 10.1016/j.compscitech.2024.110652) (abstract)
Anomalous strain dependence of phononic friction between black phosphorus layers, Y Dong and XY Tang and FT Yang and JG Wang and Y Tao and YF Liu and B Shi, TRIBOLOGY INTERNATIONAL, 196, 109754 (2024). (DOI: 10.1016/j.triboint.2024.109754) (abstract)
Interatomic potentials for graphene reinforced metal composites: Optimal choice, LR Safina and EA Rozhnova and KA Krylova and RT Murzaev and JA Baimova, COMPUTER PHYSICS COMMUNICATIONS, 301, 109235 (2024). (DOI: 10.1016/j.cpc.2024.109235) (abstract)
Molecular dynamics simulation on bubble nucleation and boiling heat transfer of R1336mzz(Z) nanofilm with varying boundary heating rates, XW Lin and XG Zhu and J Yin and MY Shi and Y Liu and B Chen and ZF Zhou, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 155, 107567 (2024). (DOI: 10.1016/j.icheatmasstransfer.2024.107567) (abstract)
Construction of a neural network potential for SiC and its application in uniaxial tension simulations, YZ Du and CW Hao and ZC Meng and CL Wang and KL Peng and Y Tian and WS Duan and L Yang and P Lin and S Zhang, COMPUTATIONAL MATERIALS SCIENCE, 242, 113078 (2024). (DOI: 10.1016/j.commatsci.2024.113078) (abstract)
Bioinspired Flexible Hydrogelation with Programmable Properties for Tactile Sensing, YX Wang and Q Geng and H Lyu and WXP Sun and XY Fan and K Ma and K Wu and JH Wang and YC Wang and DQ Mei and CC Guo and P Xiu and DY Pan and K Tao, ADVANCED MATERIALS, 36 (2024). (DOI: 10.1002/adma.202401678) (abstract)
Tuning the Electronic Characteristics of Monolayer MoS2-Based Transistors by Ion Irradiation: The Role of the Substrate, Z Fekri and P Chava and G Hlawacek and M Ghorbani-Asl and S Kretschmer and W Awan and V Mootheri and T Venanzi and N Sycheva and A George and A Turchanin and K Watanabe and T Taniguchi and M Helm and AV Krasheninnikov and A Erbe, ADVANCED ELECTRONIC MATERIALS, 10 (2024). (DOI: 10.1002/aelm.202400037) (abstract)
Modulating Thermal Conductivity via Targeted Phonon Excitation, X Wan and DK Pan and ZC Zong and YJ Qin and JT Lü and S Volz and LF Zhang and N Yang, NANO LETTERS, 24, 6889-6896 (2024). (DOI: 10.1021/acs.nanolett.4c00478) (abstract)
Competing Reaction Mechanisms of Peptide Bond Formation in Water Revealed by Deep Potential Molecular Dynamics and Path Sampling, R David and I Tuñón and D Laage, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 14213-14224 (2024). (DOI: 10.1021/jacs.4c03445) (abstract)
Unraveling the Regimes of Interfacial Thermal Conductance at a Solid/Liquid Interface, A El-Rifai and S Perumanath and MK Borg and R Pillai, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 8408-8417 (2024). (DOI: 10.1021/acs.jpcc.4c00536) (abstract)
Metal Nanogap Memory: Performances and Switching Mechanism, ZZ Tian and GW Yao and ZY Ren and DC Yu and JJ Tian and MC Li and P Peng and LM Ren and F Liu and YY Fu, ACS APPLIED MATERIALS & INTERFACES, 16, 26360-26373 (2024). (DOI: 10.1021/acsami.4c01597) (abstract)
A many-body dissipative particle dynamics simulation of flow performance in capillary channel, L Xing and YJ Zhang, COMPUTATIONAL MATERIALS SCIENCE, 242, 113080 (2024). (DOI: 10.1016/j.commatsci.2024.113080) (abstract)
Machine-learning enhanced thermal stability investigation of single Shockley stacking faults in 4H-SiC, HN Chen and WY Kang and W Lin and JY Kang, COMPUTATIONAL MATERIALS SCIENCE, 242, 113077 (2024). (DOI: 10.1016/j.commatsci.2024.113077) (abstract)
Decomposition and determination of thermal conductivity of MOFs with fluid molecules via equilibrium molecular dynamics, H Ito and K Fujiwara and M Shibahara, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 228, 125676 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125676) (abstract)
Coalescence-enhanced melting in the incipient stage of surface melting, CT Nguyen and DT Ho and SY Kim, COMPUTATIONAL MATERIALS SCIENCE, 242, 113092 (2024). (DOI: 10.1016/j.commatsci.2024.113092) (abstract)
Unveiling the interaction regimes between atomic oxygen and amorphous carbon surface depending on incident energy, PF Shi and L Chen and JX Xu and LM Qian and M Kubo and Y Wang, CARBON, 226, 119229 (2024). (DOI: 10.1016/j.carbon.2024.119229) (abstract)
Origin of the surface facet dependence in the thermal degradation of the diamond (111) and (100) surfaces in vacuum investigated by machine learning molecular dynamics simulations, JIG Enriquez and HH Halim and T Yamasaki and M Michiuchi and K Inagaki and M Geshi and I Hamada and Y Morikawa, CARBON, 226, 119223 (2024). (DOI: 10.1016/j.carbon.2024.119223) (abstract)
Mechanism of solute hardening and dislocation debris-me diate d ductilization in Nb-Si alloy, BQ Li and IJ Beyerlein and S Shinzato and S Ogata and WZ Han, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 203, 167-179 (2024). (DOI: 10.1016/j.jmst.2024.03.052) (abstract)
Gas-surface interaction features under effects of gas-gas molecules interaction in high-speed flows, RL Tao and ZH Wang, CHINESE JOURNAL OF AERONAUTICS, 37, 228-242 (2024). (DOI: 10.1016/j.cja.2024.01.038) (abstract)
Tuning instability in suspended monolayer 2D materials, Y Hou and JZ Zhou and ZZ He and JZ Chen and MY Zhu and HA Wu and Y Lu, NATURE COMMUNICATIONS, 15, 4033 (2024). (DOI: 10.1038/s41467-024-48345-7) (abstract)
Advancing Thermal Conductivity Prediction of Metallic Materials by Integrating Molecular Dynamics Simulation with Machine Learning, Q Kong and Y Shibut, MATERIALS TRANSACTIONS, 65, 790-797 (2024). (DOI: 10.2320/matertrans.MT-M2024021) (abstract)
Microscopic insights on liquid-vapor phase change phenomena of R1336mzz(Z) nanofilm through molecular dynamics simulations, XW Lin and QD Wang and XG Zhu and MY Shi and ZF Zhou, JOURNAL OF MOLECULAR LIQUIDS, 404, 124993 (2024). (DOI: 10.1016/j.molliq.2024.124993) (abstract)
The role of Ti in mitigating thermal expansion of silica from molecular dynamics simulations, Y Tian and F Wang and HJ Liu and WG Zheng and XW Deng, INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE, 15, 430-439 (2024). (DOI: 10.1111/ijag.16667) (abstract)
Abnormally High Graphitic Crystallization of Cellulose Nanocrystals, JE Lee and WC Jeon and YE Kim and GH Lee and J Kim and MJ Kim and SM Lee and SH Kweon and SK Kwak and HG Chae, ACS APPLIED MATERIALS & INTERFACES, 16, 26580-26589 (2024). (DOI: 10.1021/acsami.4c04015) (abstract)
A mini review of the recent progress in coarse-grained simulation of polymer systems, HM Gao and ZC Yu and XZ Zhang and XK Yu and JY Xing and YL Zhu and HJ Qian and ZY Lu, CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 43, 100266 (2024). (DOI: 10.1016/j.cjsc.2024.100266) (abstract)
A generalizable framework of solution-guided machine learning with application to nanoindentation of free-standing thin films, RJ Wang and TQ Ying and Y Chen and FY Zhu and JT Leng and TC Chang and TY Zhang and HJ Gao, THIN-WALLED STRUCTURES, 200, 111984 (2024). (DOI: 10.1016/j.tws.2024.111984) (abstract)
Elucidating deposition process of calcium carbonate and mechanical properties of precipitation via molecular dynamics simulation, P Wang and XH Yang, SURFACES AND INTERFACES, 49, 104460 (2024). (DOI: 10.1016/j.surfin.2024.104460) (abstract)
Mechanisms of ion irradiation induced ordering in amorphous TiO2 nanotubes: Effects of ion mass and energy, T Olsen and WY Chen and ML Lau and C Koroni and C Yang and MA Muntaha and S Pooley and ZX Shang and DW Hou and L Wang and M Long and JP Wharry and H Xiong, JOURNAL OF NUCLEAR MATERIALS, 597, 155114 (2024). (DOI: 10.1016/j.jnucmat.2024.155114) (abstract)
High-amylose starch-based gel as green adhesive for plywood: Adhesive property, water-resistance, and flame-retardancy, YX Chen and YJ Rao and P Liu and LL Wu and GJ Zhang and JG Zhang and FW Xie, CARBOHYDRATE POLYMERS, 339, 122247 (2024). (DOI: 10.1016/j.carbpol.2024.122247) (abstract)
Demulsification of W/O emulsions induced by terahertz pulse electric fields-driven hydrogen bond disruption of water molecules, XQ Bi and YS Gu and KX Wang and MH Jiang and PW Xiao and JH Luo and WJ Fang and B Liu, SEPARATION AND PURIFICATION TECHNOLOGY, 349, 127819 (2024). (DOI: 10.1016/j.seppur.2024.127819) (abstract)
Abnormal grain growth of (110)-oriented perpendicular nanotwinned copper into ultra-large grains at low temperatures, PX Chen and CY Li and SL Han and T Hang and HQ Ling and YW Wu and M Li, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 203, 61-65 (2024). (DOI: 10.1016/j.jmst.2024.03.036) (abstract)
Atomic-scale insight into arc plasma radiation-induced gassing materials ablation: photothermal decomposition behavior, WD Cao and XW Li and YF Zhang and Q Wang and RJ Yu and ZY Chen and T Zhuang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 57, 195204 (2024). (DOI: 10.1088/1361-6463/ad2562) (abstract)
Direct observation of the atomic density fluctuation originating from the first sharp diffraction peak in SiO2 glass, A Hirata and S Sato and M Shiga and Y Onodera and K Kimoto and S Kohara, NPG ASIA MATERIALS, 16, 25 (2024). (DOI: 10.1038/s41427-024-00544-w) (abstract)
Testing the hypothesis that solvent exchange limits the rates of calcite growth and dissolution, N Rampal and HW Wang and AB Brady and JM Borreguero and D Biriukov and E Mamontov and AG Stack, RSC ADVANCES, 14, 15743-15754 (2024). (DOI: 10.1039/d4ra00565a) (abstract)
Investigating the role of network former interactions on charge carrier diffusivity in glasses, TC Salrin and CB Bragatto and CJ Wilkinson, FRONTIERS IN MATERIALS, 11, 1365747 (2024). (DOI: 10.3389/fmats.2024.1365747) (abstract)
Advancing biomolecular simulation through exascale HPC, AI and quantum computing, EO Pyzer-Knapp and A Curioni, CURRENT OPINION IN STRUCTURAL BIOLOGY, 87, 102826 (2024). (DOI: 10.1016/j.sbi.2024.102826) (abstract)
Molecular dynamics study of confined liquid film viscosity in Constant- Pressure and Constant-Distance systems, XY Chen and HD Zhang and H Yokoyama and WWF Chong and K Fukuzawa and S Itoh, JOURNAL OF MOLECULAR LIQUIDS, 404, 124955 (2024). (DOI: 10.1016/j.molliq.2024.124955) (abstract)
Molecular dynamics simulation of dry sliding between non-Gaussian copper rough surfaces, S Kumar and A Rajput and SK Paul and M Tiwari, APPLIED SURFACE SCIENCE, 664, 160220 (2024). (DOI: 10.1016/j.apsusc.2024.160220) (abstract)
Diffusion properties of silk-derived laser-induced graphene, A Ghavipanjeh and S Sadeghzadeh, DIAMOND AND RELATED MATERIALS, 146, 111172 (2024). (DOI: 10.1016/j.diamond.2024.111172) (abstract)
One Stone Two Birds: Anomalously Enhancing the Cross-Plane and In-Plane Heat Transfer in 2D/3D Heterostructures by Defects Engineering, QJ Wang and YC Xiong and C Shao and SH Li and J Zhang and G Zhang and XJ Liu, SMALL METHODS (2024). (DOI: 10.1002/smtd.202400177) (abstract)
Mechanical and vibrational behaviors of bilayer hexagonal boron nitride in different stacking modes, DM Zhao and KX Fang and ZL Lian, SCIENTIFIC REPORTS, 14, 10619 (2024). (DOI: 10.1038/s41598-024-61486-5) (abstract)
Impact of Droplets on Surfaces Designed with Wettability-Gradient Properties: Directional Migration, Oblique Rebound, and Reduced Contact Time, T Li and SY Liang and ZC Li and JQ Bi and H Li, LANGMUIR, 40, 10804-10813 (2024). (DOI: 10.1021/acs.langmuir.4c01257) (abstract)
Quantifying thermal and nonthermal contributions to disorder in ultrashort laser irradiated germanium: Nonadiabatic quantum molecular dynamics study, Y Ihm and JY Ahn and JH Shim, PHYSICAL REVIEW B, 109, 174306 (2024). (DOI: 10.1103/PhysRevB.109.174306) (abstract)
A locally solvent-tethered polymer electrolyte for long-life lithium metal batteries, YF Zhu and ZJ Lao and MT Zhang and TZ Hou and X Xiao and ZH Piao and GX Lu and ZY Han and RH Gao and L Nie and XR Wu and YZ Song and CY Ji and J Wang and GM Zhou, NATURE COMMUNICATIONS, 15, 3914 (2024). (DOI: 10.1038/s41467-024-48078-7) (abstract)
Neutron scattering and neural-network quantum molecular dynamics investigation of the vibrations of ammonia along the solid-to-liquid transition, TM Linker and A Krishnamoorthy and LL Daemen and AJ Ramirez-Cuesta and K Nomura and A Nakano and YQ Cheng and WR Hicks and AI Kolesnikov and PD Vashishta, NATURE COMMUNICATIONS, 15, 3911 (2024). (DOI: 10.1038/s41467-024-48246-9) (abstract)
Physicochemical control of solvation and molecular assembly of charged amphiphilic oligomers at air-aqueous interfaces, ZN Liu and L Lin and TY Li and UI Premadasa and KL Hong and YZ Ma and RL Sacci and J Katsaras and JM Carrillo and B Doughty and CP Collier, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 669, 552-560 (2024). (DOI: 10.1016/j.jcis.2024.05.008) (abstract)
Fracture behavior of graphene with intrinsic defects and externally introduced defects, DB Li and YH Zhang and JP Guo and J Zhu and QL Liu and N Ni and JQ Yan, ENGINEERING FRACTURE MECHANICS, 303, 110130 (2024). (DOI: 10.1016/j.engfracmech.2024.110130) (abstract)
Competitive adsorption mechanisms of multicomponent gases in kaolinite under electric fields: A molecular perspective, YZ Xia and MF Cai and YW Wang and Q Sun and ZX Dai, GEOENERGY SCIENCE AND ENGINEERING, 238, 212897 (2024). (DOI: 10.1016/j.geoen.2024.212897) (abstract)
Deformation mechanism and minimum energy path in Silicon-graphite composites with lattice defects, MY Li and XW Lei and T Fujii, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 162, 115978 (2024). (DOI: 10.1016/j.physe.2024.115978) (abstract)
A multifunctional device for simultaneous hypersaline wastewater desalination, waste acid-base neutralization, and electricity generation, C Deng and GM Weng, NANO ENERGY, 126, 109674 (2024). (DOI: 10.1016/j.nanoen.2024.109674) (abstract)
The temperature effect on the formation and growth of helium-vacancy clusters in bcc iron: A comprehensive molecular dynamics simulation, YS Hu and L Peng and JY Shi and LL Li and YJ Sun and SM Chen and YX Wan, JOURNAL OF NUCLEAR MATERIALS, 597, 155130 (2024). (DOI: 10.1016/j.jnucmat.2024.155130) (abstract)
Enhancing power and energy densities of supercapacitors with slit porous carbon electrodes by playing with pore width and ion shapes, RG Pereira and AM Sampaio and IA Silva and LJA Siqueira, ELECTROCHIMICA ACTA, 492, 144381 (2024). (DOI: 10.1016/j.electacta.2024.144381) (abstract)
Coarse-grained molecular dynamics model of AB diblock copolymers composed of blocks with different Lennard-Jones parameters forming lamellar structures, K Hagita and T Murashima, POLYMER, 304, 127132 (2024). (DOI: 10.1016/j.polymer.2024.127132) (abstract)
Atomistic modeling of nucleation kinetics of Guinier-Preston zones in Al-Cu alloys: Two formation scenarios and prediction of the time- temperature-transformation diagram, HT Liao and H Kimizuka and H Miyoshi and S Ogata, COMPUTATIONAL MATERIALS SCIENCE, 242, 113069 (2024). (DOI: 10.1016/j.commatsci.2024.113069) (abstract)
Atomistic to continuum mechanics description of crystal defects with dislocation density fields: Application to dislocations and grain boundaries, H Kharouji and L Dezerald and P Hirel and P Carrez and P Cordier and V Taupin and J Guénolé, INTERNATIONAL JOURNAL OF PLASTICITY, 177, 103990 (2024). (DOI: 10.1016/j.ijplas.2024.103990) (abstract)
Gain reversal in the translocation dynamics of a semiflexible polymer through a flickering pore, G Upadhyay and R Kapri and A Chaudhuri, JOURNAL OF PHYSICS-CONDENSED MATTER, 36, 185101 (2024). (DOI: 10.1088/1361-648X/ad21a9) (abstract)
Hidden structures: a driving factor to achieve low thermal conductivity and high thermoelectric performance, D Sarkar and A Bhui and I Maria and M Dutta and K Biswas, CHEMICAL SOCIETY REVIEWS, 53 (2024). (DOI: 10.1039/d4cs00038b) (abstract)
Perfect confinement of crown ethers in MOF membrane for complete dehydration and fast transport of monovalent ions, TT Xu and B Wu and WM Li and YF Li and YR Zhu and FM Sheng and QH Li and L Ge and XY Li and HT Wang and TW Xu, SCIENCE ADVANCES, 10, eadn0944 (2024). (DOI: 10.1126/sciadv.adn0944) (abstract)
Molecular Dynamics Simulation of In Situ Polymerization: Chain Conformation Transition, SY Chen and JY Sun and W Chen and Y Ren and JD Wang and YR Yang, MACROMOLECULES, 57, 4842-4854 (2024). (DOI: 10.1021/acs.macromol.3c02577) (abstract)
Tailoring the Wetting Behavior of Self-Assembled Monolayers by Surface Charge, D Vivod and J Voss and M Halik and D Zahn, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 8498-8504 (2024). (DOI: 10.1021/acs.jpcc.4c01415) (abstract)
Investigation of Polymer-Asphalt Compatibility Using Molecular Dynamics Simulation, A Chowdhury and P Nourian and N Wasiuddin and A Peters, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 4821-4829 (2024). (DOI: 10.1021/acs.jpcb.4c00672) (abstract)
Advancing elastomer performance with dynamic bond networks in polymer- grafted single-chain nanoparticles: a molecular dynamics exploration, Y Wei and TK Yue and HX Li and PW Duan and HH Zhao and QH Chen and S Li and XY Fang and J Liu and LQ Zhang, NANOSCALE, 16, 11187-11202 (2024). (DOI: 10.1039/d4nr01306a) (abstract)
Progress on the simulation, synthesis, processing and application of high performance thermosetting polybenzoxazine resin and its composites: A review, XK Li and AP Zhang and J Bian and KY Ni and W Zhao and KC Yang and HL Lin and DQ Chen, PROGRESS IN ORGANIC COATINGS, 192, 108506 (2024). (DOI: 10.1016/j.porgcoat.2024.108506) (abstract)
Molecular dynamics study of the influence of electric fields on water penetration in metal confined nanochannels, HT Liu and JW Deng and HY Cai and BB Wang, JOURNAL OF MOLECULAR LIQUIDS, 403, 124935 (2024). (DOI: 10.1016/j.molliq.2024.124935) (abstract)
Mesoporous silica encapsulated core-shell NiRh@NiO nanocatalyst for performance-enhanced ethanol steam reforming, QQ Xue and ZW Li and BH Yan and S Ullah and YJ Wang and GS Luo, JOURNAL OF CATALYSIS, 434, 115536 (2024). (DOI: 10.1016/j.jcat.2024.115536) (abstract)
Gas solubility enhancement and hydrogen bond recombination regulated by terahertz electromagnetic field for rapid formation of gas hydrates, WJ Fang and YH Liang and XY Zhang and ZY Xie and YX Qu and YD Wang and B Liu, SEPARATION AND PURIFICATION TECHNOLOGY, 349, 127830 (2024). (DOI: 10.1016/j.seppur.2024.127830) (abstract)
Atomistic insights into the superior performance of C60-decorated graphene supercapacitors, IA Silva and EE Fileti and LJA Siqueira, JOURNAL OF MOLECULAR LIQUIDS, 404, 124855 (2024). (DOI: 10.1016/j.molliq.2024.124855) (abstract)
The impact of plasticisers on crystal nucleation, growth and melting in linear polymers, D Wadkin-Snaith and PA Mulheran and K Johnston, POLYMER, 304, 127095 (2024). (DOI: 10.1016/j.polymer.2024.127095) (abstract)
New insights on clusters stacking mechanism within medium range in Fe- Al amorphous alloys, Q Lei and M Wang and L Li, JOURNAL OF NON- CRYSTALLINE SOLIDS, 635, 123016 (2024). (DOI: 10.1016/j.jnoncrysol.2024.123016) (abstract)
Orientation-dependent deformation mechanisms of alpha-uranium single crystals under shock compression, YF Huang and P Li and SL Yao and K Wang and WY Hu, INTERNATIONAL JOURNAL OF PLASTICITY, 177, 103991 (2024). (DOI: 10.1016/j.ijplas.2024.103991) (abstract)
Proton diffusion in two model grain boundaries of monoclinic zirconia, E Haurat and JP Crocombette and M Jublot and M Tupin, ACTA MATERIALIA, 273, 119922 (2024). (DOI: 10.1016/j.actamat.2024.119922) (abstract)
Tutorial: AI-assisted exploration and active design of polymers with high intrinsic thermal conductivity, X Huang and SH Ju, JOURNAL OF APPLIED PHYSICS, 135, 171101 (2024). (DOI: 10.1063/5.0201522) (abstract)
JARVIS-Leaderboard: a large scale benchmark of materials design methods, K Choudhary and D Wines and KM Li and KF Garrity and V Gupta and AH Romero and JT Krogel and K Saritas and A Fuhr and P Ganesh and PRC Kent and KQ Yan and YC Lin and SW Ji and B Blaiszik and P Reiser and P Friederich and A Agrawal and P Tiwary and E Beyerle and P Minch and TD Rhone and I Takeuchi and RB Wexler and A Mannodi-Kanakkithodi and E Ertekin and A Mishra and N Mathew and M Wood and AD Rohskopf and J Hattrick-Simpers and SH Wang and LEK Achenie and HL Xin and M Williams and AJ Biacchi and F Tavazza, NPJ COMPUTATIONAL MATERIALS, 10, 93 (2024). (DOI: 10.1038/s41524-024-01259-w) (abstract)
Dissipative particle dynamics for coarse-grained models, T Curk, JOURNAL OF CHEMICAL PHYSICS, 160, 174115 (2024). (DOI: 10.1063/5.0197112) (abstract)
Revealing the reconstruction mechanism of AgPd nanoalloys under fluorination based on a multiscale deep learning potential, LF Guo and S Shan and XQ Liu and WX Zhang and P Xu and FZ Ma and Z Li and CY Wang and JP Wang and FY Chen, JOURNAL OF CHEMICAL PHYSICS, 160, 174313 (2024). (DOI: 10.1063/5.0205616) (abstract)
Entropy Effects on Reactive Processes at Metal-Solvent Interfaces, OS Cheong and FP Tipp and MH Eikerling and PM Kowalski, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 7892-7902 (2024). (DOI: 10.1021/acs.jpcc.3c06816) (abstract)
Measuring friction from simulations of folded graphene sheets, CM Rawlins and GA Tribello, JOURNAL OF CHEMICAL PHYSICS, 160, 174112 (2024). (DOI: 10.1063/5.0203397) (abstract)
Predicting the artificial dynamical acceleration of binary hydrocarbon mixtures upon coarse-graining with roughness volumes and simple averaging rules, MK Meinel and F Müller-Plathe, JOURNAL OF CHEMICAL PHYSICS, 160, 174108 (2024). (DOI: 10.1063/5.0200790) (abstract)
Variational umbrella seeding for calculating nucleation barriers, W Gispen and JR Espinosa and E Sanz and C Vega and M Dijkstra, JOURNAL OF CHEMICAL PHYSICS, 160, 174501 (2024). (DOI: 10.1063/5.0204540) (abstract)
Exploration of Stokes hydrodynamic law at molecular length scales, S Acharya and B Bagchi, JOURNAL OF CHEMICAL PHYSICS, 160, 174502 (2024). (DOI: 10.1063/5.0203441) (abstract)
Structural and mechanical properties of monolayer amorphous carbon and boron nitride 4, X Zhang and YT Zhang and YP Wang and SY Li and SX Du and YY Zhang and ST Pantelides, PHYSICAL REVIEW B, 109, 174106 (2024). (DOI: 10.1103/PhysRevB.109.174106) (abstract)
Sequences of dislocation reactions and helicity transformations in tubular crystals, A Zakharov and DA Beller, PHYSICAL REVIEW MATERIALS, 8, 055601 (2024). (DOI: 10.1103/PhysRevMaterials.8.055601) (abstract)
Fracture mechanisms and suppressed temperature effects of YBCO superconducting materials dominated by grain boundaries, R Zhang and ZW Zhang and XY Zhang, ENGINEERING FRACTURE MECHANICS, 303, 110139 (2024). (DOI: 10.1016/j.engfracmech.2024.110139) (abstract)
Reaction mechanisms for Ti coatings on diamond, X Xu and BB Wan and WF Li and FH Liu and TG Zhai and LJ Zhang and GB Tang, CARBON, 226, 119206 (2024). (DOI: 10.1016/j.carbon.2024.119206) (abstract)
A new method for characterizing the atomic composition distribution and interface structure of ultrathin multilayer films using molecular dynamics simulation assisted ARXPS, JJ Du and HX Yuan and HJ Kou and ZC Yao and PF Gao and PF Wu and C Zhang, APPLIED SURFACE SCIENCE, 663, 160194 (2024). (DOI: 10.1016/j.apsusc.2024.160194) (abstract)
Kinetic cooperativity resolves bidirectional clogging within the nuclear pore complex, TT Zheng and A Zilman, BIOPHYSICAL JOURNAL, 123, 1085-1097 (2024). (DOI: 10.1016/j.bpj.2024.03.027) (abstract)
Moiré fractional Chern insulators. II. First-principles calculations and continuum models of rhombohedral graphene superlattices, J Herzog- Arbeitman and YZ Wang and JX Liu and PM Tam and ZY Qi and YJ Jia and DK Efetov and O Vafek and N Regnault and HM Weng and QS Wu and BA Bernevig and JB Yu, PHYSICAL REVIEW B, 109, 205122 (2024). (DOI: 10.1103/PhysRevB.109.205122) (abstract)
Phononic Doppler effect in sliding friction, Y Tao and Y Dong and YJ Kan and ZY Wei and Y Zhang and CH Liu and YF Chen, PHYSICAL REVIEW B, 109, 205410 (2024). (DOI: 10.1103/PhysRevB.109.205410) (abstract)
Low-index mesoscopic surface reconstructions of Au surfaces using Bayesian force fields, CJ Owen and Y Xie and A Johansson and LX Sun and B Kozinsky, NATURE COMMUNICATIONS, 15, 3790 (2024). (DOI: 10.1038/s41467-024-48192-6) (abstract)
Extreme near-field heat transfer between silica surfaces, A Rajabpour and J El Hajj and MG Viloria and R Messina and P Ben-Abdallah and YY Guo and S Merabia, APPLIED PHYSICS LETTERS, 124, 192203 (2024). (DOI: 10.1063/5.0203074) (abstract)
Diffusion Dynamics of Star-Shaped Macromolecules in Dilute Solutions, PK Pattnayak and A Kumar and G Tomar, MACROMOLECULES, 57, 6657-6665 (2024). (DOI: 10.1021/acs.macromol.4c00407) (abstract)
Structure and Dynamics of THF Swollen Polystyrene Ionomer Melts, C Kosgallana and G Grest and D Perahia, MACROMOLECULES, 57, 4978-4985 (2024). (DOI: 10.1021/acs.macromol.4c00310) (abstract)
Transferable Anisotropic Mie Potential Force Field for Alkanediols, M Fleck and S Darouich and N Hansen and J Gross, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 4792-4801 (2024). (DOI: 10.1021/acs.jpcb.4c00962) (abstract)
Enhanced Elastocaloric Effects in γ-Graphyne, GB Kanegae and ML Jr Pereira and DS Galvao and LA Jr Ribeiro and AF Fonseca, ACS APPLIED MATERIALS & INTERFACES, 17, 13074-13082 (2024). (DOI: 10.1021/acsami.4c03302) (abstract)
Atomistic investigation of deformation behavior of lamellar pearlite with inclined orientation, MJ Yu and FL Duan, INTERNATIONAL JOURNAL OF PLASTICITY, 177, 103988 (2024). (DOI: 10.1016/j.ijplas.2024.103988) (abstract)
Understanding self-assembly mechanisms in supramolecular fiber materials through multiscale simulation, TC Wu and YW Wang and RR Zou and H Tan and Q Fu and Y Liu and MM Ding, POLYMER, 303, 127116 (2024). (DOI: 10.1016/j.polymer.2024.127116) (abstract)
Tensile deformation of metallic glass and shape memory alloy nanolaminates, N Amigo, JOURNAL OF NON-CRYSTALLINE SOLIDS, 635, 123011 (2024). (DOI: 10.1016/j.jnoncrysol.2024.123011) (abstract)
Colossal Reversible Barocaloric Effects in a Plastic Crystal Mediated by Lattice Vibrations and Ion Diffusion, M Zeng and C Escorihuela- Sayalero and T Ikeshoji and S Takagi and S Kim and SI Orimo and M Barrio and JL Tamarit and P Lloveras and C Cazorla and K Sau, ADVANCED SCIENCE, 11 (2024). (DOI: 10.1002/advs.202306488) (abstract)
Spontaneous Liquefaction of Solid Metal-Liquid Metal Interfaces in Colloidal Binary Alloys, CJ Parker and K Zuraiqi and V Krishnamurthi and EL Mayes and PHA Vaillant and SS Fatima and K Matuszek and JB Tang and K Kalantar-Zadeh and N Meftahi and CF Mcconville and A Elbourne and SP Russo and AJ Christofferson and K Chiang and T Daeneke, ADVANCED SCIENCE, 11 (2024). (DOI: 10.1002/advs.202400147) (abstract)
Magnetically Assisted 3D Printing of Ultra-Antiwear Flexible Sensor, ZY Ma and YH Wu and S Lu and JN Li and JB Liu and XD Huang and XD Zhang and Y Zhang and GN Dong and LG Qin and S Yang, ADVANCED FUNCTIONAL MATERIALS, 34 (2024). (DOI: 10.1002/adfm.202406108) (abstract)
Theoretical and experimental study of molecular interactions between constituents of deep eutectic solvents, S Shokri and N Ebrahimi and R Sadeghi, FLUID PHASE EQUILIBRIA, 583, 114121 (2024). (DOI: 10.1016/j.fluid.2024.114121) (abstract)
Machine learning model to efficiently predict the structure and properties of MgCl2-NaCl-KCl melts, TX Feng and J Zhao and GM Lu, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 272, 112903 (2024). (DOI: 10.1016/j.solmat.2024.112903) (abstract)
Entropy Drives Accelerated Ion Diffusion upon Carbon Dioxide Expansion of Electrolytes, ER Bartlett and AK Borkowski and CK Nilles and JD Blakemore and WH Thompson, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 4783-4791 (2024). (DOI: 10.1021/acs.jpcb.4c00540) (abstract)
Predicted Fracture Tendency of Naturally Occurring Aluminum Surface Coatings under Tensile Loading, JA Scher and B Foley and M Murialdo and Y Hao and TW Heo and SE Weitzner and S Aubry and MP Kroonblawd, ACS APPLIED MATERIALS & INTERFACES, 16, 25445-25461 (2024). (DOI: 10.1021/acsami.3c18840) (abstract)
Thermal degradation of greenhouse gas SF6 at realistic temperatures: Insights from atomic-scale CVHD simulations, HT Li and FP Zeng and XN Guo and KX Zhu and J Tang, SCIENCE OF THE TOTAL ENVIRONMENT, 931, 172921 (2024). (DOI: 10.1016/j.scitotenv.2024.172921) (abstract)
Investigating thermal conductivity and mechanical properties of a hybrid material based on cellulose nanofibers and boron nitride nanotubes using molecular dynamics simulations, U Ray and ZQ Pang and T Li, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 57, 185302 (2024). (DOI: 10.1088/1361-6463/ad2335) (abstract)
Regulating interfacial diffusion of nanocrystal-in-glass composites: Insights from atomistic simulation, TZ Wan and MB Wu and QW Pan and L Deng and H Zhang and XJ Huang and BZ Yin and JR Qiu and ZM Yang and GP Dong, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 107, 5825-5840 (2024). (DOI: 10.1111/jace.19859) (abstract)
Synthetic BZLF1-targeted transcriptional activator for efficient lytic induction therapy against EBV-associated epithelial cancers, M Wu and PM Hau and LX Li and CM Tsang and YK Yang and A Taghbalout and GTY Chung and SY Hui and WC Tang and N Jillette and JJ Zhu and HHY Lee and EL Kong and MSA Chan and JYK Chan and BBY Ma and MR Chen and CR Lee and KF To and AW Cheng and KW Lo, NATURE COMMUNICATIONS, 15, 3729 (2024). (DOI: 10.1038/s41467-024-48031-8) (abstract)
Global ranking of the sensitivity of interaction potential contributions within classical molecular dynamics force fields, W Edeling and M Vassaux and YM Yang and SZ Wan and S Guillas and PV Coveney, NPJ COMPUTATIONAL MATERIALS, 10, 87 (2024). (DOI: 10.1038/s41524-024-01272-z) (abstract)
Restructuring Electrolyte Solvation by a Partially and Weakly Solvating Cosolvent toward High-Performance Potassium-Ion Batteries, WJ Chen and DW Zhang and HW Fu and JF Li and XZ Yu and J Zhou and BA Lu, ACS NANO, 18, 12512-12523 (2024). (DOI: 10.1021/acsnano.4c02108) (abstract)
Phase Pattern Formation in Grain Boundaries, IS Winter and T Frolov, PHYSICAL REVIEW LETTERS, 132, 186204 (2024). (DOI: 10.1103/PhysRevLett.132.186204) (abstract)
Mild-Temperature Supercritical Water Confined in Hydrophobic Metal- Organic Frameworks, S Merchiori and A Le Donne and JD Littlefair and AR Lowe and JJ Yu and XD Wu and M Li and D Li and M Geppert-Rybczynska and L Scheller and BA Trump and AA Yakovenko and P Zajdel and M Chorazewski and Y Grosu and S Meloni, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 13236-13246 (2024). (DOI: 10.1021/jacs.4c01226) (abstract)
Conduction Percolation in MoS2 Nanoink Humidity Sensors: Critical Exponents and Nanochannel Dimensionality, BHS Mendonça and N Pereira and N Rezende and EE Moraes and RG Lacerda and H Chacham, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 8042-8047 (2024). (DOI: 10.1021/acs.jpcc.4c00078) (abstract)
Preferential interlayer adsorption sites in phyllosilicate clay edge models by molecular dynamics simulation, RS Ullberg and AT Ta and SR Phillpot, APPLIED CLAY SCIENCE, 254, 107401 (2024). (DOI: 10.1016/j.clay.2024.107401) (abstract)
Significance of non-DLVO interactions on the co-transport of levofloxacin and titanium dioxide nanoparticles in porous media, YQ Cui and M Wu and GP Lu and Z Cheng and M Chen and YR Hao and CH Mo and QS Li and JF Wu and JC Wu and BX Hu, ENVIRONMENTAL POLLUTION, 351, 124079 (2024). (DOI: 10.1016/j.envpol.2024.124079) (abstract)
Unraveling the characteristics of adsorption and diffusion of oxygen atoms on the surface of Zr and ZrO 2 crystals with point defects from molecular dynamic simulations, RJ Pan and JT Qin and TY Xin and QQ Wang and C Ma and XG Kong and M Zhao and L Wu and YM Ovcharenko, JOURNAL OF NUCLEAR MATERIALS, 597, 155143 (2024). (DOI: 10.1016/j.jnucmat.2024.155143) (abstract)
Study of the mechanism of the strength-ductility synergy of α-Ti at cryogenic temperature via experiment and atomistic simulation, H Yang and H Li and H Sun and HP Wang and MW Fu, INTERNATIONAL JOURNAL OF PLASTICITY, 177, 103971 (2024). (DOI: 10.1016/j.ijplas.2024.103971) (abstract)
Investigation on the friction properties of montmorillonite by molecular dynamics considering the effects of water content, cation species, ion concentration and temperature, HC Ying and HF Pei and SQ Zhang, COMPUTERS AND GEOTECHNICS, 171, 106345 (2024). (DOI: 10.1016/j.compgeo.2024.106345) (abstract)
Atomic structure of nanocrystalline and amorphous ASR products, T Honorio and W Wei, CEMENT AND CONCRETE RESEARCH, 181, 107521 (2024). (DOI: 10.1016/j.cemconres.2024.107521) (abstract)
Experimental and theoretical study on the thermal stability and pyrolysis mechanism of octamethyltrisiloxane (MDM) with lubricating oil, W Yu and XJ Ban and C Liu and QB Li and LY Xin and ZY Huang and SK Wang, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 179, 106521 (2024). (DOI: 10.1016/j.jaap.2024.106521) (abstract)
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Study on crystal to amorphous transition of nickel-based alloy processed by ultra-short pulsed laser shock peening, J Li and WN Lu and L Liu and L Fu and AX Feng, MATERIALS LETTERS, 366, 136554 (2024). (DOI: 10.1016/j.matlet.2024.136554) (abstract)
Revisiting the phase diagram and piezoelectricity of lead zirconate titanate from first principles, YB Shi and R He and BW Zhang and ZC Zhong, PHYSICAL REVIEW B, 109, 174104 (2024). (DOI: 10.1103/PhysRevB.109.174104) (abstract)
Inverted nucleation for photoinduced nonequilibrium melting, J Hwang and Y Ihm and D Nam and J Shin and E Park and SY Lee and HM Lee and SP Heo and S Kim and JY Ahn and JH Shim and M Kim and I Eom and D Noh and CY Song, SCIENCE ADVANCES, 10, eadl6409 (2024). (DOI: 10.1126/sciadv.adl6409) (abstract)
Accessing the electronic structure of liquid crystalline semiconductors with bottom-up electronic coarse-graining, CI Wang and JC Maier and NE Jackson, CHEMICAL SCIENCE, 15, 8390-8403 (2024). (DOI: 10.1039/d3sc06749a) (abstract)
Chloro-Functionalized Ether-Based Electrolyte for High-Voltage and Stable Potassium-Ion Batteries, YY Hu and HW Fu and YH Geng and XT Yang and L Fan and J Zhou and BG Lu, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 63, e202403269 (2024). (DOI: 10.1002/anie.202403269) (abstract)
Molecular dynamics exploration of the temperature-dependent elastic, mechanical, and anisotropic properties of hcp ruthenium, E Güler and S Ugur and M Güler and G Ugur, EUROPEAN PHYSICAL JOURNAL PLUS, 139, 372 (2024). (DOI: 10.1140/epjp/s13360-024-05177-0) (abstract)
Influence of the Dielectric Constant on the Ionic Current Rectification of Bipolar Nanopores, A Cordoba and JMM de Oca and SB Darling and JJ de Pablo, ACS NANO, 18, 12569-12579 (2024). (DOI: 10.1021/acsnano.4c03546) (abstract)
Tuning the Poisson's ratio of two-dimensional model network materials with application to 2D-silica bilayer structures, J Stratmann and SS Alshabab and B Markert and F Bamer, COMPUTATIONAL MATERIALS SCIENCE, 241, 113054 (2024). (DOI: 10.1016/j.commatsci.2024.113054) (abstract)
Study on the evolutionary mechanism of the cavity inside aluminum nanoparticles while reacting with oxygen, ZW Han and JY Wang and B He and W Liu and YN Li and S Xu, COMPUTATIONAL MATERIALS SCIENCE, 241, 113040 (2024). (DOI: 10.1016/j.commatsci.2024.113040) (abstract)
Molecular dynamics study of the rheology of benzene-based nanofluids with metal particles, VY Rudyak and AA Belkin and TA Rafalskaya, JOURNAL OF MOLECULAR LIQUIDS, 403, 124805 (2024). (DOI: 10.1016/j.molliq.2024.124805) (abstract)
GeoTaichi: A Taichi-powered high-performance numerical simulator for multiscale geophysical problems, Y Shi and N Guo and Z Yang, COMPUTER PHYSICS COMMUNICATIONS, 301, 109219 (2024). (DOI: 10.1016/j.cpc.2024.109219) (abstract)
Predicting thermophysical properties of molten salts in the MgCl 2-NaCl-KCl-LiCl system with a shell-model potential, C Jiang and JC Guo and D Andersson and D Schwen and C Benmore and N Hoyt and B Spencer, JOURNAL OF MOLECULAR LIQUIDS, 403, 124854 (2024). (DOI: 10.1016/j.molliq.2024.124854) (abstract)
Bevel-edge epitaxy of ferroelectric rhombohedral boron nitride single crystal, L Wang and JJ Qi and WY Wei and MQ Wu and ZB Zhang and XM Li and HC Sun and QL Guo and M Cao and QH Wang and C Zhao and YX Sheng and ZT Liu and C Liu and MH Wu and Z Xu and WL Wang and H Hong and P Gao and MH Wu and ZJ Wang and XZ Xu and EE Wang and F Ding and XR Zheng and KH Liu and XD Bai, NATURE, 629, 74-79 (2024). (DOI: 10.1038/s41586-024-07286-3) (abstract)
Molecular rheology of nanoconfined oligomer melts, AB Yildirim and A Erbas and L Biancofiore, JOURNAL OF RHEOLOGY, 68, 285-299 (2024). (DOI: 10.1122/8.0000751) (abstract)
Computational study and ion diffusion analyses of native defects and indium alloying in β-Ga2O3 structures, NR Martins and LAFD Viana and AAD Santos and DD Borges and E Welch and PD Borges and L Scolfaro, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 42, 032801 (2024). (DOI: 10.1116/6.0003435) (abstract)
Correction of the spring-dashpot-slider model, F Fuehrer and L Brendel and DE Wolf, GRANULAR MATTER, 26, 53 (2024). (DOI: 10.1007/s10035-024-01424-4) (abstract)
Self-organising phenomena in 2D complex plasma simulations withnon-mono dispersed dust size distributions, G Holen and S Adhikari and R Mishra and WJ Miloch, PHYSICA SCRIPTA, 99, 055606 (2024). (DOI: 10.1088/1402-4896/ad37dd) (abstract)
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Tension-compression asymmetry in mechanical properties of diamond nanopillars: molecular dynamics simulations, C Xu and J Zhang and HP Liu and CM Liu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 130, 324 (2024). (DOI: 10.1007/s00339-024-07477-9) (abstract)
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Molecular Dynamics Simulation of Creep Mechanism in Nanocrystalline α-Zirconium Under Various Conditions, ZK Meng and ZC Meng and CY Gao and H Guo and HS Chen and LT Chen and DS Xu and R Yang, ACTA METALLURGICA SINICA, 60, 699-712 (2024). (DOI: 10.11900/0412.1961.2022.00444) (abstract)
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A novel atomistic approach of estimating interfacial free energy and growth kinetics of primary Mg2Si during semi solid slurry formation of the novel Al-15Mg2Si-4.5Si composite, I Mukherjee and P Das, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 130, 338 (2024). (DOI: 10.1007/s00339-024-07499-3) (abstract)
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Machine-Learned Potential Energy Surfaces for Free Sodium Clusters with Density Functional Accuracy: Applications to Melting, BJ Nagare and S Chacko and DG Kanhere, PHYSICA SCRIPTA, 99, 056005 (2024). (DOI: 10.1088/1402-4896/ad37ab) (abstract)
Dust Condensation of SiC, SiO in Asymptotic Giant Branch Stellar Winds- SiC Spectrum, RQ Wu and CH Zhu and GL Lü and SM Yang and ZS Meng and XJ Zhang and XZ Lu and JL Yu and WJ Chen and MQ Long, RESEARCH IN ASTRONOMY AND ASTROPHYSICS, 24, 055002 (2024). (DOI: 10.1088/1674-4527/ad39da) (abstract)
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Multiscale Modeling and Characterization of Graphene Epoxy Nanocomposite, C Ekeowa and SJ Muthu, POLYMERS, 16, 1209 (2024). (DOI: 10.3390/polym16091209) (abstract)
Super-Suppression of Long-Wavelength Phonons in Constricted Nanoporous Geometries, PA Greaney and SA Hosseini and LD Oliveira and A Davies and N Neophytou, NANOMATERIALS, 14, 795 (2024). (DOI: 10.3390/nano14090795) (abstract)
Transformation of Coherent Twin Boundary into Basal-Prismatic Boundary in HCP-Ti: A Molecular Dynamics Study, T Sun and QL Bao and Y Gao and SJ Li and JP Li and H Wang, MATERIALS, 17, 2165 (2024). (DOI: 10.3390/ma17092165) (abstract)
Mechanical properties of diamane kirigami under tensile deformation, PC Zhu and SF Wang and XB Zhang and JM Zhao and WY Yu and H Zhang, JOURNAL OF NANOPARTICLE RESEARCH, 26, 91 (2024). (DOI: 10.1007/s11051-024-06004-4) (abstract)
The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture, A Sriram and S Choi and XH Yu and LM Brabson and A Das and Z Ulissi and M Uyttendaele and AJ Medford and DS Sholl, ACS CENTRAL SCIENCE, 10, 923-941 (2024). (DOI: 10.1021/acscentsci.3c01629) (abstract)
Effects of convex surface roughness on heterogeneous ice nucleation, YX Wang and JW Mo and S Luo and Y Zhang and BL Huang and ZG Li, AIP ADVANCES, 14, 055214 (2024). (DOI: 10.1063/5.0201339) (abstract)
Structure and ionic conduction enhancement mechanisms at CeO2/SrTiO3 heterointerfaces, BN Zhu and G Schusteritsch and WW Li and WD Xing and R Yu and CJ Pickard and JL MacManus-Driscoll, APPLIED PHYSICS REVIEWS, 11, 021420 (2024). (DOI: 10.1063/5.0185746) (abstract)
Features of the contact angle hysteresis at the nanoscale: A molecular dynamics insight, V Mandrolko and G Castanet and S Burian and Y Grosu and L Klochko and D Lacroix and M Isaiev, PHYSICS OF FLUIDS, 36, 052012 (2024). (DOI: 10.1063/5.0206801) (abstract)
Novel Wide-Working-Temperature NaNO3-KNO3-Na2SO4 Molten Salt for Solar Thermal Energy Storage, HY Wang and JL Li and Y Zhong and X Liu and M Wang, MOLECULES, 29, 2328 (2024). (DOI: 10.3390/molecules29102328) (abstract)
Orientation-Dependent Mechanical Behaviors of BCC-Fe in Light of the Thermo-Kinetic Synergy of Plastic Deformation, Y Liu and JL Du and KY Zhang and KX Gao and HT Xue and X Fang and KX Song and F Liu, MATERIALS, 17, 2395 (2024). (DOI: 10.3390/ma17102395) (abstract)
Microscopic Morphology and Dynamics of Polyampholyte and Cationic Ionomers, N Sadeghi and J Kim and KA Cavicchi and F Khabaz, MACROMOLECULES, 57, 3937-3948 (2024). (DOI: 10.1021/acs.macromol.4c00039) (abstract)
Exploring Li-Ion Transport Properties of Li3TiCl6: A Machine Learning Molecular Dynamics Study, SC Selvaraj and V Koverga and AT Ngo, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 171, 050544 (2024). (DOI: 10.1149/1945-7111/ad4ac9) (abstract)
Crystal-Inspired Cellular Metamaterials and Triply Periodic Minimal Surfaces, M Arsentev and E Topalov and S Balabanov and E Sysoev and I Shulga and M Akhmatnabiev and M Sychov and E Skorb and M Nosonovsky, BIOMIMETICS, 9, 285 (2024). (DOI: 10.3390/biomimetics9050285) (abstract)
Influence of Nanoparticles in Lubricant on Sliding Contact of Atomic Rough Surfaces-A Molecular Dynamics Study, X Zheng and LH Su and GY Deng, LUBRICANTS, 12, 160 (2024). (DOI: 10.3390/lubricants12050160) (abstract)
Research on the Ablation Resistance of TiC Particle-Reinforced Aluminium-Based Composite Coatings on Armature Surface, CL Fan and L Zhang and NN Kurbonov and IU Rakhmonov and G Wang, COATINGS, 14, 549 (2024). (DOI: 10.3390/coatings14050549) (abstract)
Efficient end-to-end simulation of time-dependent coherent X-ray scattering experiments, H Goel and O Chubar and R Li and L Wiegart and M Rakitin and A Fluerasu, JOURNAL OF SYNCHROTRON RADIATION, 31, 517-526 (2024). (DOI: 10.1107/S1600577524001267) (abstract)
Molecular simulation study on interfacial microstructural changes of CO2 flooding in tight porous environment, TM Fang and SJ Liu and YN Zhang and YL Wu and R Ma and XM Liu, CHEMICAL ENGINEERING SCIENCE, 295, 120200 (2024). (DOI: 10.1016/j.ces.2024.120200) (abstract)
Modeling the improved hydrogen embrittlement tolerance of twin boundaries in face-centered cubic complex concentrated alloys, AMZ Tan and Z Li and YK Zhao and U Ramamurty and HG Ba, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 188, 105657 (2024). (DOI: 10.1016/j.jmps.2024.105657) (abstract)
Dynamics of the surface growth resulted from sedimentation of spheres in a Hele-Shaw cell containing a low-viscosity fluid, V Sardari and F Safari and M Maleki, PHYSICS OF FLUIDS, 36, 053303 (2024). (DOI: 10.1063/5.0200886) (abstract)
Review of the second charged-particle transport coefficient code comparison workshop, LJ Stanek and A Kononov and SB Hansen and BM Haines and SX Hu and PF Knapp and MS Murillo and LG Stanton and HD Whitley and SD Baalrud and LJ Babati and AD Baczewski and M Bethkenhagen and A Blanchet and RC III Clay and KR Cochrane and LA Collins and A Dumi and G Faussurier and M French and ZA Johnson and VV Karasiev and S Kumar and MK Lentz and CA Melton and KA Nichols and GM Petrov and V Recoules and R Redmer and G Röpke and M Schörner and NR Shaffer and V Sharma and LG Silvestri and F Soubiran and P Suryanarayana and M Tacu and JP Townsend and AJ White, PHYSICS OF PLASMAS, 31, 052104 (2024). (DOI: 10.1063/5.0198155) (abstract)
INTERPRETING AUTOCORRELATION FUNCTIONS OF TRANSLATIONAL MOTION OF WATER MOLECULES IN MOLECULAR DYNAMICS MODELS, VP Voloshin and YI Naberukhin, JOURNAL OF STRUCTURAL CHEMISTRY, 65, 1050-1057 (2024). (DOI: 10.1134/S0022476624050172) (abstract)
Cost-Minimized Computation Offloading and User Association in Hybrid Cloud and Edge Computing, J Bi and ZQ Wang and HT Yuan and J Zhang and MC Zhou, IEEE INTERNET OF THINGS JOURNAL, 11, 16672-16683 (2024). (DOI: 10.1109/JIOT.2024.3354348) (abstract)
Structure Studies of Graded Amorphous Carbon Obtained by Liquid Carbon Quenching, VS Dozhdikov and AY Basharin and PR Levashov, TECHNICAL PHYSICS, 69, 1170-1180 (2024). (DOI: 10.1134/S1063784224040108) (abstract)
Molecular Dynamics Study of Reversible Relaxation of Compressive Mechanical Stress in Polycrystalline Metal Films after the Interruption of Their Deposition, AS Babushkin and AN Kupriyanov, TECHNICAL PHYSICS, 69, 1089-1097 (2024). (DOI: 10.1134/S1063784224040017) (abstract)
Modeling techniques in nanofinishing processes - a review, NK Dubey and A Sidpara, SURFACE ENGINEERING, 40, 534-557 (2024). (DOI: 10.1177/02670844241270182) (abstract)
Lattice thermal conductivity and mechanical properties of the single- layer penta-NiN2 explored by a deep-learning interatomic potential, P Mirchi and C Adessi and S Merabia and A Rajabpour, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 14216-14227 (2024). (DOI: 10.1039/d4cp00997e) (abstract)
Analysis of the impact of graphene nano-lubricating oil on thermal performance of hydrostatic bearing, DJ Chen and YP Zhao and K Sun and R Pan and JW Fan, INDUSTRIAL LUBRICATION AND TRIBOLOGY, 76, 545-553 (2024). (DOI: 10.1108/ILT-12-2023-0388) (abstract)
Numerical validation of Yukawa fluid excitations within the quasilocalized charge approximation (QLCA) theory, P Kumar and D Sharma, CONTRIBUTIONS TO PLASMA PHYSICS, 64 (2024). (DOI: 10.1002/ctpp.202400026) (abstract)
Exploring diffusion behavior of superionic materials using machine- learning interatomic potentials, CR Hsing and DL Nguyen and CM Wei, PHYSICAL REVIEW MATERIALS, 8, 043806 (2024). (DOI: 10.1103/PhysRevMaterials.8.043806) (abstract)
Comprehensive Framework for the Design of High-Performing and Sustainable Polyamides, RM Muthoka and J Park and H Yoo and MH Suh and Y Lee, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 12, 7338-7350 (2024). (DOI: 10.1021/acssuschemeng.4c00111) (abstract)
Intrinsic tensile ductility in strain hardening multiprincipal element metallic glass, ZB Zhang and S Zhang and Q Wang and AL Lu and ZQ Chen and ZY Yang and JH Luan and R Su and PF Guan and Y Yang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2400200121 (2024). (DOI: 10.1073/pnas.2400200121) (abstract)
Impedance of nanocapacitors from molecular simulations to understand the dynamics of confined electrolytes, G Pireddu and CJ Fairchild and SP Niblett and SJ Cox and B Rotenberg, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2318157121 (2024). (DOI: 10.1073/pnas.2318157121) (abstract)
Interlink between Abnormal Water Imbibition in Hydrophilic and Rapid Flow in Hydrophobic Nanochannels, RF Zhou and M Neek-Amal and FM Peeters and BF Bai and CZ Sun, PHYSICAL REVIEW LETTERS, 132, 184001 (2024). (DOI: 10.1103/PhysRevLett.132.184001) (abstract)
Contributions to Diffusion in Complex Materials Quantified with Machine Learning, S Chattopadhyay and DR Trinkle, PHYSICAL REVIEW LETTERS, 132, 186301 (2024). (DOI: 10.1103/PhysRevLett.132.186301) (abstract)
Atomic Insight into Multilevel Microstructure Evolution and Energy Variation Mechanisms of Polyimide under Shock Compression, T Liu and LM Chen and MH Zhu and WG Li and ZF Liu and J Zhang and XT Zhang and SW Zhu and XB Hou, MACROMOLECULES, 57, 3949-3966 (2024). (DOI: 10.1021/acs.macromol.4c00307) (abstract)
Investigate on material removal of 3C-SiC crystals in nano-polishing via molecular dynamics, H Liu and PY Zhao and DX Wu and D Li and SB Wang and XF Gao and DW Wang and X Wu and SJ Huang and JB Tan, JOURNAL OF MANUFACTURING PROCESSES, 120, 467-477 (2024). (DOI: 10.1016/j.jmapro.2024.04.080) (abstract)
Molecular insight into sequence-defined polyelectrolytes for energy storage devices, S Chatterjee and PS Ganesh and M Chakraborty, ELECTROCHIMICA ACTA, 491, 144306 (2024). (DOI: 10.1016/j.electacta.2024.144306) (abstract)
Twin and phase boundaries synergistic effect on multiscale dynamic fracture in Ni-based deformed superalloy, LS Wang and YH Yin and X Huang and JH Yi and M Meng and K Song and SQ Lu and J Ding, THEORETICAL AND APPLIED FRACTURE MECHANICS, 131, 104446 (2024). (DOI: 10.1016/j.tafmec.2024.104446) (abstract)
Effect of nitrogen doping on characteristics of SiTe Ovonic threshold switch for selectors, SB Lee and C Park and SH Park and Y Lee and JS Yeo, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 178, 108470 (2024). (DOI: 10.1016/j.mssp.2024.108470) (abstract)
Molecular dynamics simulation approach to explore mechanical properties of graphene-polyaniline hybrid sheets, E Mehrafrooz and H Behnejad, CURRENT APPLIED PHYSICS, 63, 56-65 (2024). (DOI: 10.1016/j.cap.2024.04.007) (abstract)
Molecular Dynamics Study on the Capture of Aluminum Particles by Carbon Fibers during the Propagation of Aluminum-Based Energetics, YX Zhou and MR Zachariah, ENERGY & FUELS, 38, 8992-9000 (2024). (DOI: 10.1021/acs.energyfuels.4c00832) (abstract)
Nanoparticle induced fusion of lipid membranes, S Blasco and L Sukeník and R Vácha, NANOSCALE, 16 (2024). (DOI: 10.1039/d4nr00591k) (abstract)
Contributions of the individual domains of αIIbβ3 integrin to its extension: Insights from multiscale modeling, O Joshi and T Skora and A Yarema and RD Rabbitt and TC Bidone, CYTOSKELETON, 81, 393-408 (2024). (DOI: 10.1002/cm.21865) (abstract)
Multi-Interface Strategy for Electrode Tailoring Toward Fast-Charging Lithium-Ion Batteries, JH Choi and HG Lee and MH Lee and SM Lee and J Kang and JH Suh and MS Park and JW Lee, ADVANCED FUNCTIONAL MATERIALS, 34 (2024). (DOI: 10.1002/adfm.202400414) (abstract)
Modulating thermal and electrical conductivities in polymers: An approach toward extracting molecular design rules through atomistic simulations, H Yokoyama and H Shimakawa and A Kumada and M Sato, APPLIED PHYSICS LETTERS, 124, 182905 (2024). (DOI: 10.1063/5.0198445) (abstract)
Strength, number, and kinetics of hydrogen bonds for water confined inside boron nitride nanotubes, BS Chava and S Das, NANOSCALE ADVANCES, 6, 3329-3337 (2024). (DOI: 10.1039/d3na00948c) (abstract)
Machine learning predicted inelasticity in defective two-dimensional transition metal dichalcogenides using SHAP analysis, A Anuragi and A Das and A Baski and V Maithani and S Mukherjee, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 15316-15331 (2024). (DOI: 10.1039/d4cp00974f) (abstract)
Water, Not Salt, Causes Most of the Seebeck Effect of Nonisothermal Aqueous Electrolytes, O Nickel and LJV Ahrens-Iwers and RH Meissner and M Janssen, PHYSICAL REVIEW LETTERS, 132, 186201 (2024). (DOI: 10.1103/PhysRevLett.132.186201) (abstract)
Proton Coulomb Blockade Effect Involving Covalent Oxygen-Hydrogen Bond Switching, YW Cao and WQ Zhou and C Shen and H Qiu and WL Guo, PHYSICAL REVIEW LETTERS, 132, 188401 (2024). (DOI: 10.1103/PhysRevLett.132.188401) (abstract)
Highly Sensitive Weaving Sensor of Hybrid Graphene Nanoribbons and Carbon Nanotubes for Enhanced Pressure Sensing Function, Z Li and ZH Li and Y Zhang and XJ Xu and YH Cheng and YY Zhang and JH Zhao and N Wei, ACS SENSORS, 9, 2499-2508 (2024). (DOI: 10.1021/acssensors.4c00170) (abstract)
Zirconium phase diagram from ab initio molecular dynamics, PV Chirkov and GS Eltsov and AV Karavaev and VV Dremov and AA Mirzoev, COMPUTATIONAL MATERIALS SCIENCE, 241, 113057 (2024). (DOI: 10.1016/j.commatsci.2024.113057) (abstract)
Pre-impregnated protective layer for high energy density Li metal batteries using aqueous electrolyte, EH Noh and Y Kim and SJ Jeon and YJ An and YJ Lee and YC Jung and J Choi and WJ Kwak, CHEMICAL ENGINEERING JOURNAL, 490, 151269 (2024). (DOI: 10.1016/j.cej.2024.151269) (abstract)
Nano structure of CO2-Brine-Kaolinite Interface: Implications for CO2 Geological Sequestration, YQ Chen and Q Xie and YF Yang and H Mahani and V Niasar, APPLIED CLAY SCIENCE, 254, 107391 (2024). (DOI: 10.1016/j.clay.2024.107391) (abstract)
Effects of ultrasonic vibration-assisted machining methods on the surface polishing of silicon carbide, YH Chen and L Pan and ZQ Yin and YL Wu, JOURNAL OF MATERIALS SCIENCE, 59, 7700-7715 (2024). (DOI: 10.1007/s10853-024-09661-x) (abstract)
Preferential water vapor condensation on a corrugated surface: A molecular dynamics study, ZY Shi and SH Zhong and B Zhang and ZC Wen and LF Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 228, 125623 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125623) (abstract)
The effect of ligands on the size distribution of copper nanoclusters: Insights from molecular dynamics simulations, O Elishav and O Blumer and TK Vanderlick and B Hirshberg, JOURNAL OF CHEMICAL PHYSICS, 160, 164301 (2024). (DOI: 10.1063/5.0202432) (abstract)
Comparative analysis of surface phase diagrams in aqueous environment: Implicit vs explicit solvation models, J Yang and M Todorova and J Neugebauer, JOURNAL OF CHEMICAL PHYSICS, 160, 164715 (2024). (DOI: 10.1063/5.0190304) (abstract)
The performance of OPC and OPC3 water models in predictions of 2D structures under nanoconfinement, LY Wei and XJ Li and Q Bai and J Kang and JY Song and S Zhu and L Shen and H Wang and CQ Zhu and WH Fang, JOURNAL OF CHEMICAL PHYSICS, 160, 164504 (2024). (DOI: 10.1063/5.0202518) (abstract)
The propagation behavior of reaction wave for Ni/Al clad particle composites under shock loading, YF Xie and JL Shao and PW Chen, JOURNAL OF CHEMICAL PHYSICS, 160, 164708 (2024). (DOI: 10.1063/5.0202099) (abstract)
What is the best simulation approach for measuring local density fluctuations near solvo-/hydrophobes?, NB Wilding and R Evans and F Turci, JOURNAL OF CHEMICAL PHYSICS, 160, 164103 (2024). (DOI: 10.1063/5.0203088) (abstract)
Elastic and inelastic phonon scattering effects on thermal conductance across Au/graphene/Au interface, WY Chen and Q Zhou and Q Han and CH Liu and XC Jiang and YF Gu and GS Wu and Y Zhang and ZY Wei and YF Chen, JOURNAL OF APPLIED PHYSICS, 135, 165107 (2024). (DOI: 10.1063/5.0184024) (abstract)
Observation of liquid glass in molecular dynamics simulations, M Alhissi and A Zumbusch and M Fuchs, JOURNAL OF CHEMICAL PHYSICS, 160, 164502 (2024). (DOI: 10.1063/5.0196599) (abstract)
Predicted thermophysical properties of UN, PuN, and (U,Pu)N, COT Galvin and N Kuganathan and NJ Barron and RW Grimes, JOURNAL OF APPLIED PHYSICS, 135, 165101 (2024). (DOI: 10.1063/5.0177315) (abstract)
Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials, HK Dong and YB Shi and PH Ying and K Xu and T Liang and YZ Wang and ZZ Zeng and X Wu and WJ Zhou and SY Xiong and SD Chen and ZY Fan, JOURNAL OF APPLIED PHYSICS, 135, 161101 (2024). (DOI: 10.1063/5.0200833) (abstract)
Staggered structural dynamic-mediated selective adsorption of H2O/D2O on flexible graphene oxide nanosheets, R Futamura and T Iiyama and T Ueda and PA Bonnaud and FX Coudert and A Furuse and H Tanaka and RJM Pellenq and K Kaneko, NATURE COMMUNICATIONS, 15, 3585 (2024). (DOI: 10.1038/s41467-024-47838-9) (abstract)
Role of graphene surface coating of DBC substrate on sintering motion behavior of copper nanoparticles for silicon carbide power devices, JX Liu and WS Lv and SH Wei and SY Zhao, EUROPEAN PHYSICAL JOURNAL PLUS, 139, 360 (2024). (DOI: 10.1140/epjp/s13360-024-05149-4) (abstract)
Resilient Si@C architecture fabricated by mechanochemical conjugation and thermal reduction for lithium storage: Simulation on interfacial state evolution, KQ Gong and CY Huang and XY Xu and YF Yao and DS Chen and YL Tong and PT Lei, CHEMICAL ENGINEERING JOURNAL, 490, 151632 (2024). (DOI: 10.1016/j.cej.2024.151632) (abstract)
Mechanism analysis of CO2 separation from pvdf-supported deep eutectic solvent:A molecular dynamics simulation study, SJ Liu and MM Ge and LZ Meng and XM Liu and TM Fang, JOURNAL OF MOLECULAR LIQUIDS, 403, 124806 (2024). (DOI: 10.1016/j.molliq.2024.124806) (abstract)
Atomistic-scale insights into hydrogen diffusion barrier in nickel hydride: Complex interplay between short- and long-range hydrogen arrangement and hydrogen concentration, S Singha and A Chatterjee, COMPUTATIONAL MATERIALS SCIENCE, 241, 113044 (2024). (DOI: 10.1016/j.commatsci.2024.113044) (abstract)
Tuning chemical short-range order for simultaneous strength and toughness enhancement in NiCoCr medium-entropy alloys, SY Shuang and YN Hu and XT Li and FP Yuan and GZ Kang and HJ Gao and X Zhang, INTERNATIONAL JOURNAL OF PLASTICITY, 177, 103980 (2024). (DOI: 10.1016/j.ijplas.2024.103980) (abstract)
Adhesive forces between hydroxylated graphene and a single anisole: Atomic force spectroscopy experiment and molecular dynamics simulation, FY Zhan and JG Guo and XR Zhang and XL Li, APPLIED SURFACE SCIENCE, 663, 160148 (2024). (DOI: 10.1016/j.apsusc.2024.160148) (abstract)
Atomistic study of CoCrCuFeNi high entropy alloy nanoparticles: Role chemical complexity, A Vermale and L Khelladi and J Rojas-Nunez and S Baltazar and J Rogan and M Ramirez and F Roco and FJ Valencia, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 130, 108776 (2024). (DOI: 10.1016/j.jmgm.2024.108776) (abstract)
Orientation Dependent Quasi-isentropic Tensile Behaviors of Body- Centered Cubic Tungsten Through Molecular Dynamics, YC Leng and ZY Li and WS Liu and YZ Ma and CP Liang, METALS AND MATERIALS INTERNATIONAL, 30, 2699-2712 (2024). (DOI: 10.1007/s12540-024-01673-1) (abstract)
Plutonium oxide melt structure and covalency, SK Wilke and CJ Benmore and OLG Alderman and G Sivaraman and MD Ruehl and KL Hawthorne and A Tamalonis and DA Andersson and MA Williamson and R Weber, NATURE MATERIALS, 23 (2024). (DOI: 10.1038/s41563-024-01883-3) (abstract)
Vacancy-Dependent Bulk and Surface Retention of Hydrogen Isotopes in Tungsten-A Molecular Dynamics Study, S Towell and MY Lavrentiev and S Lozano-Perez, IEEE TRANSACTIONS ON PLASMA SCIENCE, 52, 3662-3667 (2024). (DOI: 10.1109/TPS.2024.3390420) (abstract)
Analysis of factors influencing micro-scale double-bubbles collapse based on molecular dynamic simulation, XL Wang and WZ Guo and GH Zhao and J Wang and YY Zhao and W Xu, COMPUTATIONAL PARTICLE MECHANICS, 11, 2777-2790 (2024). (DOI: 10.1007/s40571-024-00751-w) (abstract)
A force field for the solubility of cellulose in DMSO/Ionic liquids, E Roos and C Gradaus and D Sebastiani and M Brehm, CELLULOSE, 31, 4793-4815 (2024). (DOI: 10.1007/s10570-024-05854-4) (abstract)
Lateral Heterostructure Formed by Highly Thermally Conductive Fluorinated Graphene for Efficient Device Thermal Management, FF Wang and ZX Liu and JF Li and J Huang and L Fang and XF Wang and RW Dai and KY Li and R Zhang and XR Yang and Y Yue and ZQ Wang and Y Gao and K Yang and LF Zhang and GQ Xin, ADVANCED SCIENCE, 11 (2024). (DOI: 10.1002/advs.202401586) (abstract)
Atomistic simulation of deformation twinning in nanocrystalline body- centered cubic U-Mo alloys, XL Ou and Y Yang and YX Shen and P Wang and ZJ You and XF Tian, CRYSTENGCOMM, 26, 2818-2828 (2024). (DOI: 10.1039/d4ce00100a) (abstract)
Coupling Process between Droplet and Iron Investigated by Reactive Molecular Dynamics Simulations, H Dong and C Zhao and N Kong and Y Zhou and JP Zhou, ACS OMEGA, 9, 20410-20424 (2024). (DOI: 10.1021/acsomega.4c01236) (abstract)
Spin-dependent graph neural network potential for magnetic materials, HY Yu and Y Zhong and LL Hong and CS Xu and W Ren and XA Gong and HJ Xiang, PHYSICAL REVIEW B, 109, 144426 (2024). (DOI: 10.1103/PhysRevB.109.144426) (abstract)
Molecular Dynamics Study on the Stress Concentration in Polymer Networks with Dangling Chains, X Wang and SL Zhao and XF Xu, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 4544-4553 (2024). (DOI: 10.1021/acs.jpcb.4c00086) (abstract)
The synergetic effect of He and Kr irradiation on helium bubble evolution in SiC/SiC composite: Combining in-situ TEM observation with MD simulation, SS Xu and C Zheng and XQ Li and N Gao and ZJ Huang and J Zhang and C Wei and C Zhang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 197, 238-246 (2024). (DOI: 10.1016/j.jmst.2024.01.077) (abstract)
Short-Time Infrequent Metadynamics for Improved Kinetics Inference, O Blumer and S Reuveni and B Hirshberg, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 3484-3491 (2024). (DOI: 10.1021/acs.jctc.4c00170) (abstract)
The effect of temperature on the mechanisms of Cu nanoparticle sintering: A molecular dynamic study, ZQ Wang and ZX Song and W Luo and TF Shang and ZH Liu and JY Yuan and X Fan and YY Zhu, POWDER TECHNOLOGY, 440, 119802 (2024). (DOI: 10.1016/j.powtec.2024.119802) (abstract)
The MD study of water short-range order during liquid-liquid transition: Toward the second critical point, KV Gets and RK Zhdanov and YY Bozhko and VR Belosludov, JOURNAL OF MOLECULAR LIQUIDS, 403, 124807 (2024). (DOI: 10.1016/j.molliq.2024.124807) (abstract)
Enhancing carbon capture: Exploring droplet wetting and gas condensation of carbon dioxide on nanostructured surfaces, HG Cao and ZX Wang and YM Shi and XW Cao and WH Cai and J Bian, JOURNAL OF CLEANER PRODUCTION, 454, 142343 (2024). (DOI: 10.1016/j.jclepro.2024.142343) (abstract)
Shear localization-induced amorphization in nanocrystals during high strain rate deformation, QL Xiong and T Shimada and T Kitamura, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 273, 109324 (2024). (DOI: 10.1016/j.ijmecsci.2024.109324) (abstract)
Molecular simulation study on the evolution process of hydrate residual structures into hydrate, LW Cheng and YF Li and JL Cui and HB Qin and FL Ning and B Liu and GJ Chen, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 69, 79-91 (2024). (DOI: 10.1016/j.cjche.2023.12.023) (abstract)
Ferroelastic Twin-Wall-Mediated Ferroelectriclike Behavior and Bulk Photovoltaic Effect in SrTiO3, R He and HW Xu and PJ Yang and K Chang and H Wang and ZC Zhong, PHYSICAL REVIEW LETTERS, 132, 176801 (2024). (DOI: 10.1103/PhysRevLett.132.176801) (abstract)
Determinative scrolling and folding of membranes through shrinking channels, Y Wang and SJ Wang and Y Gao and P Li and B Zhao and SP Liu and JY Ma and LD Wang and QC Yin and ZQ Wang and L Peng and X Ming and M Cao and YJ Liu and C Gao and ZP Xu and Z Xu, SCIENCE ADVANCES, 10, eadm7737 (2024). (DOI: 10.1126/sciadv.adm7737) (abstract)
A Hybrid Monte Carlo study of argon solidification, V Alizadeh and M Garofalo and C Urbach and B Kirchner, ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES, 79, 283-291 (2024). (DOI: 10.1515/znb-2023-0107) (abstract)
Improving the reliability of machine learned potentials for modeling inhomogeneous liquids, K Fazel and N Karimitari and T Shah and C Sutton and R Sundararaman, JOURNAL OF COMPUTATIONAL CHEMISTRY, 45, 1821-1828 (2024). (DOI: 10.1002/jcc.27353) (abstract)
Structure and dynamics of Li1.24K0.76CO3 molten carbonate electrolyte from molecular simulations with explicit polarization, F Sessa and M Della Pietra and S Mataloni and AB Muñoz-Garcia and M Pavone, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 14420-14429 (2024). (DOI: 10.1039/d4cp00805g) (abstract)
Understanding the flat thermal conductivity of La 2 Zr 2 O 7 at ultrahigh temperatures, H Zhou and J Tiwari and TL Feng, PHYSICAL REVIEW MATERIALS, 8, 043804 (2024). (DOI: 10.1103/PhysRevMaterials.8.043804) (abstract)
Phase separation kinetics and cluster dynamics in two-dimensional active dumbbell systems, CB Caporusso and LF Cugliandolo and P Digregorio and G Gonnella and A Suma, SOFT MATTER, 20, 4208-4225 (2024). (DOI: 10.1039/d4sm00200h) (abstract)
Photoresponsive Azobenzene Nanocluster-Modified Liposomes: Mechanism Analysis Combining Experiments and Simulations, J Hu and JT Pang and LJ Chen and YL Li and N Gan and QQ Pan and D Wu, LANGMUIR, 40, 9761-9774 (2024). (DOI: 10.1021/acs.langmuir.4c00787) (abstract)
Coordination Behavior of a Confined Ionic Liquid in Carbon Nanotubes from Molecular Dynamics Simulations, L Dick and K Buchmueller and B Kirchner, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 4472-4484 (2024). (DOI: 10.1021/acs.jpcb.3c08493) (abstract)
Quantifying Unbiased Conformational Ensembles from Biased Simulations Using ShapeGMM, S Sasmal and T Pal and GM Hocky and M McCullagh, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 3492-3502 (2024). (DOI: 10.1021/acs.jctc.4c00223) (abstract)
High-order phonon anharmonicity and thermal conductivity in GaN, B Wei and YH Li and W Li and K Wang and QY Sun and XL Yang and DL Abernathy and QL Gao and C Li and JW Hong and YH Lin, PHYSICAL REVIEW B, 109, 155204 (2024). (DOI: 10.1103/PhysRevB.109.155204) (abstract)
3D Twin Formation Mechanism from Onion Carbon, SC Wei and GW Chen and L Xu and SC Zhu and YL Hou, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 7652-7660 (2024). (DOI: 10.1021/acs.jpcc.3c08175) (abstract)
Mechanics of crack initiation, propagation and crack grain boundary interaction in bicrystal silicon using near-tip localized stress calculation, SK Dutta and G Singh, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 296, 112811 (2024). (DOI: 10.1016/j.ijsolstr.2024.112811) (abstract)
Atomic-level analysis of unusual mechanical and failure behaviors in compositionally graded nanowires: A molecular dynamics study, DTH Hue and NV Lam and V Dinh and TG Nguyen and TQ Bui and L Lich, VACUUM, 225, 113243 (2024). (DOI: 10.1016/j.vacuum.2024.113243) (abstract)
A mixing index for uniformly and gap-graded cohesionless particles influenced by mixing rate and diameter of stirring rods, A Naqi and M Otsubo and R Kuwano and H Nagatani and K Kawano and WC Liu, POWDER TECHNOLOGY, 440, 119798 (2024). (DOI: 10.1016/j.powtec.2024.119798) (abstract)
Spectroscopic and theoretical investigation of Brønsted acid sites in amorphous mixed Zr-Si oxide nanoparticles, N Scotti and S Borsacchi and S Monti and A Zimina and C Evangelisti and M Geppi and P Dambruoso and G Barcaro and F Bossola and V Dal Santo and N Ravasio, JOURNAL OF ALLOYS AND COMPOUNDS, 992, 174545 (2024). (DOI: 10.1016/j.jallcom.2024.174545) (abstract)
Atomistic simulation of nanoindentation behavior of amorphous/crystalline dual-phase high entropy alloys, RC Han and HY Song and S Li and T Guo, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 197, 46-56 (2024). (DOI: 10.1016/j.jmst.2024.01.057) (abstract)
Efficient ammonia synthesis from the air using tandem non-thermal plasma and electrocatalysis at ambient conditions, W Liu and MY Xia and C Zhao and B Chong and JH Chen and H Li and HH Ou and GD Yang, NATURE COMMUNICATIONS, 15, 3524 (2024). (DOI: 10.1038/s41467-024-47765-9) (abstract)
The anomalous effect of electric field on friction for microscale structural superlubric graphite/Au contact, YLY Wang and J Wang and TL Wu and WP Chen and DL Peng and ZH Wu and M Ma and QS Zheng, NATIONAL SCIENCE REVIEW, 11 (2024). (DOI: 10.1093/nsr/nwae019) (abstract)
Sampling Real-Time Atomic Dynamics in Metal Nanoparticles by Combining Experiments, Simulations, and Machine Learning, M Cioni and M Delle Piane and D Polino and D Rapetti and M Crippa and EA Irmak and S Van Aert and S Bals and GM Pavan, ADVANCED SCIENCE, 11 (2024). (DOI: 10.1002/advs.202307261) (abstract)
Plastic Deformation of Nanocrystalline Fe95Ni05 with Gradient Grained Structure under Shock Loading, DS Kryzhevich and AV Korchuganov and AS Grigoriev and OA Berezikov and KP Zolnikov, RUSSIAN PHYSICS JOURNAL, 67, 511-517 (2024). (DOI: 10.1007/s11182-024-03151-y) (abstract)
Evolution of Shock Waves in Fe-Ni Samples with Different Structure, AV Korchuganov and DS Kryzhevich and AS Grigoriev and OA Berezikov and KP Zolnikov, RUSSIAN PHYSICS JOURNAL, 67, 504-510 (2024). (DOI: 10.1007/s11182-024-03150-z) (abstract)
Accurate Simulation for 2D Lubricating Materials in Realistic Environments: From Classical to Quantum Mechanical Methods, Y Hao and TY Sun and JT Ye and LF Huang and LP Wang, ADVANCED MATERIALS, 36 (2024). (DOI: 10.1002/adma.202312429) (abstract)
Fast Room-Temperature Mg-Ion Conduction in Clay-Like Halide Glassy Electrolytes, XC Yang and S Gupta and Y Chen and D Sari and HM Hau and ZJ Cai and C Dun and M Qi and L Ma and Y Liu and JJ Urban and G Ceder, ADVANCED ENERGY MATERIALS, 14 (2024). (DOI: 10.1002/aenm.202400163) (abstract)
Exploring the thermoelectric properties of two-dimensional organic conjugated polymers with Dirac cone-like electronic structures, J Zhu and YJ Sun and Z Zhang and WP Hu, JOURNAL OF MATERIALS CHEMISTRY A, 12, 12515-12523 (2024). (DOI: 10.1039/d4ta01373e) (abstract)
A new reactive Mo-S-C force field to explore structure and properties of MoS 2-C 2D materials and films, I Ponomarev and T Polcar, COMPUTATIONAL MATERIALS SCIENCE, 241, 113034 (2024). (DOI: 10.1016/j.commatsci.2024.113034) (abstract)
Exploring the Chemical Space of Metal-Organic Frameworks with rht Topology for High Capacity Hydrogen Storage, KH Liu and ZJ Chen and T Islamoglu and SJ Lee and HY Chen and T Yildirim and OK Farha and RQ Snurr, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 7435-7446 (2024). (DOI: 10.1021/acs.jpcc.4c00638) (abstract)
Impact of Confinement and Zwitterionic Ligand Chemistry on Ion-Ion Selectivity of Functionalized Nanopores, HS Sachar and ES Zofchak and N Marioni and ZD Zhang and V Ganesan, LANGMUIR, 40, 9563-9578 (2024). (DOI: 10.1021/acs.langmuir.4c00286) (abstract)
Study on the Transport Properties of SO2 and NO at the Interface of H2O2 Solutions Using Molecular Dynamics, MQ Lin and BB Tian and R Huang and C Xiao, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 4525-4536 (2024). (DOI: 10.1021/acs.jpcb.4c00013) (abstract)
Accelerating Computation of Acidity Constants and Redox Potentials for Aqueous Organic Redox Flow Batteries by Machine Learning Potential-Based Molecular Dynamics, F Wang and ZB Ma and J Cheng, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 14566-14575 (2024). (DOI: 10.1021/jacs.4c01221) (abstract)
Transport properties of polydisperse hard-sphere fluid: effect of distribution shape and mass scaling, TP Meitei and LS Shagolsem, PRAMANA-JOURNAL OF PHYSICS, 98, 64 (2024). (DOI: 10.1007/s12043-024-02755-w) (abstract)
Design of Mixed-Matrix MOF Membranes with Asymmetric Filler Density and Intrinsic MOF/Polymer Compatibility for Enhanced Molecular Sieving, R Hardian and JT Jia and A Diaz-Marquez and S Naskar and D Fan and O Shekhah and G Maurin and M Eddaoudi and G Szekely, ADVANCED MATERIALS, 36 (2024). (DOI: 10.1002/adma.202314206) (abstract)
Understanding electrochemical interfaces through comparing experimental and computational charge density-potential curves, N Mohandas and S Bawari and JJT Shibuya and S Ghosh and J Mondal and TN Narayanan and A Cuesta, CHEMICAL SCIENCE, 15, 6643-6660 (2024). (DOI: 10.1039/d4sc00746h) (abstract)
Inverse primitive path analysis, C Svaneborg, COMPUTER PHYSICS COMMUNICATIONS, 300, 109209 (2024). (DOI: 10.1016/j.cpc.2024.109209) (abstract)
Neural network potential-based molecular investigation of pollutant formation of ammonia and ammonia-hydrogen combustion, ZH Xing and X Jiang, CHEMICAL ENGINEERING JOURNAL, 489, 151492 (2024). (DOI: 10.1016/j.cej.2024.151492) (abstract)
Peculiarities of Emulsions Stabilized by Stimuli-Responsive Interpenetrating Polymeric Network Microgels, GA Komarova and RA Gumerov and VY Rudyak and EY Kozhunova and II Potemkin and IR Nasimova, LANGMUIR, 40, 9414-9425 (2024). (DOI: 10.1021/acs.langmuir.3c03649) (abstract)
The collective snapping of a pair of bumping buckled beams, LJ Kwakernaak and A Guerra and DP Holmes and M van Hecke, EXTREME MECHANICS LETTERS, 69, 102160 (2024). (DOI: 10.1016/j.eml.2024.102160) (abstract)
Atomistic insights into chemical vapor deposition process of preparing silicon carbide materials using ReaxFF-MD simulation, ZF Yan and Y Tian and RZ Liu and B Liu and YL Shao and ML Liu, COMPUTATIONAL MATERIALS SCIENCE, 241, 113032 (2024). (DOI: 10.1016/j.commatsci.2024.113032) (abstract)
Nanodomain organization in ionic liquids: Implications of polarization effects in the alkyl side-chain association, N Rozas-Castro and L Lodeiro and R Contreras and R Ormazábal-Toledo, JOURNAL OF MOLECULAR LIQUIDS, 402, 124721 (2024). (DOI: 10.1016/j.molliq.2024.124721) (abstract)
Synergistic influence of dislocations and helium cluster on hydrogen atom in tungsten, BC Xu and YW Li and YL Mai and ZQ Li and W Wu and XC Li and XD Pan and F Sun and HS Zhou and GN Luo, JOURNAL OF NUCLEAR MATERIALS, 596, 155110 (2024). (DOI: 10.1016/j.jnucmat.2024.155110) (abstract)
In silico investigation of herbicide release from intercalated layered double hydroxides, SR Tavares and PIR Moraes and AA Leita, APPLIED CLAY SCIENCE, 254, 107377 (2024). (DOI: 10.1016/j.clay.2024.107377) (abstract)
Generalized geometric pore size distribution code GPSD-3D for periodic systems composed of monodisperse spheres, M Kröger and S Agrawal and S Galmarini, COMPUTER PHYSICS COMMUNICATIONS, 301, 109212 (2024). (DOI: 10.1016/j.cpc.2024.109212) (abstract)
Nonlinear acoustic response in nanoparticle-dielectric systems and nondestructive assessment of particle agglomeration, S Zhang and L Cheng and HQ Wang and YL Qiu and LJ Yang and XT Zhao, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 692, 133969 (2024). (DOI: 10.1016/j.colsurfa.2024.133969) (abstract)
Alcohol-Processable All-Polymer n-Type Thermoelectrics, XY Fan and J Liu and XZ Duan and HX Li and SH Deng and YZ Kuang and JY Li and CJ Lin and B Meng and JL Hu and SM Wang and J Liu and LX Wang, ADVANCED SCIENCE, 11 (2024). (DOI: 10.1002/advs.202401952) (abstract)
Dynamic tuning of moire superlattice morphology by out-of-plane deformation, GF Zhu and RM Liu and C Tang and LF Wang, APPLIED PHYSICS LETTERS, 124, 173508 (2024). (DOI: 10.1063/5.0202712) (abstract)
Tuning Thermal Conductivity of Hybrid Perovskites through Halide Alloying, G Wang and HZ Fan and ZW Chen and YF Gao and ZK Wang and ZG Li and HP Lu and YG Zhou, ADVANCED SCIENCE, 11 (2024). (DOI: 10.1002/advs.202401194) (abstract)
Chemical short-range order enhances fracture toughness of medium entropy alloy CoCrNi, WR Jian and SZ Xu and DK Chen and IJ Beyerlein, APPLIED PHYSICS LETTERS, 124, 171903 (2024). (DOI: 10.1063/5.0206532) (abstract)
Large-scale atomistic simulation of diffusion in refractory metals and alloys, S Starikov and P Grigorev and R Drautz and SV Divinski, PHYSICAL REVIEW MATERIALS, 8, 043603 (2024). (DOI: 10.1103/PhysRevMaterials.8.043603) (abstract)
Heat-induced morphological changes in silver nanowires deposited on a patterned silicon substrate, E Damerchi and S Oras and E Butanovs and A Liivlaid and M Antsov and B Polyakov and A Trausa and V Zadin and A Kyritsakis and L Vidal and K Mougin and S Pikker and S Vlassov, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 15, 435-446 (2024). (DOI: 10.3762/bjnano.15.39) (abstract)
Molecular dynamics study of tribological properties of Ni-Cr alloy coatings with different pore shapes, YJ Liu and WH Chen and DF Qu and ZX Zhu and M Zheng and SY Zhu, VACUUM, 225, 113232 (2024). (DOI: 10.1016/j.vacuum.2024.113232) (abstract)
Refining Toroidal Assemblies from Cross-Linked Triblock Copolymer Micelles, WS Feng and LQ Wang and HL Liu and SL Lin, MACROMOLECULES, 57, 4609-4616 (2024). (DOI: 10.1021/acs.macromol.3c02679) (abstract)
Evolution of Surface Tension and Hansen Parameters of a Homologous Series of Imidazolium-Based Ionic Liquids, S Mayer and A Bergen and ZW Zhai and S Trzeciak and JY Chu and D Zahn and TM Koller and K Meyer and N Vogel, LANGMUIR, 40, 9529-9542 (2024). (DOI: 10.1021/acs.langmuir.4c00094) (abstract)
Inkjet printing of triethylene glycol monomethyl ether (TEGMME)-based ink droplet on oxygen plasma treated PDMS substrate for flexible circuit, YF Zhang and BK Gu and WY Tang and ZF Xue and SN Shen and H Li, SURFACES AND INTERFACES, 48, 104356 (2024). (DOI: 10.1016/j.surfin.2024.104356) (abstract)
Coarse-grained simulation of thermal conductivity of boron nitride/epoxy composites based on DPD and SPH method, XM Yang and XZ Zhang and TF Yu and Y Li and M Kirca, COMPUTATIONAL MATERIALS SCIENCE, 241, 113036 (2024). (DOI: 10.1016/j.commatsci.2024.113036) (abstract)
Development of a Zr-Nb-H-O reactive force field for molecular dynamics simulations of in-reactor corrosion, RQ Li and MX Jiang and X Zhang and GD Lu and Y Huang and ZX Liu and WY Hu and D Wang and XF Su and TG Wei and Y Zhao and HQ Deng, COMPUTATIONAL MATERIALS SCIENCE, 241, 113035 (2024). (DOI: 10.1016/j.commatsci.2024.113035) (abstract)
Study on trapping behaviour of SiO2-containing droplets on the solid surface, L Pan and B Lin and ZQ Yin and H Zhang and XQ Xie, JOURNAL OF MOLECULAR LIQUIDS, 402, 124776 (2024). (DOI: 10.1016/j.molliq.2024.124776) (abstract)
Optimal Molecular Dynamics System Size for Increased Precision and Efficiency for Epoxy Materials, K Kashmari and SU Patil and J Kemppainen and G Shankara and GM Odegard, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 4255-4265 (2024). (DOI: 10.1021/acs.jpcb.4c00845) (abstract)
Accelerated Sequence Design of Star Block Copolymers: An Unbiased Exploration Strategy via Fusion of Molecular Dynamics Simulations and Machine Learning, JMY Carrillo and V Parambil and TK Patra and Z Chen and TP Russell and SKRS Sankaranarayanan and BG Sumpter and R Batra, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 4220-4230 (2024). (DOI: 10.1021/acs.jpcb.3c08110) (abstract)
Biomolecular condensates form spatially inhomogeneous network fluids, F Dar and SR Cohen and DM Mitrea and AH Phillips and G Nagy and WC Leite and CB Stanley and JM Choi and RW Kriwacki and RV Pappu, NATURE COMMUNICATIONS, 15, 3413 (2024). (DOI: 10.1038/s41467-024-47602-z) (abstract)
AI-assisted inverse design of sequence-ordered high intrinsic thermal conductivity polymers, X Huang and CY Zhao and H Wang and SH Ju, MATERIALS TODAY PHYSICS, 44, 101438 (2024). (DOI: 10.1016/j.mtphys.2024.101438) (abstract)
Composite ellipsoids to model charge anisotropy in particle-scale simulations of kaolinite, S Bandera and C O'Sullivan and P Tangney and S Angioletti-Uberti, GEOTECHNIQUE LETTERS, 14, 27-34 (2024). (DOI: 10.1680/jgele.23.00085) (abstract)
Impact of Amorphous LiF Coating Layers on Cathode-Electrolyte Interfaces in Solid-State Batteries, TP Hu and LH Xu and FZ Dai and GB Zhou and FJ Fu and XX Wang and LS Li and XP Ai and SZ Xu, ADVANCED FUNCTIONAL MATERIALS, 34 (2024). (DOI: 10.1002/adfm.202402993) (abstract)
Effect of Bonding Time, Composition of Interlayer, and Postbond Heat Treatment on Transient Liquid Phase Joints of Inconel 718 Superalloy, SQ Chen and GY Liu and HB Li and L Yang and XK Zhang and J Shen, ADVANCED ENGINEERING MATERIALS, 26 (2024). (DOI: 10.1002/adem.202302241) (abstract)
Role of geometry and coherent twin boundaries in mechanical response of Cu⟨110⟩ nanopillars under tensile loading: insights from molecular dynamics simulations, R Namakian and WJ Meng and D Moldovan, JOURNAL OF MATERIALS SCIENCE, 59, 7489-7510 (2024). (DOI: 10.1007/s10853-024-09632-2) (abstract)
Multiscale modeling of CO2 capture in dicationic ionic liquids: Evaluating the influence of hydroxyl groups using DFT-IR, COSMO-RS, and MD simulation methods, M Torkzadeh and M Moosavi, JOURNAL OF CHEMICAL PHYSICS, 160, 154502 (2024). (DOI: 10.1063/5.0195668) (abstract)
Unraveling thermodynamic anomalies of water: A molecular simulation approach to probe the two-state theory with atomistic and coarse-grained water models, AV Muthachikavil and G Sun and BL Peng and H Tanaka and GM Kontogeorgis and XD Liang, JOURNAL OF CHEMICAL PHYSICS, 160, 154505 (2024). (DOI: 10.1063/5.0194036) (abstract)
Molecular dynamics simulation of shock waves in Fe and Fe-C: Influence of system characteristics, D Thürmer and HT Luu and N Merkert, JOURNAL OF APPLIED PHYSICS, 135, 155901 (2024). (DOI: 10.1063/5.0191028) (abstract)
Ultrasound enhanced diffusion in hydrogels: An experimental and non- equilibrium molecular dynamics study, SEN Price and C Einen and OA Moultos and TJH Vlugt and CD Davies and E Eiser and A Lervik, JOURNAL OF CHEMICAL PHYSICS, 160, 154906 (2024). (DOI: 10.1063/5.0202182) (abstract)
Molecular simulation of flow-enhanced nucleation of polyethylene crystallites in biaxial flows, CS Gangal and GC Rutledge, JOURNAL OF CHEMICAL PHYSICS, 160, 154904 (2024). (DOI: 10.1063/5.0203993) (abstract)
On the nature of thermal transport in organic/inorganic nanolaminates, R Khadka and P Keblinski, JOURNAL OF APPLIED PHYSICS, 135, 155303 (2024). (DOI: 10.1063/5.0198850) (abstract)
Wettability-dependent thermal transport at the Fe nanoparticle-water interface: Molecular dynamics simulations, M Ma and XH Zhang and S Qing and H Wang, JOURNAL OF MOLECULAR LIQUIDS, 402, 124717 (2024). (DOI: 10.1016/j.molliq.2024.124717) (abstract)
Ultimate Molecular Mechanical Properties of Polyolefin Chains, NF Mofrad and P Bahadori and G Raos, MACROMOLECULES, 57, 3901-3913 (2024). (DOI: 10.1021/acs.macromol.3c02609) (abstract)
GENESIS CGDYN: large-scale coarse-grained MD simulation with dynamic load balancing for heterogeneous biomolecular systems, JW Jung and C Tan and Y Sugita, NATURE COMMUNICATIONS, 15, 3370 (2024). (DOI: 10.1038/s41467-024-47654-1) (abstract)
Molecular dynamics simulations of Li+/Mg2+ separation using metal- organic frameworks, BY Liu and SB Zhuo and LR Li and YG Zhou and ZG Li, JOURNAL OF MEMBRANE SCIENCE, 702, 122759 (2024). (DOI: 10.1016/j.memsci.2024.122759) (abstract)
Design of a bio-inspired nanofiltration channel for self-driven desalination and cleansing, Y Zhang and XJ Xu and Z Li and Y Xue and CL Wang and QW Li and JH Zhao and N Wei, DESALINATION, 582, 117641 (2024). (DOI: 10.1016/j.desal.2024.117641) (abstract)
Interlayer and surface characteristics of carboxymethyl cellulose and tetramethylammonium modified bentonite, H Ni and XL Fu and KR Reddy and M Wang and YJ Du, CONSTRUCTION AND BUILDING MATERIALS, 428, 136303 (2024). (DOI: 10.1016/j.conbuildmat.2024.136303) (abstract)
Atomistic investigation of effect of alloying on mechanical properties and microstructural evolution of ternary FeCo-X (X = V, Nb, Mo, W), M Muralles and JT Oh and Z Chen, COMPUTATIONAL MATERIALS SCIENCE, 241, 113030 (2024). (DOI: 10.1016/j.commatsci.2024.113030) (abstract)
Importance of cohesive failure mode in fracture toughness enhancement of polymer nanocomposites with covalent grafting: A multiscale study, J Lee and H Wang and JH Kim and H Shin, COMPOSITES PART B-ENGINEERING, 279, 111462 (2024). (DOI: 10.1016/j.compositesb.2024.111462) (abstract)
Effects of Ti content on the tensile ductility, lattice distortion and mechanical properties of VNbTaTix refractory high-entropy alloys, LJ Yang and K Xiong and CC Jin and H Dai and HJ Wu and SM Zhang and JJ He and YW Wang and Y Mao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 30, 3886-3899 (2024). (DOI: 10.1016/j.jmrt.2024.04.091) (abstract)
Nanoindentation into a bcc high-entropy HfNbTaTiZr alloy-an atomistic study of the effect of short-range order, IA Alhafez and OR Deluigi and D Tramontina and N Merkert and HM Urbassek and EM Bringa, SCIENTIFIC REPORTS, 14, 9112 (2024). (DOI: 10.1038/s41598-024-59761-6) (abstract)
Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO2 Interface, MD Lan and GS Yan and WS Yu and SP Shen, ACS APPLIED MATERIALS & INTERFACES, 16, 22724-22735 (2024). (DOI: 10.1021/acsami.4c03418) (abstract)
Quasi-Classical Trajectory Calculation of Rate Constants Using an Ab Initio Trained Machine Learning Model (aML-MD) with Multifidelity Data, ZY Shi and AD Lele and AW Jasper and SJ Klippenstein and YG Ju, JOURNAL OF PHYSICAL CHEMISTRY A, 128, 3449-3457 (2024). (DOI: 10.1021/acs.jpca.4c00750) (abstract)
Thermal boundary conductance in heterogeneous integration between β-Ga2O3 and semiconductors, Y Li and FY Sun and YH Feng, CERAMICS INTERNATIONAL, 50, 18787-18796 (2024). (DOI: 10.1016/j.ceramint.2024.02.367) (abstract)
Trade-off between local chemical order and lattice distortion in affecting dislocation motion in NbTiZr multi-principal element alloys, B Chen and SZ Li and J Ding and XD Ding and J Sun and E Ma, ACTA MATERIALIA, 272, 119910 (2024). (DOI: 10.1016/j.actamat.2024.119910) (abstract)
Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina, L Dumortier and C Chizallet and B Creton and T de Bruin and T Verstraelen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 3779-3797 (2024). (DOI: 10.1021/acs.jctc.3c01009) (abstract)
The pool boiling heat transfer of ammonia/Fe 3 O 4 nano-refrigerant in the presence of external magnetic field and heat flux: A molecular dynamics approach, Q An and A Basem and A' Alizadeh and SS Kamoon and M AL-Yasiri and MY Zhang and Z Li and S Salahshour and M Hekmatifar, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 227, 125589 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125589) (abstract)
Frustrated metastable-to-equilibrium grain boundary structural transition in NbMoTaW due to segregation and chemical complexity, I Geiger and DR Apelian and XQ Pan and PH Cao and J Luo and TJ Rupert, ACTA MATERIALIA, 272, 119939 (2024). (DOI: 10.1016/j.actamat.2024.119939) (abstract)
Effects of Water Content on the Transport and Thermodynamic Properties of Phosphonium Ionic Liquids, I Stankovic and M Dasic and M Jovanovic and A Martini, LANGMUIR, 40, 9049-9058 (2024). (DOI: 10.1021/acs.langmuir.4c00372) (abstract)
Structural disorder determines capacitance in nanoporous carbons, XY Liu and D Lyu and C Merlet and MJA Leesmith and X Hua and Z Xu and CP Grey and AC Forse, SCIENCE, 384, 321-325 (2024). (DOI: 10.1126/science.adn6242) (abstract)
Glass-Like Phonon Dynamics and Thermal Transport in a GeTe Nano- Composite at Low Temperature, R Cravero and A Tlili and J Paterson and M Tomelleri and P Marcello and R Debord and S Pailhès and O Bourgeois and F Hippert and DL Qui and JY Raty and P Noe and VM Giordano, SMALL, 20 (2024). (DOI: 10.1002/smll.202310209) (abstract)
Strain-Assisted Phase Transformation in Two-Dimensional Transition- Metal Dichalcogenides, S Sabbaghi and E Hosseinian and V Bazargan, ACS APPLIED MATERIALS & INTERFACES, 16, 22676-22688 (2024). (DOI: 10.1021/acsami.4c01503) (abstract)
Salinity and pH effects on water-oil-calcite interfaces by using molecular dynamics, A Arboleda-Lamus and L Muñoz-Rugeles and JM del Campo and N Santos-Santos and J Pérez and E Mejia-Ospino, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 14393-14406 (2024). (DOI: 10.1039/d3cp05301f) (abstract)
Calculating Binding Free Energies in Model Host-Guest Systems with Unrestrained Advanced Sampling, AV Marquardt and M Farshad and JK Whitmer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 3927-3934 (2024). (DOI: 10.1021/acs.jctc.3c01186) (abstract)
Artificial intelligence combined with high-throughput calculations to improve the corrosion resistance of AlMgZn alloy, YC Ji and XQ Fu and F Ding and YT Xu and Y He and M Ao and FL Xiao and DH Chen and P Dey and WT Qin and K Xiao and JL Ren and DC Kong and XG Li and CF Dong, CORROSION SCIENCE, 233, 112062 (2024). (DOI: 10.1016/j.corsci.2024.112062) (abstract)
Decoding the dynamic of CH 4 and CO 2 displacement for enhanced condensate oil recovery, Y Pan and B Liang and N Li and R Ma and YH Chang, CHEMICAL ENGINEERING SCIENCE, 295, 120125 (2024). (DOI: 10.1016/j.ces.2024.120125) (abstract)
Evidence of Sharp Transitions between Octahedral and Capped Trigonal Prism States of the Solvation Shell of the Aqueous Fe3+ Ion, A Goswami and A Peña-Torres and EÖ Jónsson and SA Egorov and H Jónsson, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 4523-4530 (2024). (DOI: 10.1021/acs.jpclett.4c00756) (abstract)
Vehicular Motions Dominate the Ion Transport in Concentrated LiTFSI Aqueous Solutions?, LB Ma and J Jiang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 4531-4537 (2024). (DOI: 10.1021/acs.jpclett.4c00791) (abstract)
Prediction of Viscosity of the Oil-Surfactant-Brine Microemulsion Phase Using Molecular Dynamics Simulations, A Talapatra and B Nojabaei, ENERGY & FUELS, 38, 7746-7757 (2024). (DOI: 10.1021/acs.energyfuels.3c04902) (abstract)
Effects of system pressure on nucleate boiling: Insights from molecular dynamics, HW Hu and Y Lu and L Guo and XN Chen and Q Wang and J Wang and Q Li, JOURNAL OF MOLECULAR LIQUIDS, 402, 124745 (2024). (DOI: 10.1016/j.molliq.2024.124745) (abstract)
Degradation of molecular structure and residual strength of polycarbonate under cyclic loading: Insights from coarse-grained molecular dynamics simulation, T Leelaprachakul and A Kubo and Y Umeno, COMPUTATIONAL MATERIALS SCIENCE, 240, 113028 (2024). (DOI: 10.1016/j.commatsci.2024.113028) (abstract)
The nucleation and growth mechanism of solid-state amorphization and diffusion behavior at the W-Cu interface, K Wang and GQ Yao and MW Lv and ZM Wang and Y Huang and W Xi, COMPOSITES PART B-ENGINEERING, 279, 111452 (2024). (DOI: 10.1016/j.compositesb.2024.111452) (abstract)
Quantitative assessment of the structure and bonding properties of 50VxOy-50P2O5 glass by classical and Born-Oppenheimer molecular dynamics, SDW Wendji and C Massobrio and M Boero and C Tugene and E Levchenko and F Shuaib and R Piotrowski and D Hamani and G Delaizir and PM Geffroy and P Thomas and O Masson and A Bouzid and G Ori, JOURNAL OF NON-CRYSTALLINE SOLIDS, 634, 122967 (2024). (DOI: 10.1016/j.jnoncrysol.2024.122967) (abstract)
Effects of residual stress on dislocations and microcracks evolution in WC-Co cemented carbides - A simulation study, C Wang and H Lu and XM Liu and HB Wang and C Liu and LL Lin and LL Zou and XY Song, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 121, 106690 (2024). (DOI: 10.1016/j.ijrmhm.2024.106690) (abstract)
Characterization of the Dynamic Behavior of Multinanobubble System under Shock Wave Influence, D Ma and XH Zhang and Q Fu and S Qing and H Wang, LANGMUIR, 40, 9068-9081 (2024). (DOI: 10.1021/acs.langmuir.4c00449) (abstract)
ILO: An Improved Lemur Optimizer for Global Optimization, P Punia and A Raj and P Kumar, ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING, 49, 13075-13098 (2024). (DOI: 10.1007/s13369-024-08952-4) (abstract)
Defect scattering can lead to enhanced phonon transport at nanoscale, Y Hu and JX Xu and XL Ruan and H Bao, NATURE COMMUNICATIONS, 15, 3304 (2024). (DOI: 10.1038/s41467-024-47716-4) (abstract)
Tribological properties of polyaromatic organics as lubricating grease, L Pan and JL Lian and YL Wu and JY Guo, WEAR, 548-549, 205378 (2024). (DOI: 10.1016/j.wear.2024.205378) (abstract)
Grain size-dependent delay of avalanches during void evolution in a nanocrystalline Ni, H Li and Y Chen and L Zhao and HJ Li and HX Zong and S Han and JS Lian and XZ Liao and XD Ding and J Sun, SCRIPTA MATERIALIA, 248, 116124 (2024). (DOI: 10.1016/j.scriptamat.2024.116124) (abstract)
Modeling shortest paths in polymeric networks using spatial branching processes, ZY Zhang and S Mohanty and J Blanchet and W Cai, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 187, 105636 (2024). (DOI: 10.1016/j.jmps.2024.105636) (abstract)
Hyperthermal erosion of knitted graphene-nanoribbon sheet under atomic oxygen bombardment, J Tang and J Zhao and GC Yao and HY Xing and YF Cao and DS Wen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 227, 125541 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125541) (abstract)
Ultrasonic elliptical vibratory nanocutting mechanisms of Cu50Zr50 amorphous alloy: A molecular dynamics simulation, XJ Kong and XB Hu and MH Wang and YH Zheng, INTERMETALLICS, 169, 108293 (2024). (DOI: 10.1016/j.intermet.2024.108293) (abstract)
Chloride binding mechanism in seawater-mixed UHPC, W Zhang and DW Ding and MM Li and T Wang and HY Ma and BM Chen and HX Hu and JZ Chen and XM Liu and DS Hou, CONSTRUCTION AND BUILDING MATERIALS, 427, 136191 (2024). (DOI: 10.1016/j.conbuildmat.2024.136191) (abstract)
Trainable bioinspired magnetic sensitivity adaptation using ferromagnetic colloidal assemblies, XH Liu and HW Tan and E Straka and XC Hu and M Chen and S van Dijken and A Scacchi and M Sammalkorpi and O Ikkala and B Peng, CELL REPORTS PHYSICAL SCIENCE, 5, 101923 (2024). (DOI: 10.1016/j.xcrp.2024.101923) (abstract)
Robust Macroscale Superlubricity in Humid Air via Designing Amorphous DLC/Crystalline TMDs Friction Pair, DX Zhu and J Zhang and PP Li and Z Li and HX Li and XH Liu and TB Ma and L Ji and HD Zhou and JM Chen, ADVANCED FUNCTIONAL MATERIALS, 34 (2024). (DOI: 10.1002/adfm.202316036) (abstract)
Reactive Molecular Simulation with Size Extrapolation to Bridge the Polymerization Mechanism and Kinetics, XW Chen and L Wu and MQ Ge and XY Wang and N Ren and H Sun and XY Zhu, MACROMOLECULES, 57, 4285-4297 (2024). (DOI: 10.1021/acs.macromol.3c02590) (abstract)
Characterization of partial wetting by CMAS droplets using multiphase many-body dissipative particle dynamics and data-driven discovery based on PINNs, E Kiyani and M Kooshkbaghi and K Shukla and RB Koneru and Z Li and L Bravo and A Ghoshal and GE Karniadakis and M Karttunen, JOURNAL OF FLUID MECHANICS, 985, A7 (2024). (DOI: 10.1017/jfm.2024.270) (abstract)
A damage-tolerant hybrid aluminum composite reinforced with carbon nanotube and zirconia: study of strengthening mechanisms by combined experiments and molecular dynamics simulations, S Bahramzadeh and S Raygan, ADVANCED COMPOSITE MATERIALS, 33, 1254-1277 (2024). (DOI: 10.1080/09243046.2024.2342045) (abstract)
Unlocking enhanced thermal conductivity in polymer blends through active learning, JX Xu and TF Luo, NPJ COMPUTATIONAL MATERIALS, 10, 74 (2024). (DOI: 10.1038/s41524-024-01261-2) (abstract)
General purpose potential for glassy and crystalline phases of Cu-Zr alloys based on the ACE formalism, N Leimeroth and J Rohrer and K Albe, PHYSICAL REVIEW MATERIALS, 8, 043602 (2024). (DOI: 10.1103/PhysRevMaterials.8.043602) (abstract)
Nanoparticles as an antidote for poisoned gold single-atom catalysts in sustainable propylene epoxidation, QH Wang and K Sang and CW Liu and ZH Zhang and WY Chen and T Ji and LN Li and C Lian and G Qian and J Zhang and XG Zhou and WK Yuan and XZ Duan, NATURE COMMUNICATIONS, 15, 3249 (2024). (DOI: 10.1038/s41467-024-47538-4) (abstract)
Unconventional mechanical and thermal behaviours of MOF CALF-20, D Fan and S Naskar and G Maurin, NATURE COMMUNICATIONS, 15, 3251 (2024). (DOI: 10.1038/s41467-024-47695-6) (abstract)
MD simulation and weak interaction analysis of evaporation phenomenon in modified BMI liquid system, S Yang and XH Xiong and R Ren and J Wang, JOURNAL OF MOLECULAR LIQUIDS, 401, 124749 (2024). (DOI: 10.1016/j.molliq.2024.124749) (abstract)
Defects in magnesium and its alloys by atomistic simulation: Assessment of semi-empirical potentials, HX Wang and J Guénolé and S Korte-Kerzel and T Al-Samman and ZC Xie, COMPUTATIONAL MATERIALS SCIENCE, 240, 113025 (2024). (DOI: 10.1016/j.commatsci.2024.113025) (abstract)
Molecular dynamics promotes study of droplet electrocoalescence: A mini-review, LB Huang and S Huang and L Chen and BP Ren and P Ouyang and YH Li, JOURNAL OF ELECTROSTATICS, 129, 103929 (2024). (DOI: 10.1016/j.elstat.2024.103929) (abstract)
Silicene growth mechanisms on Au(111) and Au(110) substrates, AM Barboza and JA da Silva-Santos and LCR Aliaga and IN Bastos and DF Faria, NANOTECHNOLOGY, 35, 165602 (2024). (DOI: 10.1088/1361-6528/ad1aff) (abstract)
Unraveling the Molecular Mechanism of H2O2 Production on Au-Pd Nanoalloy Surfaces, W Liu and LL Tian and L Shi, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 6682-6688 (2024). (DOI: 10.1021/acs.jpcc.4c00545) (abstract)
Methane Hydrate Structure I Dissociation Process and Free Surface Analysis, DC Duenas and D Dunn-Rankin and YC Chien, ENERGY & FUELS, 38, 7862-7872 (2024). (DOI: 10.1021/acs.energyfuels.4c00267) (abstract)
ReaxFF-Based Molecular Dynamics Study of the Mechanism of the Reaction of N2O4 with H2O, Y Guo and G Tian and XL Chang and ZM Tang and ZY Huang and DJ Liu and XZ Yang, ACS OMEGA, 9, 18893-18900 (2024). (DOI: 10.1021/acsomega.3c08695) (abstract)
Spontaneous crumpling of active spherical shells, MC Gandikota and S Das and A Cacciuto, SOFT MATTER, 20, 3635-3640 (2024). (DOI: 10.1039/d4sm00015c) (abstract)
Simulating the rheology of dense suspensions using pairwise formulation of contact, lubrication and Brownian forces, X Li and JR Royer and C Ness, JOURNAL OF FLUID MECHANICS, 984, A67 (2024). (DOI: 10.1017/jfm.2024.225) (abstract)
Intramolecular and Water Mediated Tautomerism of Solvated Glycine, PC Zhang and AT Gardini and XF Xu and M Parrinello, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64, 3599-3604 (2024). (DOI: 10.1021/acs.jcim.4c00273) (abstract)
Investigation on the Velocity-Dependent Adhesion Hysteresis via Molecular Dynamics Simulation, JS He and YR Li and ZY Ma and GY Huang, ACTA MECHANICA SOLIDA SINICA, 37, 423-429 (2024). (DOI: 10.1007/s10338-024-00484-6) (abstract)
Direct Synthesis of Layer-Tunable and Transfer-Free Graphene on Device- Compatible Substrates Using Ion Implantation Toward Versatile Applications, BK Wang and J Jiang and K Baldwin and HJ Wu and L Zheng and MM Gong and XH Ju and G Wang and CC Ye and YQ Wang, ENERGY & ENVIRONMENTAL MATERIALS, 7, e12730 (2024). (DOI: 10.1002/eem2.12730) (abstract)
Data-Driven Path Collective Variables, A France-Lanord and H Vroylandt and M Salanne and B Rotenberg and AM Saitta and F Pietrucci, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 3069-3084 (2024). (DOI: 10.1021/acs.jctc.4c00123) (abstract)
Thermodynamic stability and ionic conductivity in lithium-germanium binary system, AV Iosimovska and AP Maltsev and IV Chepkasov and AR Oganov, APPLIED PHYSICS LETTERS, 124, 163904 (2024). (DOI: 10.1063/5.0208577) (abstract)
Structure and Dynamics of Aqueous Electrolytes at Quartz (001) and (101) Surfaces, PG Simonnin and SN Kerisit and E Nakouzi and TC Johnson and KM Rosso, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 6927-6940 (2024). (DOI: 10.1021/acs.jpcc.4c00693) (abstract)
Qualitatively and quantitatively predicting the front velocity in binary reactive systems, F Schwarz and R Spolenak, APPLIED PHYSICS LETTERS, 124, 163905 (2024). (DOI: 10.1063/5.0207017) (abstract)
A comparative analysis of hybrid RF models for efficient lithology prediction in hard rock tunneling using TBM working parameters, J Zhou and PX Yang and WX Yong and M Khandelwal and S Huang, ACTA GEOPHYSICA, 72, 1847-1866 (2024). (DOI: 10.1007/s11600-024-01320-8) (abstract)
Generating Minimal Training Sets for Machine Learned Potentials, J Finkbeiner and S Tovey and C Holm, PHYSICAL REVIEW LETTERS, 132, 167301 (2024). (DOI: 10.1103/PhysRevLett.132.167301) (abstract)
Phase Coexistence and Edge Currents in the Chiral Lennard-Jones Fluid, CB Caporusso and G Gonnella and D Levis, PHYSICAL REVIEW LETTERS, 132, 168201 (2024). (DOI: 10.1103/PhysRevLett.132.168201) (abstract)
Non-monotonic thermal conductivity modulation in colloidal quantum dot superlattices via ligand engineering, YN Liu and WD Zheng and SH Li and SQ Hu and C Shao, MATERIALS TODAY PHYSICS, 44, 101431 (2024). (DOI: 10.1016/j.mtphys.2024.101431) (abstract)
Enhanced Photocatalytic Activity of Surface-Modified TiO2 with Bimetallic AuPd Nanoalloys for Hydrogen Generation, AA Méndez-Medrano and D Bahena-Uribe and D Dragoe and C Clavaguéra and C Colbeau-Justin and JPP Báez and JL Rodríguez-López and H Remita, SOLAR RRL, 8 (2024). (DOI: 10.1002/solr.202400106) (abstract)
Effects of shear strain on shock response in single crystal iron, B Li and MT Liu and BQ Luo and C Fan and Y Cai and F Zhao and L Wang, JOURNAL OF APPLIED PHYSICS, 135, 145902 (2024). (DOI: 10.1063/5.0196203) (abstract)
Many-body interactions and deep neural network potentials for water, YG Zhai and R Rashmi and E Palos and F Paesani, JOURNAL OF CHEMICAL PHYSICS, 160, 144501 (2024). (DOI: 10.1063/5.0203682) (abstract)
Study of phase transition and local order in equiatomic and nonequiatomic mixtures of HfNbTaTi under uniaxial loading from molecular dynamics simulations, MP Hazarika and A Tripathi and SN Chakraborty, JOURNAL OF APPLIED PHYSICS, 135, 144901 (2024). (DOI: 10.1063/5.0200629) (abstract)
Responses of assembled structures of block polyelectrolytes to electrostatic interaction strength, FJ Wang and XY Liu and W Yang and Y Chen and LY Liu, JOURNAL OF CHEMICAL PHYSICS, 160, 144903 (2024). (DOI: 10.1063/5.0194617) (abstract)
Interpretation of autoencoder-learned collective variables using Morse- Smale complex and sublevelset persistent homology: An application on molecular trajectories, SC Lee and Y Z, JOURNAL OF CHEMICAL PHYSICS, 160, 144104 (2024). (DOI: 10.1063/5.0191446) (abstract)
Finding the differences: Classical nucleation perspective on homogeneous melting and freezing of hard spheres, W Gispen and M Dijkstra, JOURNAL OF CHEMICAL PHYSICS, 160, 141102 (2024). (DOI: 10.1063/5.0201629) (abstract)
Partition of plastic work into heat and stored cold work in CoCrNi- based chemically complex alloys, X Qiao and FH Cao and MY Su and C Yang and T Li and G Ding and YY Tan and Y Chen and HY Wang and MQ Jiang and LH Dai, JOURNAL OF APPLIED PHYSICS, 135, 145103 (2024). (DOI: 10.1063/5.0191314) (abstract)
The difference of the ionomer-catalyst interfaces for poly(aryl piperidinium) hydroxide exchange membrane fuel cells and proton exchange membrane fuel cells, XR Liu and XD Wang and CY Zhang and Y Cai and BW Chen and DY Xin and XX Jin and W Zhu and K Wippermann and H Li and RY Li and ZB Zhuang, NANO RESEARCH, 17, 6102-6110 (2024). (DOI: 10.1007/s12274-024-6584-7) (abstract)
Motility-induced coexistence of a hot liquid and a cold gas, L Hecht and IR Dong and B Liebchen, NATURE COMMUNICATIONS, 15, 3206 (2024). (DOI: 10.1038/s41467-024-47533-9) (abstract)
Formation of < 100 > vacancy dislocation loops from two- dimensional vacancy platelets in body-centered cubic iron, Y Yang and Y Ni and XP Liu and LH He, JOURNAL OF MATERIALS SCIENCE, 59, 6386-6402 (2024). (DOI: 10.1007/s10853-024-09608-2) (abstract)
Transformation pathway of NiTi shape memory alloy and its modulation based on grain size gradient: A molecular dynamics study, AM Zhang and SB Zhang and CY Du and F Wu and C Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 30, 3285-3296 (2024). (DOI: 10.1016/j.jmrt.2024.04.079) (abstract)
Molecular dynamics simulation of methane hydrates: Prediction of the phase equilibria using extracted microscopic parameters from SAFT-VR Mie EOS, M Sharifipour and A Nakhaee, FLUID PHASE EQUILIBRIA, 582, 114100 (2024). (DOI: 10.1016/j.fluid.2024.114100) (abstract)
Ultra-Strong Janus Covalent Organic Framework Membrane with Smart Response to Organic Vapor, G Cheng and C Sui and WZ Hao and JX Li and YS Zhao and LL Miao and GX Zhao and JJ Li and YN Sang and CX Zhao and L Wen and XD He and C Wang, SMALL, 20 (2024). (DOI: 10.1002/smll.202401635) (abstract)
Elucidating the Synergistic Effects of Temperature Rise Inhibitor at the Water Tricalcium Silicate Interface, JL Huang and XM Aretxabaleta and Y Yan and ZL Hu and H Manzano and JP Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 6800-6812 (2024). (DOI: 10.1021/acs.jpcc.3c07380) (abstract)
The Coiling Effect in Ether Ionic Liquids: Exploiting Acetate as a Probe for Transport Properties and Microenvironment Analysis, BR de Moraes and VH Paschoal and N Keppeler and OA El Seoud and RA Ando, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 4759-4769 (2024). (DOI: 10.1021/acs.jpcb.3c08162) (abstract)
Computed entropy spectra for grain boundary segregation in polycrystals, N Tuchinda and CA Schuh, NPJ COMPUTATIONAL MATERIALS, 10, 72 (2024). (DOI: 10.1038/s41524-024-01260-3) (abstract)
Atomistic study of inverse size effect induced by interfacial plasticity in pearlitic multi-principal element alloy, C Yang and QS Xia and CH Yin and DP Hua, RARE METALS, 43, 3341-3355 (2024). (DOI: 10.1007/s12598-024-02664-2) (abstract)
Interactions of graphene with oxidants in a mixed atmosphere: synergistic effects of O2/H2O and O2/CO2 on gasification reactivity and kinetics, Z Liang and R Khanna and KJ Li and YF Ma and Y Konyukhov and YS Bu and JL Zhang and AN Conejo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 13182-13197 (2024). (DOI: 10.1039/d4cp01166j) (abstract)
Jasme-C: mechanistic study of periodic nanoporous graphene salt- rejection membranes for seawater desalination, S Jin and K Meng and YT Niu and XY Zhao and J Rong and XH Yu and HY Hou and DH Lu and YN Zhang and Y Wei, IONICS, 30, 3297-3308 (2024). (DOI: 10.1007/s11581-024-05504-6) (abstract)
APFA: Ameliorated Pathfinder Algorithm for Engineering Applications, KY Zhong and F Xiao and XP Gao, JOURNAL OF BIONIC ENGINEERING, 21, 1592-1616 (2024). (DOI: 10.1007/s42235-024-00510-w) (abstract)
Cross-scale method of MD-FE for modeling mechanical damage behaviors of ferrite-cementite steels, MJ Yu and FL Duan, ENGINEERING FRACTURE MECHANICS, 302, 110077 (2024). (DOI: 10.1016/j.engfracmech.2024.110077) (abstract)
Enhanced mobility of dislocation network nodes and its effect on dislocation multiplication and strain hardening, N Bertin and W Cai and S Aubry and A Arsenlis and VV Bulatov, ACTA MATERIALIA, 271, 119884 (2024). (DOI: 10.1016/j.actamat.2024.119884) (abstract)
Nanoscale hydrate adhesion on organic surfaces, R Ma and SB Xiao and YH Chang and JY He and ZL Zhang, SURFACES AND INTERFACES, 48, 104314 (2024). (DOI: 10.1016/j.surfin.2024.104314) (abstract)
Role of mixed entropy in sintering of manganite-based perovskite oxides: Faster densification with delayed grain growth, YC Shi and HC Zhang and GL Ren and WW Xiao and L Li and YX Hu and KM Reddy and XF Zhao and L Zhu and N Ni, ACTA MATERIALIA, 271, 119906 (2024). (DOI: 10.1016/j.actamat.2024.119906) (abstract)
Energetics of water expulsion from intervening space between two particles during aggregation, HS Senanayake and TA Ho, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 666, 505-511 (2024). (DOI: 10.1016/j.jcis.2024.04.037) (abstract)
Study on the control of electrowetting and permeation of ionic liquids on porous substrates via molecular dynamics simulations, HW Deng and YM Sun and XM Kang and XY Liu and WG He, JOURNAL OF MOLECULAR LIQUIDS, 401, 124584 (2024). (DOI: 10.1016/j.molliq.2024.124584) (abstract)
Pinhole Formation by Nucleation-Driven Phase Separation in TOPCon and POLO Solar Cells: Structural Dynamics and Optimization, A Diggs and Z Crawford and A Goga and ZT Zhao and J Stuckelberger and GT Zimányi, ACS APPLIED ENERGY MATERIALS, 7, 3414-3423 (2024). (DOI: 10.1021/acsaem.4c00171) (abstract)
Molecular Dynamics Study of the Microscopic Mechanical Balance at the Three-Phase Contact Line of Interfacial Nanobubble, Y Jonosono and S Tsuda and T Tokumasu and H Nagashima, LANGMUIR, 40, 8440-8449 (2024). (DOI: 10.1021/acs.langmuir.3c04027) (abstract)
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation, J Zhu and DJ Shen and BS Jin and SX Wu, MOLECULAR SIMULATION, 50, 653-664 (2024). (DOI: 10.1080/08927022.2024.2338376) (abstract)
Ion-Concentration-Hopping Heterolayer Gel for Ultrahigh Gradient Energy Conversion, WP Chen and K Zhou and ZX Wu and LS Yang and YH Xie and X Meng and ZG Zhao and LP Wen, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 13191-13200 (2024). (DOI: 10.1021/jacs.4c01036) (abstract)
Predicting the Glass Transition Temperature of Biopolymers via High- Throughput Molecular Dynamics Simulations and Machine Learning, D Martí and R Pétuya and E Bosoni and AC Dublanchet and S Mohr and F Léonforte, ACS APPLIED POLYMER MATERIALS, 6, 4449-4461 (2024). (DOI: 10.1021/acsapm.3c03040) (abstract)
Evolving random weight neural networks based on oversampled-segmented examples for IoT intrusion detection, R Qaddoura and H Faris, JOURNAL OF SUPERCOMPUTING, 80, 16393-16427 (2024). (DOI: 10.1007/s11227-024-06071-3) (abstract)
Ion irradiation induced crystalline disorder accelerates interfacial phonon conversion and reduces thermal boundary resistance, TW Pfeifer and H Aller and ER Hoglund and EA Scott and JA Tomko and H Ahmad and A Doolittle and A Giri and K Hattar and AJH Mcgaughey and PE Hopkins, PHYSICAL REVIEW B, 109, 165421 (2024). (DOI: 10.1103/PhysRevB.109.165421) (abstract)
A machine learning interatomic potential for high entropy alloys, LP Wu and T Li, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 187, 105639 (2024). (DOI: 10.1016/j.jmps.2024.105639) (abstract)
Nanoporous Ti3C2O2 monolayer towards high permeance and selectivity for CO2/N2 separation: CO2-MXene interaction tuning, QK Yin and MH Wang and CF Xia and QL Liu and XL Sun and BJ Wei and SX Wei and ZJ Wang and SY Liu and XQ Lu, CHEMICAL ENGINEERING JOURNAL, 488, 151158 (2024). (DOI: 10.1016/j.cej.2024.151158) (abstract)
The NaClO 4-water eutectic electrolyte for environmentally friendly electrical double-layer capacitors operating at low temperature, A Parejo-Tovar and F Béguin, ENERGY STORAGE MATERIALS, 69, 103387 (2024). (DOI: 10.1016/j.ensm.2024.103387) (abstract)
Digging into the friction reduction mechanism of organic friction modifiers on steel surfaces: Chains packing vs. molecule-metal interactions, NS Villa and L Bonoldi and G Assanelli and M Notari and A Lucotti and M Tommasini and HM Cuppen and DR Galimberti, TRIBOLOGY INTERNATIONAL, 195, 109649 (2024). (DOI: 10.1016/j.triboint.2024.109649) (abstract)
Beyond nothingness in the formation and functional relevance of voids in polymer films, FC Kalutantirige and JL He and LH Yao and S Cotty and S Zhou and JW Smith and E Tajkhorshid and CM Schroeder and JS Moore and H An and X Su and Y Li and Q Chen, NATURE COMMUNICATIONS, 15, 2852 (2024). (DOI: 10.1038/s41467-024-46584-2) (abstract)
Kinetic trapping organizes actin filaments within liquid-like protein droplets, A Chandrasekaran and K Graham and JC Stachowiak and P Rangamani, NATURE COMMUNICATIONS, 15, 3139 (2024). (DOI: 10.1038/s41467-024-46726-6) (abstract)
Relaxation Dynamics of a Highly Stretched Single Polymer Chain in a Dilute Solution, Y Ning and W Haijun and L Jiangtao and G Fang and L Qi, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 45, 20240037 (2024). (DOI: 10.7503/cjcu20240037) (abstract)
Harvest the Polyanion Rotation in Sodium Superionic Conductors?, Y Yang and CH Guan and RX Ouyang and H Zhu, CHEMISTRY OF MATERIALS, 36, 3776-3785 (2024). (DOI: 10.1021/acs.chemmater.4c00102) (abstract)
Molecular Mechanisms of Sorbed Ion Effects during Boehmite Particle Aggregation, TT Liu and N Rampal and E Nakouzi and BA Legg and J Chun and LL Liu and GK Schenter and JJ De Yoreo and LM Anovitz and AG Stack, LANGMUIR, 40, 8791-8805 (2024). (DOI: 10.1021/acs.langmuir.3c03532) (abstract)
Modulation of Phase Separation Morphology by Configuration Engineering in Bulk Heterojunction Organic Solar Cells, J Zhou and S Liu and YW Zhang and YF Ma and JC Liu, SOLAR RRL, 8 (2024). (DOI: 10.1002/solr.202400074) (abstract)
Semianisotropic Interfacial Potential for Interfaces between Metal and 2D Carbon Allotrope, YP Yao and BZ Wu and Z Liu and WE Ouyang, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 6836-6851 (2024). (DOI: 10.1021/acs.jpcc.3c08454) (abstract)
Robust Thermal Transport across the Surface-Active Bonding SiC-on-SiC, GL Ma and XL Xiao and BW Meng and YL Ma and XJ Xing and XH Wang and FW Mu and C Yuan, ACS APPLIED MATERIALS & INTERFACES, 16, 20826-20834 (2024). (DOI: 10.1021/acsami.4c02161) (abstract)
Structural and thermodynamic characterization of CuZr metallic glass nanoparticles: Insights from atomistic simulations, XZ Ren and SY Yuan and EJ Gurniak and PS Branicio, PHYSICAL REVIEW MATERIALS, 8, 046001 (2024). (DOI: 10.1103/PhysRevMaterials.8.046001) (abstract)
Computational studies of the order-disorder transition in block copolymer topological blends, R Kumar and AD Goodson and H Alli and C Chamness and IL Miserocchi and HS Ashbaugh and JNL Albert, PHYSICAL REVIEW MATERIALS, 8, 045603 (2024). (DOI: 10.1103/PhysRevMaterials.8.045603) (abstract)
Influence of pinholes and weak-points in aluminum-oxide Josephson junctions, K Bayros and MJ Cyster and JS Smith and JH Cole, PHYSICAL REVIEW MATERIALS, 8, 046202 (2024). (DOI: 10.1103/PhysRevMaterials.8.046202) (abstract)
Molecular dynamics simulations of interfacial resistance of gases transport through MOF HKUST-1, JS Song and L Liu and SY Cai and L Shi, CHEMICAL ENGINEERING SCIENCE, 294, 120102 (2024). (DOI: 10.1016/j.ces.2024.120102) (abstract)
Investigation of lubrication mechanism of phosphate ionic liquid by ReaxFF molecular dynamics simulations, GS Wu and HJ Tang and XF Ma and ZY Luo and WY Chen and B Yu, JOURNAL OF MOLECULAR LIQUIDS, 401, 124715 (2024). (DOI: 10.1016/j.molliq.2024.124715) (abstract)
Effect of biphasic interface on mechanical properties and deformation mechanism of nickel base alloy, ZY Bai and XF Lu and BY Chen and JY Zhang and D Liu and X Guo, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 30, 2858-2864 (2024). (DOI: 10.1016/j.jmrt.2024.04.053) (abstract)
A supervised learning-assisted multi-scale study for thermal and mechanical behavior of porous Silica, A Khalvandi and S Saber-Samandari and MM Aghdam, HELIYON, 10, e28995 (2024). (DOI: 10.1016/j.heliyon.2024.e28995) (abstract)
Multiscale modeling of dislocation-mediated plasticity of refractory high entropy alloys, F Zhao and WB Liu and X Yi and Y Zhang and HL Duan, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 187, 105640 (2024). (DOI: 10.1016/j.jmps.2024.105640) (abstract)
Unusual acceleration and size effects in grain boundary migration with shear coupling, L Yang and XY Song and TT Yu and DH Liu and C Deng, COMPUTATIONAL MATERIALS SCIENCE, 240, 113004 (2024). (DOI: 10.1016/j.commatsci.2024.113004) (abstract)
Enhancing compressive strength in cementitious composites via plasma- treated PET aggregates: Insights into interface mechanics, HL Hao and S Li and CL Chow and D Lau, CEMENT & CONCRETE COMPOSITES, 149, 105529 (2024). (DOI: 10.1016/j.cemconcomp.2024.105529) (abstract)
Atomic-scale stick-slip through a point defect, E Gnecco and P Nicolini, PHYSICAL REVIEW B, 109, 134103 (2024). (DOI: 10.1103/PhysRevB.109.134103) (abstract)
Nanoindentation responses of NiCoFe medium-entropy alloys from cryogenic to elevated temperatures, QQ Xu and K Karimi and AH Naghdi and WY Huo and C Wei and S Papanikolaou, JOURNAL OF IRON AND STEEL RESEARCH INTERNATIONAL, 31, 2068-2077 (2024). (DOI: 10.1007/s42243-024-01194-6) (abstract)
Competitive segregation to grain boundaries between Cr and Co in FeNiCrCo alloy, WW Zhang and L Huang and J Liang and YC Li and W Bai and BQ Jiao and DX Kan and JF Li and W Zhang, SURFACE AND INTERFACE ANALYSIS, 56, 515-524 (2024). (DOI: 10.1002/sia.7307) (abstract)
Coupling Effect of Structural Lubrication and Thermal Excitation on Phononic Friction, Y Dong and FT Yang and JG Wang and XY Tang and Y Tao and B Shi and YF Liu, ACS APPLIED MATERIALS & INTERFACES, 16, 25519-25528 (2024). (DOI: 10.1021/acsami.4c01488) (abstract)
Nanoscale Stabilization Mechanism of Sodium Sulfate Decahydrate at Polyelectrolyte Interfaces, DO Akamo and B Cladek and M Goswami and KR Gluesenkamp and O Rios and DJ Keffer, ACS OMEGA, 9, 18051-18061 (2024). (DOI: 10.1021/acsomega.3c09796) (abstract)
Accurate description of ion migration in solid-state ion conductors from machine-learning molecular dynamics, T Miyagawa and N Krishnan and M Grumet and CR Baecker and W Kaiser and DA Egger, JOURNAL OF MATERIALS CHEMISTRY A, 12, 11344-11361 (2024). (DOI: 10.1039/d4ta00452c) (abstract)
"Freezing" intermediate phases for efficient and stable FAPbI3 perovskite solar cells, MY Chen and TT Niu and LF Chao and XZ Duan and JP Wang and TF Pan and YJ Li and JH Zhang and CY Wang and BY Ren and LJ Guo and M Hatamvand and J Zhang and QX Guo and YD Xia and XY Gao and YH Chen, ENERGY & ENVIRONMENTAL SCIENCE, 17, 3375-3383 (2024). (DOI: 10.1039/d4ee00865k) (abstract)
Layer-by-layer phase transformation in Ti3O5 revealed by machine- learning molecular dynamics simulations, MF Liu and JT Wang and JW Hu and PT Liu and HY Niu and XX Yan and JX Li and HL Yan and B Yang and Y Sun and CL Chen and G Kresse and L Zuo and XQ Chen, NATURE COMMUNICATIONS, 15, 3079 (2024). (DOI: 10.1038/s41467-024-47422-1) (abstract)
Dense fluid transport through nanoporous graphene membranes in the limit of steric exclusion, RF Zhou and MM Swisher and A Deshmukh and CZ Sun and JH Lienhard and NG Hadjiconstantinou, PHYSICAL REVIEW FLUIDS, 9, 044202 (2024). (DOI: 10.1103/PhysRevFluids.9.044202) (abstract)
Surface damage of refractory high entropy alloys subject to He irradiation, YX Xiong and K Wang and SJ Zhao, JOURNAL OF NUCLEAR MATERIALS, 595, 155060 (2024). (DOI: 10.1016/j.jnucmat.2024.155060) (abstract)
Molecular simulations of hydrogen diffusion in underground porous media: Implications for storage under varying pressure, confinement, and surface chemistry conditions, MC Oliver and RY Zheng and LL Huang and M Mehana, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 65, 540-547 (2024). (DOI: 10.1016/j.ijhydene.2024.04.068) (abstract)
The structure of appalachian coal: Experiments and Ab initio modeling, C Ugwumadu and DA Drabold and NL Smith and J Trembly and R III Olson and E Shereda and YT Al-Majali, CARBON, 225, 119086 (2024). (DOI: 10.1016/j.carbon.2024.119086) (abstract)
Molecular simulation-guided and physics-informed constitutive modeling of highly stretchable hydrogels with dynamic ionic bonds, H Yang and DM Zhong and P Rao and SX Qu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 187, 105641 (2024). (DOI: 10.1016/j.jmps.2024.105641) (abstract)
Atomic insights into the corrosion behavior of Fe-Cr alloys in supercritical CO 2 environment, ZT Han and YL Zhao and DY Tong and YQ Wang and CX Yu and J Zhang, JOURNAL OF SUPERCRITICAL FLUIDS, 209, 106271 (2024). (DOI: 10.1016/j.supflu.2024.106271) (abstract)
Exploring reaction mechanisms and kinetics of cellulose combustion via ReaxFF molecular dynamics simulations, YQ Feng and HL Hao and CL Chow and D Lau, CHEMICAL ENGINEERING JOURNAL, 488, 151023 (2024). (DOI: 10.1016/j.cej.2024.151023) (abstract)
Topological wetting states of microdroplets on closed-loop structured surfaces: Breakdown of the Gibbs equation at the microscale, DD Lin and SX Wang and WW Xu and YH Chen and P Li and YG Fang and WH Zhao and XM Duan and XJ Yang and ZM Jiang and WH Fang and XC Zeng and JS Francisco and YR Gao, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2315730121 (2024). (DOI: 10.1073/pnas.2315730121) (abstract)
Defect-guided self-tearing in graphene, FW Li and Z Kang and M Li, NANOTECHNOLOGY, 35, 155602 (2024). (DOI: 10.1088/1361-6528/ad1c96) (abstract)
Reaction path identification and validation from molecular dynamics simulations of hydrocarbon pyrolysis, F Schmalz and WA Kopp and E Goudeli and K Leonhard, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 56, 501-512 (2024). (DOI: 10.1002/kin.21719) (abstract)
Predicting Quantum-Mechanical Partial Charges in Arbitrarily Long Boron Nitride Nanotubes to Accurately Simulate Nanoscale Water Transport, S Kumar and AG Rajan, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 3298-3307 (2024). (DOI: 10.1021/acs.jctc.4c00080) (abstract)
Do Electrostatics Control the Diffusive Dynamics of Solitary Water? NMR and MD Studies of Water Translation and Rotation in Dipolar and Ionic Solvents, K Mukherjee and S Palchowdhury and M Maroncelli, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 3689-3706 (2024). (DOI: 10.1021/acs.jpcb.3c08300) (abstract)
Softness matters: effects of compression on the behavior of adsorbed microgels at interfaces, Y Gerelli and F Camerin and S Bochenek and MM Schmidt and A Maestro and W Richtering and E Zaccarelli and A Scotti, SOFT MATTER, 20, 3653-3665 (2024). (DOI: 10.1039/d4sm00235k) (abstract)
The effect of polymer coating on nanoparticles' interaction with lipid membranes studied by coarse-grained molecular dynamics simulations, E Donadoni and P Siani and G Frigerio and C Milani and Q Cui and C Di Valentin, NANOSCALE, 16, 9108-9122 (2024). (DOI: 10.1039/d4nr00495g) (abstract)
Atomic displacement threshold energies and defect generation in GaN, AlN, and AlGaN: A high-throughput molecular dynamics investigation, AS Hauck and MM Jin and BR Tuttle, APPLIED PHYSICS LETTERS, 124, 152107 (2024). (DOI: 10.1063/5.0190371) (abstract)
A passive star polymer in a dense active bath: insights from computer simulations, RS Yadav and S Sharma and R Metzler and R Chakrabarti, SOFT MATTER, 20 (2024). (DOI: 10.1039/d4sm00144c) (abstract)
Characterizing the shear response of polymer-grafted nanoparticles, A Moussavi and S Pal and ZH Wu and S Keten, JOURNAL OF CHEMICAL PHYSICS, 160, 134903 (2024). (DOI: 10.1063/5.0188494) (abstract)
DL_POLY Quantum 2.0: A modular general-purpose software for advanced path integral simulations, N London and DK Limbu and MR Momeni and FA Shakib, JOURNAL OF CHEMICAL PHYSICS, 160, 132501 (2024). (DOI: 10.1063/5.0197822) (abstract)
Effect of substrate mismatch, orientation, and flexibility on heterogeneous ice nucleation, M Camarillo and J Oller-Iscar and MM Conde and J Ramírez and E Sanz, JOURNAL OF CHEMICAL PHYSICS, 160, 134505 (2024). (DOI: 10.1063/5.0188929) (abstract)
Tuning the strong metal support interaction of the Fischer-Tropsch synthesis silica-coated cobalt-based nano-catalyst, M Safari and A Haghtalab and FA Roghabadi, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 65, 348-361 (2024). (DOI: 10.1016/j.ijhydene.2024.03.345) (abstract)
Machine Learning-Assisted design of boron and nitrogen doped graphene nanosheets with tailored thermomechanical properties, AH Mashhadzadeh and MZ Dehaghani and AH Mashhadzadeh and A Kadyr and B Golman and C Spitas and KV Kostas, COMPUTATIONAL MATERIALS SCIENCE, 240, 112998 (2024). (DOI: 10.1016/j.commatsci.2024.112998) (abstract)
Experimental and molecular dynamics study on thermal-mechanical properties of epoxy shape memory polymers, YW Yang and B Liu and YF Li and HB Yin, JOURNAL OF POLYMER SCIENCE, 62, 2871-2886 (2024). (DOI: 10.1002/pol.20240041) (abstract)
CryptoHHO: a bio-inspired cryptosystem for data security in Fog-Cloud architecture, MS Jawed and M Sajid, JOURNAL OF SUPERCOMPUTING, 80, 15834-15867 (2024). (DOI: 10.1007/s11227-024-06055-3) (abstract)
Enhancing the fracture properties of carbon fiber-calcium silicate hydrate interface through graphene oxide, BZ Min and GL Chen and YY Sun and K Li and X Chen and ZQ Wang, MATERIALS & DESIGN, 241, 112916 (2024). (DOI: 10.1016/j.matdes.2024.112916) (abstract)
Rigid-flexible coupled organosilica membranes toward high-efficiency molecules separation, M Guo and LL Cheng and XX Ren and DL Jin and L Yu and MH Qiu and R Xu and J Zhong and T Tsuru and M Kanezashi, JOURNAL OF MEMBRANE SCIENCE, 701, 122723 (2024). (DOI: 10.1016/j.memsci.2024.122723) (abstract)
Nanoscale study on enhanced interfacial heat transfer in confined space with spontaneously formed diol molecular bridge, FQ Luo and YX Huang and RK Liu and HY Wu and ZY Liu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 201, 109048 (2024). (DOI: 10.1016/j.ijthermalsci.2024.109048) (abstract)
Flow Behavior of Entangled Polymer Nanoparticle Composites in a Nanotube: Insights into Jamming State, H Liu and LJ An and YJ Ruan and YY Lu, MACROMOLECULAR RAPID COMMUNICATIONS, 45 (2024). (DOI: 10.1002/marc.202400019) (abstract)
Transport properties of 2D Lennard-Jones fluid: effect of particle size polydispersity, J Pame and LS Shagolsem, MOLECULAR PHYSICS, 122 (2024). (DOI: 10.1080/00268976.2024.2337283) (abstract)
Geometry-enhanced pretraining on interatomic potentials, TY Cui and CY Tang and M Su and SF Zhang and YQ Li and L Bai and YH Dong and XG Gong and WL Ouyang, NATURE MACHINE INTELLIGENCE, 6, 428-436 (2024). (DOI: 10.1038/s42256-024-00818-6) (abstract)
Revealing the Origin of Cooperative Adsorption of Chains on Nanoparticle Surfaces through Coarse-Grained Simulations, MS Alshammasi and P Chen and FA Escobedo, LANGMUIR, 40, 8015-8023 (2024). (DOI: 10.1021/acs.langmuir.3c03951) (abstract)
Investigation of the Degradation of LiPF6 - in Polar Solvents through Deep Potential Molecular Dynamics, D Zhu and L Sheng and TP Hu and S Chen and MC Shi and HM Hua and K Yang and JL Wang and YP Tang and XM He and H Xu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 4024-4030 (2024). (DOI: 10.1021/acs.jpclett.4c00575) (abstract)
Molecular Insights into the Wettability and Adsorption of Acid Gas- Water Mixture, B González-Barramuño and E Cea-Klapp and I Polishuk and H Quinteros-Lama and MM Piñeiro and JM Garrido, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 3764-3774 (2024). (DOI: 10.1021/acs.jpcb.4c00592) (abstract)
Hierarchical and reconfigurable interfibrous interface of bioinspired Bouligand structure enabled by moderate orderliness, SM Chen and GZ Wang and YZ Hou and XN Yang and SC Zhang and ZB Zhu and JH Li and HL Gao and YB Zhu and HA Wu and SH Yu, SCIENCE ADVANCES, 10, eadl1884 (2024). (DOI: 10.1126/sciadv.adl1884) (abstract)
CHAOS THEORY, ADVANCED METAHEURISTIC ALGORITHMS AND THEIR NEWFANGLED DEEP LEARNING ARCHITECTURE OPTIMIZATION APPLICATIONS: A REVIEW, A Akgul and Y Karaca and MA Pala and ME Çimen and AF Boz and MZ Yildiz, FRACTALS-COMPLEX GEOMETRY PATTERNS AND SCALING IN NATURE AND SOCIETY, 32 (2024). (DOI: 10.1142/S0218348X24300010) (abstract)
Simulation study of drag force characteristics of nanoparticles in transition regime, WW Liu and KX Zhang and J Wang and GD Xia, ACTA PHYSICA SINICA, 73, 075101 (2024). (DOI: 10.7498/aps.73.20231861) (abstract)
Analysis of the changes in the absorption and regeneration performance of diethylenetriamine in carbon capture environments with functionalized alcohols and mixed amines, LJ Jin and XY Hou and LX Zhan and DW Hou and LN Gu and DG Zhang and JC Shen and ZH Zheng and C Lv and SQ Liu and LJ Yang, FUEL, 368, 131375 (2024). (DOI: 10.1016/j.fuel.2024.131375) (abstract)
Weaving the next-level structure of calcium silicate hydrate at the submicron scale via a remapping algorithm from coarse-grained to all- atom model, A Zhou and JT Kang and RY Qin and HL Hao and TJ Liu and ZC Yu, CEMENT AND CONCRETE RESEARCH, 180, 107501 (2024). (DOI: 10.1016/j.cemconres.2024.107501) (abstract)
Tying carbon nanotubes using the double helix structure of a trefoil knot, B Goh and J Choi, EXTREME MECHANICS LETTERS, 69 (2024). (DOI: 10.1016/j.eml.2024.102152) (abstract)
Effect of dislocation defects on the nano-scratching process of 4H-SiC, YX Wang and HY Ding and NC Wang and YX Huang and YQ Yu and H Huang and N Duan, WEAR, 546-547, 205343 (2024). (DOI: 10.1016/j.wear.2024.205343) (abstract)
Macroscopic low-friction via twinning assisted lattice reconstruction in magnesium, Y Li and QC Zhang and F Liang and YP Zhang and W Liu and YH Zhao and YT Zhu and C Greiner and P Gumbsch and X Chen, ACTA MATERIALIA, 271, 119888 (2024). (DOI: 10.1016/j.actamat.2024.119888) (abstract)
Effective stick-slip parameter for structurally lubric two-dimensional interface friction, J Wang and A Vanossi and E Tosatti, PHYSICAL REVIEW B, 109, 134102 (2024). (DOI: 10.1103/PhysRevB.109.134102) (abstract)
Validation of the Wiedemann-Franz Law in Solid and Molten Tungsten above 2000 K through Thermal Conductivity Measurements via Steady-State Temperature Differential Radiometry, M Milich and HB Schonfeld and K Boboridis and D Robba and L Vlahovic and RJM Konings and JL Braun and JT Gaskins and N Bhatt and A Giri and PE Hopkins, PHYSICAL REVIEW LETTERS, 132, 146303 (2024). (DOI: 10.1103/PhysRevLett.132.146303) (abstract)
Charge state and entropic effects affecting the formation and dynamics of divacancies in 3C-SiC, CZ Zhang and F Gygi and G Galli, PHYSICAL REVIEW MATERIALS, 8, 046201 (2024). (DOI: 10.1103/PhysRevMaterials.8.046201) (abstract)
Bidisperse ring polymers: Topological glass to stacking, PK Roy and P Chaudhuri and S Vemparala, PHYSICAL REVIEW MATERIALS, 8, 045601 (2024). (DOI: 10.1103/PhysRevMaterials.8.045601) (abstract)
Boundary Lubrication Performance of Polyelectrolyte-Surfactant Complexes on Biomimetic Surfaces, E Weiand and PH Koenig and F Rodriguez-Ropero and Y Roiter and S Angioletti-Uberti and D Dini and JP Ewen, LANGMUIR (2024). (DOI: 10.1021/acs.langmuir.3c03737) (abstract)
Bifurcation of equilibrium positions for ellipsoidal particles in inertial shear flows between two walls, G Lauricella and MM Naderi and J Zhou and I Papautsky and ZL Peng, JOURNAL OF FLUID MECHANICS, 984, A47 (2024). (DOI: 10.1017/jfm.2024.152) (abstract)
Enhanced Physical Metallurgy of AlCrNi Medium Entropy Alloy Under Pressure, M Khan and ML Ali, JOM, 76, 3099-3110 (2024). (DOI: 10.1007/s11837-024-06514-5) (abstract)
Concentration-Dependent Diffusion of Monoclonal Antibodies: Underlying Mechanisms of Anomalous Diffusion, G Kumar and AM Ardekani, MOLECULAR PHARMACEUTICS, 21, 2212-2222 (2024). (DOI: 10.1021/acs.molpharmaceut.3c00973) (abstract)
Vision-Language Models Can Identify Distracted Driver Behavior From Naturalistic Videos, MZ Hasan and JJ Chen and JY Wang and MS Rahman and A Joshi and S Velipasalar and C Hegde and A Sharma and S Sarkar, IEEE TRANSACTIONS ON INTELLIGENT TRANSPORTATION SYSTEMS, 25, 11602-11616 (2024). (DOI: 10.1109/TITS.2024.3381175) (abstract)
Molecular insights into the carbon dioxide sequestration in kerogen: An accelerated algorithm coupling molecular dynamics simulations and Monte Carlo methods, J Liu and T Zhang and S Sun, PROCESS SAFETY AND ENVIRONMENTAL PROTECTION, 185, 1336-1351 (2024). (DOI: 10.1016/j.psep.2024.03.117) (abstract)
The impact of low-velocity shock waves on the dynamic behaviour characteristics of nanobubbles, D Ma and XH Zhang and RS Dong and H Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 11945-11957 (2024). (DOI: 10.1039/d3cp06259g) (abstract)
Predicting density-related mechanical properties of amorphous silicon nitride using molecular dynamics simulations, YC Pan and Y Liu and PY Wang and XL Qi and R Li and DQ Yin and JY Yao, JOURNAL OF NON- CRYSTALLINE SOLIDS, 633, 122963 (2024). (DOI: 10.1016/j.jnoncrysol.2024.122963) (abstract)
Accelerated carbonation of recycled concrete aggregate in semi-wet environments: A promising technique for CO 2 utilization, YN Gao and Y Jiang and Y Tao and PL Shen and CS Poon, CEMENT AND CONCRETE RESEARCH, 180, 107486 (2024). (DOI: 10.1016/j.cemconres.2024.107486) (abstract)
Terahertz time-domain spectroscopy of nanoadditive macroscale superlubricity: Quantitative hydration investigation and deeper insight into the solid-liquid synergistic lubrication, YQ Gu and S Yi and Q Xu and J Zhang and JJ Li and TB Ma and JB Luo, TRIBOLOGY INTERNATIONAL, 195, 109634 (2024). (DOI: 10.1016/j.triboint.2024.109634) (abstract)
Remarkable strengthening of nanolayered metallic composites by nanoscale crystalline interfacial layers, YD Wang and KQ Dai and WJ Lu and SH Chen and JJ Li, MATERIALS TODAY COMMUNICATIONS, 39, 108809 (2024). (DOI: 10.1016/j.mtcomm.2024.108809) (abstract)
Atomistic investigation of phase transformations in NiTiCu shape memory alloys, WS Ko and J Hur and JY Hwang and YB Chun, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 274, 109256 (2024). (DOI: 10.1016/j.ijmecsci.2024.109256) (abstract)
Liquidus curve of a Lennard-Jones mixture, K Nishio, PHYSICAL REVIEW E, 109, 044110 (2024). (DOI: 10.1103/PhysRevE.109.044110) (abstract)
Dynamic screening by plasticity in amorphous solids, GE Hentschel and A Pomyalov and I Procaccia and O Szachter, PHYSICAL REVIEW E, 109, 044902 (2024). (DOI: 10.1103/PhysRevE.109.044902) (abstract)
Enhanced performance of lithium metal batteries via cyclic fluorinated ether based electrolytes, HA Ishfaq and CC Cardona and E Tchernychova and P Johansson and R Dominko and SD Talian, ENERGY STORAGE MATERIALS, 69, 103375 (2024). (DOI: 10.1016/j.ensm.2024.103375) (abstract)
Natural-like generation of grain boundary models and the combined effects of microstructural elements and lithiation on the plastic behavior of TiO 2: A computational study, T Okamoto and A Sorkin and K Kameda and M Ihara and H Wang and S Manzhos, COMPUTATIONAL MATERIALS SCIENCE, 239, 112989 (2024). (DOI: 10.1016/j.commatsci.2024.112989) (abstract)
Surfkit: An atomic toolkit for surface modelling with molecular adsorption, Z Liu and R Zhang, COMPUTATIONAL MATERIALS SCIENCE, 240, 112996 (2024). (DOI: 10.1016/j.commatsci.2024.112996) (abstract)
Improving the comprehensive properties of ZrO2-C materials with aid of TiO2 addition, YY Gao and Z Yu and CY Guo and EH Wang and XH Liu and EX Xu and ZJ He and XM Hou, CERAMICS INTERNATIONAL, 50, 17720-17726 (2024). (DOI: 10.1016/j.ceramint.2024.02.260) (abstract)
The growth of condensed nanodroplets in electric fields: 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, 226, 125511 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125511) (abstract)
Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions, YX Hei and ZL Liu and D Shi and X Wang and XL Sun and WX Leng and X Li, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1236, 114585 (2024). (DOI: 10.1016/j.comptc.2024.114585) (abstract)
Significant thermal rectification induced by phonon mismatch of functional groups in a single-molecule junction, RJ Hua and YL Jiang and L Shi and SX Liang and C Zhang and YR Song and RY Dong and Y Dong, JOURNAL OF PHYSICS-CONDENSED MATTER, 36, 135401 (2024). (DOI: 10.1088/1361-648X/ad15c5) (abstract)
Pushing the Limits of Heat Conduction in Covalent Organic Frameworks Through High-Throughput Screening of Their Thermal Conductivity, S Thakur and A Giri, SMALL, 20 (2024). (DOI: 10.1002/smll.202401702) (abstract)
Collaboration on Machine-Learned Potentials with IPSuite: A Modular Framework for Learning-on-the-Fly, F Zills and MR Schäfer and N Segreto and J Kästner and C Holm and S Tovey, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 3662-3676 (2024). (DOI: 10.1021/acs.jpcb.3c07187) (abstract)
Reversible pH-Gated MXene Membranes with Ultrahigh Mono-/Divalent-Ion Selectivity, RM Xu and JY Zhang and Y Kang and H Yu and WM Zhang and M Hua and BC Pan and XW Zhang, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 58, 6835-6842 (2024). (DOI: 10.1021/acs.est.3c10497) (abstract)
Insights into Lithium Sulfide Glass Electrolyte Structures and Ionic Conductivity via Machine Learning Force Field Simulations, R Zhou and K Luo and SW Martin and Q An, ACS APPLIED MATERIALS & INTERFACES, 16, 18874-18887 (2024). (DOI: 10.1021/acsami.4c00618) (abstract)
Structural Properties of Ions and Polyelectrolytes in Aqueous Solutions under External Electric Fields: The Sign Effect, CJ Lin and JJ Wang and Y Jiang and SL Chen and HF Li and WH Zhao and QR Huang and CR Rong and XZ Duan, CHINESE JOURNAL OF POLYMER SCIENCE, 42, 1341-1352 (2024). (DOI: 10.1007/s10118-024-3105-9) (abstract)
Exploring the stable structures of cerium oxide nanoclusters using high-dimensional neural network potential, HB Cai and QH Ren and Y Gao, NANOSCALE ADVANCES, 6, 2623-2628 (2024). (DOI: 10.1039/d3na01119d) (abstract)
The behavior of surfactant microemulsion in clay-hosted nanopores, H Xiong and D Devegowda and H Wu and BT Kang and H Liu, JOURNAL OF MOLECULAR LIQUIDS, 401, 124606 (2024). (DOI: 10.1016/j.molliq.2024.124606) (abstract)
Implementing electronic signatures of graphene and hexagonal boron nitride in twisted bilayer molybdenum disulfide, FM Arnold and A Ghasemifard and A Kuc and T Heine, MATERIALS TODAY, 73, 96-104 (2024). (DOI: 10.1016/j.mattod.2024.01.012) (abstract)
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MMoT: Mixture-of-Modality-Tokens Transformer for Composed Multimodal Conditional Image Synthesis, JB Zheng and DQ Liu and CY Wang and MH Hu and ZP Yang and CX Ding and DC Tao, INTERNATIONAL JOURNAL OF COMPUTER VISION, 132, 3537-3565 (2024). (DOI: 10.1007/s11263-024-02044-4) (abstract)
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Long-range proton and hydroxide ion transfer dynamics at the water/CeO2 interface in the nanosecond regime: reactive molecular dynamics simulations and kinetic analysis, T Kobayashi and T Ikeda and A Nakayama, CHEMICAL SCIENCE, 15, 6816-6832 (2024). (DOI: 10.1039/d4sc01422g) (abstract)
Nanophononic metamaterials induced proximity effect in heat flux regulation, J Zhang and HC Zhang and G Zhang, FRONTIERS OF PHYSICS, 19, 23204 (2024). (DOI: 10.1007/s11467-023-1349-4) (abstract)
The effects of physical morphologies and strain rate on piezoelectric potential of boron nitride nanotubes: a molecular dynamics simulation, G Ghashami and MM Zand and M Mahnama and SMV Allaei and M Lopez-Suárez, NANOTECHNOLOGY, 35, 145401 (2024). (DOI: 10.1088/1361-6528/ad0052) (abstract)
Exploring thermal properties of PbSnTeSe and PbSnTeS high entropy alloys with machine-learned potentials, CM Chang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 035008 (2024). (DOI: 10.1088/1361-651X/ad2540) (abstract)
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Investigations into penetration depth profiles of hydrogenic species in beryllium plasma-facing components via molecular dynamics simulations, A Liptak and KD Lawson and M Hasan, PLASMA PHYSICS AND CONTROLLED FUSION, 66, 045005 (2024). (DOI: 10.1088/1361-6587/ad20f9) (abstract)
Simulating the replication and entanglement of semi-rigid polymers in nano-injection moulding, YQ Jiao and WS Ma, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 035010 (2024). (DOI: 10.1088/1361-651X/ad2286) (abstract)
Study on the atomic removal behavior and damage formation mechanism of nano cutting copper-nickel alloy with diamond tool, Y He and ZK Gao and ML Tang and XJ Gao and L Fan and JT Sun, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 035011 (2024). (DOI: 10.1088/1361-651X/ad2542) (abstract)
Enhancing mechanical performance of Al0.3CoCrFeNi HEA films through graphene coating: insights from nanoindentation and dislocation mechanism analysis, S Barman and KK Gupta and S Dey, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 035012 (2024). (DOI: 10.1088/1361-651X/ad2789) (abstract)
Atomistically informed dislocation dynamics simulations: application to dislocation-loop interactions in zirconium, LM Dupuy and W Kassem and E Clouet and F Onimus, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 035015 (2024). (DOI: 10.1088/1361-651X/ad278a) (abstract)
Ion correlations in quaternary ionic liquids electrolytes, JH Tong and XD Liang and N von Solms and F Huo and BL Zhuang, JOURNAL OF PHYSICS- MATERIALS, 7, 025006 (2024). (DOI: 10.1088/2515-7639/ad26b2) (abstract)
Mechanism of hydrogen isotope exchange for tritium removal in plasma- facing materials: a multi-scale investigation, F Sun and C Hao and DY Chen and H Zhou and Y Oya and J Zhu and J Tang and H Zong and L Luo and Y Wu, NUCLEAR FUSION, 64, 046011 (2024). (DOI: 10.1088/1741-4326/ad280b) (abstract)
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Thermal Properties of NaF-KF and NaF-KF-MgF2 Molten eutectic Mixtures: Experiment and Simulation, AV Rudenko and AA Redkin and AY Galashev and KA Abramova and OR Rakhmanova and EA Il'ina and SV Pershina and YP Zaikov, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 45, 47 (2024). (DOI: 10.1007/s10765-024-03335-1) (abstract)
Influence of electric field on moisture-absorbing characteristics at the FRP/RPUF interface: experimental study and molecular dynamics simulation, J Xie and ZQ Liu and YP Zhang and HN Tian and K Chen and Q Xie and FC Lü and L Cheng, PHYSICA SCRIPTA, 99, 045947 (2024). (DOI: 10.1088/1402-4896/ad316d) (abstract)
Molecular dynamics simulation of intergranular fracture in austenitic steel containing precipitation, LM Wei and S Wang and WX Hao and Y Liu and JC Zhu, PHYSICA SCRIPTA, 99, 045948 (2024). (DOI: 10.1088/1402-4896/ad314b) (abstract)
Poly(styrene-co-1-octene) behavioral differences in aliphatic and aromatic solvents: molecular dynamics simulation and DFT-D quantum calculations, S Rasouli and A Rohani, PHYSICA SCRIPTA, 99, 045956 (2024). (DOI: 10.1088/1402-4896/ad2e5e) (abstract)
Applied electric field to repair metal defects and accelerate dehydrogenation, YP Gao and XG Zeng and MH Chi, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 035030 (2024). (DOI: 10.1088/1361-651X/ad2d67) (abstract)
An aqueous magnesium-ion hybrid supercapacitor operated at-50 °C, GS Yang and GR Qu and C Fang and J Deng and XQ Xu and YH Xie and T Sun and YC Zhu and JX Zheng and H Zhou, GREEN ENERGY & ENVIRONMENT, 9, 702-712 (2024). (DOI: 10.1016/j.gee.2022.09.004) (abstract)
High Temperature Tensile and Compressive Behaviors of Nanostructured Polycrystalline AlCoCrFeNi High Entropy Alloy: A Molecular Dynamics Study, S Yoon and Y Kimura and M Uchida and Y Ju and Y Toku, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 146, 021003 (2024). (DOI: 10.1115/1.4063802) (abstract)
Moment tensor potential for static and dynamic investigations of screw dislocations in bcc Nb, N Zotov and K Gubaev and J Woerner and B Grabowski, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 035032 (2024). (DOI: 10.1088/1361-651X/ad2d68) (abstract)
Runtime Performance Anomaly Diagnosis in Production HPC Systems Using Active Learning, B Aksar and E Sencan and B Schwaller and O Aaziz and VJ Leung and J Brandt and B Kulis and M Egele and AK Coskun, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 35, 693-706 (2024). (DOI: 10.1109/TPDS.2024.3365462) (abstract)
A hybrid Gaussian mixture/DSMC approach to study the Fourier thermal problem, SM Nejad and FA Peters and SV Nedea and AJH Frijns and DMJ Smeulders, MICROFLUIDICS AND NANOFLUIDICS, 28, 22 (2024). (DOI: 10.1007/s10404-024-02719-x) (abstract)
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Local Structures of Ex-Solved Nanoparticles Identified by Machine- Learned Potentials, S Kang and JK Kim and H Kim and YH Son and J Chang and J Kim and DW Kim and JM Lee and HJ Kwon, NANO LETTERS, 24, 4224-4232 (2024). (DOI: 10.1021/acs.nanolett.4c00388) (abstract)
Evolutionary Search and Theoretical Study of Silicene Grain Boundaries' Mechanical Properties, JN Zhang and A Koneru and SKRS Sankaranarayanan and CM Lilley, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 6019-6030 (2024). (DOI: 10.1021/acs.jpcc.3c07294) (abstract)
Mechanical behavior of Ni/Ti bilayer-based shape memory alloys: Endorsement via atomistic simulations, T Adhikary and GP Das and S Biswas and S Aich, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART E-JOURNAL OF PROCESS MECHANICAL ENGINEERING (2024). (DOI: 10.1177/09544089241241393) (abstract)
Composition Engineering on the Structure and Transport Properties of CaO-SiO2-P2O5 System: A Computational Insight, H Sun and J Yang and RH Zhang, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 55, 1812-1829 (2024). (DOI: 10.1007/s11663-024-03068-4) (abstract)
Theoretical investigation on the solid-liquid phase transition of gallium through free energy analysis, A Debnath and CK Das, JOURNAL OF MOLECULAR MODELING, 30, 111 (2024). (DOI: 10.1007/s00894-024-05909-0) (abstract)
Interfacial Thickness Characterization and Tensile Properties of Calcium-Silicate-Hydrate/Calcium Hydroxide Composites via Molecular Dynamics Simulations, XY Zhao and JK Zhou, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 36, 04024015 (2024). (DOI: 10.1061/JMCEE7.MTENG-16703) (abstract)
Elite-guided equilibrium optimiser based on information enhancement: Algorithm and mobile edge computing applications, ZS Wang and SJ Li and HW Ding and G Dhiman and P Hou and AS Li and P Hu and ZJ Yang and J Wang, CAAI TRANSACTIONS ON INTELLIGENCE TECHNOLOGY, 9, 1126-1171 (2024). (DOI: 10.1049/cit2.12316) (abstract)
Tension-Compression Asymmetry of BCC NbMoTaW in High Entropy Alloy Nanowires, Y Pan and T Fu and MY Duan and CY Li and H Hu and XH Peng, ACS APPLIED NANO MATERIALS, 7, 8121-8129 (2024). (DOI: 10.1021/acsanm.4c00720) (abstract)
Exploring Cu-Doped Co3O4 Bifunctional Oxygen Electrocatalysts for Aqueous Zn-Air Batteries, A Behera and D Seth and M Agarwal and MA Haider and AJ Bhattacharyya, ACS APPLIED MATERIALS & INTERFACES, 16, 17574-17586 (2024). (DOI: 10.1021/acsami.4c00571) (abstract)
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Grain boundary effects on defect production and damage cascade evolution in SiC/PyC interface: A molecular dynamics study, ZQ Cai and YM Li and WJ Li and J Wu and LY Zhang and Z Shao and B Lei and QM Zhang, MODERN PHYSICS LETTERS B, 38 (2024). (DOI: 10.1142/S0217984924503299) (abstract)
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Simulation of cavitation erosion damage and structural evolution caused by nano-bubbles for iron, C Tan and J Shang and Z Li, PHYSICS OF FLUIDS, 36, 042003 (2024). (DOI: 10.1063/5.0202318) (abstract)
Controlled thermally-driven mass transport in carbon nanotubes using carbon hoops, YL Li and SY Li and MF Wang and RL Zhang, CHINESE PHYSICS B, 33, 046101 (2024). (DOI: 10.1088/1674-1056/ad14ff) (abstract)
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Wide frequency phonons manipulation in Si nanowire by introducing nanopillars and nanoparticles, YT Li and YG Liu and X Li and HX Li and ZX Wang and JY Zhang, CHINESE PHYSICS B, 33, 046502 (2024). (DOI: 10.1088/1674-1056/ad0290) (abstract)
Coarse-Grained Simulations on Polyethylene Crystal Network Formation and Microstructure Analysis, MA Hussain and T Yamamoto and SF Adil and SGR Yao, POLYMERS, 16, 1007 (2024). (DOI: 10.3390/polym16071007) (abstract)
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Structural Causes of Brittleness Changes in Aluminosilicate Glasses with Different Cooling Rates, LQ Zheng and SM Liu and FS Ji and LJ Tong and SQ Xu, MATERIALS, 17, 1595 (2024). (DOI: 10.3390/ma17071595) (abstract)
Molecular Dynamics Study of Nanoribbon Formation by Encapsulating Cyclic Hydrocarbon Molecules inside Single-Walled Carbon Nanotube, S Eskandari and J Koltai and I Laszlo and J Kuerti, NANOMATERIALS, 14, 627 (2024). (DOI: 10.3390/nano14070627) (abstract)
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Experimental validation of the analytic model for the temporal decay of the density auto-correlation function in a strongly coupled dusty plasma, A Dhaka and P Bandyopadhyay and PV Subhash and A Sen, PHYSICS OF PLASMAS, 31, 043703 (2024). (DOI: 10.1063/5.0185625) (abstract)
Photocatalytic activity of dual defect modified graphitic carbon nitride is robust to tautomerism: machine learning assisted ab initio quantum dynamics, S Agrawal and BP Wang and YF Wu and D Casanova and OV Prezhdo, NANOSCALE, 16, 8986-8995 (2024). (DOI: 10.1039/d4nr00606b) (abstract)
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Revealing Crack Propagation and Mechanical Behavior of Corroded Aluminum Alloys, Y Zhang and AD Wang and QH Fang and WF Yang and WJ Fan and J Li, SYMMETRY-BASEL, 16, 422 (2024). (DOI: 10.3390/sym16040422) (abstract)
Molecular Dynamics Study of Temperature Dependence of Grain Boundaries (100) in Pure Aluminum with Application of Machine Learning, EV Fomin, METALS, 14, 415 (2024). (DOI: 10.3390/met14040415) (abstract)
Anisotropy effect on the motion of edge dislocation in body-centered- cubic Fe, X Sun and HX Cheng and SQ Cheng and HX Xie, AIP ADVANCES, 14, 045242 (2024). (DOI: 10.1063/5.0204305) (abstract)
Simulation, Structural, Thermal and Mechanical Properties of the FeTiTaVW High Entropy Alloy, R Martins and AP Gonçalves and JB Correia and A Galatanu and E Alves and E Tejado and JY Pastor and M Dias, METALS, 14, 436 (2024). (DOI: 10.3390/met14040436) (abstract)
Atomistic Simulation Study of Grain Boundary Segregation and Grain Boundary Migration in Ni-Cr Alloys, PW Huang and QX Xiao and WY Hu and BW Huang and DW Yuan, METALS, 14, 454 (2024). (DOI: 10.3390/met14040454) (abstract)
Studying the Effects of Dissolved Noble Gases and High Hydrostatic Pressure on the Spherical DOPC Bilayer Using Molecular Dynamic Simulations, E Pavlyuk and I Yungerman and A Bliznyuk and Y Moskovitz, MEMBRANES, 14, 89 (2024). (DOI: 10.3390/membranes14040089) (abstract)
Investigating the Thermal Conductance of the Cu/Si Interface Using the Molecular Dynamics Method, S Liu and YY Zhi and HQ Song and HJ Li and WP Wang and XY Hu and DB Zhang, METALS, 14, 453 (2024). (DOI: 10.3390/met14040453) (abstract)
Molecular Dynamics Simulations of Different Nanoparticles at Substrates, M Borówko and T Staszewski, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 25, 4550 (2024). (DOI: 10.3390/ijms25084550) (abstract)
Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations, M Lass and T Kenter and C Plessl and M Brehm, ENTROPY, 26, 322 (2024). (DOI: 10.3390/e26040322) (abstract)
Nickel Nanoparticles: Insights into Sintering Dynamics, L Bajtosová and B Kihoulou and R Králik and J Hanus and M Cieslar, CRYSTALS, 14, 321 (2024). (DOI: 10.3390/cryst14040321) (abstract)
Atomic-Level Insights into Defect-Driven Nitrogen Doping of Reduced Graphene Oxide, G Kang and H Kim and HK Lim, CATALYSTS, 14, 242 (2024). (DOI: 10.3390/catal14040242) (abstract)
The Catalytic Effect of Pt on Lignin Pyrolysis: A Reactive Molecular Dynamics Study, WM Zhan and KJ Li and R Khanna and Y Konyukhov and Z Liang and YS Bu and Z Sun and CH Jiang and JL Zhang, SUSTAINABILITY, 16, 3419 (2024). (DOI: 10.3390/su16083419) (abstract)
Waves in elastic bars under axial constant velocity loading, YD Zhang and XZ Jia and YS Liu and EL Gao and LQ Shui, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 273, 109230 (2024). (DOI: 10.1016/j.ijmecsci.2024.109230) (abstract)
Enhancing understanding metal matrix composites through molecular dynamics simulation: A comprehensive review, CT Zhao and JM Zhou and KD Zhong and YF Bai and LH Qi, COMPUTATIONAL MATERIALS SCIENCE, 239, 112993 (2024). (DOI: 10.1016/j.commatsci.2024.112993) (abstract)
Neural network molecular dynamics study of LiGe2(PO4)3: Investigation of structure, IA Balyakin and MI Vlasov and SV Pershina and DM Tsymbarenko and AA Rempel, COMPUTATIONAL MATERIALS SCIENCE, 239, 112979 (2024). (DOI: 10.1016/j.commatsci.2024.112979) (abstract)
A Comparative Computational Study of the Solidification Kinetic Coefficients for the Soft-Sphere BCC-Melt and the FCC-Melt Interfaces, Z Liang and X Zhang and YS Wang and ST Lv and DV Alexandrov and HT Liang and Y Yang, CRYSTALS, 14, 292 (2024). (DOI: 10.3390/cryst14040292) (abstract)
On the role of interfacial coherency and carbon in niobium segregation at ferrite/austenite interface: An atomistic study, J Chai and HK Dong and JY Zhang and K Shen and ZG Yang and H Chen, SCRIPTA MATERIALIA, 247, 116109 (2024). (DOI: 10.1016/j.scriptamat.2024.116109) (abstract)
Impact of Copolymer Architecture on Demicellization and Cargo Release via Head-to-Tail Depolymerization of Hydrophobic Blocks or Branches, C Gioldasis and A Gkamas and C Vlahos, POLYMERS, 16, 1127 (2024). (DOI: 10.3390/polym16081127) (abstract)
Validation workflow for machine learning interatomic potentials for complex ceramics, K Ghaffari and S Bavdekar and DE Spearot and G Subhash, COMPUTATIONAL MATERIALS SCIENCE, 239, 112983 (2024). (DOI: 10.1016/j.commatsci.2024.112983) (abstract)
Unveiling the Nanoconfinement Effect on Crystallization of Semicrystalline Polymers Using Coarse-Grained Molecular Dynamics Simulations, J Yang and YT Chen and ZK Yang and LJL Dai and H Choi and ZX Meng, POLYMERS, 16, 1155 (2024). (DOI: 10.3390/polym16081155) (abstract)
Nano-scale delving of temperature effect on interfacial adhesion of nano-rubber coated cement paste under harsh environment, XD Zhu and A Zaoui and W Sekkal, DEVELOPMENTS IN THE BUILT ENVIRONMENT, 18, 100426 (2024). (DOI: 10.1016/j.dibe.2024.100426) (abstract)
Enhancing ion transport in pressure-driven nanofluidic systems for energy harvesting, L Zhou and DC Shi and CX Gong and YG Zhou and JS Chen and ZG Li, PHYSICS OF FLUIDS, 36, 042012 (2024). (DOI: 10.1063/5.0195325) (abstract)
TRAINING OF MACHINE LEARNING POTENTIALS FOR THE MODELING OF NUCLEATION IN GRAPHITE, SV Erokhin and MA Builova and PB Sorokin, JOURNAL OF STRUCTURAL CHEMISTRY, 65, 831-839 (2024). (DOI: 10.1134/S0022476624040188) (abstract)
A study of thermodynamic and transport properties of Novichok agents (A230, A232, A234) via molecular dynamics simulations: Insights into Mirzayanov's proposed structures, M Chalaris and A Koufou, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1236, 114584 (2024). (DOI: 10.1016/j.comptc.2024.114584) (abstract)
Effect of Loading Temperature on Processed Surface of Ni3Al-Based Alloy by MD Simulation, L Jin and KQ Li and TH Yi, RARE METAL MATERIALS AND ENGINEERING, 53, 1011-1020 (2024). (DOI: 10.12442/j.issn.1002-185X.20230552) (abstract)
Influence of Water on Tensile Behavior of Illite through the Molecular Dynamics Method, M Lu and QF Diao and YY Zheng and ZY Yin and Z Dai, INTERNATIONAL JOURNAL OF GEOMECHANICS, 24, 04024024 (2024). (DOI: 10.1061/IJGNAI.GMENG-8999) (abstract)
Proton Transport, Electroosmotic Drag and Oxygen Permeation in Polytetrafluoroethylene Reinforced Ionomer Membranes and Their Effects on Fuel Cell Performance, C Luo and QS Guo and C Feng and Y Wang and PW Ming and CM Zhang, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 171, 034513 (2024). (DOI: 10.1149/1945-7111/ad34fe) (abstract)
Molecular dynamics simulation study of oil slippage on polymer grafted surface: The role of grafting density, YP Wang and SL Liu, JOURNAL OF POLYMER SCIENCE, 62, 4889-4897 (2024). (DOI: 10.1002/pol.20240105) (abstract)
Insights into the thermomechanical and interfacial behaviors of polymer-clay nanocomposites via coarse-grained molecular dynamics simulations, WJ Nie and YC Liao and S Ghazanfari and Y Wang and XY Wang and Y Huang and WJ Xia, POLYMER COMPOSITES, 45, 8508-8526 (2024). (DOI: 10.1002/pc.28357) (abstract)
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Thermal rectification in novel two-dimensional hybrid graphene/BCN sheets: A molecular dynamics simulation, O Farzadian and F Yousefi and M Shafiee and F Khoeini and C Spitas and KV Kostas, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 129, 108763 (2024). (DOI: 10.1016/j.jmgm.2024.108763) (abstract)
Experimental and theoretical studies of binary liquid mixtures containing methyl 2-hydroxyisobutyrate and alkanol (C3-C4 ) at 288.15 K-323.15 K, S Verma and S Kim and S Maken and Y Lee, JOURNAL OF CHEMICAL THERMODYNAMICS, 195, 107291 (2024). (DOI: 10.1016/j.jct.2024.107291) (abstract)
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Corrosion behavior of droplet moving on metal copper surfaces: A reactive molecular dynamics simulation investigation, C Zhao and H Dong and N Kong and X Tan and JP Zhou, COMPUTATIONAL MATERIALS SCIENCE, 239, 112987 (2024). (DOI: 10.1016/j.commatsci.2024.112987) (abstract)
Short-range order effects on the thermodynamic behavior of Al x CoCrFeNi high-entropy alloys, MAA Hasan and S Shin and PK Liaw, COMPUTATIONAL MATERIALS SCIENCE, 239, 112980 (2024). (DOI: 10.1016/j.commatsci.2024.112980) (abstract)
Investigation into the mechanism of surface atom emission from an individual cathode spot using molecular dynamics simulation, HN Yang and SH Shen and RY Xu and MY Zhou and ZD Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 57, 135203 (2024). (DOI: 10.1088/1361-6463/ad1353) (abstract)
Significant Impact of Defect Fluctuation on Charge Dynamics in CsPbI3: A Study Combining Machine Learning with Quantum Dynamics, YL Liu and WH Fang and R Long, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 3764-3771 (2024). (DOI: 10.1021/acs.jpclett.4c00657) (abstract)
Effects of Surface Hydrophilicity and Heterogeneity on CO2 Conversion to H2CO3 in the Nanopores of Layered Materials, N Dasgupta and TA Ho and SB Rempe and YF Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 5878-5888 (2024). (DOI: 10.1021/acs.jpcc.3c08383) (abstract)
Dynamical Performance of Graphene Aerogel with Ductile and Brittle Characteristics, KL Xiao and W Zhang and MQ Zhu and QY Yin and A Fortunelli and WA Goddard and XQ Wu, ADVANCED FUNCTIONAL MATERIALS, 34 (2024). (DOI: 10.1002/adfm.202401473) (abstract)
Electrolyte Dependence of Li+ Transport Mechanisms in Small Molecule Solvents from Classical Molecular Dynamics, E Crabb and A Aggarwal and R Stephens and Y Shao-Horn and G Leverick and JC Grossman, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 3427-3441 (2024). (DOI: 10.1021/acs.jpcb.3c07999) (abstract)
Supercoiled DNA Minicircles under Double-strand Breaks, YP Qiao and CL Ren, CHINESE JOURNAL OF POLYMER SCIENCE, 42, 886-894 (2024). (DOI: 10.1007/s10118-024-3106-8) (abstract)
Machine learning heralding a new development phase in molecular dynamics simulations, E Prasnikar and M Ljubic and A Perdih and J Borisek, ARTIFICIAL INTELLIGENCE REVIEW, 57, 102 (2024). (DOI: 10.1007/s10462-024-10731-4) (abstract)
Stochastic thermodynamics of Brownian motion in temperature gradient, MN Ding and J Wu and XJ Xing, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2024, 033203 (2024). (DOI: 10.1088/1742-5468/ad2dd9) (abstract)
Mechanical property dependence on compositional heterogeneity in Co-P metallic nanoglasses, T Li and NN Li and SM Zhang and GP Zheng, SCIENTIFIC REPORTS, 14, 7458 (2024). (DOI: 10.1038/s41598-024-58247-9) (abstract)
MoS2 phononic crystals for advanced thermal management, P Xiao and A El Sachat and EC Angel and RC Ng and G Nikoulis and J Kioseoglou and K Termentzidis and CMS Torres and M Sledzinska, SCIENCE ADVANCES, 10, eadm8825 (2024). (DOI: 10.1126/sciadv.adm8825) (abstract)
From ionic clusters dynamics to network constraints in ionic polymer solutions, S Wijesinghe and C Kosgallana and M Senanayake and SS Mohottalalage and P Zolnierczuk and L Stingaciu and GS Grest and D Perahia, PHYSICAL REVIEW E, 109, 034501 (2024). (DOI: 10.1103/PhysRevE.109.034501) (abstract)
Deciphering the controlling factors for phase transitions in zeolitic imidazolate frameworks, T Du and SW Li and S Ganisetti and M Bauchy and YZ Yue and MM Smedskjaer, NATIONAL SCIENCE REVIEW, 11, nwae023 (2024). (DOI: 10.1093/nsr/nwae023) (abstract)
Hydrogen adsorption and diffusion behavior in kaolinite slit for underground hydrogen storage: A hybrid GCMC-MD simulation study, ZX Shang and YF Yang and L Zhang and H Sun and JJ Zhong and K Zhang and J Yao, CHEMICAL ENGINEERING JOURNAL, 487, 150517 (2024). (DOI: 10.1016/j.cej.2024.150517) (abstract)
Material removal characteristic of single abrasive scratching 4H-SiC crystal with different crystal surface, J Li and HY Zhao and XJ Gao and L He and DQ Zhou, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 177, 108382 (2024). (DOI: 10.1016/j.mssp.2024.108382) (abstract)
Investigation of electrochemical characteristics and nucleation mechanism of cerium influenced by Fin LiCl-KCl-CsCl melts, XR Xu and WQ Zhuo and XY Zhang and CZ Zhu and CY Wang and YC Ding and SQ Guo and WT Zhou and YF Wang, JOURNAL OF MOLECULAR LIQUIDS, 400, 124582 (2024). (DOI: 10.1016/j.molliq.2024.124582) (abstract)
Molecular Dynamics simulations and discrete perturbation theory for systems interacting via the parabolic-well pair potential, AD Ríos- Roldán and JA Moreno-Razo and MA Chávez-Rojo and VM Trejos, JOURNAL OF MOLECULAR LIQUIDS, 400, 124522 (2024). (DOI: 10.1016/j.molliq.2024.124522) (abstract)
Deswelling Mechanisms of PNIPAM Grafted in Nanochannels: A Molecular Dynamics Simulation Study, XZ Chen and D Niu and HT Gao and M Du, LANGMUIR, 40, 7692-7700 (2024). (DOI: 10.1021/acs.langmuir.4c00381) (abstract)
Force Fields for High Concentration Aqueous KOH Solutions and Zincate Ions, AL Frischknecht and MJ Stevens, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 3475-3484 (2024). (DOI: 10.1021/acs.jpcb.3c08302) (abstract)
Effect of Interlayer Bonding on Superlubric Sliding of Graphene Contacts: A Machine-Learning Potential Study, PH Ying and A Natan and O Hod and M Urbakh, ACS NANO, 18, 10133-10141 (2024). (DOI: 10.1021/acsnano.3c13099) (abstract)
Surface Depassivation via B-O Dative Bonds Affects the Friction Performance of B-Doped Carbon Coatings, S Peeters and T Kuwahara and F Härtwig and S Makowski and V Weihnacht and AF Lasagni and M Dienwiebel and M Moseler and G Moras, ACS APPLIED MATERIALS & INTERFACES, 16, 18112-18123 (2024). (DOI: 10.1021/acsami.3c18803) (abstract)
Extraction of local structure differences in silica based on unsupervised learning, AKA Lu and JB Lin and Y Futamura and T Sakurai and R Tamura and T Miyazaki, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 11657-11666 (2024). (DOI: 10.1039/d3cp06298h) (abstract)
Effective Entanglement and Constraint Release in Deformed Polymer Melts, LF Wu and LF Mao and Z Wang, MACROMOLECULES, 57, 3202-3211 (2024). (DOI: 10.1021/acs.macromol.4c00204) (abstract)
Transferable Water Potentials Using Equivariant Neural Networks, T Maxson and T Szilvási, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 3740-3747 (2024). (DOI: 10.1021/acs.jpclett.4c00605) (abstract)
Lattice dynamics and heat transport in zeolitic imidazolate framework glasses, CY Yuan and SS Sorensen and T Du and ZY Zhang and YC Song and Y Shi and J Neuefeind and MM Smedskjaer, JOURNAL OF CHEMICAL PHYSICS, 160, 124502 (2024). (DOI: 10.1063/5.0196613) (abstract)
Unravelling the formation of carbyne nanocrystals from graphene nanoconstrictions through the hydrothermal treatment of agro-industrial waste molasses, S Jeevanandham and D Kochhar and O Agrawal and S Pahari and C Kar and T Goswami and I Sulania and M Mukherjee, NANOSCALE ADVANCES, 6, 2390-2406 (2024). (DOI: 10.1039/d4na00076e) (abstract)
Probing the critical point of MgSiO3 using deep potential simulation, FY Xu and ZG Li and XR Chen and HY Geng and L Liu and JB Hu, JOURNAL OF APPLIED PHYSICS, 135, 125901 (2024). (DOI: 10.1063/5.0189696) (abstract)
The lattice thermal conductivity of hafnia: The influence of high-order scatterings and phonon coherence, X Xiang and H Fan and YG Zhou, JOURNAL OF APPLIED PHYSICS, 135, 125102 (2024). (DOI: 10.1063/5.0190047) (abstract)
An atomistic study of sticking, bouncing, and aggregate destruction in collisions of grains with small aggregates, ML Nietiadi and HM Urbassek and Y Rosandi, SCIENTIFIC REPORTS, 14, 7439 (2024). (DOI: 10.1038/s41598-024-57844-y) (abstract)
Effect of Cr and Ni on mechanical response and microstructural evolution of nanocrystalline ferrite: A molecular dynamics study, WW Huang and JY Tang and WH Zhou and J Wen and Z Li and KL Li, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 273, 109226 (2024). (DOI: 10.1016/j.ijmecsci.2024.109226) (abstract)
Edge dislocation depinning from hydrogen atmosphere in α-iron, MF Kapci and P Yu and J Marian and GS Liu and Y Shen and Y Li and B Bal, SCRIPTA MATERIALIA, 247, 116094 (2024). (DOI: 10.1016/j.scriptamat.2024.116094) (abstract)
Homogeneous water vapor condensation with a deep neural network potential model, SH Zhong and ZY Shi and B Zhang and ZC Wen and LF Chen, JOURNAL OF CHEMICAL PHYSICS, 160, 124303 (2024). (DOI: 10.1063/5.0189448) (abstract)
From anti-Arrhenius to Arrhenius behavior in a dislocation-obstacle bypass: Atomistic simulations and theoretical investigation, M Nahavandian and S Sarkar and S Bagchi and D Perez and E Martinez, COMPUTATIONAL MATERIALS SCIENCE, 239 (2024). (DOI: 10.1016/j.commatsci.2024.112954) (abstract)
Sintering mechanism between silver nanoparticles and SiC/Cu plates: A molecular dynamics simulation, GG Ye and JS Zhang and P Zhang and K Meng, POWDER TECHNOLOGY, 439, 119695 (2024). (DOI: 10.1016/j.powtec.2024.119695) (abstract)
Evaluation and improvement of Gay-Berne interaction potential to simulate 3D DLVO interaction of clay particles, A Casarella and A Tarantino and V Richefeu and A di Donna, COMPUTERS AND GEOTECHNICS, 170, 106221 (2024). (DOI: 10.1016/j.compgeo.2024.106221) (abstract)
Multi-scale simulation of Mo-Ag laminated metal matrix composites with Mo-Ag diffusion layer and parallel gap resistance welding in solar cells, XY Chen and K Wang and ZM Wang and Y Huang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 30, 1380-1387 (2024). (DOI: 10.1016/j.jmrt.2024.03.092) (abstract)
Effects of high temperature and high humidity on the reliability of copper/ epoxy bond, SJ Zhao and CT Chen and M Nishijima and R Okumura and M Haga and M Ueshima and H Suzuki and H Takenaka and K Suganuma, APPLIED SURFACE SCIENCE, 660, 159970 (2024). (DOI: 10.1016/j.apsusc.2024.159970) (abstract)
Analyzing Lipid Membrane Defects via a Coarse-Grained to Triangulated Surface Map: The Role of Lipid Order and Local Curvature in Molecular Binding, RWI van der Pol and BW Brinkmann and GJA Sevink, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 2888-2900 (2024). (DOI: 10.1021/acs.jctc.4c00082) (abstract)
All-Atom Molecular Dynamics Simulations of Cationic Polyelectrolyte Brushes in the Presence of Halide Counterions, R Ishraaq and S Das, MACROMOLECULES, 57, 3037-3046 (2024). (DOI: 10.1021/acs.macromol.4c00244) (abstract)
Molecular Dynamics Simulations of Crumpling Polymer-Grafted Graphene Sheets: Implications for Functional Nanocomposites, YC Liao and OM Palmero and A Arshad and L Chen and WJ Xia, ACS APPLIED NANO MATERIALS, 7, 7802-7811 (2024). (DOI: 10.1021/acsanm.4c00425) (abstract)
Probing the Electrode-Electrolyte Interface of Sodium/Glyme-Based Battery Electrolytes, DI Senadheera and O Carrillo-Bohorquez and EO Nachaki and R Jorn and DG Kuroda and R Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 5798-5808 (2024). (DOI: 10.1021/acs.jpcc.3c08083) (abstract)
Interface Amorphization Controls Maximum Wear Resistance of Multinanolayer DLC/WC Coatings, L Ma and N Nemati and DE Kim and R Aghababaei, ACS APPLIED MATERIALS & INTERFACES, 16, 18090-18098 (2024). (DOI: 10.1021/acsami.3c18218) (abstract)
Atomistic description of conductive bridge formation in two-dimensional material based memristor, S Mitra and S Mahapatra, NPJ 2D MATERIALS AND APPLICATIONS, 8, 26 (2024). (DOI: 10.1038/s41699-024-00465-w) (abstract)
Graphene nanoribbons grown in hBN stacks for high-performance electronics, BS Lyu and JJ Chen and S Wang and S Lou and PY Shen and JX Xie and L Qiu and I Mitchell and C Li and C Hu and XL Zhou and K Watanabe and T Taniguchi and XQ Wang and JF Jia and Q Liang and GR Chen and TX Li and SY Wang and WG Ouyang and O Hod and F Ding and M Urbakh and ZW Shi, NATURE, 628, 758-+ (2024). (DOI: 10.1038/s41586-024-07243-0) (abstract)
Predicting failure locations in model end-linked polymer networks, H Zhang and RA Riggleman, PHYSICAL REVIEW MATERIALS, 8, 035604 (2024). (DOI: 10.1103/PhysRevMaterials.8.035604) (abstract)
Interaction of Al-C Atoms at the Aluminum-Carbon Nanoparticle Interface, VV Reshetniak and AV Aborkin, TECHNICAL PHYSICS, 69, 17-22 (2024). (DOI: 10.1134/S106378422470021X) (abstract)
A Comprehensive Survey of Multi-Level Thresholding Segmentation Methods for Image Processing, M Amiriebrahimabadi and Z Rouhi and N Mansouri, ARCHIVES OF COMPUTATIONAL METHODS IN ENGINEERING, 31, 3647-3697 (2024). (DOI: 10.1007/s11831-024-10093-8) (abstract)
Mechanisms and control of bending of monocrystalline and polycrystalline films by gallium ion irradiation, S Xu and XF Fan and CZ Gu and WT Zheng and DJ Singh, APPLIED SURFACE SCIENCE, 660, 159927 (2024). (DOI: 10.1016/j.apsusc.2024.159927) (abstract)
Effect of reaction media on hydrogenolysis of polyethylene plastic waste: Polymer-surface interactions in small alkane/polymer blends, M Zare and PA Kots and ZR Hinton and TH III Epps and LTJ Korley and S Caratzoulas and DG Vlachos, APPLIED CATALYSIS B-ENVIRONMENT AND ENERGY, 351, 123969 (2024). (DOI: 10.1016/j.apcatb.2024.123969) (abstract)
Revealing the anti-friction mechanism of in-situ synthesized MoS2-S nanocomposite coating under different shear stress, ZH Yang and BK Ning and YN Chen and N Wang and QY Zhao and ZF Zhang and ZM Hou and Y Kang and GR Gao and K Hua, TRIBOLOGY INTERNATIONAL, 195, 109587 (2024). (DOI: 10.1016/j.triboint.2024.109587) (abstract)
Heat and mass transfer of molten carbonates at charged electrode interface and its anisotropic behavior: A molecular dynamics study, JX Pan and F Liang and XL Wei and J Ding and SL Liu, JOURNAL OF MOLECULAR LIQUIDS, 400, 124539 (2024). (DOI: 10.1016/j.molliq.2024.124539) (abstract)
Carbon nanofiber electrodes without commercial polymer precursors deliver superior electrochemical performance, REF Cincotta and S Tan and CSJ Lamiel and MM Afroz and KD Li-Oakey, JOURNAL OF ENERGY STORAGE, 87, 111268 (2024). (DOI: 10.1016/j.est.2024.111268) (abstract)
Investigating the ductile to brittle transition phenomenon in binary Fe-Ni systems using molecular dynamics simulation, RK Barik and T Jayasree and S Biswal and A Ghosh and D Chakrabarti, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 187, 105624 (2024). (DOI: 10.1016/j.jmps.2024.105624) (abstract)
The effect of silica nanoparticles on the shock adiabatic relation and tensile strength in polyurethane, ZQ Hu and JL Shao and PW Chen, MECHANICS OF MATERIALS, 192, 104979 (2024). (DOI: 10.1016/j.mechmat.2024.104979) (abstract)
Mechanical response of monolayer graphene via a multi-probe approach, J Varillas and J Lukes and A Manikas and J Manák and J Dluhos and Z Melníková and M Kalbác and C Galiotis and O Frank, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 273, 109208 (2024). (DOI: 10.1016/j.ijmecsci.2024.109208) (abstract)
Mechanical properties of Cu 46 Zr 46 Al 8 metallic glasses affected by liquid-liquid phase transition, YJ Ding and FL Shi and YY Li and Z Wang and LA Hu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 632, 122906 (2024). (DOI: 10.1016/j.jnoncrysol.2024.122906) (abstract)
Wear mechanism of diamond-cutting tool in nano-cutting polycrystalline γ-TiAl alloy based on molecular dynamics simulation, ZH Ren and RC Feng and H Cao and BC Zhou and HY Li and CL Lei, JOURNAL OF MANUFACTURING PROCESSES, 119, 118-129 (2024). (DOI: 10.1016/j.jmapro.2024.03.071) (abstract)
Impacts of local chemical ordering on the primary radiation damage in Cr-Fe-Ni multi-principal element alloys, LQ Liu and WY Li and H Wang and Y Wu and SH Jiang and XB Zhang and XJ Liu and ZP Lu, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 34, 178-186 (2024). (DOI: 10.1016/j.pnsc.2024.02.007) (abstract)
Molecular dynamics simulation of primary irradiation damage in Ti-6Al-4V alloys, TW He and XP Li and YM Qi and M Zhao and ML Feng, NUCLEAR ENGINEERING AND TECHNOLOGY, 56, 1480-1489 (2024). (DOI: 10.1016/j.net.2023.12.001) (abstract)
Moiré Pattern Controlled Phonon Polarizer Based on Twisted Graphene, ZH Qin and LY Dai and M Li and SX Li and H Wu and KE White and G Gani and PS Weiss and YJ Hu, ADVANCED MATERIALS, 36 (2024). (DOI: 10.1002/adma.202312176) (abstract)
Phase patterning of liquid crystal elastomers by laser-induced dynamic crosslinking, SH Choi and JH Kim and J Ahn and T Kim and Y Jung and D Won and J Bang and KR Pyun and S Jeong and H Kim and YG Kim and SH Ko, NATURE MATERIALS, 23 (2024). (DOI: 10.1038/s41563-024-01845-9) (abstract)
Molecular Insights into the Impact of Surface Chemistry and Pressure on Quartz Wettability: Resolving Discrepancies for Hydrogen Geo-storage, RY Zheng and TC Germann and M Gross and M Mehana, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 12, 5555-5563 (2024). (DOI: 10.1021/acssuschemeng.3c08241) (abstract)
Compositional transferability of deep potential in molten LiF-BeF2 and LaF3 mixtures: prediction of density, viscosity, and local structure, XJ Li and TR Xu and Y Gong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 12044-12052 (2024). (DOI: 10.1039/d4cp00079j) (abstract)
Role of chemical disorder in slowing down diffusion in complex concentrated alloys, SC Dai and Y Yang and YJ Wang, PHYSICAL REVIEW MATERIALS, 8, 033607 (2024). (DOI: 10.1103/PhysRevMaterials.8.033607) (abstract)
Entropy approximations for simple fluids, Y Huang and M Widom, PHYSICAL REVIEW E, 109, 034130 (2024). (DOI: 10.1103/PhysRevE.109.034130) (abstract)
New computational method for calculating of water droplet-clay contact angles: Based on molecular dynamics, J Meng and CD Li and S Zhang and H Hellevang and LY Xiang, APPLIED CLAY SCIENCE, 252, 107343 (2024). (DOI: 10.1016/j.clay.2024.107343) (abstract)
Effects of grain boundaries and quasi-plastic deformation in shocked bi-crystal boron carbide nanopillars, Z Yue and J Li and LS Liu and XM Li and H Mei and S Xu, COMPUTATIONAL MATERIALS SCIENCE, 239, 112967 (2024). (DOI: 10.1016/j.commatsci.2024.112967) (abstract)
Efficiency, accuracy, and transferability of machine learning potentials: to dislocations and cracks in iron, L Zhang and G Csányi and E van der Giessen and F Maresca, ACTA MATERIALIA, 270, 119788 (2024). (DOI: 10.1016/j.actamat.2024.119788) (abstract)
Dislocation flow turbulence simultaneously enhances strength and ductility, Y Chen and H Feng and J Li and B Liu and C Jiang and Y Liu and QH Fang and PK Liaw, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2316912121 (2024). (DOI: 10.1073/pnas.2316912121) (abstract)
Atomistic modeling of electromechanical properties of piezoelectric zinc oxide nanowires, SA Meguid and S Kundalwal and AR Alian, NANOTECHNOLOGY, 35, 135701 (2024). (DOI: 10.1088/1361-6528/ad1841) (abstract)
Water-Hydrocarbon Interactions in Anionic Pyrene Monohydrate, N LeMessurier and H Salzmann and R Leversee and JM Weber and JD Eaves, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 3200-3210 (2024). (DOI: 10.1021/acs.jpcb.3c07777) (abstract)
Amorphous-Like Ultralow Thermal Transport in Crystalline Argyrodite Cu7PS6, XC Shen and NC Ouyang and YL Huang and YH Tung and CC Yang and M Faizan and N Perez and R He and A Sotnikov and K Willa and C Wang and Y Chen and E Guilmeau, ADVANCED SCIENCE, 11 (2024). (DOI: 10.1002/advs.202400258) (abstract)
Understanding the effects of ethanol on the liposome bilayer structure using microfluidic-based time-resolved small-angle X-ray scattering and molecular dynamics simulations, M Maeki and N Kimura and Y Okada and K Shimizu and K Shibata and Y Miyazaki and A Ishida and K Yonezawa and N Shimizu and W Shinoda and M Tokeshi, NANOSCALE ADVANCES, 6, 2166-2176 (2024). (DOI: 10.1039/d3na01073b) (abstract)
Deep-potential enabled multiscale simulation of gallium nitride devices on boron arsenide cooling substrates, J Wu and E Zhou and A Huang and HB Zhang and M Hu and GZ Qin, NATURE COMMUNICATIONS, 15, 2540 (2024). (DOI: 10.1038/s41467-024-46806-7) (abstract)
Understanding the effect of layer spacing on water desalination through two-dimensional covalent organic framework membranes via molecular dynamics simulation, MJ Guan and DF Yang and HT Zhang and Q Li and JN Xu and MM Cai and QZ Liu and LY Wu, DESALINATION, 580, 117512 (2024). (DOI: 10.1016/j.desal.2024.117512) (abstract)
Molecular insights into reversible and irreversible kinks formed in nanocellulose, RZ Song and YZ Hou and ZZ He and HA Wu and YB Zhu, MECHANICS OF MATERIALS, 192, 104986 (2024). (DOI: 10.1016/j.mechmat.2024.104986) (abstract)
Study on combustion mechanism of methanol/nitromethane based on reactive molecular dynamics simulation, CC She and MM Wang and JM Gao and Z Wang and SH Jin and ML Chen and L Song and PW Chen and K Chen, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 63, 1197-1211 (2024). (DOI: 10.1016/j.ijhydene.2024.03.185) (abstract)
Development of a genetic algorithm based interatomic potential and application in thermal conductivity study of ThO2 grain boundaries, SH Ning and HJ Chen and DW Yuan and WY Hu and BW Huang, JOURNAL OF NUCLEAR MATERIALS, 594, 155035 (2024). (DOI: 10.1016/j.jnucmat.2024.155035) (abstract)
A new interatomic potential of W-Ni-Fe systems for point defects and mechanical property studies, XC Liao and YC Chen and RY Qiu and Y Liu and N Gao and F Gao and WY Hu and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 594, 155040 (2024). (DOI: 10.1016/j.jnucmat.2024.155040) (abstract)
Towards atomistic modelling of solid Pb-O formation and dissolution in liquid lead coolant: Interatomic potential development, GV Khnkoian and VS Nikolaev and VV Stegailov, JOURNAL OF NUCLEAR MATERIALS, 594, 155016 (2024). (DOI: 10.1016/j.jnucmat.2024.155016) (abstract)
Mechanical Properties of Single and Polycrystalline Solids from Machine Learning, FN Jalolov and EV Podryabinkin and AR Oganov and AV Shapeev and AG Kvashnin, ADVANCED THEORY AND SIMULATIONS, 7 (2024). (DOI: 10.1002/adts.202301171) (abstract)
ReaxFF molecular dynamics study of early oxidation of nickel nanoparticles, ZH Wang and YJ Ma and PR Zheng and JP Qian and MS Fu and YY Jiang and WK Wu and H Li, JOURNAL OF MATERIALS SCIENCE, 59, 5414-5425 (2024). (DOI: 10.1007/s10853-023-09136-5) (abstract)
A new equation for the mean free path of air, DG Tsalikis and VG Mavrantzas and SE Pratsinis, AEROSOL SCIENCE AND TECHNOLOGY, 58, 930-941 (2024). (DOI: 10.1080/02786826.2024.2333859) (abstract)
Vacancies tailoring lattice anharmonicity of Zintl-type thermoelectrics, JF Zhu and QY Ren and C Chen and C Wang and MF Shu and M He and CP Zhang and MD Le and S Torri and CW Wang and JL Wang and ZX Cheng and LS Li and GH Wang and YX Jiang and MZ Wu and Z Qu and X Tong and Y Chen and Q Zhang and J Ma, NATURE COMMUNICATIONS, 15, 2618 (2024). (DOI: 10.1038/s41467-024-46895-4) (abstract)
Thermodynamic driving forces in contact electrification between polymeric materials, H Zhang and S Sundaresan and MA Webb, NATURE COMMUNICATIONS, 15, 2616 (2024). (DOI: 10.1038/s41467-024-46932-2) (abstract)
A general micromechanics-based model for precipitate strengthening and fracture toughness in polycrystal high entropy alloys, YK Wang and FS Tan and Y Chen and H Feng and J Li and PK Liaw and QH Fang, INTERNATIONAL JOURNAL OF PLASTICITY, 175, 103949 (2024). (DOI: 10.1016/j.ijplas.2024.103949) (abstract)
Threshold and structure of HCP/FCC nucleation in BCC iron under arbitrary triaxial compression: Atomistic simulations, XX Guo and DD Jiang and JL Shao, MECHANICS OF MATERIALS, 192, 104977 (2024). (DOI: 10.1016/j.mechmat.2024.104977) (abstract)
ASCOT: A web tool for the digital construction of energy minimized Ag, CuO, TiO 2 spherical nanoparticles and calculation of their atomistic descriptors, PD Kolokathis and E Voyiatzis and NK Sidiropoulos and A Tsoumanis and G Melagraki and K Tämm and I Lynch and A Afantitis, COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 25, 34-46 (2024). (DOI: 10.1016/j.csbj.2024.03.011) (abstract)
Insights into PFAS environmental fate through computational chemistry: A review, BB de Souza and J Meegoda, SCIENCE OF THE TOTAL ENVIRONMENT, 926, 171738 (2024). (DOI: 10.1016/j.scitotenv.2024.171738) (abstract)
Interaction between Xe bubbles and grain boundaries as well as the influences on structural evolution in UO2 : A molecular dynamics simulation, H Ma and DM Peng and HW Bao and ZP Sun and JB Zhang and F Ma, JOURNAL OF NUCLEAR MATERIALS, 594, 155039 (2024). (DOI: 10.1016/j.jnucmat.2024.155039) (abstract)
High-velocity dust impacts in plasma facing materials: Insights from molecular dynamics simulations, P Dwivedi and A Fraile and T Polcar, JOURNAL OF NUCLEAR MATERIALS, 594, 155042 (2024). (DOI: 10.1016/j.jnucmat.2024.155042) (abstract)
Studies of Ni-Cr complexation in FLiBe molten salt using machine learning interatomic potentials, S Attarian and D Morgan and I Szlufarska, JOURNAL OF MOLECULAR LIQUIDS, 400, 124521 (2024). (DOI: 10.1016/j.molliq.2024.124521) (abstract)
Deep Potential fitting and mechanical properties study of MgAlSi alloy, CS Zhu and WJ Dong and ZH Gao and LJ Wang and GZ Li, COMPUTATIONAL MATERIALS SCIENCE, 239, 112966 (2024). (DOI: 10.1016/j.commatsci.2024.112966) (abstract)
Permeation behavior of salt solution through g-C3N5/epoxy coatings: Insights from molecular dynamics simulation, YD Yao and FJ Tang and ST Yang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 690, 133725 (2024). (DOI: 10.1016/j.colsurfa.2024.133725) (abstract)
Combinatorial and high-throughput investigation of growth nanotwin formation, A Alwen and A Liang and PS Branicio and AM Hodge, ACTA MATERIALIA, 270, 119839 (2024). (DOI: 10.1016/j.actamat.2024.119839) (abstract)
Mechanisms of plastic deformation and mechanical strengthening in nano- scale Ti-Ti2 Cu eutectoids: A study combined molecular dynamics simulation and experiment, HD Wang and C Yu and MQ Li and Y Zheng and JM Chen and JS Chen and H Lu and JJ Xu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 193, 146-159 (2024). (DOI: 10.1016/j.jmst.2023.12.044) (abstract)
Molecular Simulations Revealing Effects of Non-concatenated Ring Topology on Phase Behavior of Symmetric Diblock Copolymers, A Wijesekera and DL Vigil and T Ge, MACROMOLECULES, 57, 5092-5104 (2024). (DOI: 10.1021/acs.macromol.3c02473) (abstract)
Microscopic Mechanisms of Self-Healing in Polymers Revealed by Molecular Simulations and Machine Learning, YH Zhou and JL Wen and YJ Nie, MACROMOLECULES, 57, 3258-3270 (2024). (DOI: 10.1021/acs.macromol.4c00338) (abstract)
Valency of Ligand-Receptor Binding from Pair Potentials, W Morton and R Vácha and S Angioletti-Uberti, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 2901-2907 (2024). (DOI: 10.1021/acs.jctc.4c00112) (abstract)
Mathematical Modeling of Micro-/Nanoparticles Transport in Blood Vessels: A Review, SS Ashrafmansouri and MN Esfahany and SS Ashrafmansouri, KOREAN JOURNAL OF CHEMICAL ENGINEERING, 41, 1273-1305 (2024). (DOI: 10.1007/s11814-024-00071-y) (abstract)
Evolution of microstructure and grain boundaries during annealing of high-purity tantalum materials, M Qi and AJ Wang and ZB Li and K Wang and SY Yan and DL Ge and P Zhao and JL Wang and HW Bao, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 121, 106664 (2024). (DOI: 10.1016/j.ijrmhm.2024.106664) (abstract)
Tunable viscoelasticity of bulk fullerene network via high-temperature annealing, KS Shi and YS Zhao and WZ Hao and YN Sang and JJ Li and LL Miao and JX Li and C Sui and XD He and C Wang, DIAMOND AND RELATED MATERIALS, 144, 111030 (2024). (DOI: 10.1016/j.diamond.2024.111030) (abstract)
Robust wear performance of graphene-reinforced high entropy alloy composites, WT Ye and Q Zhou and YR Shi and MD Xie and B Chen and HF Wang and WM Liu, CARBON, 224, 119040 (2024). (DOI: 10.1016/j.carbon.2024.119040) (abstract)
Study of nano-broaching properties on nickel-based high-temperature alloys based on molecular dynamics simulation, WK Chen and L Lin and RC Feng and WY Jin and ZT Guo and H Cao and XQ Shi and MY Lv and JY Zhou, MATERIALS TODAY COMMUNICATIONS, 39, 108657 (2024). (DOI: 10.1016/j.mtcomm.2024.108657) (abstract)
The influence of patterned microporous layer on the proton exchange membrane fuel cell performances, SZ Wang and KD Hu and W Chen and YL Cao and LN Wang and ZC Wang and LR Cui and MZ Zhou and W Zhu and H Li and ZB Zhuang, NANO RESEARCH, 17, 6095-6101 (2024). (DOI: 10.1007/s12274-024-6569-5) (abstract)
Unraveling the Influence of Topology and Spatial Confinement on Equilibrium and Relaxation Properties of Interlocked Ring Polymers, M Caraglio and C Micheletti and E Orlandini, MACROMOLECULES, 57, 3223-3233 (2024). (DOI: 10.1021/acs.macromol.3c02203) (abstract)
On the thermal properties of pure and defective Ψ-graphene nanotubes by molecular dynamics simulations, PF Yuan and ZF Liu and YX Xie and YF Meng and MD Li and KK Chen, JOURNAL OF MATHEMATICAL CHEMISTRY, 62, 1209-1221 (2024). (DOI: 10.1007/s10910-024-01588-7) (abstract)
Thermal transport in a defective pillared graphene network: insights from equilibrium molecular dynamics simulation, V Panneerselvam and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 10650-10659 (2024). (DOI: 10.1039/d4cp00147h) (abstract)
Interfacial properties of the brine plus carbon dioxide plus oil plus silica system, YF Yang and AKN Nair and D Lau and SY Sun, JOURNAL OF CHEMICAL PHYSICS, 160, 114702 (2024). (DOI: 10.1063/5.0197087) (abstract)
Potential energy landscape of a coarse grained model for water: ML- BOP, A Neophytou and F Sciortino, JOURNAL OF CHEMICAL PHYSICS, 160, 114502 (2024). (DOI: 10.1063/5.0197613) (abstract)
Sparse identification-assisted exploration of the atomic-scale deformation mechanism in multiphase CoCrFeNi high-entropy alloys, L Xiao and XX Guo and YT Sun and G Wang and WM Long and PK Liaw and JL Ren, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 67, 1124-1132 (2024). (DOI: 10.1007/s11431-023-2589-3) (abstract)
Properties of Erythritol Tetranitrate from Molecular Dynamics Simulation, MJ Cawkwell and VW Manner, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 5749-5758 (2024). (DOI: 10.1021/acs.jpcc.4c00489) (abstract)
Molecular dynamics simulation-based study to analyse the properties of entrapped water between gold and graphene 2D interfaces, S Mishra and FY Liu and D Shakthivel and B Rai and V Georgiev, NANOSCALE ADVANCES, 6, 2371-2379 (2024). (DOI: 10.1039/d3na00878a) (abstract)
Comparing machine learning potentials for water: Kernel-based regression and Behler-Parrinello neural networks, PM de Hijes and C Dellago and R Jinnouchi and B Schmiedmayer and G Kresse, JOURNAL OF CHEMICAL PHYSICS, 160, 114107 (2024). (DOI: 10.1063/5.0197105) (abstract)
A closer examination of the nature of atomic motion in the interfacial region of crystals upon approaching melting, JR Zhang and H Zhang and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 160, 114506 (2024). (DOI: 10.1063/5.0197386) (abstract)
CREST-A program for the exploration of low-energy molecular chemical space, P Pracht and S Grimme and C Bannwarth and F Bohle and S Ehlert and G Feldmann and J Gorges and M Müller and T Neudecker and C Plett and S Spicher and P Steinbach and PA Wesolowski and F Zeller, JOURNAL OF CHEMICAL PHYSICS, 160, 114110 (2024). (DOI: 10.1063/5.0197592) (abstract)
Effect of penetrant-polymer interactions and shape on the motion of molecular penetrants in dense polymer networks, TW Lin and CE Sing, JOURNAL OF CHEMICAL PHYSICS, 160, 114905 (2024). (DOI: 10.1063/5.0197140) (abstract)
Single-molecule analysis of solvent-responsive mechanically interlocked ring polymers and the effects of nanoconfinement from coarse-grained simulations, D Becerra and AR Klotz and LM Hall, JOURNAL OF CHEMICAL PHYSICS, 160, 114906 (2024). (DOI: 10.1063/5.0191295) (abstract)
Glutathione ligand self-assembly enables luminescence from Au15 nanoclusters for highly sensitive and selective monitoring of blood Pb (II) ions, C Yuan and ZJ Guo and SB Tian and NN Song and MM Liang, TALANTA, 273, 125905 (2024). (DOI: 10.1016/j.talanta.2024.125905) (abstract)
Molecular dynamics simulation of bonding role of cyclic borate ester in improving mechanical properties of the HTPB propellant, WQ Huang and JJ Zhang and L Lu and JH Zhou and PC Luo and LW Shi, MATERIALS TODAY COMMUNICATIONS, 39, 108692 (2024). (DOI: 10.1016/j.mtcomm.2024.108692) (abstract)
Initiation mechanism of micro-defects in polycrystalline iron under high-temperature stress coupling effect, Q Wu and AF Yu and YC Wang and Y Qin and ZT Kang and H Liu, MATERIALS & DESIGN, 240, 112866 (2024). (DOI: 10.1016/j.matdes.2024.112866) (abstract)
Mechanism of enhanced thermal conductivity of hybrid nanofluids by adjusting mixing ratio of nanoparticles, JH Dai and YL Zhai and ZH Li and H Wang, JOURNAL OF MOLECULAR LIQUIDS, 400, 124518 (2024). (DOI: 10.1016/j.molliq.2024.124518) (abstract)
Different interfacial reaction modes between ZrO 2 and active metals: Insights from interfacial reaction experiments and molecular dynamic simulation, FG Qi and ZW Yang and Y Wang and HM Ding and Q Liu, CERAMICS INTERNATIONAL, 50, 14326-14339 (2024). (DOI: 10.1016/j.ceramint.2024.01.344) (abstract)
Molecular dynamics study of water molecules nucleation for fine particle removal: Effects of wettability and aggregation modes and comparison with experiment, JC Xu and ZP Zhang and L Lv and YF Zhang and YM Xie and HQ Chu, PARTICUOLOGY, 91, 106-117 (2024). (DOI: 10.1016/j.partic.2024.02.005) (abstract)
Non-equilibrium nature of fracture determines the crack paths, PJ Shi and SZ Feng and ZP Xu, EXTREME MECHANICS LETTERS, 68, 102151 (2024). (DOI: 10.1016/j.eml.2024.102151) (abstract)
The role of chemical functional groups in dewaterability of hydrochar: A molecular simulation study, D Ha and HD Tong and KQ Tran and TT Trinh, JOURNAL OF MOLECULAR LIQUIDS, 400, 124482 (2024). (DOI: 10.1016/j.molliq.2024.124482) (abstract)
Hydrogen adsorption on α-Fe 2 O 3 nanorods: A molecular dynamics simulation study, YW Yang and ZZ Du and YD Xia and K Ou and YL Tang and HY Wang and YX Ni, COMPUTATIONAL MATERIALS SCIENCE, 239, 112965 (2024). (DOI: 10.1016/j.commatsci.2024.112965) (abstract)
Enhancing the Quality and Reliability of Machine Learning Interatomic Potentials through Better Reporting Practices, T Maxson and A Soyemi and BWJ Chen and T Szilvási, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 6524-6537 (2024). (DOI: 10.1021/acs.jpcc.4c00028) (abstract)
Impact of Atomic Defects on Ceria Surfaces on Chemical Mechanical Polishing of Silica Glass Surfaces, M Di Biase and L Brugnoli and K Miyatani and M Akaji and T Yoshida and S Urata and A Pedone, LANGMUIR, 40, 6773-6785 (2024). (DOI: 10.1021/acs.langmuir.3c03557) (abstract)
Investigation of Tribological Behavior and Lubrication Mechanisms of Zinc Oxide under Poly α-olefin Lubrication Enhanced by the Electric Field, YW Chen and M Ji and FC Zhang and J Li and HJ Pan and YJ Zhao and Z Zhang and L Liu, LANGMUIR, 40, 6741-6749 (2024). (DOI: 10.1021/acs.langmuir.3c03458) (abstract)
Hydrocarbon Species on the Cu(111) Surface Studied with a Neural Network Potential, S Xu and LL Wu and Y Fan and YF Liu and XZ Zeng and ZY Li, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 5697-5707 (2024). (DOI: 10.1021/acs.jpcc.3c08138) (abstract)
Type Label Framework for Bonded Force Fields in LAMMPS, JR Gissinger and I Nikiforov and Y Afshar and B Waters and MK Choi and DS Karls and A Stukowski and W Im and H Heinz and A Kohlmeyer and EB Tadmor, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 3282-3297 (2024). (DOI: 10.1021/acs.jpcb.3c08419) (abstract)
Influence of H2O and O2 on the Homogeneous Conversion of Toluene and the Underlying Reaction Mechanisms, J Cui and HC Liu and B Xu and FC Wang and XL Yin and CZ Wu, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 63, 5678-5688 (2024). (DOI: 10.1021/acs.iecr.4c00113) (abstract)
Diffusivity of CO2 in H2O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement, HM Polat and FM Coelho and TJH Vlugt and LFM Franco and IN Tsimpanogiannis and OA Moultos, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 69, 3296-3329 (2024). (DOI: 10.1021/acs.jced.3c00778) (abstract)
Interfacial Properties of the Nitrogen plus Water System in the Presence of Hydrophilic Silica, XY Yao and AKN Nair and MFAC Ruslan and YF Yang and BC Yan and D Lau and SY Sun, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 63, 5765-5772 (2024). (DOI: 10.1021/acs.iecr.3c04541) (abstract)
Thermal behavior of coal fly ash geopolymers: structural analysis supported by molecular dynamics and machine learning methods, M Krol and P Stoch and P Szymczak and W Mozgawa, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 149, 4397-4409 (2024). (DOI: 10.1007/s10973-024-13004-y) (abstract)
In Situ Graft-on Fibrous Composites and Nanostructure Interlocking Facilitate Highly Stable Wearable Sensors for SIDS Prevention, KF Chen and WT Wang and ZH Ye and YB Dong and LP Wan and ZJ Zhang and C Lin and LW Liu and JS Leng and XY Wang and W Yang and SX Qu and ZR Wang, ADVANCED FIBER MATERIALS, 6, 825-840 (2024). (DOI: 10.1007/s42765-024-00382-z) (abstract)
Synergistic effects of temperature and strain rate on tensile properties of simulated Ni-6Cu alloy with Σ3 non-Arrhenius grain boundary, TL Dora and SK Singh and Kriti and RR Mishra and A Verma, MOLECULAR SIMULATION, 50, 547-559 (2024). (DOI: 10.1080/08927022.2024.2328729) (abstract)
Effect of the point defect of silicon carbide cladding on mechanical properties: a molecular-dynamics study, H Rabiee and A Hassanzadeh and H Sakhaeinia and G Alahyarizadeh, CHEMICAL PAPERS, 78, 3815-3830 (2024). (DOI: 10.1007/s11696-024-03353-1) (abstract)
First principles and molecular dynamics simulations of effect of dopants on properties of high strength steel for hydrogen storage vessels, TH Hu and ZH Li and QF Zhang, ACTA PHYSICA SINICA, 73, 067101 (2024). (DOI: 10.7498/aps.73.20231735) (abstract)
Effect of grain boundaries and rigid inclusions on plasticity in nickel bicrystals containing helium bubbles and radiation-induced self- interstitial atom clusters, TY Liu and MJ Demkowicz, JOURNAL OF NUCLEAR MATERIALS, 594, 155030 (2024). (DOI: 10.1016/j.jnucmat.2024.155030) (abstract)
Size effects on the fracture behavior of amorphous silica from molecular dynamics simulations, R Barciela and TS Mahadevan and F Quintero and J Pou and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 631, 122935 (2024). (DOI: 10.1016/j.jnoncrysol.2024.122935) (abstract)
A multiscale study on the microstructure and hardening models of the irradiation defects on reactor pressure vessel steels: Modelling and experiment, PD Lin and JF Nie and WD Cui and L He and YP Lu and SG Cui, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 30, 520-531 (2024). (DOI: 10.1016/j.jmrt.2024.03.028) (abstract)
A molecular dynamics study on the size effects of Fe3O4 nanoparticles on the mechanical characteristics of polypyrrole/Fe3O4 nanocomposite, H Kabir and MM Aghdam and SS Samandari and M Moeini, MOLECULAR SIMULATION, 50, 493-505 (2024). (DOI: 10.1080/08927022.2024.2323200) (abstract)
Atomistic Mechanisms of Ring Formation during Catalyzed Carbon Nanotube Growth, R Wang and JJ Li and YM Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 5112-5119 (2024). (DOI: 10.1021/acs.jpcc.3c05694) (abstract)
Effects of Nanoparticle Wettability on the Meniscus Stability of Oil- Water Systems: A Coarse-Grained Modeling Approach, TXD Nguyen and S Razavi and DV Papavassiliou, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 3016-3026 (2024). (DOI: 10.1021/acs.jpcb.3c08092) (abstract)
Adapted generative latent diffusion models for accurate pathological analysis in chest X-ray images, DI Moris and J de Moura and J Novo and M Ortega, MEDICAL & BIOLOGICAL ENGINEERING & COMPUTING, 62, 2189-2212 (2024). (DOI: 10.1007/s11517-024-03056-5) (abstract)
Enhanced Sampling of Crystal Nucleation with Graph Representation Learnt Variables, ZY Zou and P Tiwary, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 3037-3045 (2024). (DOI: 10.1021/acs.jpcb.4c00080) (abstract)
Micromechanical Dilution of PLA/PETG-Glass/Iron Nanocomposites: A More Efficient Molecular Dynamics Approach, WA Pisani and DN Wedgeworth and JF Burroughs and TL Thornell and JK Newman and MK Shukla, ACS OMEGA, 9, 14887-14898 (2024). (DOI: 10.1021/acsomega.3c08264) (abstract)
Structural basis for the preservation of a subset of topologically associating domains in interphase chromosomes upon cohesin depletion, D Jeong and G Shi and X Li and D Thirumalai, ELIFE, 12, RP88564 (2024). (DOI: 10.7554/eLife.88564) (abstract)
Grain boundary plasticity initiated by excess volume, Q Zhu and QK Zhao and QS Huang and YB Chen and S Suresh and W Yang and Z Zhang and HF Zhou and HJ Gao and JW Wang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2400161121 (2024). (DOI: 10.1073/pnas.2400161121) (abstract)
Effect of bundling on phonon transport in single-walled carbon nanotubes, T Shiga and Y Terada and S Chiashi and T Kodama, CARBON, 223, 119048 (2024). (DOI: 10.1016/j.carbon.2024.119048) (abstract)
Transcription-induced active forces suppress chromatin motion, S Shin and G Shi and HW Cho and D Thirumalai, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2307309121 (2024). (DOI: 10.1073/pnas.2307309121) (abstract)
Graphene nanoribbon woven fabric against the impact of a cylindrical projectile, YM Li and H Tian and X Yang and B Zhang, NANOTECHNOLOGY, 35, 125701 (2024). (DOI: 10.1088/1361-6528/ad1643) (abstract)
Enhancing the Output Performance of Triboelectric Nanogenerator Through Regulation of its Internal Nano-Architecture, JW Li and YT Peng and P Wang and CY Wang and J Zhang and TF Xiang and SX Yao and D Zhang, SMALL, 20 (2024). (DOI: 10.1002/smll.202400041) (abstract)
Ab Initio Driven Exploration on the Thermal Properties of Al-Li Alloy, XY Chang and YC Wu and QZ Chu and G Zhang and DP Chen, ACS APPLIED MATERIALS & INTERFACES, 16, 14954-14964 (2024). (DOI: 10.1021/acsami.4c01480) (abstract)
How Concerted Are Ionic Hops in Inorganic Solid-State Electrolytes?, C López and R Rurali and C Cazorla, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 8269-8279 (2024). (DOI: 10.1021/jacs.3c13279) (abstract)
Machine learning-based prediction of mechanical properties of N-doped γ-graphdiyne, C Zhang and BL Yang and ZL Peng and SH Chen, SCIENCE CHINA-MATERIALS, 67, 1129-1139 (2024). (DOI: 10.1007/s40843-023-2733-7) (abstract)
Machine intelligence-accelerated discovery of all-natural plastic substitutes, TL Chen and ZQ Pang and SM He and Y Li and S Shrestha and JM Little and HC Yang and TC Chung and JY Sun and HC Whitley and IC Lee and TJ Woehl and T Li and LB Hu and PY Chen, NATURE NANOTECHNOLOGY, 19 (2024). (DOI: 10.1038/s41565-024-01635-z) (abstract)
Insights on adsorption of pyocyanin in montmorillonite using molecular dynamics simulation, B Fashina and YJ Deng and T Cagin and R Cygan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 10310-10322 (2024). (DOI: 10.1039/d3cp05762c) (abstract)
Size and temperature dependent shapes of copper nanocrystals using parallel tempering molecular dynamics, HZ Zhang and MA Khan and TY Yan and KA Fichthorn, NANOSCALE, 16, 11146-11155 (2024). (DOI: 10.1039/d4nr00317a) (abstract)
Natural language instructions induce compositional generalization in networks of neurons, R Riveland and A Pouget, NATURE NEUROSCIENCE, 27, 988-999 (2024). (DOI: 10.1038/s41593-024-01607-5) (abstract)
Adsorption and Diffusion Properties of Functionalized MOFs for CO2 Capture: A Combination of Molecular Dynamics Simulation and Density Functional Theory Calculation, SY Cai and L Yu and EG Huo and YX Ren and XD Liu and YP Chen, LANGMUIR, 40, 6869-6877 (2024). (DOI: 10.1021/acs.langmuir.3c03782) (abstract)
Ab initio potential energy surfaces calculation via restricted Hartree- Fock for molecular dynamics simulation: a comprehensive review, J Park and JH Jung and KW Jung and HJ Gwon, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 84, 550-565 (2024). (DOI: 10.1007/s40042-024-01012-y) (abstract)
Thermomechanical properties of metal-organic framework HKUST-1 crystals, B Wang and J Ke and J Zhang, JOURNAL OF MATERIALS CHEMISTRY A, 12, 15071-15081 (2024). (DOI: 10.1039/d3ta08059e) (abstract)
Introducing the concept of generalized thermal diffusivity to understand coupled heat-charge transport in ionic solutions, A Cappai and R Dettori and F Marini and C Melis and L Colombo, APPLIED PHYSICS LETTERS, 124, 122203 (2024). (DOI: 10.1063/5.0201444) (abstract)
Equivariant graph neural network interatomic potential for Green-Kubo thermal conductivity in phase change materials, SH Lee and J Li and V Olevano and B Sklenard, PHYSICAL REVIEW MATERIALS, 8, 033802 (2024). (DOI: 10.1103/PhysRevMaterials.8.033802) (abstract)
A neural network potential energy surface assisted molecular dynamics study on the pyrolysis behavior of two spiro-hydrocarbons, H Xiao and B Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 11867-11879 (2024). (DOI: 10.1039/d3cp05425j) (abstract)
Probing laser-induced structural transformation of lignin into few- layer graphene, HW Zhang and QW Li and KD Hammond and XQ He and J Lin and CX Wan, GREEN CHEMISTRY, 26, 5921-5932 (2024). (DOI: 10.1039/d3gc03603k) (abstract)
How Poisoning Is Avoided in a Step of Relevance to the Haber-Bosch Catalysis, S Tripathi and L Bonati and S Perego and M Parrinello, ACS CATALYSIS, 14, 4944-4950 (2024). (DOI: 10.1021/acscatal.3c06201) (abstract)
Effect of temperature on interface debonding behavior of graphene/ graphene-oxide on cement-based composites, Y Yang and J Cao and PW Wu and T Luo and T Liang and H Yin and KK Yuan, SURFACES AND INTERFACES, 47, 104198 (2024). (DOI: 10.1016/j.surfin.2024.104198) (abstract)
Tailoring short-range order and dislocation evolution in Cr-Co-Ni medium-entropy alloys: A molecular dynamics study, A Jarlöv and WM Ji and R Babicheva and YJ Tian and ZH Hu and HL Seet and LM Tan and F Liu and Y Liu and MLS Nai and U Ramamurty and K Zhou, MATERIALS & DESIGN, 240, 112840 (2024). (DOI: 10.1016/j.matdes.2024.112840) (abstract)
A hybrid smoothed-particle hydrodynamics model of oxide skins on molten aluminum, JT Clemmer and F Pierce and TC O'Connor and TD Nevins and EMC Jones and JB Lechman and J Tencer, APPLIED MATHEMATICAL MODELLING, 130, 310-326 (2024). (DOI: 10.1016/j.apm.2024.02.027) (abstract)
Study on the ablative characteristics of steel target irradiated by nanosecond pulsed pseudo spark electron beams: Experiment and molecular dynamics simulation, XY Lu and Q Chen and YL Fu and XZ Wang and SZ Zhang and JJ Ji and FW Lv and CC Wu, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 550, 165314 (2024). (DOI: 10.1016/j.nimb.2024.165314) (abstract)
Exploring NH3 combustion in environments with CO2 and H2O via reactive molecular dynamics, KQ Zhang and X Ma and YF Li and SJ Shuai, JOURNAL OF THE ENERGY INSTITUTE, 114, 101606 (2024). (DOI: 10.1016/j.joei.2024.101606) (abstract)
Silicon nanoparticles stuck graphene from graphite: Simulations of formation, deformation and lubrication, LV Sang, CERAMICS INTERNATIONAL, 50, 16038-16045 (2024). (DOI: 10.1016/j.ceramint.2024.02.082) (abstract)
Atomic-scale simulation of ultrasonic vibration-assisted polishing process for graphene/GaN-layered composites, H He and TH Gao and YT Liu and Q Chen and Q Xie and YC Liang and QQ Xiao, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 176, 108323 (2024). (DOI: 10.1016/j.mssp.2024.108323) (abstract)
Rejuvenation of a deformed metallic glass dominated by immature shear band zones during cryogenic thermal cycling, SL Zhang and JY Zhou and J Geng and YF Yang and PP Jin and B Shi, PHYSICAL REVIEW B, 109, 104205 (2024). (DOI: 10.1103/PhysRevB.109.104205) (abstract)
Effect of Fe and its oxides on steam gasification mechanism of lignin using ReaxFF molecular dynamics simulations, WM Zhan and DS Peng and KJ Li and Z Liang and YS Bu and Z Sun and CH Jiang and JL Zhang, JOURNAL OF THE ENERGY INSTITUTE, 114, 101601 (2024). (DOI: 10.1016/j.joei.2024.101601) (abstract)
Insights into Molecular Diversity within the FUS/EWS/TAF15 Protein Family: Unraveling Phase Separation of the N-Terminal Low-Complexity Domain from RNA-Binding Protein EWS, CN Johnson and KA Sojitra and EJ Sohn and AK Moreno-Romero and A Baudin and XP Xu and J Mittal and DS Libich, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 8071-8085 (2024). (DOI: 10.1021/jacs.3c12034) (abstract)
Predicting hydrogen segregation energy distributions in strained regions of tungsten using artificial neural network, K Xu and S Jin and GH Lu, NUCLEAR MATERIALS AND ENERGY, 39, 101637 (2024). (DOI: 10.1016/j.nme.2024.101637) (abstract)
Effects of confinement geometry on shape transition and interfacial behavior of nanodroplets in externally applied electric field, LJ Li and QQ Cao and KJ Yang and Y Lyu and HL Chen and H You and Y Lyu, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 689, 133702 (2024). (DOI: 10.1016/j.colsurfa.2024.133702) (abstract)
Architectural and component design of CNTs/Al hierarchical composite for enhanced mechanical/thermal properties, MJ Shen and Z Hao and JN Song and M An and T Ying and XZ Xue and Y Gao and ZY Yang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 30, 120-133 (2024). (DOI: 10.1016/j.jmrt.2024.03.062) (abstract)
Facet-governed frictional behavior in graphene/h-BN heteronanotubes, BZ Wu and YY Pan and YP Yao and WE Ouyang and Z Liu, EXTREME MECHANICS LETTERS, 68, 102144 (2024). (DOI: 10.1016/j.eml.2024.102144) (abstract)
Mechanisms and energetics of calcium aluminosilicate glass dissolution through ab initio molecular dynamics-metadynamics simulations, ML Liu and LR Pestana, NPJ MATERIALS DEGRADATION, 8, 27 (2024). (DOI: 10.1038/s41529-024-00445-x) (abstract)
Near-room-temperature water-mediated densification of bulk van der Waals materials from their nanosheets, JY Zhu and F Li and YZ Hou and H Li and DX Xu and JY Tan and JH Du and SG Wang and ZB Liu and HA Wu and FC Wang and Y Su and HM Cheng, NATURE MATERIALS, 23 (2024). (DOI: 10.1038/s41563-024-01840-0) (abstract)
Maximum Entropy Theory of Multiscale Coarse-Graining via Matching Thermodynamic Forces: Application to a Molecular Crystal (TATB), S Izvekov and MP Kroonblawd and JP Larentzos and JK Brennan and BM Rice, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 2955-2971 (2024). (DOI: 10.1021/acs.jpcb.3c07078) (abstract)
Formation of Polymer-like Nanochains with Short Lithium-Lithium Distances in a Water-in-Salt Electrolyte, K Goloviznina and A Serva and M Salanne, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 8142-8148 (2024). (DOI: 10.1021/jacs.3c12488) (abstract)
Molecular Dynamics Simulations of Interfacial Lithium-Silicon Interdiffusion in Lithium-Ion-Battery Anodes, SBO Guifo and JE Mueller and T Markus, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 4891-4904 (2024). (DOI: 10.1021/acs.jpcc.3c08196) (abstract)
EFFECT OF RADIATION DOSE ON THE DEFORMATION BEHAVIOR OF THE SINGLE- CRYSTAL Fe-10Ni-20Cr ALLOY, KP Zolnikov and DS Kryzhevich and AV Korchuganov, RUSSIAN PHYSICS JOURNAL, 67, 251-258 (2024). (DOI: 10.1007/s11182-024-03116-1) (abstract)
Adsorption of CO2 by Amine-Functionalized Metal-Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations, YJ Yang and YK Shin and H Ooe and U Hasegawa and S Yamane and H Yamada and ACT van Duin and Y Murase and JC Mauro, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 5257-5270 (2024). (DOI: 10.1021/acs.jpcc.3c07183) (abstract)
The thermal decomposition mechanism of RDX/AP composites: ab initio neural network MD simulations, KH Pang and MJ Wen and XY Chang and YB Xu and QZ Chu and DP Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 11545-11557 (2024). (DOI: 10.1039/d3cp05709g) (abstract)
Highly stretchable graphene kirigami with tunable mechanical properties, P Shi and Y Chen and J Feng and P Sareh, PHYSICAL REVIEW E, 109, 035002 (2024). (DOI: 10.1103/PhysRevE.109.035002) (abstract)
The feasibility of hydrogen storage in aquifers: A molecular dynamics simulation, XF Li and TC Huo and KX Wei and ZC Yan and L Zhu and QZ Xue, FUEL, 367, 131469 (2024). (DOI: 10.1016/j.fuel.2024.131469) (abstract)
Scaling Description of Frictionless Dense Suspensions under Inhomogeneous Flow, BP Bhowmik and C Ness, PHYSICAL REVIEW LETTERS, 132, 118203 (2024). (DOI: 10.1103/PhysRevLett.132.118203) (abstract)
Melting properties of the refractory metals V and W and the binary VW alloy fully from first principles, LF Zhu and P Srinivasan and YL Gong and T Hickel and B Grabowski and F Koermann and J Neugebauer, PHYSICAL REVIEW B, 109, 094110 (2024). (DOI: 10.1103/PhysRevB.109.094110) (abstract)
Molecular dynamics to model carbon infiltration into a porous silicon matrix: An experimental and computational approach, AL Melchor and C Camas and FR González and H Vilchis, COMPUTATIONAL MATERIALS SCIENCE, 238, 112949 (2024). (DOI: 10.1016/j.commatsci.2024.112949) (abstract)
Impact of temperature on residual stress and bonding in diamond-like carbon film: A molecular dynamics study under various deposition conditions, N Kametani and M Nakamura and K Yashiro and T Takaki, COMPUTATIONAL MATERIALS SCIENCE, 238, 112950 (2024). (DOI: 10.1016/j.commatsci.2024.112950) (abstract)
The Effect of Grain Boundary Facet Junctions on Segregation and Embrittlement, ME Fernandez and R Dingreville and DL Medlin and DE Spearot, ACTA MATERIALIA, 269, 119805 (2024). (DOI: 10.1016/j.actamat.2024.119805) (abstract)
Electrical conductivity of copper under ultrahigh pressure and temperature conditions by both experiments and first-principles simulations, B Gan and J Li and JJ Gao and QR Zeng and WH Song and YK Zhuang and YX Hua and Q Wu and G Jiang and Y Yin and YJ Zhang, PHYSICAL REVIEW B, 109, 115129 (2024). (DOI: 10.1103/PhysRevB.109.115129) (abstract)
Impact of swift heavy ion-induced point defects on nanoscale thermal transport in ZnO, A Abdullaev and K Sekerbayev and R Rymzhanov and V Skuratov and JO Connell and B Shukirgaliyev and A Kozlovskiy and YW Wang and Z Utegulov, MATERIALS RESEARCH BULLETIN, 175, 112786 (2024). (DOI: 10.1016/j.materresbull.2024.112786) (abstract)
Unphysical grain size dependence of lattice thermal conductivity in Mg3(Sb, 3 (Sb, Bi)2: 2 : An atomistic view of concentration dependent segregation effects, XF Huang and CZ Li and MH Yuan and J Shuai and XG Li and YL Hou, MATERIALS TODAY PHYSICS, 43, 101386 (2024). (DOI: 10.1016/j.mtphys.2024.101386) (abstract)
Mechanical Control of Polar Patterns in Wrinkled Thin Films via Flexoelectricity, HX Shang and HT Dong and YH Wu and F Deng and X Liang and SL Hu and SP Shen, PHYSICAL REVIEW LETTERS, 132, 116201 (2024). (DOI: 10.1103/PhysRevLett.132.116201) (abstract)
A multiscale modeling framework for predicting strain-dependent electrical conductivity of carbon nanotube-incorporated nanocomposites considering the electron tunneling effect, T Kil and JH Bae and J Park and D Jang and B Yang and HK Lee, POLYMER COMPOSITES, 45, 7551-7563 (2024). (DOI: 10.1002/pc.28286) (abstract)
Theoretical study of the interfacial force-field and thermodynamic properties for HMX-Estane mixture explosives, Y Long and J Chen, PROPELLANTS EXPLOSIVES PYROTECHNICS, 49 (2024). (DOI: 10.1002/prep.202300265) (abstract)
Interfacial Behaviors and Oil Detachment Mechanisms by Modified Silica Nanoparticles: Insights from Molecular Simulations, WN Zhou and XB Tang and XL Liu and YY Yan and C Chen, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 2985-2994 (2024). (DOI: 10.1021/acs.jpcb.3c07697) (abstract)
Structural Coarse-Graining via Multiobjective Optimization with Differentiable Simulation, ZH Wu and TH Zhou, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 2605-2617 (2024). (DOI: 10.1021/acs.jctc.3c01348) (abstract)
HBCalculator: A Tool for Hydrogen Bond Distribution Calculations in Molecular Dynamics Simulations, YL Wang and YX Wang, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64, 1772-1777 (2024). (DOI: 10.1021/acs.jcim.4c00054) (abstract)
Modelling infrared spectra of the O-H stretches in liquid H2O based on a deep learning potential, the importance of nuclear quantum effects, DY Li and D Zhao and Y Huang and HJ Shen and MS Deng, MOLECULAR SIMULATION, 50, 539-546 (2024). (DOI: 10.1080/08927022.2024.2328724) (abstract)
A Molecular Rheology Dynamics Study on 3D Printing of Liquid Crystal Elastomers, S Ustunel and H Pandya and ME Prevot and G Pegorin and F Shiralipour and R Paul and RJ Clements and F Khabaz and E Hegmann, MACROMOLECULAR RAPID COMMUNICATIONS, 45 (2024). (DOI: 10.1002/marc.202300717) (abstract)
Structural transformations driven by local disorder at interfaces, YY Liang and GD Leines and R Drautz and J Rogal, PHYSICAL REVIEW MATERIALS, 8, 033402 (2024). (DOI: 10.1103/PhysRevMaterials.8.033402) (abstract)
Structural effects of water clusters on viscosity at high shear rates, YT Gao and J Wu and YX Feng and JL Han and HW Fang, JOURNAL OF CHEMICAL PHYSICS, 160, 104502 (2024). (DOI: 10.1063/5.0187906) (abstract)
Fast access of the lattice thermal conductivity and phonon quasiparticle spectra of Mo2TiC2T2 (T = -O and -F) and Janus Mo2TiC2OF MXenes from machine learning potentials, YD Qiu and Z Jing and HL Liu and HX He and K Wu and YH Cheng and B Xiao, NANOSCALE, 16, 7645-7659 (2024). (DOI: 10.1039/d4nr00015c) (abstract)
Photo-activated dynamic isomerization induced large density changes in liquid crystal polymers: A molecular dynamics study, AR Peeketi and E Joseph and N Swaminathan and RK Annabattula, JOURNAL OF CHEMICAL PHYSICS, 160, 104902 (2024). (DOI: 10.1063/5.0187320) (abstract)
Proposing TODD-graphene as a novel porous 2D carbon allotrope designed for superior lithium-ion battery efficiency, EAJ Santos and KAL Lima and LA Jr Ribeiro, SCIENTIFIC REPORTS, 14, 6202 (2024). (DOI: 10.1038/s41598-024-56312-x) (abstract)
Direct observation of tunable thermal conductance at solid/porous crystalline solid interfaces induced by water adsorbates, G Wang and HZ Fan and JW Li and ZG Li and YG Zhou, NATURE COMMUNICATIONS, 15, 2304 (2024). (DOI: 10.1038/s41467-024-46473-8) (abstract)
Triggered contraction of self-assembled micron-scale DNA nanotube rings, M Illig and K Jahnke and LP Weise and M Scheffold and U Mersdorf and H Drechsler and YX Zhang and S Diez and J Kierfeld and K Göpfrich, NATURE COMMUNICATIONS, 15, 2307 (2024). (DOI: 10.1038/s41467-024-46339-z) (abstract)
Deformation and rupture of Janus nanoparticle-stabilized Pickering emulsion in confined channel, YH Chang and SB Xiao and R Ma and ZL Zhang and FH Zeng and JY He, CHEMICAL ENGINEERING JOURNAL, 486, 150355 (2024). (DOI: 10.1016/j.cej.2024.150355) (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, 246, 116083 (2024). (DOI: 10.1016/j.scriptamat.2024.116083) (abstract)
Affinity-based engineering of carbon nanotube embedded polyamide membranes for simultaneous desalination and boron removal, S Kürklü- Kocaoglu and A Güuvensoy-Morkoyun and C Yildirim and S Velioglu and MG Ahunbay and SB Tantekin-Ersolmaz, JOURNAL OF MEMBRANE SCIENCE, 699, 122636 (2024). (DOI: 10.1016/j.memsci.2024.122636) (abstract)
Multi-scale modeling of decohesion characteristics of second phase particles from the matrix in uniaxial tension in a high strength aluminum alloy, A Sarmah and MK Jain, ENGINEERING FRACTURE MECHANICS, 301, 110013 (2024). (DOI: 10.1016/j.engfracmech.2024.110013) (abstract)
Molecular dynamics simulations of the effect of porosity on heat transfer in Li 2 TiO 3, M Sanjeev and MR Gilbert and ST Murphy, FUSION ENGINEERING AND DESIGN, 202, 114344 (2024). (DOI: 10.1016/j.fusengdes.2024.114344) (abstract)
Role of methane in ammonia combustion in air: From microscale to macroscale, J Wang and FQ Huang and XY Wang and XZ Jiang and KH Luo, FUEL PROCESSING TECHNOLOGY, 256, 108075 (2024). (DOI: 10.1016/j.fuproc.2024.108075) (abstract)
Development of multi-scale computational frameworks to solve fusion materials science challenges, A Lasa and S Blondel and MA Cusentino and D Dasgupta and P Hatton and J Marian and D Perez and W Setyawan and BP Uberuaga and Q Yu and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 594, 155011 (2024). (DOI: 10.1016/j.jnucmat.2024.155011) (abstract)
A unified strength criterion of diamane grain boundaries, GQ Zhang and SW Zhao and HS Qin and YL Liu, EXTREME MECHANICS LETTERS, 68, 102146 (2024). (DOI: 10.1016/j.eml.2024.102146) (abstract)
Janus Silica Nanoparticles at Three-Phase Interface of Oil-Calcite- Electrolyte Water: Molecular Dynamics Simulation, Z Tohidi and A Jafari and M Omidkhah, KOREAN JOURNAL OF CHEMICAL ENGINEERING, 41, 1077-1092 (2024). (DOI: 10.1007/s11814-024-00055-y) (abstract)
Molecular Insights into Multiphase Transport through Realistic Kerogen- Based Nanopores, YL Zhao and BW Guan and T Zhang and HR Hu and J Zheng and Y Yin and HV Thanh, ENERGY & FUELS, 38, 5847-5861 (2024). (DOI: 10.1021/acs.energyfuels.3c04917) (abstract)
The relationship between deformation mechanisms and mechanical properties in nanocrystalline Cu/Ag-bilayer alloy, PT Li and CX Zhao and YH Jiang and F Cao and P Xiao and YT Song and ZY Hong and SW Gou and SH Liang, JOURNAL OF ALLOYS AND COMPOUNDS, 986, 174091 (2024). (DOI: 10.1016/j.jallcom.2024.174091) (abstract)
On atomic segregation in metallic glasses induced by shear deformation: A computer simulation study, EN Zanaeva and AKA Lu and DV Louzguine- Luzgin, COMPUTATIONAL MATERIALS SCIENCE, 238, 112923 (2024). (DOI: 10.1016/j.commatsci.2024.112923) (abstract)
Direct observation of strong momentum-dependent electron-phonon coupling in a metal, MZ Mo and A Tamm and E Metsanurk and ZJ Chen and L Wang and M Frost and NJ Hartley and FH Ji and S Pandolfi and AH Reid and PH Sun and XZ Shen and YQ Wang and XJ Wang and S Glenzer and AA Correa, SCIENCE ADVANCES, 10, eadk9051 (2024). (DOI: 10.1126/sciadv.adk9051) (abstract)
Temperature dependence of atomic-oxygen irradiation mechanism of hydrogenated diamond-like carbon film, PF Shi and DK Zhang and ZH He and L Chen and JX Xu and LM Qian and Y Wang, DIAMOND AND RELATED MATERIALS, 144, 110997 (2024). (DOI: 10.1016/j.diamond.2024.110997) (abstract)
Diffusion-Limited Crystal Growth of Gallium Nitride Using Active Machine Learning, XY Chen and NQ Le and P Clancy, CRYSTAL GROWTH & DESIGN, 24, 2855-2863 (2024). (DOI: 10.1021/acs.cgd.3c01504) (abstract)
Compression Eliminates Charge Traps by Stabilizing Perovskite Grain Boundary Structures: An Ab Initio Analysis with Machine Learning Force Field, DY Liu and YF Wu and MR Samatov and AS Vasenko and EV Chulkov and OV Prezhdo, CHEMISTRY OF MATERIALS, 36, 2898-2906 (2024). (DOI: 10.1021/acs.chemmater.3c03261) (abstract)
Impact of crystalline domains on long-term stability and mechanical performance of anisotropic silk fibroin sponges, EL Aikman and AP Rao and YH Jia and EE Fussell and KE Trumbull and J Sampath and WL Stoppel, JOURNAL OF BIOMEDICAL MATERIALS RESEARCH PART A, 112, 1451-1471 (2024). (DOI: 10.1002/jbm.a.37703) (abstract)
Three-body interaction of gold nanoparticles: the role of solvent density and ligand shell orientation, HOS Yadav, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 11558-11569 (2024). (DOI: 10.1039/d3cp06334h) (abstract)
Impact of lithium nitrate additives on the solid electrolyte interphase in lithium metal batteries, MW Wang and QT Sun and Y Liu and ZA Yan and QY Xu and YC Wu and T Cheng, CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 43, 100203 (2024). (DOI: 10.1016/j.cjsc.2023.100203) (abstract)
Adaptive patch grid strategy for parallel protein folding using atomic burials with NAMD, EA Macedo and ACMA Melo, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 189, 104868 (2024). (DOI: 10.1016/j.jpdc.2024.104868) (abstract)
Insights into the atomic-scale removal mechanism of single crystal diamond in plasma-assisted polishing with quartz glass, N Liu and HL Jiang and JF Xiao and JG Zhang and X Chen and JM Zhu and JF Xu and K Yamamura, TRIBOLOGY INTERNATIONAL, 194, 109507 (2024). (DOI: 10.1016/j.triboint.2024.109507) (abstract)
Dynamic Nanoindentation and Short-Range Order in Equiatomic NiCoCr Medium-Entropy Alloy Lead to Novel Density Wave Ordering, A Naghdi and FJ Domínguez-Gutiérrez and WY Huo and K Karimi and S Papanikolaou, PHYSICAL REVIEW LETTERS, 132, 116101 (2024). (DOI: 10.1103/PhysRevLett.132.116101) (abstract)
Theory-based design principles for unprecedentedly high two-level CO2 utilization of CO2-derived metal-organic frameworks, P Mano and S Namuangruk, CHEMICAL ENGINEERING JOURNAL, 486, 150248 (2024). (DOI: 10.1016/j.cej.2024.150248) (abstract)
Highly reliable and large-scale simulations of promising argyrodite solid-state electrolytes using a machine-learned moment tensor potential, JH Kim and B Jun and YJ Jang and SH Choi and SH Choi and SM Cho and YG Kim and BH Kim and SU Lee, NANO ENERGY, 124, 109436 (2024). (DOI: 10.1016/j.nanoen.2024.109436) (abstract)
Microstructure evolution during fracture process of gradient twinned ag using molecular dynamics, HY Ding and YS Ni, MATERIALS TODAY COMMUNICATIONS, 39, 108515 (2024). (DOI: 10.1016/j.mtcomm.2024.108515) (abstract)
He bubble-induced phase transformation of W grain boundaries revealed by accelerated molecular dynamics, P Hatton and D Perez and T Frolov and BP Uberuaga, ACTA MATERIALIA, 269, 119821 (2024). (DOI: 10.1016/j.actamat.2024.119821) (abstract)
Elucidating the role of water in collagen self-assembly by isotopically modulating collagen hydration, G Giubertoni and LR Feng and K Klein and G Giannetti and L Rutten and Y Choi and A van der Net and G Castro- Linares and F Caporaletti and D Micha and J Hunger and A Deblais and D Bonn and N Sommerdijk and A Saric and IM Ilie and GH Koenderink and S Woutersen, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2313162121 (2024). (DOI: 10.1073/pnas.2313162121) (abstract)
Mechanistic Insights into Surfactant-Modulated Electrode-Electrolyte Interface for Steering H2O2 Electrosynthesis, Y Fan and YX Chen and WX Ge and L Dong and YB Qi and C Lian and XD Zhou and HL Liu and Z Liu and HL Jiang and CZ Li, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 7575-7583 (2024). (DOI: 10.1021/jacs.3c13660) (abstract)
Contact Angles of Water on Different Metals, MM Aksoy and Y Bayazitoglu, JOURNAL OF THERMOPHYSICS AND HEAT TRANSFER, 38, 305-309 (2024). (DOI: 10.2514/1.T6935) (abstract)
Efficacy and Safety of Pembrolizumab Monotherapy or Combined Therapy in Patients with Metastatic Triple-negative Breast Cancer: A Systematic Review and Meta-Analysis of Randomised Controlled Trials, M Araghi and F Gharebakhshi and F Faramarzi and A Mafi and T Mousavi and M Alimohammadi and H Soleimantabar, CURRENT GENE THERAPY, 25, 72-88 (2024). (DOI: 10.2174/0115665232283880240301035621) (abstract)
Dynamic Copper Site Redispersion through Atom Trapping in Zeolite Defects, SC Purdy and G Collinge and JY Zhang and SN Borate and KA Unocic and QY Wu and EC Wegener and AJ Kropf and NR Samad and SF Yuk and DF Zhang and S Habas and TR Krause and JW Harris and MS Lee and VA Glezakou and R Rousseau and AD Sutton and ZL Li, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 8280-8297 (2024). (DOI: 10.1021/jacs.3c13302) (abstract)
Shock Hugoniot Calculations of Newly Designed Thermoplastic Elastomers and Comparison with Classical Binder Estane, WY Zhou and HR Li and LX Cao and L Liu and H Yang and Y Zhou, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 2831-2840 (2024). (DOI: 10.1021/acs.jpcb.4c00062) (abstract)
Density and confinement effects on fluid velocity slip, C Corral-Casas and YC Chen and MK Borg and L Gibelli, PHYSICAL REVIEW FLUIDS, 9, 034201 (2024). (DOI: 10.1103/PhysRevFluids.9.034201) (abstract)
Variation of first pop-in loads in nanoindentation to detect chemical short-range ordering in the equiatomic Cr-Co-Ni medium-entropy alloy, L Li and JP Du and S Ogata and H Inui, ACTA MATERIALIA, 269, 119775 (2024). (DOI: 10.1016/j.actamat.2024.119775) (abstract)
Plastic deformations and strain hardening in fully dense granular crystals, AN Karuriya and F Barthelat, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 186, 105597 (2024). (DOI: 10.1016/j.jmps.2024.105597) (abstract)
Enhanced phonon transport in sI-type methane hydrate under uniaxial compression strain: Unveiling the opening of an advantageous channel, DS Chen and TT Miao and C Chang and XY Guo and ZL Ji, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 225, 125399 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125399) (abstract)
Investigating the stability mechanisms of single bulk Nanobubbles: A molecular dynamics perspective, JJ Lei and DZ Huang and WS Zhao and S Liu and YN Yue, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 225, 125407 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125407) (abstract)
Effect of sand particle shape on micromechanical modeling in direct shear testing, JE Necochea and E Sáez and KJ Hanley, COMPUTERS AND GEOTECHNICS, 169, 106222 (2024). (DOI: 10.1016/j.compgeo.2024.106222) (abstract)
Micromechanical study of nano-cutting metal-ceramic WC/Cu by diamond tools, J Chen and ZX Zhu and BQ Yi and DF Qu and DL Luo and LZ Wei and WW Li and SY Zhu and M Zheng, MODERN PHYSICS LETTERS B, 38 (2024). (DOI: 10.1142/S021798492450249X) (abstract)
Quantitative analysis of multiple deformation mechanisms in NiCrCoFe high-entropy alloy, J Chen and ZY Hou and Z Wang and KF Li and PF Zou and KJ Dong and G Shi, COMPUTATIONAL MATERIALS SCIENCE, 238, 112926 (2024). (DOI: 10.1016/j.commatsci.2024.112926) (abstract)
Manipulating the interlayer thermal conductivity in circular/collapsed carbon nanotube clusters, HS Qin and WW Jiang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 57, 105303 (2024). (DOI: 10.1088/1361-6463/ad11ba) (abstract)
An All-Atom Force Field for Dry and Water-Lubricated Carbon Tribological Interfaces, T Reichenbach and S Sylla and L Mayrhofer and PA Romero and P Schwarz and M Moseler and G Moras, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 4699-4721 (2024). (DOI: 10.1021/acs.jpcc.3c07471) (abstract)
Enhanced Recovery of Oil Mixtures from Calcite Nanopores Facilitated by CO2 Injection, HW Zhang and SH Wang and X Wang and R Qiao, ENERGY & FUELS, 38, 5172-5182 (2024). (DOI: 10.1021/acs.energyfuels.3c05235) (abstract)
Expansion Kinetics of Flexible Polymers upon Release from a Disk-Shaped Confinement, PY Hsiao, ACS OMEGA, 9, 13797-13802 (2024). (DOI: 10.1021/acsomega.3c08378) (abstract)
Area-selective atomic layer deposition on 2D monolayer lateral superlattices, J Park and SJ Kwak and SM Kang and S Oh and B Shin and G Noh and TS Kim and C Kim and H Park and SH Oh and W Kang and N Hur and HJ Chai and M Kang and S Kwon and J Lee and Y Lee and E Moon and CQ Shi and J Lou and WB Lee and JY Kwak and HJ Yang and TM Chung and T Eom and J Suh and Y Han and HY Jeong and Y Kim and K Kang, NATURE COMMUNICATIONS, 15, 2138 (2024). (DOI: 10.1038/s41467-024-46293-w) (abstract)
Effect of inorganic material surface chemistry on structures and fracture behaviours of epoxy resin, T Miyata and YK Sato and Y Kawagoe and K Shirasu and HF Wang and A Kumagai and S Kinoshita and M Mizukami and K Yoshida and HH Huang and T Okabe and K Hagita and T Mizoguchi and H Jinnai, NATURE COMMUNICATIONS, 15, 1898 (2024). (DOI: 10.1038/s41467-024-46138-6) (abstract)
Molecular dynamics simulation of CO2 permeation and separation in Zr- MOF membranes, XH Liu and JX Liu and S Mao and H Xu and YZ Wang and WQ Tao and Z Li, FLUID PHASE EQUILIBRIA, 581, 114073 (2024). (DOI: 10.1016/j.fluid.2024.114073) (abstract)
The behavior of helium bubble evolution under neutron irradiation in different tungsten surfaces, JR Jian and LQ Shi and B Zhang, JOURNAL OF NUCLEAR MATERIALS, 593, 154994 (2024). (DOI: 10.1016/j.jnucmat.2024.154994) (abstract)
Enhancement of interfacial thermal conductance by introducing carbon vacancy at the Cu/diamond interface, KP Wu and L Zhang and FZ Li and LW Sang and MY Liao and K Tang and JD Ye and SL Gu, CARBON, 223, 119021 (2024). (DOI: 10.1016/j.carbon.2024.119021) (abstract)
The effect of carbon vacancy on the properties of ZrC by MEAM potentials, YF Ouyang and ML Xiong and KX Lin and YL Zhou and HM Chen and XM Tao and Q Peng and Y Du, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 85, 102680 (2024). (DOI: 10.1016/j.calphad.2024.102680) (abstract)
Promoting nanoscale deformation twinning through FCC phase decomposition in AlCoCrFeMo 0.05 Ni 2 high entropy alloy, QL Ye and ZF Zhang and QY Wang and XY Xu and KS Wang and JQ Zhao and B Xu and J Zhang and DD Liu and YD Deng and X Qian and QL Wu and Y Wang and Q Cao, JOURNAL OF ALLOYS AND COMPOUNDS, 985, 174086 (2024). (DOI: 10.1016/j.jallcom.2024.174086) (abstract)
Development of machine learning force field for thermal conductivity analysis in MoAlB: Insights into anisotropic heat transfer mechanisms, HC Zhang and GL Ren and P Jia and XF Zhao and N Ni, CERAMICS INTERNATIONAL, 50, 13740-13749 (2024). (DOI: 10.1016/j.ceramint.2024.01.288) (abstract)
A multiscale model for wood combustion, HL Hao and RY Qin and CL Chow and D Lau, COMPUTER-AIDED CIVIL AND INFRASTRUCTURE ENGINEERING, 39, 2903-2916 (2024). (DOI: 10.1111/mice.13187) (abstract)
Unraveling the Nano-Bio Interface Interactions of a Lipase Adsorbed on Gold Nanoparticles under Laser Excitation, HR de Barros and RTP da Silva and R Fernandes and J Toro-Mendoza and I Coluzza and MLA Temperini and SIC de Torresi, LANGMUIR, 40, 5663-5672 (2024). (DOI: 10.1021/acs.langmuir.3c02994) (abstract)
Simulation of Electrochemical Oxidation in Aqueous Environments under Applied Voltage Using Classical Molecular Dynamics, S Holoviak and I Dabo and S Sinnott, JOURNAL OF PHYSICAL CHEMISTRY A, 128, 2236-2244 (2024). (DOI: 10.1021/acs.jpca.3c07455) (abstract)
New Nonreactive Force Field for Accurate Molecular Dynamics Simulations of TATB at Extreme Conditions, MP Kroonblawd and P Lafourcade and LE Fried and JB Maillet and T Sewell, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 69, 1526-1545 (2024). (DOI: 10.1021/acs.jced.3c00756) (abstract)
Wetting Behavior of Kerogen Surfaces: Insights from Molecular Dynamics, N Sanchouli and S Babaei and M Kanduc and F Molaei and M Ostadhassan, LANGMUIR, 40, 5715-5724 (2024). (DOI: 10.1021/acs.langmuir.3c03367) (abstract)
Pressure-driven homogenization of lithium disilicate glasses, Y Bakhouch and S Buchner and RA Silveira and L Resende and AS Pereira and A Hasnaoui and A Atila, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 107, 4572-4584 (2024). (DOI: 10.1111/jace.19778) (abstract)
Molecular Simulations of Hydrogen Sorption in Semicrystalline High- Density Polyethylene: The Impact of the Surface Fraction of Tie-Chains, O Atiq and E Ricci and MG Baschetti and MG De Angelis, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 2799-2810 (2024). (DOI: 10.1021/acs.jpcb.3c07705) (abstract)
Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential, SH Zhang and MZ Makos and RB Jadrich and E Kraka and K Barros and BT Nebgen and S Tretiak and O Isayev and N Lubbers and RA Messerly and JS Smith, NATURE CHEMISTRY, 16 (2024). (DOI: 10.1038/s41557-023-01427-3) (abstract)
Model Based on the River Meander Curve for Simulating the Adhesion of Cross-Linked Polymers to Rough Surfaces, K Hagita and T Murashima and T Miyata and H Jinnai, MACROMOLECULES, 57, 3862-3872 (2024). (DOI: 10.1021/acs.macromol.3c02660) (abstract)
Tracer dynamics in polymer networks: Generalized Langevin description, S Milster and F Koch and C Widder and T Schilling and J Dzubiella, JOURNAL OF CHEMICAL PHYSICS, 160, 094901 (2024). (DOI: 10.1063/5.0189166) (abstract)
Viscoelastic relaxation and topological fluctuations in glass-forming liquids, CH Tung and SY Chang and S Yip and YY Wang and JMY Carrillo and BG Sumpter and Y Shinohara and C Do and WR Chen, JOURNAL OF CHEMICAL PHYSICS, 160, 094506 (2024). (DOI: 10.1063/5.0189938) (abstract)
ReaxFF molecular dynamics simulations of methane clathrate combustion, DS Bai and J Zhang, JOURNAL OF CHEMICAL PHYSICS, 160, 094710 (2024). (DOI: 10.1063/5.0189469) (abstract)
Force matching and iterative Boltzmann inversion coarse grained force fields for ZIF-8, CMS Alvares and R Semino, JOURNAL OF CHEMICAL PHYSICS, 160, 094115 (2024). (DOI: 10.1063/5.0190807) (abstract)
Mechanism of lithium dendrite growth on iron surfaces toward high- performance and safe anode-free lithium metal batteries, SC Liu and NN Li and YQ Tang and S Mukamel and JY Lee, JOURNAL OF MATERIALS CHEMISTRY A, 12, 9886-9895 (2024). (DOI: 10.1039/d3ta07914g) (abstract)
A Li+-flux-homogenizing separator for long-term cycling of Li metal anodes, YP Ji and LW Dong and JP Liu and HD Xie and SJ Zhong and CH Yang and JC Han and WD He, ENERGY & ENVIRONMENTAL SCIENCE, 17, 4078-4089 (2024). (DOI: 10.1039/d4ee00115j) (abstract)
Molecular dynamics simulation of carbon nanotube growth under a tensile strain, A Yamanaka and R Jono and S Tejima and J Fujita, SCIENTIFIC REPORTS, 14, 5625 (2024). (DOI: 10.1038/s41598-024-56244-6) (abstract)
Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling, YC Zhang and XD Liu and ACT van Duin and XC Lu and EJ Meijer, JOURNAL OF CHEMICAL PHYSICS, 160, 094103 (2024). (DOI: 10.1063/5.0194486) (abstract)
A molecular dynamics study on the boundary between homogeneous and heterogeneous nucleation, H Men, JOURNAL OF CHEMICAL PHYSICS, 160, 094702 (2024). (DOI: 10.1063/5.0192069) (abstract)
Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66, HO Frank and F Paesani, JOURNAL OF CHEMICAL PHYSICS, 160, 094703 (2024). (DOI: 10.1063/5.0189569) (abstract)
Structure and self-diffusivity of mixed-cation electrolytes between neutral and charged graphene sheets, E Rezlerova and F Moucka and M Predota and M Lisal, JOURNAL OF CHEMICAL PHYSICS, 160, 094701 (2024). (DOI: 10.1063/5.0188104) (abstract)
Hugoniot measurements of the 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) formulation T2 up to 70 GPa, A Sollier and P Hébert and E Lescoute and P Lafourcade, JOURNAL OF APPLIED PHYSICS, 135, 095901 (2024). (DOI: 10.1063/5.0187653) (abstract)
Structure and thermal conductivity of high-pressure-treated silica glass. A molecular dynamics study, A Puchalski and A Hul and JH Nie and TK Pietrzak and P Keblinski, JOURNAL OF APPLIED PHYSICS, 135, 095105 (2024). (DOI: 10.1063/5.0183508) (abstract)
Effects of terraces and steps on the 4H-SiC BPD-TED conversion rate: A reaction pathway analysis, A Hirano and H Sakakima and A Hatano and S Izumi, JOURNAL OF APPLIED PHYSICS, 135, 095701 (2024). (DOI: 10.1063/5.0185938) (abstract)
Degradation behavior of DLC thin film under gamma-rays irradiation using molecular dynamics simulation, WB Kang and KJ Seo and DE Kim, DIAMOND AND RELATED MATERIALS, 144, 110990 (2024). (DOI: 10.1016/j.diamond.2024.110990) (abstract)
Molecular dynamics simulations and experimental investigation of viscosity of CuO-oil nanolubricant at different temperatures and volume fractions of nanoparticles, M Bashiri and MH Shojaeefard and A Qasemian, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 129, 108750 (2024). (DOI: 10.1016/j.jmgm.2024.108750) (abstract)
Low-cost and high-safety montmorillonite-based solid electrolyte for lithium metal batteries, SS Zhou and ZK Han and XF Wang and X Liu and HY Hao and J Xing and JJ Dong and H Liu and LB Liao, APPLIED CLAY SCIENCE, 251, 107329 (2024). (DOI: 10.1016/j.clay.2024.107329) (abstract)
Interfacial assembly of polyamide nanofilm membranes regulated by surfactants with different structural characteristics, MS Lee and J Lee and JK Sung-Joon and SJ Park and SK Kwak and JH Lee, CHEMICAL ENGINEERING JOURNAL, 486, 150159 (2024). (DOI: 10.1016/j.cej.2024.150159) (abstract)
Investigating strengthening and softening mechanisms in Al/Ni multilayers via molecular dynamics simulations of uniaxial compression, F Schwarz and R Spolenak, JOURNAL OF APPLIED PHYSICS, 135, 095302 (2024). (DOI: 10.1063/5.0190198) (abstract)
Investigating the effect of pH on the swelling process, mechanical and thermal attributes of polyacrylamide hydrogel structure: A molecular dynamics study, ZM Liu and A Basem and L Mostafa and DJ Jasim and AH Al-Rubaye and S Salahshour and M Hekmatifar and S Esmaeili, CASE STUDIES IN THERMAL ENGINEERING, 55, 104148 (2024). (DOI: 10.1016/j.csite.2024.104148) (abstract)
The study of nanoscale boiling on hierarchical nanostructured surfaces using molecular dynamics simulation, S Ahmad and H Cheng and Z Ali and W Deng and KT Lau and HM Ali and JY Zhao, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 153, 107329 (2024). (DOI: 10.1016/j.icheatmasstransfer.2024.107329) (abstract)
Active learning molecular dynamics-assisted insights into ultralow thermal conductivity of two-dimensional covalent organic frameworks, ZQ Li and HY Dong and J Wang and LH Liu and JY Yang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 225, 125404 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125404) (abstract)
A non-equilibrium evaporation model for a droplet and spray under diesel engine-relevant conditions, RT He and P Yi and T Li, APPLIED THERMAL ENGINEERING, 245, 122855 (2024). (DOI: 10.1016/j.applthermaleng.2024.122855) (abstract)
Unraveling the mechanisms of thermal boundary conductance at the graphene-silicon interface: Insights from ballistic, diffusive, and localized phonon transport regimes, JC Yue and SQ Hu and B Xu and RK Chen and L Xiong and RL Guo and YZ Li and LL Nian and J Shiomi and B Zheng, PHYSICAL REVIEW B, 109, 115302 (2024). (DOI: 10.1103/PhysRevB.109.115302) (abstract)
4D Printable liquid crystal elastomers with restricted nanointerfacial slippage for long-term-cyclic-stability photothermal actuation, JZ Zhang and SR Liu and XH Wang and XM Zhang and XG Hu and LL Zhang and QQ Sun and XY Liu, MATERIALS HORIZONS, 11, 2483-2493 (2024). (DOI: 10.1039/d3mh02230g) (abstract)
Crystal Structure and Surface Morphology of GaN Thin Films Grown on Different Patterned AlN Substrate Surfaces, SY Mao and TH Gao and LX Li and Y Gao and Z Zhang and Q Chen and Q Xie, CRYSTAL GROWTH & DESIGN, 24, 2542-2551 (2024). (DOI: 10.1021/acs.cgd.4c00001) (abstract)
Searching for low thermal conductivity materials for thermal barrier coatings: A theoretical approach, M Zeraati and AR Oganov and T Fan and SF Solodovnikov, PHYSICAL REVIEW MATERIALS, 8, 033601 (2024). (DOI: 10.1103/PhysRevMaterials.8.033601) (abstract)
Shock-induced plastic deformation of nanopowder Ti during consolidation and spallation, DB He and MY Wang and WB Bi and L Wang, RSC ADVANCES, 14, 8455-8463 (2024). (DOI: 10.1039/d4ra00227j) (abstract)
Thermal transport characterization of monolayer GaN nanoribbon doped with group IV materials: An equilibrium molecular dynamics study, MA Hassan and S Subrina, MATERIALS TODAY COMMUNICATIONS, 38, 108532 (2024). (DOI: 10.1016/j.mtcomm.2024.108532) (abstract)
Molecular dynamics modeling and experimental study on physical properties and migration behaviors for preparation of LSCM-YSZ nanoparticles by sintering, C Yang and R Guo and Y Wu and Y Zhang and JL Yuan, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 61, 949-959 (2024). (DOI: 10.1016/j.ijhydene.2024.02.352) (abstract)
An investigation into the thermal rectification in one-dimensional asymmetric systems, MJ Huang and HY Liao, APPLIED THERMAL ENGINEERING, 245, 122856 (2024). (DOI: 10.1016/j.applthermaleng.2024.122856) (abstract)
Molecular modeling and experimental of rubber-based ultra-high- performance concrete, J Yu and XP Wang and MM Li and DS Hou, CONSTRUCTION AND BUILDING MATERIALS, 421, 135417 (2024). (DOI: 10.1016/j.conbuildmat.2024.135417) (abstract)
Lithium magnesium silicate nanoparticles with unique cation acceleration channels as Li-ion rectifiers for stabilizing Li metal batteries, XT Xie and L Wei and JH Lu and A Xu and BC Wang and XY Xiao and AB Wang and ZQ Jin and ZC Shi and WK Wang, ENERGY STORAGE MATERIALS, 67, 103323 (2024). (DOI: 10.1016/j.ensm.2024.103323) (abstract)
Hydrogen sorption kinetics and mobility on Li-functionalized polycrystalline carbon nanotube bundles: A molecular dynamics study, S Mishra and SI Kundalwal, JOURNAL OF ENERGY STORAGE, 86, 111129 (2024). (DOI: 10.1016/j.est.2024.111129) (abstract)
Monitoring water harvesting in metal-organic frameworks, one water molecule at a time, KM Hunter and F Paesani, CHEMICAL SCIENCE, 15, 5303-5310 (2024). (DOI: 10.1039/d3sc06162k) (abstract)
Machine learning potential for modelling H2 adsorption/diffusion in MOFs with open metal sites, SP Liu and R Dupuis and D Fan and S Benzaria and M Bonneau and P Bhatt and M Eddaoudi and G Maurin, CHEMICAL SCIENCE, 15, 5294-5302 (2024). (DOI: 10.1039/d3sc05612k) (abstract)
Improving the hole mobility of conjugated semiconducting polymer films by fast backbone aggregation during the film formation process, TY Jin and JC Li and HX Li and XY Liu and JH Li and Q Zhang and XH Yu and XZ Duan and YC Han, JOURNAL OF MATERIALS CHEMISTRY C, 12, 5047-5061 (2024). (DOI: 10.1039/d4tc00148f) (abstract)
Strain-rate dependent mixed-mode traction laws for glass fiber-epoxy interphase using molecular dynamics simulations, SC Chowdhury and JW Gillespie Jr, COMPOSITES PART B-ENGINEERING, 275, 111351 (2024). (DOI: 10.1016/j.compositesb.2024.111351) (abstract)
Practical method for studying the dispersion behavior of TiC nanoparticles in molten Mg, JH Yu and XB He and XY Pan and SG Hao and HL Li, COMPUTATIONAL MATERIALS SCIENCE, 238, 112927 (2024). (DOI: 10.1016/j.commatsci.2024.112927) (abstract)
Length effect of short base resin on thermomechanical properties of crosslinked epoxy resin via molecular dynamics simulation, YB Zhao and G Kikugawa and ZM Huang and Y Li, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 225, 125400 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125400) (abstract)
Multiscale insights into the radiation effect of semiconductor materials, HY Li and YH Jing and XD Xu and H Jiang and JQ Zhao and Y Sun and WQ Li and JH Yan and JQ Yang and XJ Li, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 550, 165313 (2024). (DOI: 10.1016/j.nimb.2024.165313) (abstract)
Molecular dynamics investigation of ionanofluids (INFs): Towards a deeper understanding of their thermophysical, structural and dynamical properties, M Moosavi and M Torkzadeh and Z Akbarinezhad, JOURNAL OF MOLECULAR LIQUIDS, 399, 124355 (2024). (DOI: 10.1016/j.molliq.2024.124355) (abstract)
The first-principles study on electrochemical performance, mechanical properties, and lithium-ion migration of LiFePO4 modified by doping with Co and Nb, Z Lv and ML Li and H Yang and JX Lin and J Luo and RY Hong and B Wu and SC Cao, JOURNAL OF SOLID STATE ELECTROCHEMISTRY, 28, 2873-2883 (2024). (DOI: 10.1007/s10008-024-05839-0) (abstract)
Viscosity and Structure Studies of Iron-Based Quaternary Melts: The Effect of Silicon, XY Fan and SC Gao and JL Zhang, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 55, 1553-1563 (2024). (DOI: 10.1007/s11663-024-03048-8) (abstract)
Molecular Dynamics Study on the Effect of Nb for the Carbon Segregation Behavior Under High Temperature, JQ Wang and LG Sun and JY Zhou and XK Pang and HR Li and LG Zhu, METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 55, 1069-1082 (2024). (DOI: 10.1007/s11663-024-03017-1) (abstract)
Nanofluid-Guided Janus Membrane for High-Efficiency Electricity Generation from Water Evaporation, YX Han and YL Wang and M Wang and H Dong and Y Nie and SJ Zhang and HY He, ADVANCED MATERIALS, 36 (2024). (DOI: 10.1002/adma.202312209) (abstract)
Thermal Conductivity of a Fluid-Filled Nanoporous Material: Underlying Molecular Mechanisms and the Rattle Effect, NF de Souza and C Picard and LFM Franco and B Coasne, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 2516-2527 (2024). (DOI: 10.1021/acs.jpcb.3c07088) (abstract)
How Do Deep Eutectic Solvents Form Porous Liquids? The Example of Methyltriphenylphosphonium Bromide: Glycerol and ZIF-8, C Corsini and CM Correa and N Scaglione and MC Gomes and A Padua, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 2481-2489 (2024). (DOI: 10.1021/acs.jpcb.3c08490) (abstract)
Exploring the Strain-Enhanced Li-Ion Migration in Li1.33Al0.33Ti1.67(PO4) 3 Solid Electrolyte, JT Zhang and J Guo and Y Gan, ACS MATERIALS LETTERS, 6, 1224-1230 (2024). (DOI: 10.1021/acsmaterialslett.4c00045) (abstract)
Colossal barocaloric effect of plastic crystals imbedded in silicon frame near room temperature: Molecular dynamics simulation, C Niu and FB Li and X Xu and WF Xie and GW Zhai and M Li and H Wang, APPLIED PHYSICS LETTERS, 124, 103905 (2024). (DOI: 10.1063/5.0185596) (abstract)
A quantum mechanics and molecular mechanics study of bis- thiosemicarbazones with strong antiplasmodial properties as Fe(iii)-selective chelators and inhibitors of hemozoin formation, NK Nkungli and GA Aponglen and SN Tasheh and AU Hassan and JN Ghogomu, NEW JOURNAL OF CHEMISTRY, 48, 5636-5648 (2024). (DOI: 10.1039/d3nj05347d) (abstract)
Molecular dynamics simulation study of the effect of Ce4+ incorporation at Zr site on the threshold displacement energy in Y4Zr3O12 material, M Ado and QY Wang and SA Ibrahim and SO Adede and YS Song and I Alfasatleh, JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 61, 1341-1348 (2024). (DOI: 10.1080/00223131.2024.2320792) (abstract)
An arithmetic and geometric mean-based multi-objective moth-flame optimization algorithm, SK Sahoo and AK Saha and EH Houssein and M Premkumar and S Reang and MM Emam, CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS, 27, 6527-6561 (2024). (DOI: 10.1007/s10586-024-04301-0) (abstract)
Phonon transport across GaAs/Ge heterojunctions by nonequilibrium molecular dynamics, T Albrigi and R Rurali, APPLIED PHYSICS LETTERS, 124, 102203 (2024). (DOI: 10.1063/5.0191692) (abstract)
Determining the mechanical and decomposition properties of high energetic materials (α-RDX, β-HMX, and ε-CL-20) using a neural network potential, MJ Wen and XY Chang and YB Xu and DP Chen and QZ Chu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 9984-9997 (2024). (DOI: 10.1039/d4cp00017j) (abstract)
Thermal Conductivity of MgSiO3-H2O System Determined by Machine Learning Potentials, YH Peng and J Deng, GEOPHYSICAL RESEARCH LETTERS, 51, e2023GL107245 (2024). (DOI: 10.1029/2023GL107245) (abstract)
Multiple phase transitions in shock compressed high-entropy alloy Cr9Mn9Fe64Co9Ni9: Experiments and molecular dynamics simulations, Y Zhang and NB Zhang and Y Tang and Y Cai and L Lu and SN Luo, APPLIED PHYSICS LETTERS, 124, 101901 (2024). (DOI: 10.1063/5.0198067) (abstract)
Uncovering origin of grain boundary resistance to irradiation damage in NiCoCr multi-principal element alloys, FS Tan and J Li and B Liu and PK Liaw and QH Fang, INTERNATIONAL JOURNAL OF PLASTICITY, 175, 103925 (2024). (DOI: 10.1016/j.ijplas.2024.103925) (abstract)
Thermoelastic properties of bridgmanite using deep-potential molecular dynamics, TQ Wan and CX Luo and Y Sun and RM Wentzcovitch, PHYSICAL REVIEW B, 109, 094101 (2024). (DOI: 10.1103/PhysRevB.109.094101) (abstract)
Molecular dynamics study on heterogeneous nucleation mechanism: Plausible nanobubble coalescence pathway, YY Li and YM Fan and MF Zheng and LL Li and SCP Cheung, CASE STUDIES IN THERMAL ENGINEERING, 55, 104180 (2024). (DOI: 10.1016/j.csite.2024.104180) (abstract)
Multiple Entanglements between Two Chains in Polymer Melts: An Analysis of Primitive Paths Based on Frenet Trihedron, YJ Ruan and YY Lu and LJ An and ZG Wang, MACROMOLECULES, 57, 2792-2800 (2024). (DOI: 10.1021/acs.macromol.3c02054) (abstract)
Role of Cationic Organization on Water Dynamics in Saponite Clays, V Marry and S Le Crom and E Ferrage and L Michot and B Farago and A Delville and E Dubois, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 4233-4244 (2024). (DOI: 10.1021/acs.jpcc.3c05150) (abstract)
Modelling atomic and nanoscale structure in the silicon-oxygen system through active machine learning, LC Erhard and J Rohrer and K Albe and VL Deringer, NATURE COMMUNICATIONS, 15, 1927 (2024). (DOI: 10.1038/s41467-024-45840-9) (abstract)
Construction of macromolecular model of coal based on deep learning algorithm, HD Liu and H Zhang and JP Wang and JX Dou and R Guo and GY Li and YH Liang and JL Yu, ENERGY, 294, 130856 (2024). (DOI: 10.1016/j.energy.2024.130856) (abstract)
Molecular dynamics simulation of microstructural evolution and mechanical behavior of titanium alloy subjected to laser shock peening, J Li and WN Lu and L Liu and S Huang and M Ji and YJ Zhao, OPTICS AND LASER TECHNOLOGY, 175, 110748 (2024). (DOI: 10.1016/j.optlastec.2024.110748) (abstract)
Mechanical behavior of graphene quantum dot epoxy nanocomposites: A molecular dynamics study, O Keles and PP Deshpande, MATERIALS LETTERS, 362, 136206 (2024). (DOI: 10.1016/j.matlet.2024.136206) (abstract)
A robust thin-filmdroplet-induced electricity generator, HM Song and ZM Bei and AS Voronin and UPU Kunjaram and TT Truscott and U Schwingenschlögl and JS Vrouwenvelder and QQ Gan, ISCIENCE, 27, 109291 (2024). (DOI: 10.1016/j.isci.2024.109291) (abstract)
A hierarchical multiscale crystal plasticity model for refractory multi-principal element alloys, WZ Lu and Y Chen and W Zhang and FS Tan and J Li and B Liu and PK Liaw and QH Fang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 271, 109140 (2024). (DOI: 10.1016/j.ijmecsci.2024.109140) (abstract)
Modeling kerogen decomposition with sodium oxychlorine oxidizers, J Hur and YN Abousleiman and KL Hull and MJA Qomi, FUEL, 366, 131296 (2024). (DOI: 10.1016/j.fuel.2024.131296) (abstract)
Machine learning accelerated discovery of corrosion-resistant high- entropy alloys, C Zeng and A Neils and J Lesko and N Post, COMPUTATIONAL MATERIALS SCIENCE, 237, 112925 (2024). (DOI: 10.1016/j.commatsci.2024.112925) (abstract)
The dynamic competition mechanism between the topologically close- packed and BCC structures during crystallization of undercooled zirconium, YF Mo and Z Tian and LL Zhou and YC Liang and KJ Dong and XF Zhang and HT Zhang and P Peng and RS Liu, CHEMICAL PHYSICS, 581, 112238 (2024). (DOI: 10.1016/j.chemphys.2024.112238) (abstract)
Mapping TpPa-1 covalent organic framework (COF) molecular interactions in mixed solvents via atomistic modeling and experimental study, AM Barnes and MM Afroz and YK Shin and ACT van Duin and KD Li-Oakey, JOURNAL OF MEMBRANE SCIENCE, 698, 122613 (2024). (DOI: 10.1016/j.memsci.2024.122613) (abstract)
Mechanical and interfacial analysis of 3D-printed two-matrix continuous carbon fibre composites for enhanced structural performance, F Liu and SR Wang and WX Zhang and XL Ding and E Ferraris and J Ivens, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 180, 108105 (2024). (DOI: 10.1016/j.compositesa.2024.108105) (abstract)
Unveiling the importance of surface ionization on desalination and ion- sieving performance of graphene oxide membranes, XY Ma and XH Zhu and TR Wang and T Si and J Fan, SEPARATION AND PURIFICATION TECHNOLOGY, 341, 126930 (2024). (DOI: 10.1016/j.seppur.2024.126930) (abstract)
On the Shear-Thinning of Alkanes, HY Gao and MH Müser, TRIBOLOGY LETTERS, 72, 16 (2024). (DOI: 10.1007/s11249-023-01813-5) (abstract)
Enhancement on Lubrication Performances of Water Lubricants by Multilayer Graphene, CJ Li and YF Yu and Q Ding and LY Yang and B Liu and LC Bai, TRIBOLOGY LETTERS, 72, 5 (2024). (DOI: 10.1007/s11249-023-01802-8) (abstract)
Comparing the Tribological Performance of Water-Based and Oil-Based Drilling Fluids in Diamond-Rock Contacts, JS Bhamra and EM Everhard and JAR Bomidi and D Dini and JP Ewen, TRIBOLOGY LETTERS, 72, 19 (2024). (DOI: 10.1007/s11249-023-01818-0) (abstract)
Synthetic pre-training for neural-network interatomic potentials, JLA Gardner and KT Baker and VL Deringer, MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 5, 015003 (2024). (DOI: 10.1088/2632-2153/ad1626) (abstract)
Nanomechanics of ASR Gels from Coarse-Grained Simulations, SA Hamadouche and T Honorio, JOURNAL OF ENGINEERING MECHANICS, 150, 04024003 (2024). (DOI: 10.1061/JENMDT.EMENG-6926) (abstract)
Contact Stiffness and Damping in Atomic-Scale Friction: An Approximate Estimation from Molecular Dynamics Simulations, GN Zhang and RG Xu and Y Xiang and YS Leng, TRIBOLOGY LETTERS, 72, 24 (2024). (DOI: 10.1007/s11249-023-01824-2) (abstract)
Understanding neural network tuned Langevin thermostat effect on predicting thermal conductivity of graphene-coated copper using nonequilibrium molecular dynamics simulations, K Toprak, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 025008 (2024). (DOI: 10.1088/1361-651X/ad1f45) (abstract)
Mechanical behavior of alpha quartz with void defects under tension: a molecular dynamics study using different interatomic potentials, Y Jia and HD Zhang and MK Shukla and S Larson and S Nouranian and AM Rajendran and S Jiang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 025005 (2024). (DOI: 10.1088/1361-651X/ad1cd0) (abstract)
On the thermodynamics of plasticity during quasi-isentropic compression of metallic glass, KG Chen and B Chen and YN Cui and YY Yu and JD Yu and HY Geng and DD Kang and JH Wu and Y Shen and JY Dai, MATTER AND RADIATION AT EXTREMES, 9, 027802 (2024). (DOI: 10.1063/5.0176138) (abstract)
The growth mechanism of Co atoms on Cu substrates, ZF Xi and XY Dai and WY Hu, PHYSICA SCRIPTA, 99, 035404 (2024). (DOI: 10.1088/1402-4896/ad1d3d) (abstract)
Flow induced rigidity percolation in shear thickening suspensions, A Goyal and NS Martys and E Del Gado, JOURNAL OF RHEOLOGY, 68, 219-228 (2024). (DOI: 10.1122/8.0000786) (abstract)
Exponential relaxation of the energy and desorption dynamics of atoms colliding with a surface, DD Zeng and JZ Jiang and C Liu and J Fan, PHYSICA SCRIPTA, 99, 035407 (2024). (DOI: 10.1088/1402-4896/ad2326) (abstract)
Study on atomic-scale deformation mechanism based on nanoindentation of duplex full lamellar TiAl alloys with different orientation relationships, BQ Yi and M Zheng and DF Qu and XC Wei and WH Chen and ZX Zhu and J Cheng, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 130, 151 (2024). (DOI: 10.1007/s00339-024-07320-1) (abstract)
Nano-friction behavior and deformation study of hydroxyapatite in ultra-precision polishing process, WX Lu and JC Li, JOURNAL OF MOLECULAR MODELING, 30, 69 (2024). (DOI: 10.1007/s00894-024-05863-x) (abstract)
Effects of temperature, punch angle, and loading velocity on mechanical properties of nanoimprinted FeNiCoCrCux high-entropy alloys, V Pham and TN Vu and DB Luu and V Hoang and QB Tao, MATERIALS TODAY COMMUNICATIONS, 38, 107692 (2024). (DOI: 10.1016/j.mtcomm.2023.107692) (abstract)
Sequence-dependent material properties of biomolecular condensates and their relation to dilute phase conformations, DS Devarajan and JH Wang and B Szala-Mendyk and S Rekhi and A Nikoubashman and YC Kim and J Mittal, NATURE COMMUNICATIONS, 15, 1912 (2024). (DOI: 10.1038/s41467-024-46223-w) (abstract)
Investigating the decomposition mechanism of CL-20/MTNI cocrystal explosive under high temperature and high pressure using ReaxFF/lg molecular dynamics simulations, JS Mao and BG Wang and YF Chen and JB Fu, MATERIALS TODAY COMMUNICATIONS, 38, 107993 (2024). (DOI: 10.1016/j.mtcomm.2023.107993) (abstract)
Quasi-two-dimensional strong liquid-like dynamics of surface atoms in metallic glasses, B Wang and XQ Gao and R Su and PF Guan, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 67, 236111 (2024). (DOI: 10.1007/s11433-023-2273-6) (abstract)
Effect of transmutation rhenium on tensile properties of tungsten by molecular dynamics simulation, SL Wen and M Pan, PHYSICA SCRIPTA, 99, 035413 (2024). (DOI: 10.1088/1402-4896/ad2755) (abstract)
Atomistic explanation of compression-induced deformation mechanisms in boron carbide, Z Yue and J Li and LS Liu and H Mei, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 130, 187 (2024). (DOI: 10.1007/s00339-024-07348-3) (abstract)
An examination of the performance of molecular dynamics force fields: Silicon and silicon dioxide reactive ion etching, S Shim and JR Vella and JS Draney and D Na and DB Graves, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 42, 023207 (2024). (DOI: 10.1116/6.0003425) (abstract)
A charge-dependent long-ranged force drives tailored assembly of matter in solution, SD Wang and R Walker-Gibbons and B Watkins and M Flynn and M Krishnan, NATURE NANOTECHNOLOGY, 19 (2024). (DOI: 10.1038/s41565-024-01621-5) (abstract)
Wetting sub-nanochannels via ionic hydration effect for improving charging dynamics, YY Shi and XL Zhao and QH Liu and ZH Pan and CC Liu and SY Zhu and ZJ Zuo and XW Yang, GREEN ENERGY & ENVIRONMENT, 9, 473-480 (2024). (DOI: 10.1016/j.gee.2022.12.009) (abstract)
Molecular dynamics study of electro-osmotic flow in a nanochannel with molybdenum disulfide walls, SMK Manzoorolajdad and H Hamzehpour and J Sarabadani, MICROFLUIDICS AND NANOFLUIDICS, 28, 13 (2024). (DOI: 10.1007/s10404-024-02709-z) (abstract)
Effect of Morphological Characteristics of Aggregates on Thermal Properties of Molten Salt Nanofluids, WC Zhang and CY Zhu and SJ Chen and SX Wang and ZS Jing and L Cui, ENERGIES, 17, 1080 (2024). (DOI: 10.3390/en17051080) (abstract)
Phase Behavior of Polydisperse Y-Shaped Polymer Brushes under Good Solvent Conditions, P Fridrich and Z Posel, POLYMERS, 16, 721 (2024). (DOI: 10.3390/polym16050721) (abstract)
Study on the Effects of Wettability and Pressure in Shale Matrix Nanopore Imbibition during Shut-in Process by Molecular Dynamics Simulations, W Jiang and WF Lv and NH Jia and XQ Lu and L Wang and K Wang and YH Mei, MOLECULES, 29, 1112 (2024). (DOI: 10.3390/molecules29051112) (abstract)
A Comprehensive Study of Al2O3 Mechanical Behavior Using Density Functional Theory and Molecular Dynamics, M Fathalian and E Postek and M Tahani and T Sadowski, MOLECULES, 29, 1165 (2024). (DOI: 10.3390/molecules29051165) (abstract)
Temperature-dependent failure of atomically thin MoTe2, ASMR Haider and AFAM Hezam and MA Islam and Y Arafat and MT Ferdaous and S Salehin and MR Karim, JOURNAL OF MOLECULAR MODELING, 30, 86 (2024). (DOI: 10.1007/s00894-024-05883-7) (abstract)
Transforming friction: unveiling sliding-induced phase transitions in CVD-grown WS2 monolayers under single-asperity sliding nanocontacts, H Rai and D Thakur and A Gadal and ZJ Ye and V Balakrishnan and NN Gosvami, NANOSCALE, 16, 7102-7109 (2024). (DOI: 10.1039/d3nr06556a) (abstract)
Domain structures and stacking sequences of Mg-Zn-Y long-period stacking ordered (LPSO) structures predicted by Deep-learning Potential, YN Wang and XY Wang and WR Jiang and H Wang and FZ Dai, MATERIALS TODAY COMMUNICATIONS, 38, 108301 (2024). (DOI: 10.1016/j.mtcomm.2024.108301) (abstract)
Tradeoff in interfacial shear strength and elastic properties in functionalized graphene oxide nanocomposites, H Al Mahmud and SU Patil and G Odegard, EXPRESS POLYMER LETTERS, 18, 337-347 (2024). (DOI: 10.3144/expresspolymlett.2024.24) (abstract)
Porosity and specific surface area dependence of shock-induced plasticity and melting in open-cell nanoporous Cu, M Shang and ZA Tian and L Wang, AIP ADVANCES, 14, 035108 (2024). (DOI: 10.1063/5.0196761) (abstract)
Remarkable undercooling capability and metastable thermophysical properties of liquid Nb84.1Si15.9 alloy revealed by electrostatic levitation in outer space, J Chang and HP Wang and H Liao and DN Liu and CH Zheng and Q Wang and MX Li and DD Zuo and B Wei, REVIEW OF SCIENTIFIC INSTRUMENTS, 95, 034501 (2024). (DOI: 10.1063/5.0191962) (abstract)
Role of the Carbon Nanotube Junction in the Mechanical Performance of Carbon Nanotube/Polyethylene Nanocomposites: A Molecular Dynamics Study, X Shi and XQ He and XF Liu, NANOMATERIALS, 14, 520 (2024). (DOI: 10.3390/nano14060520) (abstract)
Defects Act in an "Introverted" Manner in FeNiCrCoCu High-Entropy Alloy under Primary Damage, WW Zhang and DX Kan and J Liang and YC Li and W Bai and BQ Jiao and JF Li and W Zhang, METALS, 14, 264 (2024). (DOI: 10.3390/met14030264) (abstract)
Studying Plastic Deformation Mechanism in β-Ti-Nb Alloys by Molecular Dynamic Simulations, HB Wang and BW Huang and WY Hu and J Huang, METALS, 14, 318 (2024). (DOI: 10.3390/met14030318) (abstract)
Explosions of nanodroplets studied with molecular dynamics simulations, D Schaefer and B Kunstmann and S Schmitt and H Hasse and M Kohns, PHYSICS OF FLUIDS, 36, 037129 (2024). (DOI: 10.1063/5.0190455) (abstract)
Effect of Strain Rate, Temperature, Vacancy, and Microcracks on Mechanical Properties of 8-16-4 Graphyne, Q Peng and ZY Huang and G Chen and YQ Zhang and XF Zhang and XJ Chen and ZW Hu, NANOMATERIALS, 14, 556 (2024). (DOI: 10.3390/nano14060556) (abstract)
Extraction of Mechanical Parameters via Molecular Dynamics Simulation: Application to Polyimides, P Rosenauer and C Kratzer and S Larisegger and S Radl, POLYMERS, 16, 813 (2024). (DOI: 10.3390/polym16060813) (abstract)
Cavitation in a binary Lennard-Jones mixture: van der Waals gradient theory and molecular dynamics simulation, VG Baidakov and VM Bryukhanov, PHYSICS OF FLUIDS, 36, 034114 (2024). (DOI: 10.1063/5.0182453) (abstract)
Unveiling the early stage evolution of local atomic structures in the crystallization process of a metallic glass, L Ma and XD Yang and F Yang and XJ Zhou and ZW Wu, CHINESE PHYSICS B, 33, 036402 (2024). (DOI: 10.1088/1674-1056/ad24d6) (abstract)
Investigation of the behavior of water and oil droplets on nanostructured surfaces: a molecular dynamics simulation study, YJ Kang and TW Kwon and MY Ha, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 38, 1249-1257 (2024). (DOI: 10.1007/s12206-024-0220-z) (abstract)
When should PIC simulations be applied to atmospheric pressure plasmas? Impact of correlation heating, MD Acciarri and C Moore and LP Beving and SD Baalrud, PLASMA SOURCES SCIENCE & TECHNOLOGY, 33, 035009 (2024). (DOI: 10.1088/1361-6595/ad35e6) (abstract)
Predicting Spin-Dependent Phonon Band Structures of HKUST-1 Using Density Functional Theory and Machine-Learned Interatomic Potentials, N Strasser and S Wieser and E Zojer, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 25, 3023 (2024). (DOI: 10.3390/ijms25053023) (abstract)
Phonon resonance modulation in weak van der Waals heterostructures: Controlling thermal transport in graphene-silicon nanoparticle systems, Y Li and Y Liu and SQ Hu, CHINESE PHYSICS B, 33, 047401 (2024). (DOI: 10.1088/1674-1056/ad1501) (abstract)
Fine-grain Quantitative Analysis of Demand Paging in Unified Virtual Memory, T Allen and B Cooper and R Ge, ACM TRANSACTIONS ON ARCHITECTURE AND CODE OPTIMIZATION, 21 (2024). (DOI: 10.1145/3632953) (abstract)
Atomistic modeling of plastic deformation in BCC niobium nanowire under bending, ZZ Wei, MATERIALS TODAY COMMUNICATIONS, 38, 108366 (2024). (DOI: 10.1016/j.mtcomm.2024.108366) (abstract)
Micromechanical properties of polymer-bentonite interface: A molecular dynamics study, C Zhang and Z Li and YS Wu and CX Wang and HY Fang and CC He and CJ Duan, CONSTRUCTION AND BUILDING MATERIALS, 420, 135638 (2024). (DOI: 10.1016/j.conbuildmat.2024.135638) (abstract)
Training dependency of neural network interatomic potential for molecular dynamics simulation of Ru-Si-O mixed system, S Hashimoto and T Watanabe, JAPANESE JOURNAL OF APPLIED PHYSICS, 63, 03SP88 (2024). (DOI: 10.35848/1347-4065/ad29d0) (abstract)
Dislocation descriptors of low and high angle grain boundaries with convolutional neural networks, W Noh and HB Chew, EXTREME MECHANICS LETTERS, 68, 102138 (2024). (DOI: 10.1016/j.eml.2024.102138) (abstract)
Hierarchical multiscale modeling for predicting the physicochemical characteristics of construction materials: A review, JH Bae and T Kil and GL Cho and JG Jang and BM Yang, COMPUTERS AND CONCRETE, 33, 325-340 (2024). (DOI: 10.12989/cac.2024.33.3.325) (abstract)
Toward fast and accurate machine learning interatomic potentials for atomic layer deposition precursors, SPY Kang and J Kim and T Park and J Won and C Baik and JG Han and KYM Min, MATERIALS TODAY ADVANCES, 21, 100474 (2024). (DOI: 10.1016/j.mtadv.2024.100474) (abstract)
Modeling of shock wave propagation in porous magnesium based on artificial neural network, FT Latypov and EV Fomin and VS Krasnikov and AE Mayer, MECHANICS OF MATERIALS, 191, 104953 (2024). (DOI: 10.1016/j.mechmat.2024.104953) (abstract)
Phase transition lowering in shock compressed single-crystal aluminum: Atomistic insights, K Basavaraj and A Ray, PHYSICAL REVIEW B, 109, 104101 (2024). (DOI: 10.1103/PhysRevB.109.104101) (abstract)
Local swelling effect of flexible entangled polymer chains in athermal solvents, JY Wang and P Gao, PHYSICS OF FLUIDS, 36, 032024 (2024). (DOI: 10.1063/5.0194761) (abstract)
A smart granular intruder, L Martínez-Ortíz and A Rivera-Rivera and E Altshuler, PHYSICS OF FLUIDS, 36, 033345 (2024). (DOI: 10.1063/5.0201053) (abstract)
Influence of variation in grain boundary parameters on the evolution of atomic structure and properties of 111 tilt boundaries in aluminum, S Saood and T Brink and CH Liebscher and G Dehm, ACTA MATERIALIA, 268, 119732 (2024). (DOI: 10.1016/j.actamat.2024.119732) (abstract)
Understanding structural anisotropy and mechanical properties of Na- montmorillonite with crystalline swelling and uniaxial deformation under different hydration degrees, BN Li and CK Li and YL Gui and HF Zhan and YT Gu and M Yu and RK Rowe, COMPUTERS AND GEOTECHNICS, 169, 106200 (2024). (DOI: 10.1016/j.compgeo.2024.106200) (abstract)
Understanding relationships between aging induced variation of asphaltene aggregation morphology and asphalt properties through molecular dynamics simulation, ZY Han and PL Cong, CONSTRUCTION AND BUILDING MATERIALS, 420, 135610 (2024). (DOI: 10.1016/j.conbuildmat.2024.135610) (abstract)
Heat capacity and enthalpy of palladium: A critical analysis of experimental information, ML Alí and SB Ramos and AF Guillermet, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 84, 102670 (2024). (DOI: 10.1016/j.calphad.2024.102670) (abstract)
Atomistic study on the microscopic mechanism of grain boundary embrittlement induced by small dense helium bubbles in iron, L Peng and YJ Sun and JY Shi and YF Liu and SM Chen and LL Li, NUCLEAR SCIENCE AND TECHNIQUES, 35, 55 (2024). (DOI: 10.1007/s41365-024-01414-4) (abstract)
Reactive molecular dynamics insight into the thermal decomposition mechanism of 2,6-Bis(picrylamino)-3,5-dinitropyridine, JB Fu and H Ren and XZ Wu and YJ Chen and M Zhang and YZ Cheng, DEFENCE TECHNOLOGY, 33, 134-146 (2024). (DOI: 10.1016/j.dt.2023.07.013) (abstract)
The reaction mechanism and interfacial crystallization of Al nanoparticle-embedded Ni under shock loading, YF Xie and JL Shao and R Liu and PW Chen, DEFENCE TECHNOLOGY, 33, 114-124 (2024). (DOI: 10.1016/j.dt.2023.05.021) (abstract)
Shock-induced energy localization and reaction growth considering chemical-inclusions effects for crystalline explosives, RQ Liu and YQ Wu and XJ Wang and FL Huang and XN Huang and YS Wen, DEFENCE TECHNOLOGY, 33, 278-294 (2024). (DOI: 10.1016/j.dt.2023.02.011) (abstract)
Constructing and characterizing various multi-component crosslinked epoxy resins based on molecular dynamics simulations with a curing reaction model, YB Zhao and G Kikugawa and K Shirasu and Y Kawagoe and T Okabe, POLYMER, 297, 126817 (2024). (DOI: 10.1016/j.polymer.2024.126817) (abstract)
First-principles study for orientation dependence of band alignments at the 4H-SiC/SiO2 interface, S Matsuda and T Akiyama and T Hatakeyama and K Shiraishi and T Nakayama, JAPANESE JOURNAL OF APPLIED PHYSICS, 63, 02SP69 (2024). (DOI: 10.35848/1347-4065/ad1897) (abstract)
Surface Oxidation of GaN(0001) Simulated by Charge-Transfer-Type Molecular Dynamics, Y Ohuchi and H Saeki and H Sakakima and S Izumi, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 261 (2024). (DOI: 10.1002/pssb.202400030) (abstract)
A ReaxFF Potential for Modeling Organic Matter Degradation with Oxybromine Oxidants, J Hur and YN Abousleiman and KL Hull and MJA Qomi, CHEMPHYSCHEM, 25 (2024). (DOI: 10.1002/cphc.202300860) (abstract)
Copper Nanowires for Electrochemical CO2 Reduction Reaction, WY Lin and AG Nabi and M Palma and D Di Tommaso, ACS APPLIED NANO MATERIALS, 7, 27883-27898 (2024). (DOI: 10.1021/acsanm.3c06116) (abstract)
Resolving the dynamic properties of entangled linear polymers in non- equilibrium coarse grain simulation with a priori scaling factors, YH Nie and ZQ Zheng and CK Li and HF Zhan and LZ Kou and YT Gu and CF Lü, NANOSCALE, 16, 6548-6560 (2024). (DOI: 10.1039/d3nr06185j) (abstract)
Effect of interlayer slipping on the geometric, thermal and adsorption properties of 2D covalent organic frameworks: a comprehensive review based on computational modelling studies, H Sajid, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 8577-8603 (2024). (DOI: 10.1039/d4cp00094c) (abstract)
Thermal Diffuse Scattering from Nanocrystalline Systems, P Scardi and MA Malagutti, CRYSTAL GROWTH & DESIGN, 24, 4380-4392 (2024). (DOI: 10.1021/acs.cgd.3c01507) (abstract)
Demixing in Binary Mixtures with Differential Diffusivity at High Density, E McCarthy and RK Manna and O Damavandi and ML Manning, PHYSICAL REVIEW LETTERS, 132, 098301 (2024). (DOI: 10.1103/PhysRevLett.132.098301) (abstract)
Short-range ordering mechanics in FCC materials, D You and OK Celebi and G Gengor and ASK Mohammed and W Abuzaid and H Sehitoglu, INTERNATIONAL JOURNAL OF PLASTICITY, 174, 103919 (2024). (DOI: 10.1016/j.ijplas.2024.103919) (abstract)
Molecular dynamics simulation of surfactant reducing MMP between CH4 and n-decane, ZZ Dong and SH Qian and WR Li and XL Ma and T Hou and TY Zhang and ZR Yang and KZ Lin and HL Yi, HELIYON, 10, e26441 (2024). (DOI: 10.1016/j.heliyon.2024.e26441) (abstract)
High-pressure phase transitions in a laser directed energy deposited Fe-33Cu Alloy, D Yin and BP Sahu and P Tsurkan and D Popov and AM Dongare and N Velisavljevic and A Misra, ACTA MATERIALIA, 268, 119797 (2024). (DOI: 10.1016/j.actamat.2024.119797) (abstract)
Atomistic understanding of the variable nano-hardness of C-plane sapphire considering the crystal anisotropy, T Qiu and F Jiang and NC Wang and JM Lin and ZG Tian and YQ Wu and QL Wen and J Lu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 29, 4514-4525 (2024). (DOI: 10.1016/j.jmrt.2024.02.161) (abstract)
Cold-welded joint characteristics of gold nanowires via atomistic simulation, V Nguyen and VTT Nhu and XT Vo, MATERIALS TODAY COMMUNICATIONS, 38, 108446 (2024). (DOI: 10.1016/j.mtcomm.2024.108446) (abstract)
Mechanical characterization of polymer-grafted graphene PEG nanocomposites using molecular dynamics, C Guarda and B Faria and JNC Lopes and N Silvestre, COMPOSITES SCIENCE AND TECHNOLOGY, 250, 110514 (2024). (DOI: 10.1016/j.compscitech.2024.110514) (abstract)
Adhesion and structure of lubricant films: Molecular simulations of amine-based organic additives in base oil at a model of steel surface, PA Bonnaud and T Kinjo and N Sato and M Tohyama, TRIBOLOGY INTERNATIONAL, 193, 109449 (2024). (DOI: 10.1016/j.triboint.2024.109449) (abstract)
Mathematical equation of unified fracture criterion, X Li and R Qu and R Liu and Z Zhang and Z Zhang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 192, 1-5 (2024). (DOI: 10.1016/j.jmst.2024.01.016) (abstract)
Mechanical properties of amorphous CO2 hydrates: insights from molecular simulations, PQ Cao and JY Wu and FL Ning, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 9388-9398 (2024). (DOI: 10.1039/d4cp00203b) (abstract)
Understanding Self-Assembly and Molecular Packing in Methylcellulose Aqueous Solutions Using Multiscale Modeling and Simulations, ZJ Wu and AM Collins and A Jayaraman, BIOMACROMOLECULES, 25, 1682-1695 (2024). (DOI: 10.1021/acs.biomac.3c01209) (abstract)
A capillary-induced negative pressure is able to initiate heterogeneous cavitation, S Chen and HG Zhang and ZJ Guo and I Pagonabarraga and XR Zhang, SOFT MATTER, 20, 2863-2870 (2024). (DOI: 10.1039/d4sm00143e) (abstract)
Relative Resolution: An Analysis with the Kullback-Leibler Entropy, M Chaimovich and A Chaimovich, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 2074-2087 (2024). (DOI: 10.1021/acs.jctc.3c01052) (abstract)
Robust macroscale superlubricity on carbon-coated metallic surfaces, TK Asumadu and M Vandadi and DEP Klenam and K Mensah-Darkwa and E Gikunoo and S Kwofie and N Rahbar and WO Soboyejo, APPLIED MATERIALS TODAY, 37, 102140 (2024). (DOI: 10.1016/j.apmt.2024.102140) (abstract)
Interfacial failure in epoxy/CNT nanocomposites from molecular origins: Kinetic concepts, local failure and molecular simulations, I Delasoudas and S Kallivokas and V Kostopoulos, POLYMER, 296, 126830 (2024). (DOI: 10.1016/j.polymer.2024.126830) (abstract)
Dynamic response of aluminum-graphene layered nanocomposites under shock compression and release based on atomistic simulations, YQ Jiang and YC Wu and DD Jiang and JL Shao and Y Mei, MECHANICS OF MATERIALS, 191, 104955 (2024). (DOI: 10.1016/j.mechmat.2024.104955) (abstract)
Characterization of iron(III) in aqueous and alkaline environments with ab initio and ReaxFF potentials, A Riefer and M Hackert-Oschätzchen and P Plänitz and G Meichsner, JOURNAL OF CHEMICAL PHYSICS, 160, 082501 (2024). (DOI: 10.1063/5.0182460) (abstract)
Low pressure reversibly driving colossal barocaloric effect in two- dimensional vdW alkylammonium halides, YH Gao and DH Wang and FX Hu and QZ Huang and YT Song and SK Yuan and ZY Tian and BJ Wang and ZB Yu and HB Zhou and Y Kan and Y Lin and J Wang and YL Li and Y Liu and YZ Chen and JR Sun and TY Zhao and BG Shen, NATURE COMMUNICATIONS, 15, 1838 (2024). (DOI: 10.1038/s41467-024-46248-1) (abstract)
New modified embedded-atom method interatomic potential to understand deformation behavior in VNbTaTiZr refractory high entropy alloy, MS Nitol and MJ Echeverria and K Dang and MI Baskes and SJ Fensin, COMPUTATIONAL MATERIALS SCIENCE, 237, 112886 (2024). (DOI: 10.1016/j.commatsci.2024.112886) (abstract)
Role of cluster structure on the deformation behavior of Zr58Cu36Al6 metallic glass, KR Lin and PJ Tao and ZY Long and RK Liu and YZ Yang, MATERIALS TODAY COMMUNICATIONS, 38, 108416 (2024). (DOI: 10.1016/j.mtcomm.2024.108416) (abstract)
Deep-Learning Density Functional Perturbation Theory, H Li and ZC Tang and JH Fu and WH Dong and NL Zou and XX Gong and WH Duan and Y Xu, PHYSICAL REVIEW LETTERS, 132, 096401 (2024). (DOI: 10.1103/PhysRevLett.132.096401) (abstract)
Anisotropic temperatures in multi-layered 2D materials, H Zobeiri and JC Zhang and A Karamati and YS Xie and XW Wang, JOURNAL OF APPLIED PHYSICS, 135, 085102 (2024). (DOI: 10.1063/5.0194822) (abstract)
Machine-learned atomic cluster expansion potentials for fast and quantum-accurate thermal simulations of wurtzite AlN, G Yang and YB Liu and L Yang and BY Cao, JOURNAL OF APPLIED PHYSICS, 135, 085105 (2024). (DOI: 10.1063/5.0188905) (abstract)
Exploration of the mechanical properties of carbon-incorporated amorphous silica using a universal neural network potential, H Sakakima and K Ogawa and S Miyazaki and S Izumi, JOURNAL OF APPLIED PHYSICS, 135, 085104 (2024). (DOI: 10.1063/5.0188192) (abstract)
The behavior of 1/2 ⟨111⟩ screw dislocations in W-Mo alloys analyzed through atomistic simulations, LA Heaton and K Chu and AJ Samin, JOURNAL OF APPLIED PHYSICS, 135, 085110 (2024). (DOI: 10.1063/5.0191514) (abstract)
Electric field tunable bandgap in twisted double trilayer graphene, ML Perrin and A Jayaraj and B Ghawri and K Watanabe and T Taniguchi and D Passerone and M Calame and J Zhang, NPJ 2D MATERIALS AND APPLICATIONS, 8, 14 (2024). (DOI: 10.1038/s41699-024-00449-w) (abstract)
Smoother Surfaces Enhance Diffusion of Nanorods in Entangled Polymer Melts, PA Taylor and JL Wang and T Ge and TC O'Connor and GS Grest, MACROMOLECULES, 57, 2482-2489 (2024). (DOI: 10.1021/acs.macromol.3c01826) (abstract)
Liquid-Liquid Crossover in Water Model: Local Structure vs Kinetics of Hydrogen Bonds, AV Mokshin and RV Vlasov, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 2337-2346 (2024). (DOI: 10.1021/acs.jpcb.3c07650) (abstract)
Cs+ conductance in graphene membranes with Ångström-scale pores: the role of pore entrance geometry, E Wagemann and NY Kim and SK Mitra, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26 (2024). (DOI: 10.1039/d4cp00400k) (abstract)
Insights into Molecular Dynamics and Oil Extraction Behavior of the Polymeric Surfactant in a Multilayered Heterogeneous Reservoir, H Zheng and HQ Liu and KJ Tong, ACS OMEGA, 9, 11243-11254 (2024). (DOI: 10.1021/acsomega.3c06390) (abstract)
The adsorption and desorption processes of organic working fluids R1234yf, R134a, R32 in MOF-5 and Co-MOF-74: a molecular simulation study, XP Chen, FRONTIERS IN ENERGY RESEARCH, 12, 1372060 (2024). (DOI: 10.3389/fenrg.2024.1372060) (abstract)
Exploring carbon dioxide generation in combustion of long-flame coal in Huating mining area by using ReaxFF MD, ZG Yan and JF Zeng and Y Xiao and ZP Wang and QW Li and X Lu, CASE STUDIES IN THERMAL ENGINEERING, 55, 104171 (2024). (DOI: 10.1016/j.csite.2024.104171) (abstract)
Fracture toughness of two-dimensional materials dominated by edge energy anisotropy, ML Yu and ZQ Zhao and WL Guo and ZH Zhang, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 186, 105579 (2024). (DOI: 10.1016/j.jmps.2024.105579) (abstract)
Twin spacing and grain size dependent tensile deformation mechanism of a nano-ploycrystalline Ni-based alloy, JJ Chen and YT Ding and YB Gao and BA Wang and RX Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 29, 4306-4316 (2024). (DOI: 10.1016/j.jmrt.2024.02.175) (abstract)
Effects of indentation depth and grain size on scratching behavior of nanograin FCC Fe polycrystalline substrate, ZJ Shi and YG Meng, TRIBOLOGY INTERNATIONAL, 193, 109464 (2024). (DOI: 10.1016/j.triboint.2024.109464) (abstract)
Atomistic modeling of idealized equal channel angular pressing process, A Prakash, JOURNAL OF MATERIALS SCIENCE, 59, 6097-6114 (2024). (DOI: 10.1007/s10853-024-09414-w) (abstract)
Ligand-induced incompatible curvatures control ultrathin nanoplatelet polymorphism and chirality, D Monego and S Dutta and D Grossman and M Krapez and P Bauer and A Hubley and B Mahler and A Widmer-Cooper and B Abécassis, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2316299121 (2024). (DOI: 10.1073/pnas.2316299121) (abstract)
Computer simulation of carbonization and graphitization of coal, C Ugwumadu and R III Olson and NL Smith and K Nepal and Y Al-Majali and J Trembly and DA Drabold, NANOTECHNOLOGY, 35, 095703 (2024). (DOI: 10.1088/1361-6528/ad1058) (abstract)
Robust training of machine learning interatomic potentials with dimensionality reduction and stratified sampling, J Qi and TW Ko and BC Wood and TA Pham and SP Ong, NPJ COMPUTATIONAL MATERIALS, 10, 43 (2024). (DOI: 10.1038/s41524-024-01227-4) (abstract)
Amorphous alloys surpass E/10 strength limit at extreme strain rates, WQ Zhu and Z Li and H Shu and HJ Gao and XD Wei, NATURE COMMUNICATIONS, 15, 1717 (2024). (DOI: 10.1038/s41467-024-45472-z) (abstract)
Temperature-Dependent Structural Breathing of Nanoconfined Ionic Liquids for Tunable Ionic Conductivity, YQ Wang and MY Dong and XS Hao and YG Yan and XS Peng, ACS APPLIED NANO MATERIALS, 7, 4700-4706 (2024). (DOI: 10.1021/acsanm.3c05038) (abstract)
Insights into the mechanical stability of tetrahydrofuran hydrates from experimental, machine learning, and molecular dynamics perspectives, YW Lin and ZY Zhou and ZX Song and Q Shi and YC Hao and YQ Fu and T Li and ZS Zhang and JY Wu, NANOSCALE, 16, 6296-6308 (2024). (DOI: 10.1039/d3nr04940j) (abstract)
Mechanical behaviors of CL-20 under an impact loading: A molecular dynamics study, S Wu and ZJ Lu and LC Bai, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 129, 108733 (2024). (DOI: 10.1016/j.jmgm.2024.108733) (abstract)
Solid-lubrication performance of Ti3C2TX-Effect of tribo-chemistry and exfoliation, A Rosenkranz and B Wang and D Zambrano and J Marqués- Henríquez and JY Aguilar-Hurtado and E Marquis and P Restuccia and BC Wyatt and MC Righi and B Anasori, MATERIALS TODAY NANO, 25, 100464 (2024). (DOI: 10.1016/j.mtnano.2024.100464) (abstract)
Thermal transports of 2D phosphorous carbides by machine learning molecular dynamics simulations, CY Cao and S Cao and YX Zhu and HK Dong and YZ Wang and P Qian, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 224, 125359 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125359) (abstract)
Strain-induced two-dimensional relaxor ferroelectrics in Se-doped PbTe, ZP Gong and JZ Liu and XD Ding and J Sun and JK Deng, PHYSICAL REVIEW B, 109, 054117 (2024). (DOI: 10.1103/PhysRevB.109.054117) (abstract)
Dissipation and recovery in collagen fibrils under cyclic loading: A molecular dynamics study, A Suhail and A Banerjee and R Rajesh, PHYSICAL REVIEW E, 109, 024411 (2024). (DOI: 10.1103/PhysRevE.109.024411) (abstract)
Huge anharmonic effects in delta plutonium, F Bottin and R Bejaud and B Amadon and L Baguet and M Torrent and A Castellano and J Bouchet, PHYSICAL REVIEW B, 109, L060304 (2024). (DOI: 10.1103/PhysRevB.109.L060304) (abstract)
Effect of pinning on shear banding in metallic glasses, Y Liu and ZH Yan and HS Liu and BS Shang and HL Peng, PHYSICAL REVIEW B, 109, 054115 (2024). (DOI: 10.1103/PhysRevB.109.054115) (abstract)
Investigation of fundamental interactions between rare earth elements and a series of carboxylate ligands to enhance separation performance: An experimental and computational approach, CL Tolbert and SS Bamane and GM Pawar and ME Case and CM Hill and RV Fox, SEPARATION AND PURIFICATION TECHNOLOGY, 341, 126867 (2024). (DOI: 10.1016/j.seppur.2024.126867) (abstract)
New Insight into Toughness Enhancement in a Lath Martensitic Steel, A Mirzaei and CD Barrett and X Ma and PD Hodgson and H Beladi, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 55, 1409-1417 (2024). (DOI: 10.1007/s11661-024-07325-8) (abstract)
Atomistic details of grain, crack, and notch effect on the mechanical behavior and fracture mechanisms of monolayer silicon carbide, ASMJ Islam and MS Akbar and MS Islam and C Stampfl and AG Bhuiyan and J Park, MATERIALS CHEMISTRY AND PHYSICS, 316, 129068 (2024). (DOI: 10.1016/j.matchemphys.2024.129068) (abstract)
A molecular dynamics study on the solid-liquid polymer interface: insight into the effect of surface roughness scale and polymer chain length on interfacial thermal resistance, QY Luo and D Surblys and H Matsubara and T Ohara, MOLECULAR PHYSICS, 122 (2024). (DOI: 10.1080/00268976.2024.2321311) (abstract)
Investigation of thermal stress effects during annealing of hafnia-made thin film using molecular dynamics simulations, K Raj and Y Kwon, MICROELECTRONIC ENGINEERING, 288, 112158 (2024). (DOI: 10.1016/j.mee.2024.112158) (abstract)
Tension-compression asymmetry in Ni/Ni3Al interfaces: An atomistic investigation, S Chandra and A Alankar and MK Samal and VM Chavan, MATERIALS LETTERS, 362, 136172 (2024). (DOI: 10.1016/j.matlet.2024.136172) (abstract)
Molecular dynamics simulations of primary cascade damage in FeCoCrNiCu high-entropy alloys, YZ He and WX Shi and C Han and K He and C Liu and Z Chen and P Zhang and CJ Chen and BL Shen, JOURNAL OF ALLOYS AND COMPOUNDS, 983, 173972 (2024). (DOI: 10.1016/j.jallcom.2024.173972) (abstract)
Deep Potential Molecular Dynamics Study of Propane Oxidative Dehydrogenation, ZY Liu and AH Lu and DQ Wang, JOURNAL OF PHYSICAL CHEMISTRY A, 128, 1656-1664 (2024). (DOI: 10.1021/acs.jpca.3c07859) (abstract)
Probing Structural Defects in MOFs Using Water Stability, S Jamdade and ZZ Yu and SE Boulfelfel and XQ Cai and R Thyagarajan and HJ Fang and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 3975-3984 (2024). (DOI: 10.1021/acs.jpcc.3c07497) (abstract)
Reinforced covariance weighted mean of vectors optimizer: insight, diversity, deep analysis and feature selection, BY Xu and AA Heidari and HL Chen, APPLIED INTELLIGENCE, 54, 3351-3402 (2024). (DOI: 10.1007/s10489-023-05261-5) (abstract)
Simulation and experimental evaluation of laser-induced graphene on the cellulose and lignin substrates, A Ghavipanjeh and S Sadeghzadeh, SCIENTIFIC REPORTS, 14, 4475 (2024). (DOI: 10.1038/s41598-024-54982-1) (abstract)
Predictions of Boron Phase Stability Using an Efficient Bayesian Machine Learning Interatomic Potential, H Deng and B Liu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 2419-2427 (2024). (DOI: 10.1021/acs.jpclett.4c00322) (abstract)
Mechanical Behavior of Nanotwinned Cu-Ag Alloys with Solute Atomic Gradient Analysis Under the Influence of Twinning Spacing, YR Zhi and QY Tang and F Zhang and DY Wang, NANO, 19 (2024). (DOI: 10.1142/S1793292024500103) (abstract)
Behavior of localized states in double twisted ABC trilayer graphene, FP Riffo and S Vizcaya and E Menendez-Proupin and JM Florez and L Chico and ES Morell, CARBON, 222, 118952 (2024). (DOI: 10.1016/j.carbon.2024.118952) (abstract)
Study on wear of diamond during scratching SiC using molecular dynamics simulations, JC Rong and PZ Zhu, MATERIALS TODAY COMMUNICATIONS, 38, 108448 (2024). (DOI: 10.1016/j.mtcomm.2024.108448) (abstract)
Atomic irradiation defects induced hardening model in irradiated tungsten based on molecular dynamics and CPFEM, PD Lin and JF Nie and YP Lu and CX Shi and SG Cui and WD Cui and L He, INTERNATIONAL JOURNAL OF PLASTICITY, 174, 103895 (2024). (DOI: 10.1016/j.ijplas.2024.103895) (abstract)
Large-scale atomistic model construction of subbituminous and bituminous coals for solvent extraction simulations with reactive molecular dynamics, P Yoo and GS Jung and MR Ryder and F Vautard and E Cakmak and S Wi and MC Weisenberger and E Lara-Curzio and JP Mathews and S Irle, CARBON, 222, 118939 (2024). (DOI: 10.1016/j.carbon.2024.118939) (abstract)
Tunable Ferroelectric Topological Defects on 2D Topological Surfaces: Complex Strain Engineering Skyrmion-Like Polar Structures in 2D Materials, B Xu and ZP Gong and JR Liu and YF Hong and Y Yang and L Li and YL Liu and JK Deng and JZ Liu, ADVANCED FUNCTIONAL MATERIALS, 34 (2024). (DOI: 10.1002/adfm.202311599) (abstract)
Temperature-Dependent Structure Formation in the Wetting Layer of the Ionic Liquid C2C1ImOTf on Au(111), J Hauner and H Buhlmeyer and J Steffen and S Trzeciak and N Taccardi and P Wasserscheid and D Zahn and A Gorling and J Libuda, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 3894-3906 (2024). (DOI: 10.1021/acs.jpcc.3c06299) (abstract)
Programming Interfacial Porosity and Symmetry with Escherized Colloids, NA Mahynski and VK Shen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 2209-2218 (2024). (DOI: 10.1021/acs.jctc.3c01284) (abstract)
A mean-field theory for predicting single polymer collapse induced by neutral crowders, Q Chaboche and G Campos-Villalobos and G Giunta and M Dijkstra and MC Lagomarsino and VF Scolari, SOFT MATTER, 20, 3271-3282 (2024). (DOI: 10.1039/d3sm01522j) (abstract)
In situ confined synthesis of an interlayer-riveted carbon shell encapsulated PdZnBi alloy as a highly active and durable oxygen reduction reaction catalyst, LY Chang and KL Zhou and WH Si and C Wang and CH Wang and MC Zhang and XX Ke and G Chen and RZ Wang, JOURNAL OF MATERIALS CHEMISTRY A, 12, 8194-8204 (2024). (DOI: 10.1039/d3ta07060c) (abstract)
Boron-containing fullerene-based salts with cyclic carbonate solvents as electrolytes for Li-ion batteries and beyond, P Giri and VS Barath and S Dhurua and S Maity and R Gazi and M Jana, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 9317-9328 (2024). (DOI: 10.1039/d3cp04706g) (abstract)
Twisted-layer boron nitride ceramic with high deformability and strength, YJ Wu and Y Zhang and XY Wang and WT Hu and S Zhao and T Officer and K Luo and K Tong and CC Du and LQ Zhang and BZ Li and ZW Zhuge and ZT Liang and MD Ma and AM Nie and DL Yu and JL He and ZY Liu and B Xu and YB Wang and ZS Zhao and YJ Tian, NATURE, 626 (2024). (DOI: 10.1038/s41586-024-07036-5) (abstract)
Enhancing the seawater desalination performance of multilayer reduced graphene oxide membranes by introducing in-plane nanopores: a molecular dynamics simulation study, Z Alinia and H Akbarzadeh and FM Zonoz and R Tayebee, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 9722-9732 (2024). (DOI: 10.1039/d3cp02967k) (abstract)
The influence of hydrogen and oxygen vacancy concentrations on diffusion coefficients of oxide and hydride ions in reduced barium titanate oxyhydride using molecular dynamics simulation, M Goudarzi and MG Shahraki, PHYSICA B-CONDENSED MATTER, 678, 415784 (2024). (DOI: 10.1016/j.physb.2024.415784) (abstract)
Alternate activation-annihilation of dislocations realizes the plasticity of sapphire during indentation, JY Chen and YZ Qi and DH Liu and ZH Lin and K Tong, MATERIALS & DESIGN, 239, 112772 (2024). (DOI: 10.1016/j.matdes.2024.112772) (abstract)
Effects of four-phonon interaction and vacancy defects on the thermal conductivity of the low-temperature phase of SnSe, P Zhang and D Jin and M Qin and ZH Zhang and Y Liu and ZY Wang and ZH Lu and R Xiong and J Shi, PHYSICAL REVIEW APPLIED, 21, 024043 (2024). (DOI: 10.1103/PhysRevApplied.21.024043) (abstract)
Mechanical behavior of NixTi100-x shape memory alloys with void defects, N Amigo, MATERIALS TODAY COMMUNICATIONS, 38, 108422 (2024). (DOI: 10.1016/j.mtcomm.2024.108422) (abstract)
Improved superelastic stability by nanosegregation via low-temperature aging in Ti-50.9 at.% Ni shape memory alloy, ZH Zhao and JP Lin and Y Xiao and JY Min, SCRIPTA MATERIALIA, 245, 116050 (2024). (DOI: 10.1016/j.scriptamat.2024.116050) (abstract)
Modeling Temperature-Dependent Electron Thermal Diffuse Scattering via Machine-Learned Interatomic Potentials and Path-Integral Molecular Dynamics, DS Kim and MC Xu and JM Lebeau, PHYSICAL REVIEW LETTERS, 132, 086301 (2024). (DOI: 10.1103/PhysRevLett.132.086301) (abstract)
Structural damage and phase stability of cobalt-free FeCrNi medium- entropy alloy under high-fluence ion irradiation, A Fu and B Liu and FS Tan and YK Cao and J Li and B Liu and QH Fang and PK Liaw and Y Liu, APPLIED SURFACE SCIENCE, 657, 159669 (2024). (DOI: 10.1016/j.apsusc.2024.159669) (abstract)
Harmonizing mechanical and thermal properties in Al/SiC superlattices: Ab initio machine-learning-potential study, CJ Yu and JH Jang and KC Ri and SM Kim and CH Pak and RJ Kim, PHYSICAL REVIEW B, 109, 075426 (2024). (DOI: 10.1103/PhysRevB.109.075426) (abstract)
Molecular dynamics simulation of the formation of W-centers in silicon by Ga ion irradiation, C Gennetidis and P Chantrenne and T Wood, PHYSICAL REVIEW B, 109, 075428 (2024). (DOI: 10.1103/PhysRevB.109.075428) (abstract)
Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom, P Srinivasan and D Demuriya and B Grabowski and A Shapeev, NPJ COMPUTATIONAL MATERIALS, 10, 41 (2024). (DOI: 10.1038/s41524-024-01222-9) (abstract)
Stability of the chiral crystal phase and breakdown of the cholesteric phase in mixtures of active-passive chiral rods, J Chattopadhyay and J Mandal and PK Maiti, SOFT MATTER, 20, 2464-2473 (2024). (DOI: 10.1039/d3sm01567j) (abstract)
Development of a bottom-up coarse-grained model for interactions of lipids with TiO2 nanoparticles, M Ivanov and AP Lyubartsev, JOURNAL OF COMPUTATIONAL CHEMISTRY, 45, 1364-1379 (2024). (DOI: 10.1002/jcc.27310) (abstract)
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Effect of Pressure and Surface Wettability on Thermal Resistance across Solid-Liquid Interface in Supercritical Regime, M Dong and JL Xu and Y Wang and GL Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 4024-4037 (2024). (DOI: 10.1021/acs.jpcc.3c07909) (abstract)
Challenges in molecular dynamics simulations of heat exchange statistics, JJ Wang and M Gerry and D Segal, JOURNAL OF CHEMICAL PHYSICS, 160, 074111 (2024). (DOI: 10.1063/5.0187357) (abstract)
Cross-Linked Gold Nanoparticle Assemblies: What Can We Learn from Single Flat Interfaces?, K Schaefer and CY Liu and A Meyer and H Schlicke and T Vossmeyer and C Herrmann, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 3994-4008 (2024). (DOI: 10.1021/acs.jpcc.3c07646) (abstract)
Classifying the age of a glass based on structural properties: A machine learning approach, G Janzen and C Smit and S Visbeek and VE Debets and CJ Luo and C Storm and S Ciarella and LMC Janssen, PHYSICAL REVIEW MATERIALS, 8, 025602 (2024). (DOI: 10.1103/PhysRevMaterials.8.025602) (abstract)
Exploring mechanochemistry of pharmaceutical cocrystals: effect of incident angle on molecular mixing during simulated indentations of two organic solids, M Ferguson and T Friscic, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 9940-9947 (2024). (DOI: 10.1039/d3cp05475f) (abstract)
Understanding melting of Ti crystals with spherical voids from molecular dynamics simulations, MP Hazarika and SN Chakraborty, JOURNAL OF APPLIED PHYSICS, 135, 075101 (2024). (DOI: 10.1063/5.0186850) (abstract)
Exploring poly-crystallization in semiconductors through assumption- less growth simulations: CdTe/CdS case study, S Abdullah and XW Zhou and R Aguirre and D Zubia, JOURNAL OF APPLIED PHYSICS, 135, 075702 (2024). (DOI: 10.1063/5.0188765) (abstract)
Molecular dynamics study on the effect of surface ionization on the interfacial heat transfer between silica and water, HY Sun and D Surblys and SK Cheng and T Ohara, APPLIED THERMAL ENGINEERING, 244, 122762 (2024). (DOI: 10.1016/j.applthermaleng.2024.122762) (abstract)
Nanostructure and damage characterisation of bitumen under a low cycle strain-controlled fatigue load based on molecular simulations and rheological measurements, YM Gao and XY Liu and SS Ren and EI Assaf and PF Liu and YQ Zhang, COMPOSITES PART B-ENGINEERING, 275, 111326 (2024). (DOI: 10.1016/j.compositesb.2024.111326) (abstract)
The impact of stoichiometry on the initial steps of crystal formation: Stability and lifetime of charged triple-ion complexes, JA Koskamp and SYMH Seepma and VFD Peters and D Toroz and D Di Tommaso and M Wolthers, CHEMISTRY-A EUROPEAN JOURNAL, 30, e202303860 (2024). (DOI: 10.1002/chem.202303860) (abstract)
Adsorption variations on the Ni(111) surface: electron density diversity from oxygen-containing functional groups, CW Liu and CT Wen and ZK Zhang and YX Chen and HC Yang and JH Li and C Lian and HL Liu, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 9, 477-489 (2024). (DOI: 10.1039/d3me00168g) (abstract)
Design of saccharide based organic binder for low-grade iron ore pelletization using atomistic simulations and machine learning methods, D Srivastava and B Saha and N Patra, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 129, 108730 (2024). (DOI: 10.1016/j.jmgm.2024.108730) (abstract)
A computational chemistry study on the evolution of oxygen functional groups during char burnout, Ö Yönder and G Schmitz and R Schmid and B Schnieder and C Hättig, FUEL, 365, 131217 (2024). (DOI: 10.1016/j.fuel.2024.131217) (abstract)
Revealing the interfacial and interior effects on transport behaviors of fluids through ultra-thin covalent organic framework nanosheets, Y Song and CQ Hu and C Li, CHEMICAL PHYSICS, 580, 112236 (2024). (DOI: 10.1016/j.chemphys.2024.112236) (abstract)
Towards H2 production from water and ethanol interactions on hydrated TiO2(101): Insights from ReaxFF molecular dynamics, H Jabraoui and MD Rouhani and C Rossi and A Esteve, APPLIED SURFACE SCIENCE, 656, 159692 (2024). (DOI: 10.1016/j.apsusc.2024.159692) (abstract)
Diffuse electron scattering reveals kinetic frustration as origin of order in CoCrNi medium entropy alloy, DL Foley and AK Barnett and Y Rakita and A Perez and PP Das and S Nicolopoulos and DE Spearot and IJ Beyerlein and ML Falk and ML Taheri, ACTA MATERIALIA, 268, 119753 (2024). (DOI: 10.1016/j.actamat.2024.119753) (abstract)
Mixed Stochastic-Deterministic Approach for Many-Body Perturbation Theory Calculations, AR Altman and S Kundu and FH da Jornada, PHYSICAL REVIEW LETTERS, 132, 086401 (2024). (DOI: 10.1103/PhysRevLett.132.086401) (abstract)
Capturing CO2 using novel nonaqueous biphasic solvent TMEDA/MEA/ DMSO: Absorption and phase splitting mechanism, LJ Jin and XY Hou and LX Zhan and SZ Xie and LA Gu and HQ Yang and X Wang and XF Qian and JC Shen and LJ Yang, CHEMICAL ENGINEERING JOURNAL, 484, 149293 (2024). (DOI: 10.1016/j.cej.2024.149293) (abstract)
Topology and evolution of dislocation structures mediated by glissile reactions in face-centered cubic metals, FL Wang and JJ Guo and D Weygand and FH Wang and TJ Rupert and DK Chen and DS Gianola, ACTA MATERIALIA, 268, 119748 (2024). (DOI: 10.1016/j.actamat.2024.119748) (abstract)
Complex phase diagram and supercritical matter, XY Ouyang and QJ Ye and XZ Li, PHYSICAL REVIEW E, 109, 024118 (2024). (DOI: 10.1103/PhysRevE.109.024118) (abstract)
Sampling-free computation of finite temperature material properties in isochoric and isobaric ensembles using the mean-field anharmonic bond model, R Dsouza and M Poul and L Huber and TD Swinburne and J Neugebauer, PHYSICAL REVIEW B, 109, 064108 (2024). (DOI: 10.1103/PhysRevB.109.064108) (abstract)
Suppressing Zn pulverization with three- dimensional inert- cation diversion dam for long- life Zn metal batteries, XL Liao and S Chen and JL Chen and YZ Li and W Wang and TT Lu and Z Chen and LX Cao and YX Wang and R Huang and XT Sun and RY Lv and H Wang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, 2317796121 (2024). (DOI: 10.1073/pnas.2317796121) (abstract)
Bidispersity Improves the Toughness and Impact Resistance of Star- Polymer Thin Films, U Gürel and S Keten and A Giuntoli, ACS MACRO LETTERS, 13, 302-307 (2024). (DOI: 10.1021/acsmacrolett.3c00671) (abstract)
Effects of using nanofluids on thermal performance and mass transfer in a micro-flat plate heat pipe, G Ahmadi and A Jahangiri and M Ameri and D Toghraie, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 149, 3735-3757 (2024). (DOI: 10.1007/s10973-024-12898-y) (abstract)
Solvation Structure of Methanol-in-Salt Electrolyte Revealed by Small- Angle X-ray Scattering and Simulations, X Lyu and HM Wang and XY Liu and LL He and C Do and S Seifert and RE Winans and L Cheng and T Li, ACS NANO, 18, 7037-7045 (2024). (DOI: 10.1021/acsnano.3c10469) (abstract)
Design of multicomponent argyrodite based on a mixed oxidation state as promising solid-state electrolyte using moment tensor potentials, JW Lee and JH Kim and JS Kim and YJ Jang and SH Choi and SH Choi and SM Cho and YG Kim and SU Lee, JOURNAL OF MATERIALS CHEMISTRY A, 12, 7272-7278 (2024). (DOI: 10.1039/d4ta00361f) (abstract)
Dissipative Particle Dynamics Simulation for Reaction-Induced Phase Separation of Thermoset/Thermoplastic Blends, Y Kawagoe and G Kikugawa and K Shirasu and Y Kinugawa and T Okabe, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 2018-2027 (2024). (DOI: 10.1021/acs.jpcb.3c07756) (abstract)
Molecular Insights into the Influence of Ions on the Water Structure. I. Alkali Metal Ions in Solution, R Savoj and H Agnew and RH Zhou and F Paesani, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 1953-1962 (2024). (DOI: 10.1021/acs.jpcb.3c08150) (abstract)
Electron-ion temperature relaxation in nonideal plasmas: High accuracy classical molecular dynamics simulations, YS Lavrinenko and IV Morozov and IA Valuev, CONTRIBUTIONS TO PLASMA PHYSICS, 64 (2024). (DOI: 10.1002/ctpp.202300158) (abstract)
Recovery mechanisms of shale oil by CO2 injection in organic and inorganic nanopores from molecular perspective, W Zhang and C Dai and ZQ Chen and YF He and S Wang, JOURNAL OF MOLECULAR LIQUIDS, 398, 124276 (2024). (DOI: 10.1016/j.molliq.2024.124276) (abstract)
High-performance room temperature NH3 sensor based on zigzag morphology TiO2 nanorods, JH Dai and YW Yang and K Ou and WT Zhang and YL Tang and YX Ni and YD Xia and HY Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 983, 173807 (2024). (DOI: 10.1016/j.jallcom.2024.173807) (abstract)
Anomalous tension-compression asymmetry in amorphous silicon: insights from atomistic simulations and elastoplastic constitutive modeling, B Ding and L Hu and Y Gao and YL Chen and XY Li, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 186, 105575 (2024). (DOI: 10.1016/j.jmps.2024.105575) (abstract)
Insight into miscibility mechanism of multiple components crude oil in CO2/CH4 by molecular dynamic simulation, YG Yan and ZH Jia and XF Geng and D Liang and XS Hao and ZM Yang and B Ding, JOURNAL OF MOLECULAR LIQUIDS, 398, 124283 (2024). (DOI: 10.1016/j.molliq.2024.124283) (abstract)
Relay electrocatalysis with bimetallic sites for highly efficient oxidation in multiple cascade reaction, ZF Zhao and MK Zhu and MN Qu and XY Luo and QQ Hu and XY Shen and WB Zheng and Y Jia and Q Sun and J Chen and HJ Zheng, CHEMICAL ENGINEERING JOURNAL, 484, 149768 (2024). (DOI: 10.1016/j.cej.2024.149768) (abstract)
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Simulation of adsorption behavior for various functionalized graphene nanosheets containing alkyl chain/polymer nanocomposites using ReaxFF, G Pishehvarz and J Azamat, DIAMOND AND RELATED MATERIALS, 143, 110921 (2024). (DOI: 10.1016/j.diamond.2024.110921) (abstract)
Molecular dynamics simulation of Cr-O-C discrete nuclei to reduce the binding force of nanocrystalline Cu/Ni complexes, ZC Hu and G Yang and J Chen, JOURNAL OF MATERIALS SCIENCE, 59, 3531-3543 (2024). (DOI: 10.1007/s10853-024-09433-7) (abstract)
Abnormal condensation of water vapour at ambient temperature, CC Guo and K Yang and HR Qin and Y Zhu and M Chen and YJ Lü, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 8784-8793 (2024). (DOI: 10.1039/d3cp05628g) (abstract)
Investigation of the influence of aluminum surficial water on aluminum- plastic hybrids through a combined experimental and simulation approach, SJ Zhao and CT Chen and H Liang and SH Wang and F Kimura and Y Kajihara, APPLIED SURFACE SCIENCE, 656, 159694 (2024). (DOI: 10.1016/j.apsusc.2024.159694) (abstract)
Architectural design of anode materials for superior alkali-ion (Li/Na/K) batteries storage, A Ghahari and H Raissi, SCIENTIFIC REPORTS, 14, 3959 (2024). (DOI: 10.1038/s41598-024-54214-6) (abstract)
Spectroscopic and theoretical analyses of the reaction of SrO in molten chloride and fluoride salts, D Kang and C Kwon and W Yang and S Yoon and Y Lee and JTM Amphlett and SE Bae and S Kim and S Choi, JOURNAL OF NUCLEAR MATERIALS, 592, 154962 (2024). (DOI: 10.1016/j.jnucmat.2024.154962) (abstract)
Mechanical behavior of nanocircular plates under coupled surface and nonlocal effects by using molecular dynamics simulations, FX Tang and SY He and SA Shi and F Dong and XH Xiao and S Liu, PHYSICS LETTERS A, 500, 129380 (2024). (DOI: 10.1016/j.physleta.2024.129380) (abstract)
New three-dimensional orthorhombic graphene structures and their elastic properties, M Li and ML Li and FW Zheng, PHYSICA B-CONDENSED MATTER, 678, 415753 (2024). (DOI: 10.1016/j.physb.2024.415753) (abstract)
The irradiation resistance and mechanical properties of the high- entropy zirconate pyrochlore (La0.2Nd0.2Sm0.2Eu0.2Gd0.2)2Zr2O7, ZZ Wang and LF Zhou and CG Liu and YH Li, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 549, 165285 (2024). (DOI: 10.1016/j.nimb.2024.165285) (abstract)
Suppression mechanism of diamond tool wear by graphene nanofluid in micro-milling of TC4 alloy: A study combining experimental and molecular dynamics, HF Wang and QS Bai and SD Chen and YH Dou and WM Guo and TT Wang and JD Zhang, JOURNAL OF MANUFACTURING PROCESSES, 115, 310-322 (2024). (DOI: 10.1016/j.jmapro.2024.02.007) (abstract)
Data-Driven Strategies for Accelerated Structural Exploration of High- Performance 2D Carbon-Based Seawater Desalination Membranes, YT Niu and T Xu and K Meng and XH Li and Y Wei and YN Zhang and XH Yu and J Rong, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 18 (2024). (DOI: 10.1002/pssr.202300403) (abstract)
Dual Substrate Effect of Silicon Substrate on Thermal Transport Characteristic of (14,14,14)-Graphyne: Transformation from Conventional Suppressing Role to Abnormal Promoting Role, YF Gao and ZY Zhang and XL Zhang and YG Zhou and DW Tang, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 18 (2024). (DOI: 10.1002/pssr.202400003) (abstract)
Formation of hollow silver nanoparticles under irradiation with ultrashort laser pulses, F Sánchez-Pérez and O Borrell-Grueiro and A Casasnovas-Melián and DJ Ramos-Ramos and A Guerrero-Martínez and L Bañares and A Prada and FJ Valencia and J Kohanoff and ML Crespillo and J Olivares and A Rivera and O Peña-Rodríguez, NANOPHOTONICS, 13, 1149-1157 (2024). (DOI: 10.1515/nanoph-2023-0881) (abstract)
Mechanical and Viscoelastic Properties of Stacked and Grafted Graphene/Graphene Oxide-Polyethylene Nanocomposites: A Coarse-Grained Molecular Dynamics Study, PP Singh and R Ranganathan, ACS OMEGA, 9, 9063-9075 (2024). (DOI: 10.1021/acsomega.3c07690) (abstract)
Friction Properties of Journal-bearing-like Conformal Contacts in Microgravity Environment, SJ Wan and B Han and L He and RT Tong and JY Wang and BB Qiang and MH Zhou, MICROGRAVITY SCIENCE AND TECHNOLOGY, 36, 12 (2024). (DOI: 10.1007/s12217-024-10096-x) (abstract)
Molecular dynamics simulation on the mechanical properties of Zr-Cu metallic nanoglasses with heterogeneous chemical compositions, T Li and NN Li and B Kuang and GP Zheng, FRONTIERS IN MATERIALS, 11, 1355522 (2024). (DOI: 10.3389/fmats.2024.1355522) (abstract)
Rejuvenation as the origin of planar defects in the CrCoNi medium entropy alloy, Y Yang and S Yin and Q Yu and YX Zhu and J Ding and RP Zhang and C Ophus and M Asta and RO Ritchie and AM Minor, NATURE COMMUNICATIONS, 15, 1402 (2024). (DOI: 10.1038/s41467-024-45696-z) (abstract)
Thermal Conductivity of Bottle-Brush Polymers, MK Maurya and T Laschuetza and MK Singh and D Mukherji, LANGMUIR, 40, 4392-4400 (2024). (DOI: 10.1021/acs.langmuir.3c03715) (abstract)
Ultrastretchable Helical Carbon Nanotube-Woven Film, YN Sang and YS Zhao and WZ Hao and LL Miao and JX Li and GX Zhao and JJ Li and C Sui and XD He and C Wang, ACS APPLIED MATERIALS & INTERFACES, 16, 10475-10484 (2024). (DOI: 10.1021/acsami.3c15718) (abstract)
Molecular Characterization of Mesoporous Silica (Un)loading by Gemcitabine and Ibuprofen - An Interplay of Salt-Bridges and Hydrogen Bonds, A Aziz and M Macht and B Becit and D Zahn, JOURNAL OF PHARMACEUTICAL SCIENCES, 113, 785-790 (2024). (DOI: 10.1016/j.xphs.2023.12.002) (abstract)
Role of chemical short-range order in friction and wear behaviors in medium-entropy alloy CoCrNi, HC Xie and R Zhao and ZC Ma and W Zhang and HW Zhao and LQ Ren, TRIBOLOGY INTERNATIONAL, 193, 109392 (2024). (DOI: 10.1016/j.triboint.2024.109392) (abstract)
Deformation-induced structural multiplicity of tilt boundaries facilitating the formation of two-dimensional interfacial superstructures, XD Ma and HB Xie and SS Li and WT Jia and YP Ren and GW Qin, INTERNATIONAL JOURNAL OF PLASTICITY, 174, 103910 (2024). (DOI: 10.1016/j.ijplas.2024.103910) (abstract)
Simulation and analysis of the local atomic structure for melting behavior in metals, XW Wang and MX Yang and BH Cao and XQ Gai and YB Sun and FB Tian and L Li, PHYSICA B-CONDENSED MATTER, 678, 415747 (2024). (DOI: 10.1016/j.physb.2024.415747) (abstract)
Automated identification and tracking of deformation twin structures in molecular dynamics simulations, HJ Ehrich and A Dollmann and PG Grützmacher and C Gachot and SJ Eder, COMPUTATIONAL MATERIALS SCIENCE, 236, 112878 (2024). (DOI: 10.1016/j.commatsci.2024.112878) (abstract)
Influence of polymer support on gas transport in ultrathin zeolite membranes, CC Zuluaga-Bedoya and RC Dutta and GM Monsalve-Bravo and SK Bhatia, JOURNAL OF MEMBRANE SCIENCE, 697, 122510 (2024). (DOI: 10.1016/j.memsci.2024.122510) (abstract)
Strengthening of carbon nanotube fiber using ecofriendly triblock copolymer and newly designed characterization via low-frequency noise, SB Eo and J Lee and J Choi and H Son and JW Lee and SS Kim and MW Lee and JY Hwang and J Kim and DY Jeon and SY Moon, CARBON, 221, 118894 (2024). (DOI: 10.1016/j.carbon.2024.118894) (abstract)
Inorganic siloxane-modified nanosheet-assembled MnOx hollow sphere catalyst for VOC removal from coal-fired flue gas: Enhanced water resistance and Activity, T Huang and YY Ge and X Zhang and BX Shen and F Shen, CHEMICAL ENGINEERING JOURNAL, 484, 149638 (2024). (DOI: 10.1016/j.cej.2024.149638) (abstract)
Water-induced strong isotropic MXene-bridged graphene sheets for electrochemical energy storage, J Yang and MZ Li and SL Fang and YL Wang and HY He and CL Wang and ZJ Zhang and BC Yuan and L Jiang and RH Baughman and QF Cheng, SCIENCE, 383, 771-777 (2024). (DOI: 10.1126/science.adj3549) (abstract)
Multivalent Salt-Induced Self-Assembly of Amphiphilic Polyelectrolytes of Different Charge Fractions: A Coarse-Grained Molecular Dynamics Simulation Study, A Chauhan and S Chaudhury, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 2037-2044 (2024). (DOI: 10.1021/acs.jpcb.3c07886) (abstract)
Structural and Spectroscopic Properties of Butanediol-Modified Boehmite Materials, JA Greathouse and PF Weck and NS Bell and JN Kruichak and EN Matteo, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 3533-3542 (2024). (DOI: 10.1021/acs.jpcc.3c07838) (abstract)
Tunable Thermal Conductivity of Sustainable Geopolymers by the Si/Al Ratio and Moisture Content: Insights from Atomistic Simulations, WK Liu and SH Ju, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 2972-2984 (2024). (DOI: 10.1021/acs.jpcb.3c07445) (abstract)
Pressure Anisotropy in Polymer Brushes and Its Effects on Wetting, LB Veldscholte and JH Snoeijer and WK den Otter and S de Beer, LANGMUIR, 40, 4401-4409 (2024). (DOI: 10.1021/acs.langmuir.3c03727) (abstract)
Experimental and Simulation Insights into the Thermophysical Properties of Dibutyl Ether Mixed with n-Heptane and n-Octane, S Verma and S Kim and M Rani and Y Lee and S Maken, KOREAN JOURNAL OF CHEMICAL ENGINEERING, 41, 1197-1208 (2024). (DOI: 10.1007/s11814-024-00096-3) (abstract)
Mixing mechanisms of lead nanoparticles with mineral particles: implication of atmospheric transportation of lead, YP Ji and QJ Shi and BC Zhao and ZQ Wu and JX Wang and WN Zhang and JY Chen and YM Ji and TC An, ENVIRONMENTAL SCIENCE-NANO, 11, 1452-1461 (2024). (DOI: 10.1039/d3en00805c) (abstract)
Electrified fracture of nanotube films, JB Bian and SJ Wang and ZK Yu and Z Zhang and ZP Xu, PHYSICAL REVIEW MATERIALS, 8, 026001 (2024). (DOI: 10.1103/PhysRevMaterials.8.026001) (abstract)
A novel myocarditis detection combining deep reinforcement learning and an improved differential evolution algorithm, J Yang and T Sadiq and JL Xiong and M Awais and UA Bhatti and R Alizadehsani and JM Gorriz, CAAI TRANSACTIONS ON INTELLIGENCE TECHNOLOGY, 9, 1347-1360 (2024). (DOI: 10.1049/cit2.12289) (abstract)
Surface topography controls bubble nucleation at rough water/silicon interfaces for different initial wetting states, K Zhang and JS Yang and XL Huai, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 224, 125323 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125323) (abstract)
On the deformation mechanism and dislocations evolution in monocrystalline silicon under ramp nanoscratching, Z Li and YF Li and LC Zhang, TRIBOLOGY INTERNATIONAL, 193, 109395 (2024). (DOI: 10.1016/j.triboint.2024.109395) (abstract)
Driving mechanisms of quartz wettability alteration under in-situ H2 geo-storage conditions: Role of organic ligands and surface morphology, RY Zheng and TC Germann and LL Huang and M Mehana, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 59, 1388-1398 (2024). (DOI: 10.1016/j.ijhydene.2024.02.158) (abstract)
Electrical percolation networks of MWCNT/Graphene/Polyaniline nanocomposites with enhanced electromagnetic interference shielding efficiency, ZX Xie and HY Chen and MY Xie and DD Zhang and HC Zhao and WD Chen, APPLIED SURFACE SCIENCE, 655, 159613 (2024). (DOI: 10.1016/j.apsusc.2024.159613) (abstract)
Revealing grain boundary kinetics in three-dimensional space, YB Chen and J Han and HL Deng and G Cao and Z Zhang and Q Zhu and HF Zhou and DJ Srolovitz and JW Wang, ACTA MATERIALIA, 268, 119717 (2024). (DOI: 10.1016/j.actamat.2024.119717) (abstract)
Critical assessment of hydrogen pipe diffusion at dislocations in metals, X Zhou and PF Ou and N Mousseau and J Song, ACTA MATERIALIA, 268, 119758 (2024). (DOI: 10.1016/j.actamat.2024.119758) (abstract)
Assessing emergence risk of double-resistant and triple-resistant genotypes of Plasmodium falciparum, EZ Li and TD Nguyen and TNA Tran and RJ Zupko and MF Boni, NATURE COMMUNICATIONS, 15, 1390 (2024). (DOI: 10.1038/s41467-024-45547-x) (abstract)
Formation of large loop-hydrogen complexes and related effects on mechanical properties of Zirconium investigated with molecular dynamics method, W Ma and M Yu and W Setyawan and Y Dong and Y Liu and N Gao and X Wang, MATERIALS TODAY COMMUNICATIONS, 38, 108362 (2024). (DOI: 10.1016/j.mtcomm.2024.108362) (abstract)
Effect of Al related chemical short-range order on the irradiation resistance of Al0.5CoCrFeNi multi-principal element alloy: A molecular dynamics simulation, GL Li and LJ Yuan and J Li and M Zhang and D Li, MATERIALS TODAY COMMUNICATIONS, 38, 108302 (2024). (DOI: 10.1016/j.mtcomm.2024.108302) (abstract)
Molecular dynamics simulation study of water structure and dynamics on the gold electrode surface with adsorbed 4-mercaptobenzonitrile, K Kwac and N Yang and MJ Ryan and MT Zanni and M Cho, JOURNAL OF CHEMICAL PHYSICS, 160, 064701 (2024). (DOI: 10.1063/5.0189122) (abstract)
Discrete network models of endothelial cells and their interactions with the substrate, R Jakob and B Britt and C Giampietro and E Mazza and AE Ehret, BIOMECHANICS AND MODELING IN MECHANOBIOLOGY, 23, 941-957 (2024). (DOI: 10.1007/s10237-023-01815-1) (abstract)
A bond swap algorithm for simulating dynamically crosslinked polymers, PL Rao and XY Xia and R Ni, JOURNAL OF CHEMICAL PHYSICS, 160, 061102 (2024). (DOI: 10.1063/5.0186553) (abstract)
Photomodulated phase-separation kinetics in block copolymer melts: a DPD simulation study, A Chauhan and AK Singh and A Singh, MOLECULAR SIMULATION, 50, 394-403 (2024). (DOI: 10.1080/08927022.2024.2316819) (abstract)
PySAGES: flexible, advanced sampling methods accelerated with GPUs, PFZ Rico and L Schneider and GR Pérez-Lemus and R Alessandri and S Dasetty and TD Nguyen and CA Menéndez and YH Wu and YZ Jin and YN Xu and S Varner and JA Parker and AL Ferguson and JK Whitmer and JJ de Pablo, NPJ COMPUTATIONAL MATERIALS, 10, 35 (2024). (DOI: 10.1038/s41524-023-01189-z) (abstract)
A generative artificial intelligence framework based on a molecular diffusion model for the design of metal-organic frameworks for carbon capture, H Park and XL Yan and RJ Zhu and EA Huerta and S Chaudhuri and D Cooper and I Foster and E Tajkhorshid, COMMUNICATIONS CHEMISTRY, 7, 21 (2024). (DOI: 10.1038/s42004-023-01090-2) (abstract)
Study on the Influence of Loading Rate on the Cascade Characteristics of Nanofluidic Systems, YF Zhang and SL Liu and HJ Xiao and PB Zhang and YH Dou, ENERGY & FUELS, 38, 3927-3936 (2024). (DOI: 10.1021/acs.energyfuels.3c04280) (abstract)
New Mechanistic Insights into CO2/CO Electroreduction to Acetate by Combining Computations and Experiments, XW Bai and M He and YF Xu and BJ Xu and Q Lu and JL Wang and CY Ling, ACS CATALYSIS, 14, 3171-3180 (2024). (DOI: 10.1021/acscatal.3c05825) (abstract)
Electrical Chain Rearrangement: What Happens When Polymers in Brushes Have a Charge Gradient?, LA Smook and S de Beer, LANGMUIR, 40, 4142-4151 (2024). (DOI: 10.1021/acs.langmuir.3c03127) (abstract)
Dynamics of Energy Transfer between Nanoscale Aluminum/Aluminum Oxide Particles and Nitrogen Gas in the Noncontinuum Regime, J Thoudam and IJ Bayad and DS Sundaram, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 3497-3513 (2024). (DOI: 10.1021/acs.jpcc.3c07034) (abstract)
Graphene-Induced Surface Stiffening of Copper Studied by Nanoindentation, J Yaacoub and M Surana and G Ananthakrishnan and H Johnson and S Tawfick, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 3449-3459 (2024). (DOI: 10.1021/acs.jpcc.3c04029) (abstract)
Symmetry constraints on the orientation dependence of high-order elastic constants for the hexagonal boron nitride monolayer, DJ Yang and P Wei and JW Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 8228-8236 (2024). (DOI: 10.1039/d4cp00231h) (abstract)
Photo-excited charge transfer from adamantane to electronic bound states in water, XF Wang and P Krause and T Kirschbaum and K Palczynski and J Dzubiella and A Bande, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 8158-8176 (2024). (DOI: 10.1039/d3cp04602h) (abstract)
Unveiling the multicomponent phase separation through molecular dynamics simulation and graph theory, ZS Yan and YQ Ma and HM Ding, JOURNAL OF CHEMICAL PHYSICS, 160, 064907 (2024). (DOI: 10.1063/5.0192529) (abstract)
Development of anisotropic force fields for homopolymer melts at the mesoscale, RLN Mbitou and A Dequidt and F Goujon and B Latour and J Devémy and N Martzel and P Hauret and P Malfreyt, JOURNAL OF CHEMICAL PHYSICS, 160, 064910 (2024). (DOI: 10.1063/5.0187040) (abstract)
Theory and modeling of molecular modes in the NMR relaxation of fluids, TJP dos Santos and B Orcan-Ekmekci and WG Chapman and PM Singer and DN Asthagiri, JOURNAL OF CHEMICAL PHYSICS, 160, 064108 (2024). (DOI: 10.1063/5.0180040) (abstract)
Ripples in the bottom of the potential energy landscape of metallic glass, L Zella and J Moon and T Egami, NATURE COMMUNICATIONS, 15, 1358 (2024). (DOI: 10.1038/s41467-024-45640-1) (abstract)
Atomistic simulations of nuclear fuel UO2 with machine learning interatomic potentials, ET Dubois and J Tranchida and J Bouchet and JB Maillet, PHYSICAL REVIEW MATERIALS, 8, 025402 (2024). (DOI: 10.1103/PhysRevMaterials.8.025402) (abstract)
Viscoelasticity and self-healing property of dynamic covalent polymers: A molecular dynamics simulation, YM Wang and Y Zhang and L Su and SK Hu and P Xiang and XY Zhao and L Liu and LQ Zhang and YY Gao, POLYMER, 295, 126775 (2024). (DOI: 10.1016/j.polymer.2024.126775) (abstract)
Investigation of the effect of off-stoichiometric composition on oxygen transport in layered perovskite materials for SOFC cathode, SH Woo and HJ Yang and Y Kim, MATERIALS LETTERS, 361, 136114 (2024). (DOI: 10.1016/j.matlet.2024.136114) (abstract)
Atomic cluster dynamics causes intermittent aging of metallic glasses, ZQ Wang and B Riechers and PM Derlet and R Maass, ACTA MATERIALIA, 267, 119730 (2024). (DOI: 10.1016/j.actamat.2024.119730) (abstract)
Water nanofilm boiling on a copper surface in the presence of dissolved air, W Situ and HA Zambrano and JH Walther, APPLIED THERMAL ENGINEERING, 244, 122697 (2024). (DOI: 10.1016/j.applthermaleng.2024.122697) (abstract)
Pore-penetration enabled ultrahigh interfacial thermal conductance between polyethylene and carbon honeycomb, B Liu and LB Yang and LY Feng and RH Zhou and QH Fang, COMPUTATIONAL MATERIALS SCIENCE, 236, 112864 (2024). (DOI: 10.1016/j.commatsci.2024.112864) (abstract)
Multifidelity Gaussian Processes for Predicting Shear Viscosity over Wide Ranges of Liquid State Points Based on Molecular Dynamics Simulations, M Fleck and J Gross and N Hansen, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 63, 3755-3765 (2024). (DOI: 10.1021/acs.iecr.3c03931) (abstract)
Dynamics of dislocation dipoles in graphene at high temperatures, LK Galiakhmetova and LR Safina and RT Murzaev and JA Baimova, DIAMOND AND RELATED MATERIALS, 143, 110896 (2024). (DOI: 10.1016/j.diamond.2024.110896) (abstract)
Mechanical resistance behind fiber-reinforced polymer pile: Role of clay minerals, JH Wan and A Zaoui, COMPUTERS AND GEOTECHNICS, 168, 106158 (2024). (DOI: 10.1016/j.compgeo.2024.106158) (abstract)
Establishing Pinhole Deposition Mode of Zn via Scalable Monolayer Graphene Film, YH Zou and YZ Wu and WZ Wei and CP Qiao and MY Lu and YW Su and WY Guo and XZ Yang and YQ Song and M Tian and SX Dou and ZF Liu and JY Sun, ADVANCED MATERIALS, 36 (2024). (DOI: 10.1002/adma.202313775) (abstract)
The role of monomer geometry on the properties of polyolefins: A numerical study, F Vargas-Lara and C Lopez-Barron and G Rodriguez, JOURNAL OF POLYMER SCIENCE, 62, 1988-1997 (2024). (DOI: 10.1002/pol.20230818) (abstract)
Particle-based model of liquid crystal skyrmion dynamics, AW Teixeira and M Tasinkevych and CS Dias, SOFT MATTER, 20, 2088-2099 (2024). (DOI: 10.1039/d3sm01422c) (abstract)
Kinetic trapping of nanoparticles by solvent-induced interactions, T Singletary and G Drazer and AC Marschilok and ES Takeuchi and KJ Takeuchi and CE Colosqui, NANOSCALE, 16, 5374-5382 (2024). (DOI: 10.1039/d3nr06469g) (abstract)
Direct Visualization of Laser-Induced Coalescence and Alloying of Au into Ag Nanowires, T Isik and S Kundu and S Jiang and XH Xu and V Ortalan, ACS APPLIED NANO MATERIALS, 7, 4111-4119 (2024). (DOI: 10.1021/acsanm.3c05687) (abstract)
Anisotropic Deformation in a Polymer Slab Subjected to Fluid Adsorption, LJ Hua and A Shomali and C Zhang and B Coasne and D Derome and J Carmeliet, LANGMUIR, 40, 4382-4391 (2024). (DOI: 10.1021/acs.langmuir.3c03677) (abstract)
Clustering Effects on the Structure of Ionomer Solutions: A Combined SANS and Simulations Study, C Kosgallana and M Senanayake and SS Mohottalalage and S Wijesinghe and LL He and GS Grest and D Perahia, MACROMOLECULES, 57, 1688-1698 (2024). (DOI: 10.1021/acs.macromol.3c01646) (abstract)
Exploring Thermoset Fracture with a Quantum Chemically Accurate Model of Bond Scission, Z Yu and NE Jackson, MACROMOLECULES, 57, 1414-1425 (2024). (DOI: 10.1021/acs.macromol.3c02549) (abstract)
Confinement-induced clustering of H2 and CO2 gas molecules in hydrated nanopores, A Choudhary and TA Ho, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26 (2024). (DOI: 10.1039/d3cp06024a) (abstract)
Enhanced cisplatin chemotherapy sensitivity by self-assembled nanoparticles with Olaparib, T Zhang and X Li and L Wu and Y Su and JP Yang and XY Zhu and GL Li, FRONTIERS IN BIOENGINEERING AND BIOTECHNOLOGY, 12, 1364975 (2024). (DOI: 10.3389/fbioe.2024.1364975) (abstract)
Nanoscale Hierarchical Structures Formed by Sequence-Defined Polycations and Homopolyanions for High Salt-Tolerance Adhesives, QH Chang and J Jiang, MACROMOLECULES, 57, 1859-1867 (2024). (DOI: 10.1021/acs.macromol.3c02596) (abstract)
All-atom molecular dynamics simulations of nematic liquid crystal elastomers, N Mahardika and T Raistrick and LA Mihai and HR Wang, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 291, 112717 (2024). (DOI: 10.1016/j.ijsolstr.2024.112717) (abstract)
Physical insight into interactions of interstitial loops and dislocation lines in austenitic high entropy alloys: atomic-scale modelling, A Daramola and A Fraczkiewicz and G Bonny and G Adjanor and G Monnet and C Domain, JOURNAL OF NUCLEAR MATERIALS, 592, 154959 (2024). (DOI: 10.1016/j.jnucmat.2024.154959) (abstract)
Interfacial Kagome lattice transitions induced by segregation of solute atoms, PJ Yang and HB Xie and SS Li and JB Zhu and XD Ma and JF Jin and HC Pan and YP Ren and YP Zong and WT Jia and GW Qin, ACTA MATERIALIA, 267, 119756 (2024). (DOI: 10.1016/j.actamat.2024.119756) (abstract)
Crystal growth kinetics in BaS semiconductor: Molecular dynamics simulation and theoretical calculations, L Separdar and JP Rino and ED Zanotto, ACTA MATERIALIA, 267, 119716 (2024). (DOI: 10.1016/j.actamat.2024.119716) (abstract)
Adsorption, aggregation and diffusion of S8 molecules on calcite surface, SL Yue and L Wang and N Li and L Wen and X Wang and L Zhang and ML Yang, SURFACE SCIENCE, 743, 122454 (2024). (DOI: 10.1016/j.susc.2024.122454) (abstract)
Mechanical properties of silicon nanowires with native oxide surface state, SZ Pakzad and MN Esfahani and BE Alaca, MATERIALS TODAY COMMUNICATIONS, 38, 108321 (2024). (DOI: 10.1016/j.mtcomm.2024.108321) (abstract)
Atomistic investigation of deformation and fracture of individual structural components of metal matrix composites, M Mazdziarz and S Nosewicz, ENGINEERING FRACTURE MECHANICS, 298, 109953 (2024). (DOI: 10.1016/j.engfracmech.2024.109953) (abstract)
Conformational variability of intrinsically isotropic polymers with varying stiffness immersed in nematogenic solvents, D Becerra and PR Jois and LM Hall, POLYMER, 295, 126774 (2024). (DOI: 10.1016/j.polymer.2024.126774) (abstract)
Identifying optimal GO membranes for H2O/H2O2 separation through molecular dynamics simulations, HM Sun and SY Lv and QW Gao and ZX Wei and SL Zhao, JOURNAL OF MEMBRANE SCIENCE, 697, 122534 (2024). (DOI: 10.1016/j.memsci.2024.122534) (abstract)
Anisotropic-Isotropic Transition of Cages at the Glass Transition, HJ Zhang and Q Zhang and F Liu and YL Han, PHYSICAL REVIEW LETTERS, 132, 078201 (2024). (DOI: 10.1103/PhysRevLett.132.078201) (abstract)
Accurate prediction of thermal conductivity of Al2O3 at ultrahigh temperatures, J Tiwari and TL Feng, PHYSICAL REVIEW B, 109, 075201 (2024). (DOI: 10.1103/PhysRevB.109.075201) (abstract)
Tuning flat bands by interlayer interaction, spin-orbital coupling, and external fields in twisted homotrilayer MoS2, YG Li and Z Zhan and SJ Yuan, PHYSICAL REVIEW B, 109, 085118 (2024). (DOI: 10.1103/PhysRevB.109.085118) (abstract)
The effect of intrinsic strain on the thermal expansion behavior of Janus MoSSe nanotubes: a molecular dynamic simulation, RS Zhang and XL Yin and YL Zhang and JW Jiang, NANOTECHNOLOGY, 35, 075705 (2024). (DOI: 10.1088/1361-6528/ad0dcb) (abstract)
PyRETIS 3: Conquering rare and slow events without boundaries, W Vervust and DT Zhang and A Ghysels and S Roet and TS van Erp and E Riccardi, JOURNAL OF COMPUTATIONAL CHEMISTRY, 45, 1224-1234 (2024). (DOI: 10.1002/jcc.27319) (abstract)
Rational Tailoring of Metal Precursor Interactions with the Zeolite Support in the Mo/HZSM-5 Catalyst for Methane Dehydroaromatization, S Balyan and I Ahangar and M Ussama and D Gupta and TS Khan and KK Pant and G Shrivastav and MA Haider, CRYSTAL GROWTH & DESIGN, 24, 1529-1543 (2024). (DOI: 10.1021/acs.cgd.3c00802) (abstract)
Amplifying Nanoparticle Reinforcement through Low Volume Topologically Controlled Chemical Coupling, N Kanbargi and JT Damron and YW Gao and LT Kearney and JM Carrillo and JK Keum and BG Sumpter and AK Naskar, ACS MACRO LETTERS, 13, 280-287 (2024). (DOI: 10.1021/acsmacrolett.3c00739) (abstract)
Uncovering the Importance of Ligand Mobility on Cellular Uptake of Nanoparticles: Insights from Experimental, Computational, and Theoretical Investigations, YQ Chen and MD Xue and JL Li and D Huo and HM Ding and YQ Ma, ACS NANO, 18, 6463-6476 (2024). (DOI: 10.1021/acsnano.3c11982) (abstract)
One Stone, Two Birds: Using High Electric Fields to Enhance the Mobility and the Concentration of Point Defects in Ion-Conducting Solids, D Kemp and RA De Souza, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 4783-4794 (2024). (DOI: 10.1021/jacs.3c12843) (abstract)
Evaluating generalized feature importance via performance assessment of machine learning models for predicting elastic properties of materials, S Banik and K Balasubramanian and S Manna and S Derrible and SKRS Sankaranarayananan, COMPUTATIONAL MATERIALS SCIENCE, 236, 112847 (2024). (DOI: 10.1016/j.commatsci.2024.112847) (abstract)
Strain rate effects on the axial tensile behavior of crystalline polyethylene: Insights from molecular dynamics simulations, MAN Dewapriya and SC Chowdhury and JM Deitzel and JW Jr Gillespie, POLYMER, 295, 126779 (2024). (DOI: 10.1016/j.polymer.2024.126779) (abstract)
Molecular Dynamics Simulation of Tensile Mechanical Properties and Deformation Mechanism of Oxygen-Containing Nano-Polycrystalline α-Ti, JQ Ren and S Shao and Q Wang and XF Lu and HT Xue and FL Tang, ACTA METALLURGICA SINICA, 60, 220-230 (2024). (DOI: 10.11900/0412.1961.2022.00005) (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, 38, 2350263 (2024). (DOI: 10.1142/S0217984923502639) (abstract)
Molecular dynamics simulations of solid-state sintering in Fe35Ni alloy: understanding the process at the atomic scale, SK Sahni and S Bhowmick and A Upadhyaya, JOURNAL OF MATERIALS SCIENCE, 59, 2954-2973 (2024). (DOI: 10.1007/s10853-024-09404-y) (abstract)
Unraveling the crystallization kinetics of the Ge2Sb2Te5 phase change compound with a machine-learned interatomic potential, OA El Kheir and L Bonati and M Parrinello and M Bernasconi, NPJ COMPUTATIONAL MATERIALS, 10, 33 (2024). (DOI: 10.1038/s41524-024-01217-6) (abstract)
Hydrogen Bonding Inside Anionic Polymeric Brush Layer: Machine Learning-Driven Exploration of the Relative Roles of the Polymer Steric Effect, Charging, and Type of Screening Counterions, A Bera and TS Akash and R Ishraaq and TH Pial and S Das, MACROMOLECULES, 57, 1581-1592 (2024). (DOI: 10.1021/acs.macromol.3c02127) (abstract)
Nanoindentation-induced interface behavior between DLC film and monocrystalline silicon substrate at high temperature: A molecular dynamics simulation study, QK Liu and YF Hu and XH Zhu and L Peng and ZY Wang and KH Huang and Z Chen and WK Wu and Y Zhang, MATERIALS TODAY COMMUNICATIONS, 38, 108205 (2024). (DOI: 10.1016/j.mtcomm.2024.108205) (abstract)
Effect of the Ion, Solvent, and Thermal Interaction Coefficients on Battery Voltage, O Gullbrekken and AF Gunnarshaug and A Lervik and S Kjelstrup and SK Schnell, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 4592-4604 (2024). (DOI: 10.1021/jacs.3c11589) (abstract)
Shear deformation in CuZr metallic glass: A statistical and complex network analysis, F Corvacho and V Muñoz and M Sepúlveda-Macías and G Gutiérrez, MATERIALS TODAY COMMUNICATIONS, 38, 108298 (2024). (DOI: 10.1016/j.mtcomm.2024.108298) (abstract)
Microscopic mechanisms and modeling of nanopore collapse and growth during compression followed by tension loading, L Wu and G Lu and JL Shao, MATERIALS TODAY COMMUNICATIONS, 38, 108278 (2024). (DOI: 10.1016/j.mtcomm.2024.108278) (abstract)
Modeling of irradiation-induced microstructure evolution in Fe: Impact of Frenkel pair distribution, E Mansouri and P Olsson, COMPUTATIONAL MATERIALS SCIENCE, 236, 112852 (2024). (DOI: 10.1016/j.commatsci.2024.112852) (abstract)
Multi-stage Thermal Decomposition Mechanism of Energetic Plasticizer DNTN Triggered by Cleavage of the Nitrate Ester Bond, HW Cao and QF Tang and B Qu and H Huo and QL Zheng and YL Cao and JZ Li, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 45, 20230398 (2024). (DOI: 10.7503/cjcu20230398) (abstract)
An efficient, fast, and robust algorithm for single diode model parameters estimation of photovoltaic solar cells, HA Ismail and AAZ Diab, IET RENEWABLE POWER GENERATION, 18, 863-874 (2024). (DOI: 10.1049/rpg2.12958) (abstract)
Masked cross-attention and multi-head channel attention guiding single- stage generative adversarial networks for text-to-image generation, SM Hou and ZY Li and KK Wu and YG Zhao and H Li, VISUAL COMPUTER, 40, 8639-8651 (2024). (DOI: 10.1007/s00371-024-03260-2) (abstract)
PKA Energy dependence of defect evolution in ion irradiated Fe-15Ni-15Cr alloy - a successive cascade study using molecular dynamics simulation, S Chakraborty and A Dutta and S Dey and N Gayathri and P Mukherjee, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 179, 781-798 (2024). (DOI: 10.1080/10420150.2024.2311164) (abstract)
Molecular dynamics simulations of the local structure and physicochemical properties of CaCl2 molten salt, H Li and XX Wei and JL Liang and WG Cao and ZY Cai and Y Yang, INTERNATIONAL JOURNAL OF CHEMICAL REACTOR ENGINEERING, 22, 447-455 (2024). (DOI: 10.1515/ijcre-2023-0228) (abstract)
Oxygen Diffusion in Brownmillerite Sr2Fe2O5 is Two-Dimensional: Results from a Molecular Dynamics Study, S Ambaum and NL Allan and R Dittmann and RA De Souza, CHEMISTRY OF MATERIALS, 36, 2039-2048 (2024). (DOI: 10.1021/acs.chemmater.3c03032) (abstract)
Salinity-Driven Structural and Viscosity Modulation of Confined Polar Oil Phases by Carbonated Brine Films: Novel Insights from Molecular Dynamics, AM Dastjerdi and R Kharrat and V Niasar and H Ott, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 1780-1795 (2024). (DOI: 10.1021/acs.jpcb.3c07300) (abstract)
Molecular Details of the "Catalytic Effect" of Long Chains on Short Chains in Stretch-Induced Polymer Crystallization, JL Wen and J Yang and M Kröger and MY Ma and TF Hao and ZP Zhou and YJ Nie, MACROMOLECULES, 57, 1612-1624 (2024). (DOI: 10.1021/acs.macromol.3c01541) (abstract)
Structural and thermal analyses in semiconducting and metallic zigzag single-walled carbon nanotubes using molecular dynamics simulations, AT Zahra and A Shahzad and A Manzoor and J Razzokov and QU Asif and K Luo and GG Ren, PLOS ONE, 19, e0296916 (2024). (DOI: 10.1371/journal.pone.0296916) (abstract)
Tribological Properties of Phosphate Ester Confined between Iron-Based Surfaces, Q Yang and FL Duan, LANGMUIR, 40, 3738-3747 (2024). (DOI: 10.1021/acs.langmuir.3c03464) (abstract)
The crucial role of transient tri-coordinated oxygen in the flow of silicate melts, LF Gao and XC Liu and J Bai and B Chen and M Wu and LX Kong and ZQ Bai and W Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 7920-7930 (2024). (DOI: 10.1039/d3cp06067e) (abstract)
Properties of packings and dispersions of superellipse sector particles, J Colt and L Nelson and S Cargile and T Brzinski and SVV Franklin, PHYSICAL REVIEW E, 109, 024901 (2024). (DOI: 10.1103/PhysRevE.109.024901) (abstract)
Bridged structures in ultrathin 2D materials for high toughness., K Paul and CJ Zhang and CH Yu and Z Qin, MECHANICS OF MATERIALS, 191, 104932 (2024). (DOI: 10.1016/j.mechmat.2024.104932) (abstract)
Unveiling nature and consequences of tungsten oxidation upon ultrafast laser irradiation, P Dominic and D Iabbaden and F Bourquard and S Reynaud and A Nakhoul and A Weck and JP Colombier and F Garrelie, APPLIED SURFACE SCIENCE, 655, 159580 (2024). (DOI: 10.1016/j.apsusc.2024.159580) (abstract)
Rejuvenation behavior of Cu-Zr metallic glass under different holding times during deep cryogenic cycling treatment: Experiments and simulation, MZ Wang and SL Lü and SS Wu and JC Wang and W Guo, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 29, 2750-2757 (2024). (DOI: 10.1016/j.jmrt.2024.02.019) (abstract)
In silico simulation study on moisture- and salt water-induced degradation of asphalt concrete mixture, I Jeon and J Lee and T Lee and T Yun and S Yang, CONSTRUCTION AND BUILDING MATERIALS, 417, 135229 (2024). (DOI: 10.1016/j.conbuildmat.2024.135229) (abstract)
Stability and Phase Transformations in Au-Pd Nanoparticles Studied by Means of Combined Monte Carlo and Molecular Dynamics Simulations, NV Ter-Oganessian and YV Rusalev and AV Motseyko and AA Guda and AV Soldatov, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 3054-3063 (2024). (DOI: 10.1021/acs.jpcc.3c07824) (abstract)
Chain-Level Analysis of Reinforced Polyethylene through Stretch-Induced Crystallization, K Hagita and T Yamamoto and H Saito and E Abe, ACS MACRO LETTERS, 13, 247-251 (2024). (DOI: 10.1021/acsmacrolett.3c00554) (abstract)
Unraveling the Rapid Proton Transport Mechanism of Covalent Organic Frameworks, A Yu and W Liu and WJ Xi and MY Mu and L Shi, CHEMISTRY OF MATERIALS, 36, 1880-1890 (2024). (DOI: 10.1021/acs.chemmater.3c02421) (abstract)
Atomistic study on effects of solute atoms on energy profile of edge dislocation mobility in FCC-Cu alloys, C Kura and M Wakeda and K Hayashi and T Ohmura, MATERIALS TODAY COMMUNICATIONS, 38, 108242 (2024). (DOI: 10.1016/j.mtcomm.2024.108242) (abstract)
Elaboration of a neural-network interatomic potential for silica glass and melt, S Trillot and J Lam and S Ispas and AKA Kandy and ME Tuckerman and N Tarrat and M Benoit, COMPUTATIONAL MATERIALS SCIENCE, 236, 112848 (2024). (DOI: 10.1016/j.commatsci.2024.112848) (abstract)
Phonon dynamic behaviors induced by amorphous layers at heterointerfaces, QJ Wang and J Zhang and YC Xiong and SH Li and V Chernysh and XJ Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 8397-8407 (2024). (DOI: 10.1039/d3cp04480g) (abstract)
Buckling kinetics of graphene membranes under uniaxial compression, AP Sgouros and E Drougkas and S Kallivokas and DN Theodorou, PHYSICAL REVIEW E, 109, L023001 (2024). (DOI: 10.1103/PhysRevE.109.L023001) (abstract)
Interplay between thermal vacancy and short-range order in complex concentrated alloys, A Manzoor and YF Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 982, 173788 (2024). (DOI: 10.1016/j.jallcom.2024.173788) (abstract)
Electrochemical corrosion behavior variation of WC-10Co4Cr coating subjected to different magnetic treatments and its mechanism, CK Qian and Q Liu and KJ Li and L Ma and ZP Cai, CORROSION SCIENCE, 229, 111883 (2024). (DOI: 10.1016/j.corsci.2024.111883) (abstract)
Plasticity induced anelasticity: The atomistic origin, S Manda and S Kumar and NN Pai and L Soni and U Tewary and P Rastogi and S Asif and AS Panwar and I Samajdar, INTERNATIONAL JOURNAL OF PLASTICITY, 174, 103901 (2024). (DOI: 10.1016/j.ijplas.2024.103901) (abstract)
The role of deep learning in reducing computational cost when simulating chloride ion attack on hydrated calcium silicate with molecular dynamics, TF Wang and J Cao and T Guo and YM Tu and C Wang and G Sas and L Elfgren, CONSTRUCTION AND BUILDING MATERIALS, 417, 135257 (2024). (DOI: 10.1016/j.conbuildmat.2024.135257) (abstract)
Structure and stability of small self-interstitials clusters in zirconium, C Sakaël and C Domain and A Ambard and L Thuinet and A Legris, ACTA MATERIALIA, 267, 119708 (2024). (DOI: 10.1016/j.actamat.2024.119708) (abstract)
Delocalized nonlinear vibrational modes in Ni3Al, OV Bachurina and RT Murzaev and SA Shcherbinin and AA Kudreyko and SV Dmitriev and DV Bachurin, COMMUNICATIONS IN NONLINEAR SCIENCE AND NUMERICAL SIMULATION, 132, 107890 (2024). (DOI: 10.1016/j.cnsns.2024.107890) (abstract)
Coupling ReaxFF molecular dynamics with computational fluid dynamics on the enhanced heat sink of n-decane decomposition initiated by nitroethane in the regenerative cooling channels, H Liu and YQ Xie and H Shi and XZ Zhu and YL Guan, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 178, 106394 (2024). (DOI: 10.1016/j.jaap.2024.106394) (abstract)
Earth's "Missing" Chlorine May Be in the Core, L Yuan and G Steinle- Neumann, JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 129, e2023JB027731 (2024). (DOI: 10.1029/2023JB027731) (abstract)
Deviation from the prediction of the Maier-Saupe theory of mixtures of charged discotic Gay-Berne and Lennard-Jones particles, G Saielli and K Satoh, LIQUID CRYSTALS, 51, 2212-2221 (2024). (DOI: 10.1080/02678292.2024.2310615) (abstract)
Einstein-Stokes relation for small bubbles at the nanoscale, YB Zhou and MY Huang and FL Tian and XH Shi and XR Zhang, JOURNAL OF CHEMICAL PHYSICS, 160, 054109 (2024). (DOI: 10.1063/5.0189490) (abstract)
Capillary filling of star polymer melts in nanopores, JW Zhang and JY Lei and P Feng and G Floudas and GZ Zhang and JJ Zhou, JOURNAL OF CHEMICAL PHYSICS, 160, 054903 (2024). (DOI: 10.1063/5.0188955) (abstract)
How close are the classical two-body potentials to ab initio calculations? Insights from linear machine learning based force matching, Z Yu and A Annamareddy and D Morgan and B Wang, JOURNAL OF CHEMICAL PHYSICS, 160, 054501 (2024). (DOI: 10.1063/5.0175756) (abstract)
Macromolecular crowding in chiral assembly of ellipsoidal nanoparticles, JX Hou and W Sampson and AG Dumanli, JOURNAL OF CHEMICAL PHYSICS, 160, 054905 (2024). (DOI: 10.1063/5.0160172) (abstract)
Polymeric surfactants at liquid-liquid interfaces: Dependence of structural and thermodynamic properties on copolymer architecture, JG Coldstream and PJ Camp and DJ Phillips and PJ Dowding, JOURNAL OF CHEMICAL PHYSICS, 160, 054902 (2024). (DOI: 10.1063/5.0189156) (abstract)
Prediction of the CH4-CO2 mixture properties using SAFT-VR Mie equation of state and molecular dynamics simulations, M Sharifipour and A Nakhaee, MOLECULAR PHYSICS, 122 (2024). (DOI: 10.1080/00268976.2024.2313036) (abstract)
Partial and complete wetting of droplets of active Brownian particles, F Turci and RL Jack and NB Wilding, SOFT MATTER, 20, 2060-2074 (2024). (DOI: 10.1039/d3sm01493b) (abstract)
Pressure-dependent flow enhancement in carbon nanotubes, HT Li and Z Ge and M Aminpour and LY Wen and SA Galindo-Torres, JOURNAL OF CHEMICAL PHYSICS, 160, 054503 (2024). (DOI: 10.1063/5.0179870) (abstract)
Gradual weakening down to complete disappearance of the velocity correlated cluster emission effect in keV collisions of C60 with light metallic targets: Microscopic insights via molecular dynamics simulations, V Bernstein and A Bekkerman and E Kolodney, JOURNAL OF CHEMICAL PHYSICS, 160, 054705 (2024). (DOI: 10.1063/5.0180649) (abstract)
Interfacial Thermal Transport between Stacked Functionalized Graphene Nanoflakes, XJ Zhang and W Shao and Q Cao and XT Ma and BC Wang and Z Cui, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 2666-2675 (2024). (DOI: 10.1021/acs.jpcc.3c07253) (abstract)
Self-assembly of rigid amphiphilic graft cyclic-brush copolymers to nanochannels using dissipative particle dynamics simulation, M Du and XR Yan and NR Zhao and X Wang and DG Xu, SOFT MATTER, 20, 2321-2330 (2024). (DOI: 10.1039/d3sm01674a) (abstract)
Calculation of GB Energies and Grain-Boundary Self-diffusion in Nickel and Verification of Borisov Relations for Various Symmetric Tilt Grain Boundaries, M Urazaliev and M Stupak and V Popov, JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 45, 384-396 (2024). (DOI: 10.1007/s11669-024-01087-x) (abstract)
Colloquium: Sliding and pinning in structurally lubric 2D material interfaces, J Wang and A Khosravi and A Vanossi and E Tosatti, REVIEWS OF MODERN PHYSICS, 96, 011002 (2024). (DOI: 10.1103/RevModphys.96.011002) (abstract)
Thermal Rectification across an Asymmetric Layer Carbon Nanotube van der Waals Heterostructure, N Wu and YG Liu and S Wang and ZB Xing, ACS APPLIED MATERIALS & INTERFACES, 16, 9155-9168 (2024). (DOI: 10.1021/acsami.3c17317) (abstract)
The role of compositional complexity in the increased fracture resistance of high entropy alloys: Multi-scale atomistic simulations, D Farkas, COMPUTATIONAL MATERIALS SCIENCE, 235, 112758 (2024). (DOI: 10.1016/j.commatsci.2023.112758) (abstract)
Evaporation Dynamics of Macro- and Nanodroplets on Heated Hydrophilic Rough Substrates: The Effect of Roughness and Scale, ZR Li and B Liu and YL Guo and LS Bi and HX Hu and T Zeng and R Li and PE Theodorakis, LANGMUIR, 40, 3527-3539 (2024). (DOI: 10.1021/acs.langmuir.3c03147) (abstract)
Effects of -H and -OH Termination on Adhesion of Si-Si Contacts Examined Using Molecular Dynamics and Density Functional Theory, JD Schall and BH Morrow and RW Carpick and JA Harrison, LANGMUIR, 40, 4601-4614 (2024). (DOI: 10.1021/acs.langmuir.3c02870) (abstract)
Stability of new structures of phosphorous-nitrogen solids at high pressure, IG Batyrev, COMPUTATIONAL MATERIALS SCIENCE, 235, 112839 (2024). (DOI: 10.1016/j.commatsci.2024.112839) (abstract)
A deep-neural network potential to study transformation-induced plasticity in zirconia, JY Zhang and G Huynh and FZ Dai and T Albaret and SH Zhang and S Ogata and D Rodney, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 44, 4243-4254 (2024). (DOI: 10.1016/j.jeurceramsoc.2024.01.007) (abstract)
Surface roughness analysis of Cu seed layer deposited on α-Ti diffusion barrier layer: A molecular dynamics simulation study, Z Li and WC Tian and WB Li and SX Wu and YK Wang and HY Xu, JOURNAL OF APPLIED PHYSICS, 135, 055301 (2024). (DOI: 10.1063/5.0190871) (abstract)
Impact of edge dislocation and grain boundaries on mechanical properties in CoCrCuFeNi high entropy alloy, M Khan and MZ Rahaman and ML Ali, JOURNAL OF APPLIED PHYSICS, 135, 055103 (2024). (DOI: 10.1063/5.0185982) (abstract)
Transport of particles through RO membrane in steady state condition, R Karmakar and J Chakrabarti, CHEMISTRYSELECT, 9, e202304343 (2024). (DOI: 10.1002/slct.202304343) (abstract)
Developing a multiscale approach for damage analysis of functionalized- GNP/PET nanocomposite, M Safaei and D Pourbandari and MR Karimi and M Baghani and K Abrinia and K Wang and M Baniassadi, JOURNAL OF MATERIALS SCIENCE, 59, 2907-2923 (2024). (DOI: 10.1007/s10853-024-09364-3) (abstract)
Solutal Marangoni force controls lateral motion of electrolytic gas bubbles, HG Zhang and YQ Ma and MY Huang and G Mutschke and XR Zhang, SOFT MATTER, 20, 3097-3106 (2024). (DOI: 10.1039/d3sm01646c) (abstract)
Electrolyte under Molybdenum Disulfide Surfaces: Molecular Insights on Structure and Dynamics of Water, AK Metya and CK Das, LANGMUIR, 40, 3540-3548 (2024). (DOI: 10.1021/acs.langmuir.3c03184) (abstract)
Amorphous RuPd bimetallene for hydrogen evolution reaction in acidic and alkaline conditions: a first-principles study, MM Liu and XF Fan and XQ Cui and WT Zheng and DJ Singh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 7896-7906 (2024). (DOI: 10.1039/d3cp05512d) (abstract)
Can Silica Nanoparticles Improve Lithium Transport in Polymer Electrolytes?, JM Dalmas and A van Roekeghem and N Mingo and S Mossa, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 2737-2747 (2024). (DOI: 10.1021/acs.jpcc.3c08080) (abstract)
Exploring the effects of defect concentrations and distribution on Li diffusion in Li3OBr solid-state electrolyte using a deep potential model, LR Xia and J Tang and YF Chen and X Zhou and ZY Ma and Y Pei, JOURNAL OF MATERIALS CHEMISTRY A, 12, 6724-6732 (2024). (DOI: 10.1039/d3ta05784d) (abstract)
In Situ X-ray Scattering Reveals Coarsening Rates of Superlattices Self-Assembled from Electrostatically Stabilized Metal Nanocrystals Depend Nonmonotonically on Driving Force, CPN Tanner and JK Utterback and J Portner and I Coropceanu and A Das and CJ Tassone and SW Teitelbaum and DT Limmer and DV Talapin and NS Ginsberg, ACS NANO, 18, 5778-5789 (2024). (DOI: 10.1021/acsnano.3c12186) (abstract)
Insight into oxygen diffusion mechanism in ionomer film on catalyst surface with varying perfluorosulfonic acid and water contents, JB You and HY Li and Y Feng and XJ Cheng and LX Luo and DH Yang and GH Wei and SY Shen and XH Yan and JL Zhang, JOURNAL OF MATERIALS CHEMISTRY A, 12, 7248-7256 (2024). (DOI: 10.1039/d3ta07822a) (abstract)
Development of mesoporous abrasives and its unprecedented polishing performance elucidated by a novel atomic model, ZS Liu and ZY Zhang and YF Sui and QB Peng and JQ Li and CJ Shi and JS Zheng and B Tian, MATERIALS TODAY SUSTAINABILITY, 25, 100700 (2024). (DOI: 10.1016/j.mtsust.2024.100700) (abstract)
Origin of prestrain-induced cyclic-strain hardening: Multi-scale experimental characterizations and simulations of 7075 aluminum alloy, ZY Zhu and GC Chai and JL Zhang and XT Li and YY Huang and J Zhang and C Yu and QY Wang, MATERIALS & DESIGN, 238, 112711 (2024). (DOI: 10.1016/j.matdes.2024.112711) (abstract)
Shock compression of porous copper containing helium: Molecular dynamics simulations and theoretical model, B Wu and XX Wang and HA Sui and Q Bao and AM He and HQ Sun and Q Wu and P Wang, INTERNATIONAL JOURNAL OF PLASTICITY, 174, 103899 (2024). (DOI: 10.1016/j.ijplas.2024.103899) (abstract)
Assessing the feasibility of Na6MgCl8 as a material for all-solid-state sodium ion batteries: A theoretical approach, YA Zulueta and MP Pham-Ho and MT Nguyen, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 188, 111916 (2024). (DOI: 10.1016/j.jpcs.2024.111916) (abstract)
Multiscale simulations for polymer melt spinning process using Kremer- Grest CG model and continuous fluid mechanics model, Y Xu and Y Hamada and T Taniguchi, JOURNAL OF NON-NEWTONIAN FLUID MECHANICS, 325, 105195 (2024). (DOI: 10.1016/j.jnnfm.2024.105195) (abstract)
Bouligand-like structured CNT film with tunable impact performance through pitch angle and intertube interaction, JX Li and YS Zhao and LL Miao and WZ Hao and GX Zhao and JJ Li and YA Sang and XD He and C Sui and C Wang, CARBON, 220, 118888 (2024). (DOI: 10.1016/j.carbon.2024.118888) (abstract)
Structure of diclofenac in an aqueous medium and its adsorption onto carbons: Molecular insights through simulation, A Richard and FA Camara and H Ramézani and N Mathieu and S Delpeux and SK Bhatia, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 686, 133373 (2024). (DOI: 10.1016/j.colsurfa.2024.133373) (abstract)
All-atom molecular dynamics simulation of the Fe(pyrazine)Ni(CN)4 spin-crossover complex. II. Spatiotemporal study of a bimorph actuator, ST Mi and K Ridier and W Nicolazzi and A Bousseksou, PHYSICAL REVIEW B, 109, 054104 (2024). (DOI: 10.1103/PhysRevB.109.054104) (abstract)
All-atom molecular dynamics simulation of the Fe(pyrazine) Ni(CN)4 spin-crossover complex. I. Thermally induced spin transition in the bulk material, ST Mi and G Molnár and K Ridier and W Nicolazzi and A Bousseksou, PHYSICAL REVIEW B, 109, 054103 (2024). (DOI: 10.1103/PhysRevB.109.054103) (abstract)
Machine learning accelerated search for the impact limit of the graphene/aluminum alloy whipple structure, QH Ge and WP Zhu and JW Jiang, NANOTECHNOLOGY, 35, 065703 (2024). (DOI: 10.1088/1361-6528/ad0986) (abstract)
Microstructure-driven mechanical and electromechanical phenomena in additively manufactured nanocrystalline zinc oxide, RA Gallivan and ZH Aitken and A Chamoun-Farah and YW Zhang and JR Greer, NANOTECHNOLOGY, 35, 065706 (2024). (DOI: 10.1088/1361-6528/ad0984) (abstract)
Safe electrolyte for long-cycling alkali-ion batteries, XH Yi and HW Fu and AM Rao and YJ Zhang and J Zhou and CX Wang and BG Lu, NATURE SUSTAINABILITY, 7 (2024). (DOI: 10.1038/s41893-024-01275-0) (abstract)
Microstructure evolution and the deformation mechanism in nanocrystalline superior-deformed tantalum, PT Li and AJ Wang and M Qi and CX Zhao and ZB Li and W Zhanhong and V Koval and HX Yan, NANOSCALE, 16, 4826-4840 (2024). (DOI: 10.1039/d3nr04183b) (abstract)
Upper storage-capacity limit and multiple occupancy phenomena in
H2
Impact of Li, Na and Zn metal cation concentration in EMIM-TFSI ionic liquids on ion clustering, structure and dynamics, SKV Shankar and Y Claveau and T Rasoanarivo and C Ewels and J Le Bideau, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 7049-7059 (2024). (DOI: 10.1039/d3cp06315a) (abstract)
Mechanism of RGD-conjugated nanodevice binding to its target protein integrin αVβ3 by atomistic molecular dynamics and machine learning, G Frigerio and E Donadoni and P Siani and J Vertemara and S Motta and L Bonati and LD Gioia and C Di Valentin, NANOSCALE, 16, 4063-4081 (2024). (DOI: 10.1039/d3nr05123d) (abstract)
Stability of Cytoplasmic Membrane of Escherichia coli Bacteria in Aqueous and Ethanolic Environment, Shobhna and A Dutta and P Kumari and HK Kashyap, LANGMUIR, 40, 2893-2906 (2024). (DOI: 10.1021/acs.langmuir.3c02780) (abstract)
Mechanism of Charge Transport in Lithium Thiophosphate, L Gigli and D Tisi and F Grasselli and M Ceriotti, CHEMISTRY OF MATERIALS, 36, 1482-1496 (2024). (DOI: 10.1021/acs.chemmater.3c02726) (abstract)
A Reactive Bead-Spring Model for Associative Polymer Melts In and Out of Equilibrium, SY Liu and TC O'Connor, MACROMOLECULES, 57, 1403-1413 (2024). (DOI: 10.1021/acs.macromol.3c02022) (abstract)
Formalizing Coarse-Grained Representations of Anisotropic Interactions at Multimeric Protein Interfaces Using Virtual Sites, LF Christians and EV Halingstad and E Kram and EM Okolovitch and AJ Pak, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 1394-1406 (2024). (DOI: 10.1021/acs.jpcb.3c07023) (abstract)
Enhanced Thermal Boundary Conductance across GaN/SiC Interfaces with AlN Transition Layers, RY Li and K Hussain and ME Liao and K Huynh and MSB Hoque and S Wyant and YR Koh and ZH Xu and YK Wang and DP Luccioni and Z Cheng and JJ Shi and EKY Lee and S Graham and A Henry and PE Hopkins and MS Goorsky and MA Khan and TF Luo, ACS APPLIED MATERIALS & INTERFACES, 16, 8109-8118 (2024). (DOI: 10.1021/acsami.3c16905) (abstract)
Phonon transport across rough AlGaN/GaN interfaces with varying Al-Ga atomic ratios, C Yang and J Wang and ZQ Li and LH Liu and ZW Fu and JY Yang, APPLIED PHYSICS LETTERS, 124, 062201 (2024). (DOI: 10.1063/5.0193544) (abstract)
The effects of Escaig stress and solution concentration on the interaction between screw dislocation and coherent twin boundary in random alloys, R Li and K Wang and WJ Zhu and SF Xiao and XF Li and SL Yao, COMPUTATIONAL MATERIALS SCIENCE, 235, 112836 (2024). (DOI: 10.1016/j.commatsci.2024.112836) (abstract)
A novel strategy for improving tribological properties of a-C films in vacuum by Au doping and self-migration, LL Pei and J Zhang and L Ji and TB Ma and HX Li and XH Liu and HD Zhou and JM Chen, TRIBOLOGY INTERNATIONAL, 193, 109345 (2024). (DOI: 10.1016/j.triboint.2024.109345) (abstract)
Revealing the effect of inverse dislocation pileups on the mechanical properties of multi-principal element alloys, F Shuang and J Xue and KE Aifantis, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 190, 155-171 (2024). (DOI: 10.1016/j.jmst.2023.12.021) (abstract)
Atomic scale study of the impact of metallic glass nanoparticles at high velocities, J Wachter and N Amigo and G Gutiérrez and A Zúñiga, JOURNAL OF NON-CRYSTALLINE SOLIDS, 628, 122866 (2024). (DOI: 10.1016/j.jnoncrysol.2024.122866) (abstract)
Highly efficient and transferable interatomic potentials for a-iron and a-iron/hydrogen binary systems using deep neural networks, SH Zhang and FS Meng and R Fu and S Ogata, COMPUTATIONAL MATERIALS SCIENCE, 235, 112843 (2024). (DOI: 10.1016/j.commatsci.2024.112843) (abstract)
Phononic metagrating for lattice wave manipulation, S Lu and ZW Zhang and Y Li and P Haenggi and J Chen, PHYSICAL REVIEW B, 109, 075404 (2024). (DOI: 10.1103/PhysRevB.109.075404) (abstract)
Shear-activation of mechanochemical reactions through molecular deformation, FH Bhuiyan and YS Li and SH Kim and A Martini, SCIENTIFIC REPORTS, 14, 2992 (2024). (DOI: 10.1038/s41598-024-53254-2) (abstract)
A strain density function to analyze particle size effects during high velocity impacts of yttria, AH Moyers and MF Becker and D Kovar, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 107, 3925-3944 (2024). (DOI: 10.1111/jace.19708) (abstract)
New Insights into Phenolic Resin Decomposition under Oxidative Conditions of High Temperature, QF Huang and ZQ Zhao and JT Cai and H Chen and B Niu and F Fang and DL Quan and YY Zhang and DH Long, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 63, 2642-2656 (2024). (DOI: 10.1021/acs.iecr.3c03573) (abstract)
Structural evolution and thermodynamic properties of liquid-vapor transitions of molten salts in high-temperature energy storage, ZZ Rong and Y Ye and F Qiao and JF Wang and J Ding, JOURNAL OF ENERGY STORAGE, 83, 110712 (2024). (DOI: 10.1016/j.est.2024.110712) (abstract)
Molecular dynamics simulation of mechanical and oscillating characteristics of graphene nanosheets with zigzag and armchair edges, Q Fei and F Al-dolaimy and SM Sajadi and AH Alawadi and NH Haroon and DJ Jasim and S Salahshour and A Alsaalamy and SA Eftekhari and M Hekmatifar, RESULTS IN PHYSICS, 57, 107402 (2024). (DOI: 10.1016/j.rinp.2024.107402) (abstract)
Atomic erosion behavior and influence mechanism during erosion impact of TiC coatings with different crystal faces in oil production environment: A molecular dynamics simulation, WW Yang and L Tang and YH Liu and YY Luo and LG Liu and PH Xu and DB Mao, TRIBOLOGY INTERNATIONAL, 193, 109320 (2024). (DOI: 10.1016/j.triboint.2024.109320) (abstract)
Laser powder bed fusion of Fe60(CoCrNiMn)40 medium-entropy alloy with excellent strength-ductility balance, SZ Yang and Y Liu and HY Chen and YG Wang and K Kosiba, MATERIALS & DESIGN, 238, 112720 (2024). (DOI: 10.1016/j.matdes.2024.112720) (abstract)
Molecular dynamics simulation of heat, mass and phonon transport performances of nanoparticle enhanced Na2SO4•10H2O, WD Huang and GB Zhou, JOURNAL OF MOLECULAR LIQUIDS, 397, 124157 (2024). (DOI: 10.1016/j.molliq.2024.124157) (abstract)
One-step construction of three-dimensional disordered graphene-like pyrolytic carbon composites by oxygen controllable chemical vapor deposition, CX Xiao and F Zhao and YM Jiao and YX Zhao and Q Song and HJ Li, COMPOSITES PART B-ENGINEERING, 273, 111266 (2024). (DOI: 10.1016/j.compositesb.2024.111266) (abstract)
Molecular dynamics study on desublimation and crystal nucleation of carbon dioxide on a low temperature surface, ZY Ren and BB Wang and GD Qiu and J Bian and QY Li and WH Cai, ENERGY, 292, 130546 (2024). (DOI: 10.1016/j.energy.2024.130546) (abstract)
Effect of helium on thermal transport properties in single- and bi- crystals of Ni: a study based on molecular dynamics, SS Sharma and A Parashar, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 57, 055304 (2024). (DOI: 10.1088/1361-6463/ad056b) (abstract)
Boundary slip and lubrication mechanisms of organic friction modifiers with effect of surface moisture, XB Yi and HY Xu and G Jin and Y Lu and BQ Chen and SF Xu and JQ Shi and XL Fan, FRICTION, 12, 1483-1498 (2024). (DOI: 10.1007/s40544-023-0820-0) (abstract)
Force renormalization for probes immersed in an active bath, J Shea and G Jung and F Schmid, SOFT MATTER, 20, 1767-1785 (2024). (DOI: 10.1039/d3sm01387a) (abstract)
Fracture Resistant CrSi2-Doped Silicon Nanoparticle Anodes for Fast- Charge Lithium-Ion Batteries, WQ Li and CC Luo and JM Fu and J Yang and XY Zhou and JJ Tang and BL Mehdi, SMALL, 20, 2308304 (2024). (DOI: 10.1002/smll.202308304) (abstract)
Twin boundary and temperature effect on the scratching behavior in silicon, Q Zu and MJ Yan, MATERIALS TODAY COMMUNICATIONS, 38, 108281 (2024). (DOI: 10.1016/j.mtcomm.2024.108281) (abstract)
Molecular dynamics study on the dislocation evolution mechanism of temperature effect in nano indentation of FeCoCrCuNi high-entropy alloy, Y Du and Q Li, MATERIALS TECHNOLOGY, 39, 2299903 (2024). (DOI: 10.1080/10667857.2023.2299903) (abstract)
Chromatin phase separation and nuclear shape fluctuations are correlated in a polymer model of the nucleus, AG Attar and J Paturej and EJ Banigan and A Erbas, NUCLEUS, 15, 2351957 (2024). (DOI: 10.1080/19491034.2024.2351957) (abstract)
Stress-relief annealing friendly Fe-based metallic glass-reinforced Al- Si-Mg-Zr alloy fabricated by laser powder bed fusion, YX Geng and X Wang and YK Chen and ZF Shan and ZJ Zhang and A Kunwar, VIRTUAL AND PHYSICAL PROTOTYPING, 19, e2416518 (2024). (DOI: 10.1080/17452759.2024.2416518) (abstract)
RNA Translocation through Protein Nanopores: Interlude of the Molten RNA Globule, ML Li and M Muthukumar, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 1553-1562 (2024). (DOI: 10.1021/jacs.4c10640) (abstract)
Toward a Generalizable Machine-Learned Potential for Metal-Organic Frameworks, YF Yue and SA Mohamed and ND Loh and JW Jiang, ACS NANO, 19, 933-949 (2024). (DOI: 10.1021/acsnano.4c12369) (abstract)
Microenvironmental modulation breaks intrinsic pH limitations of nanozymes to boost their activities, T Li and XY Wang and YT Wang and YH Zhang and SR Li and WL Liu and SJ Liu and YF Liu and H Xing and KI Otake and S Kitagawa and JJX Wu and H Dong and H Wei, NATURE COMMUNICATIONS, 15, 10861 (2024). (DOI: 10.1038/s41467-024-55163-4) (abstract)
Vacancy-Mediated Increases in Brine-Salt Surface Energies, JM Rimsza and KL Kuhlman, LANGMUIR, 41, 868-875 (2024). (DOI: 10.1021/acs.langmuir.4c04199) (abstract)
The effects of disordered edge and vanishing friction in microscale structural superlubric graphite contact, HQ Hu and J Wang and KW Tian and QS Zheng and M Ma, NATURE COMMUNICATIONS, 15, 10830 (2024). (DOI: 10.1038/s41467-024-55069-1) (abstract)
High-Throughput Exploration of Ti-V-Nb-Mo Carbide MXenes Using Neural Network Potentials and Their Evaluation as Catalysts for Hydrogen Evolution Reaction, MW Mudassir and SG Srinivasan and M Mynam and B Rai, ACS APPLIED MATERIALS & INTERFACES, 17, 1127-1138 (2024). (DOI: 10.1021/acsami.4c16965) (abstract)
Size-Dependent Wetting Contact Angles at the Nanoscale Defined by Equimolar Surfaces and Surfaces of Tension, S Burian and Y Shportun and A Yaroshchuk and L Bulavin and D Lacroix and M Isaiev, SCIENTIFIC REPORTS, 14, 31340 (2024). (DOI: 10.1038/s41598-024-82683-2) (abstract)
Role of lattice distortion on spallation of CoCrCuFeNi high-entropy alloy, JZ Fang and R Li and SL Yao and J Chen and K Wang, JOURNAL OF APPLIED PHYSICS, 136, 245901 (2024). (DOI: 10.1063/5.0241905) (abstract)
A molecular dynamics study of the local structure evolution with temperature in Gd-doped CeO2: Focus on the bond length, S Vives and D Ramel and C Meunier, JOURNAL OF APPLIED PHYSICS, 136, 245106 (2024). (DOI: 10.1063/5.0240023) (abstract)
Metaparticles: Computationally engineered nanomaterials with tunable and responsive properties, M Paesani and IM Ilie, JOURNAL OF CHEMICAL PHYSICS, 161, 244905 (2024). (DOI: 10.1063/5.0232274) (abstract)
Collective behavior in intrinsic polarization switching of PbTiO3 and Pb(Zr,Ti)O3, S Park and R Kim and IA Young, JOURNAL OF APPLIED PHYSICS, 136, 245104 (2024). (DOI: 10.1063/5.0234012) (abstract)
Anisotropy effects on crack path formation at atomistic-continuum scales, TY Hao and ZM Hossain, JOURNAL OF APPLIED PHYSICS, 136, 245102 (2024). (DOI: 10.1063/5.0236938) (abstract)
The importance of sampling the dynamical modes: Reevaluating benchmarks for invariant and equivariant features of machine learning potentials for simulation of free energy landscapes, G Perez-Lemus and YN Xu and YZ Jin and PZ Rico and J de Pablo, JOURNAL OF CHEMICAL PHYSICS, 161, 244703 (2024). (DOI: 10.1063/5.0237399) (abstract)
Short-time collective dynamics of an ionic liquid: A computer simulation study with non-polarizable and polarizable models, and ab initio molecular dynamics, VH Paschoal and MCC Ribeiro, JOURNAL OF CHEMICAL PHYSICS, 161, 244502 (2024). (DOI: 10.1063/5.0242853) (abstract)
How graph neural network interatomic potentials extrapolate: Role of the message-passing algorithm, S Kang, JOURNAL OF CHEMICAL PHYSICS, 161, 244102 (2024). (DOI: 10.1063/5.0234287) (abstract)
High-Throughput Molecular Dynamics Study and Turbidity Analysis on Clustering and Agglomeration of Cellulose Nanocrystals in Suspensions, Y Chen and ZC Yu and G Zhu and H Xu and N Lin, LANGMUIR, 41, 1013-1023 (2024). (DOI: 10.1021/acs.langmuir.4c04310) (abstract)
Bubble Nucleation and Heat Transfer on Three-Dimensional Mixed-Wettable Nanostructured Surfaces: A Molecular Dynamics Study, WJ Zhou and JP Zhao and YL Bai and JJ Wei, LANGMUIR, 41, 885-894 (2024). (DOI: 10.1021/acs.langmuir.4c04203) (abstract)
Exotic Thermoelectric Properties of Coronene-Cyclobutadienoid Graphene Nanoribbons, C Yao and C Kong and HF Feng and Y Dong and L Huang and X Zhang and ZX Song and ZX Guo, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 52-60 (2024). (DOI: 10.1021/acs.jpcc.4c05663) (abstract)
Topological phase transitions in perovskite superlattices driven by temperature, electric field, and doping, JY Yang and S Liu, PHYSICAL REVIEW B, 110, 214112 (2024). (DOI: 10.1103/PhysRevB.110.214112) (abstract)
Algebraic Depletion Interactions in Two-Temperature Mixtures, P Damman and V Démery and G Palumbo and Q Thomas, PHYSICAL REVIEW LETTERS, 133, 267103 (2024). (DOI: 10.1103/PhysRevLett.133.267103) (abstract)
Using Drude Oscillators to Capture Ion Solvation in Generic Coarse- Grained Molecular Dynamics Simulations of Polymer Electrolytes, MD Fan and LM Hall, MACROMOLECULES, 58, 754-766 (2024). (DOI: 10.1021/acs.macromol.4c02082) (abstract)
Control of Electrolyte Desolvation Energy Suppressing the Cointercalation Mechanism and Organic Electrode Dissolution, JH Lee and Y Kim and HW Lee and JH Lee and S Lee and J Choi and WJ Kwak, ACS NANO, 19, 1371-1382 (2024). (DOI: 10.1021/acsnano.4c13999) (abstract)
Fabrication of Nano Copper Highly Conductive and Flexible Printed Electronics by Direct Ink Writing, P Zhang and QH Sun and SY Fang and H Guo and K Liu and LF Zhang and Q Zhu and M Wang, ACS APPLIED MATERIALS & INTERFACES, 17, 1847-1860 (2024). (DOI: 10.1021/acsami.4c14225) (abstract)
Computational Characterization of the Structure, Energy, Strengths, and Fracture Resistances of Symmetric Tilt Grain Boundaries in Ice, H Li and TC Phan and L Zhang and SZ Xu and A Bastawros and H Hu and LM Xiong, ACS APPLIED MATERIALS & INTERFACES, 17, 2541-2555 (2024). (DOI: 10.1021/acsami.4c17074) (abstract)
Influence of Pore Geometry on Wetting Behavior in 2D Nanomaterials for Desalination and Advanced Nanofluidics, AK Verma and BB Sharma, ACS APPLIED NANO MATERIALS, 8, 904-914 (2024). (DOI: 10.1021/acsanm.4c06955) (abstract)
From Ductile to Brittle: Defect-Engineered Mechanical Properties of Metal-Organic Frameworks, B Wang and J Ke and HB Huang and P Ren and J Zhang, ACS APPLIED MATERIALS & INTERFACES, 17, 2666-2677 (2024). (DOI: 10.1021/acsami.4c19632) (abstract)
Kinetic Separation of Siloxanes in Metal-Organic Frameworks, JY Chng and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 910-917 (2024). (DOI: 10.1021/acs.jpcc.4c07065) (abstract)
In Vitro and In-Silico Assessment of Gaussian Curvature-driven Internalization Kinetics of Nanoparticles, PK Pandey and PP Singh and S Khatua and R Ranganathan and A Mishra, ACS APPLIED MATERIALS & INTERFACES, 17, 663-674 (2024). (DOI: 10.1021/acsami.4c18124) (abstract)
Deposition of Water Vapor on Au(001) Substrates: Effect of Temperature and Deposition Frequency, YF Li and HS Cao, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 245-252 (2024). (DOI: 10.1021/acs.jpclett.4c02705) (abstract)
Ultrafast synthesis of highly graphitized carbon foams through water explosion method, PF Huang and ZK Miao and ZK Li and L Chen and Y Li and ZD Liu and JC Zhang and JW Luo and WJ Zhang and WD Liu and XX Zhang and RT Zhu and YA Chen, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 34, 1207-1215 (2024). (DOI: 10.1016/j.pnsc.2024.10.001) (abstract)
Optical Acidity and Basicity Diagnostics of Molten Salt for the Evaluations of Salt Properties and Local Structure, CZ Zhu and J Song and XR Xu and CY Wang and Y Tong and L Lin and SQ Guo and WT Zhou and A Couet and YF Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 398-408 (2024). (DOI: 10.1021/acs.jpcb.4c06956) (abstract)
Molecular Mechanism of Mechanical Breathing in Organic Mixed Ionic- Electronic Conductors, XX Yang and H Sun and XM He and KJ Zhao, MACROMOLECULES, 58, 45-60 (2024). (DOI: 10.1021/acs.macromol.4c01893) (abstract)
Analytical Model for Atomic Relaxation in Twisted Moire
Learning from metastable symmetric-tilt grain boundaries using physics- based descriptors, A Mishra and SA Suresh and SJ Fensin and N Mathew and EM Kober, PHYSICAL REVIEW MATERIALS, 8, 123605 (2024). (DOI: 10.1103/PhysRevMaterials.8.123605) (abstract)
Molecular dynamics study on the nanofriction and wear mechanism of transverse grain boundaries in nickel-based alloys, WH Chen and SB Zhang and Z Bian and M Zheng and J Chen and ZX Zhu, JOURNAL OF MOLECULAR MODELING, 31, 26 (2024). (DOI: 10.1007/s00894-024-06255-x) (abstract)
Molecular dynamic studies of gold nanoparticles in a dental material TEGDMA, BN Amruth and H Somashekarappa and M Maurya and MB Nandaprakash and R Somashekar, JOURNAL OF MOLECULAR MODELING, 31, 27 (2024). (DOI: 10.1007/s00894-024-06248-w) (abstract)
Beyond the Debye-Hückel limit: Toward a general theory for concentrated electrolytes, M Dinpajooh and NN Intan and TT Duignan and E Biasin and JL Fulton and SM Kathmann and GK Schenter and CJ Mundy, JOURNAL OF CHEMICAL PHYSICS, 161, 230901 (2024). (DOI: 10.1063/5.0238708) (abstract)
Graph-Based Modeling and Molecular Dynamics for Ion Activity Coefficient Prediction in Polymeric Ion-Exchange Membranes, P Naghshnejad and GT Marchan and T Olayiwola and R Kumar and JA Romagnoli, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 599-612 (2024). (DOI: 10.1021/acs.iecr.4c02469) (abstract)
Highly Antioxidative Lithium Salt Enables High-Voltage Ether Electrolyte for Lithium Metal Battery, J He and SH Qi and H Wang and JM Ma and N Artrith, ACS APPLIED ENERGY MATERIALS, 8, 343-354 (2024). (DOI: 10.1021/acsaem.4c02463) (abstract)
Dependencies between effective parameters in coarse-grained models for phase separation of DNA-based fluids, SD Karmakar and T Speck, JOURNAL OF CHEMICAL PHYSICS, 161, 234907 (2024). (DOI: 10.1063/5.0232651) (abstract)
Understanding crystallization and amorphization in liquid Ti cooled at different rates: A molecular dynamics simulation study, MP Hazarika and P Bordoloi and A Tripathi and SN Chakraborty, JOURNAL OF CHEMICAL PHYSICS, 161, 234503 (2024). (DOI: 10.1063/5.0241054) (abstract)
Mechanical behavior of zirconium hydride phases: insights from molecular dynamics based simulations, S Patil and A Parashar, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 57, 505302 (2024). (DOI: 10.1088/1361-6463/ad7a86) (abstract)
The dissolution of metal carbonate precipitation under the external electric and magnetic fields: reactive force field molecular dynamics simulation, C Shen and L Lin and M Lan and ZJ Sun and W Zhao and XS Chen, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 57, 505002 (2024). (DOI: 10.1088/1361-6463/ad7a80) (abstract)
Cavitation, Hydrophilicity, and Sorption Hysteresis in C-S-H Pores: Coupled Effects of Relative Humidity and Temperature, F Masara and F Benboudjema and T Honorio, LANGMUIR, 40, 27286-27298 (2024). (DOI: 10.1021/acs.langmuir.4c03223) (abstract)
Dynamic phase transitions dictate the size effect and activity of supported gold catalysts, L Zhou and XP Fu and RX Wang and CX Wang and F Luo and H Yan and Y He and CJ Jia and J Li and JC Liu, SCIENCE ADVANCES, 10, eadr4145 (2024). (DOI: 10.1126/sciadv.adr4145) (abstract)
Anisotropic Interlayer Force Field for Heterogeneous Interfaces of Graphene and h-BN with Transition Metal Dichalcogenides, WW Jiang and R Sofer and X Gao and L Kronik and O Hod and M Urbakh and WG Ouyang, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 1417-1427 (2024). (DOI: 10.1021/acs.jpcc.4c05924) (abstract)
Computational Method for Determining the Excess Chemical Potential Using Liquid-Vapor Phase Coexistence Simulations, AM Fadgen and NA Pizzi and RJ Wigent and PB Moore, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 417-422 (2024). (DOI: 10.1021/acs.jpcb.4c07206) (abstract)
Molecular dynamics investigation of the elastic, mechanical, and anisotropic features of hexagonal (2H) diamond under extreme temperatures, E Güler and S Ugur and M Güler and G Ugur, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES (2024). (DOI: 10.1080/15376494.2024.2445253) (abstract)
Twin Nucleation Mechanism from a Screw Dislocation in BCC-Fe, J Veerababu and G Sainath and A Nagesha, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 78, 13 (2024). (DOI: 10.1007/s12666-024-03490-x) (abstract)
Crystallization and Heterogeneous Local Stress Distribution in Hydrogen-Bonded Polymers: Molecular Dynamics Simulations of Polyamide 6 (PA6), R Chen and XF Song and PJ In't Veld and CF Luo, MACROMOLECULES, 58, 424-438 (2024). (DOI: 10.1021/acs.macromol.4c02182) (abstract)
Bending Moire in Twisted Bilayer Graphene, ZB Zhu and Y Hou and HA Wu and YB Zhu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 45-52 (2024). (DOI: 10.1021/acs.jpclett.4c02981) (abstract)
Cold-Welding Mechanism and Tensile Behaviors of Cu-Al Nanowires: A Molecular Dynamics Simulation, ZH Guo and D Chen and LZ Li and DT Zheng and HS Zhao and ZC Zhao, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 837-848 (2024). (DOI: 10.1021/acs.jpcc.4c06953) (abstract)
Investigating the Influence of the Spacer Length on Anion-Exchange Membrane Properties Using a Reactive Molecular Model, T Flottat and B Latour and F Goujon and P Hauret and P Malfreyt, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 343-352 (2024). (DOI: 10.1021/acs.jpcc.4c07011) (abstract)
Development of a Helmholtz free energy equation of state for fluid and solid phases via artificial neural networks, G Chaparro and EA Müller, COMMUNICATIONS PHYSICS, 7, 406 (2024). (DOI: 10.1038/s42005-024-01892-3) (abstract)
Generalized Assembly of Semiconductor-Molecule Superlattices, DA Peterson and TW Farnsworth and AH Woomer and ZS Fishman and SH Shapiro and RC Radomsky and EA Barron and JR Thompson and SC Warren, CHEMISTRY OF MATERIALS, 37, 119-128 (2024). (DOI: 10.1021/acs.chemmater.4c02165) (abstract)
Interfacial Mechanical Behavior of Cellulose Nanocrystals and Chitosan, XR Zheng and YS Li and SH Xu and HM Yang and Y Zhang, MACROMOLECULES, 58, 803-815 (2024). (DOI: 10.1021/acs.macromol.4c02323) (abstract)
De novo design of polymer electrolytes using GPT-based and diffusion- based generative models, ZZ Yang and WK Ye and XY Lei and D Schweigert and HK Kwon and A Khajeh, NPJ COMPUTATIONAL MATERIALS, 10, 296 (2024). (DOI: 10.1038/s41524-024-01470-9) (abstract)
Data efficient machine learning potentials for modeling catalytic reactivity via active learning and enhanced sampling, S Perego and L Bonati, NPJ COMPUTATIONAL MATERIALS, 10, 291 (2024). (DOI: 10.1038/s41524-024-01481-6) (abstract)
Tailoring thermal transport and confinement effect of GaN/Si3N4 nanowires utilizing core-shell architecture, YT Yang and KP Yuan and ZL Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 36, 505301 (2024). (DOI: 10.1088/1361-648X/ad7567) (abstract)
Vibronics of multi-material nanopillared membranes and impact on the thermal conductivity, LN Yang and M Hussein, JOURNAL OF PHYSICS- CONDENSED MATTER, 36, 505303 (2024). (DOI: 10.1088/1361-648X/ad6b6c) (abstract)
Effect of bismuth on the microstructural evolution and properties of single-crystal Fe during rolling: a molecular dynamics study, MH Liu and FZ Wang and Y Fan and P Li and GY Li and ZW Chen and K Jiang and H Wu, JOURNAL OF MOLECULAR MODELING, 31, 24 (2024). (DOI: 10.1007/s00894-024-06253-z) (abstract)
Overcoming Inaccuracies in Machine Learning Interatomic Potential Implementation for Ionic Vacancy Simulations, P Wisesa and WA Saidi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 31-37 (2024). (DOI: 10.1021/acs.jpclett.4c02934) (abstract)
Uncover Chemical Processes for Silica Surfaces Exposed to Atomic Oxygen Using ReaxFF Reactive Molecular Dynamics, XB Ye and SW Hu and G Zhang and YB Yan and QH Sun and Y Hu, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 219-231 (2024). (DOI: 10.1021/acs.jpcc.4c05596) (abstract)
Continuum-Particle Coupling for Polymer Simulations, S Norouzi and R Furge and H Eslami and F Müller-Plathe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21, 358-373 (2024). (DOI: 10.1021/acs.jctc.4c01332) (abstract)
Reactant-Induced Dynamic Active Sites on Cu Catalysts during the Water- Gas Shift Reaction, PF Hou and Q Yu and F Luo and JC Liu, ACS CATALYSIS, 15, 352-360 (2024). (DOI: 10.1021/acscatal.4c05338) (abstract)
Artificial Nanovesicles Derived from Cells: A Promising Alternative to Extracellular Vesicles, SY Lou and W Hu and PY Wei and DD He and P Fu and KJ Ding and ZY Chen and ZX Dong and JP Zheng and KZ Wang, ACS APPLIED MATERIALS & INTERFACES, 17, 22-41 (2024). (DOI: 10.1021/acsami.4c12567) (abstract)
Investigation of Polymer Chain Diffusion Behavior in Thin Slits Formed by Patch-Patterned Surfaces: Influence of Patch Properties, HN Zhang and GA Wang and HK Qi and QH Yang and MB Luo, LANGMUIR, 40, 27659-27666 (2024). (DOI: 10.1021/acs.langmuir.4c04264) (abstract)
Numerical Study of Neutral and Charged Microgel Suspensions: From Single-Particle to Collective Behavior, G Del Monte and E Zaccarelli, PHYSICAL REVIEW X, 14, 041067 (2024). (DOI: 10.1103/PhysRevX.14.041067) (abstract)
Polyvalent machine-learned potential for cobalt: From bulk to nanoparticles, M Bideault and J Creuze and R Asahi and E Wimmer, PHYSICAL REVIEW MATERIALS, 8, 123803 (2024). (DOI: 10.1103/PhysRevMaterials.8.123803) (abstract)
Computer-aided drug discovery: From traditional simulation methods to language models and quantum computing, ZR Pei, CELL REPORTS PHYSICAL SCIENCE, 5, 102334 (2024). (DOI: 10.1016/j.xcrp.2024.102334) (abstract)
Influence of Number and Strength of Hydrogen Bonds on Fracture Property and Microscopic Mechanisms of Associative Hydrogen-Bonded Polymers via Molecular Dynamics Simulation, YL Wang and RB Ma and BH Wang and X Liu and XY Zhao and L Liu and LQ Zhang and YY Gao, LANGMUIR, 40, 27501-27510 (2024). (DOI: 10.1021/acs.langmuir.4c03879) (abstract)
Data-Efficient Multifidelity Training for High-Fidelity Machine Learning Interatomic Potentials, J Kim and J Kim and J Kim and J Lee and Y Park and Y Kang and S Han, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 1042-1054 (2024). (DOI: 10.1021/jacs.4c14455) (abstract)
Relaxation Dynamics of Entangled Linear Polymer Melts via Molecular Dynamics Simulations, AF Behbahani and F Schmid, MACROMOLECULES, 58, 767-786 (2024). (DOI: 10.1021/acs.macromol.4c02168) (abstract)
Kinetic network modeling with molecular simulation inputs: A proton- coupled phosphate symporter, Y Liu and CH Li and M Gupta and RM Stroud and GA Voth, BIOPHYSICAL JOURNAL, 123, 4191-4199 (2024). (DOI: 10.1016/j.bpj.2024.03.035) (abstract)
Correlated Mg-Ion and Electron Transport in Polyanionic Co and Ni Silicate Electrodes: A Paddle Wheel-like Rotation-Induced Process, R Panigrahi and BS Mallik, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 95-106 (2024). (DOI: 10.1021/acs.jpcc.4c06664) (abstract)
Synergetic Effects of Soil Organic Matter Components During Interactions with Minerals, O Qafoku and A Andersen and Q Zhao and ST Mergelsberg and WR Kew and EK Eder and CT Resch and EB Graham and NP Qafoku, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 58, 23018-23030 (2024). (DOI: 10.1021/acs.est.4c07380) (abstract)
2D Carbon Phosphide for Trapping Sulfur in Rechargeable Li-S Batteries: Structure Design and Interfacial Chemistry, N Khossossi and M Lemaalem and T Zafer and A Mahmoud and P Dey, ACS APPLIED MATERIALS & INTERFACES, 17, 930-942 (2024). (DOI: 10.1021/acsami.4c15372) (abstract)
Temperature-Dependent Formation of Carbon Nanodomains in Silicon Oxycarbide Glass-A Reactive Force Field MD Study, BM Kriesche and FRS Purtscher and BE Hörfarter and T Stüewe and V Greussing and B Friedel and E Portenkirchner and TS Hofer, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 552-561 (2024). (DOI: 10.1021/acs.jpcc.4c05132) (abstract)
Orientational Disorder and Molecular Correlations in Hybrid Organic- Inorganic Perovskites: From Fundamental Insights to Technological Applications, C Escorihuela-Sayalero and A Sanuy and LC Pardo and C Cazorla, ACS APPLIED MATERIALS & INTERFACES, 17, 1428-1440 (2024). (DOI: 10.1021/acsami.4c12762) (abstract)
Dislocation dynamics in Ni: Parameterizing dislocation trajectories from atomistic simulations, G Anis and T Hudson and P Brommer, PHYSICAL REVIEW MATERIALS, 8, 123604 (2024). (DOI: 10.1103/PhysRevMaterials.8.123604) (abstract)
Enhancing Malicious Activity Detection in IoT-Enabled Network and IoMT Systems Through Meta-Heuristic Optimization and Machine Learning, S Mahato and MS Obaidat and S Dutta and D Giri and MS Hossain, IEEE INTERNET OF THINGS JOURNAL, 11, 39958-39970 (2024). (DOI: 10.1109/JIOT.2024.3452421) (abstract)
Molecular Dynamics Simulation Study on the Thermal Conductivity of Zeolitic Imidazolate Framework/n-Eicosane Composite Phase Change Materials, ZJ Tan and T Wu and YJ Qiao and RH Cheng and W Li and WX Wu, ACTA CHIMICA SINICA, 82, 1193-1201 (2024). (DOI: 10.6023/A24090259) (abstract)
Mechanical and thermodynamic routes to the liquid-liquid interfacial tension and mixing free energy by molecular dynamics, R Ogawa and H Kusudo and T Omori and ER Smith and L Joly and S Merabia and Y Yamaguchi, JOURNAL OF CHEMICAL PHYSICS, 161, 224708 (2024). (DOI: 10.1063/5.0238862) (abstract)
Calculation of thermodynamic properties of helium using path integral Monte Carlo simulations in the NpT ensemble and ab initio potentials, P Marienhagen and K Meier, JOURNAL OF CHEMICAL PHYSICS, 161, 224110 (2024). (DOI: 10.1063/5.0243210) (abstract)
On the increase of the melting temperature of water confined in one- dimensional nano-cavities, F Della Pia and AD Zen and V Kapil and FL Thiemann and D Alfe and A Michaelides, JOURNAL OF CHEMICAL PHYSICS, 161, 224706 (2024). (DOI: 10.1063/5.0239452) (abstract)
How to define temperature in active systems?, L Hecht and L Caprini and H Löwen and B Liebchen, JOURNAL OF CHEMICAL PHYSICS, 161, 224904 (2024). (DOI: 10.1063/5.0234370) (abstract)
Inference of non-exponential kinetics through stochastic resetting, O Blumer and S Reuveni and B Hirshberg, JOURNAL OF CHEMICAL PHYSICS, 161, 224104 (2024). (DOI: 10.1063/5.0243783) (abstract)
A nonequilibrium kinetic model of high-resolution vibrational energy transfer in RDX from selective IR excitation, ZY Liu and IG Batyrev and EFC Byrd and PW Chung, JOURNAL OF CHEMICAL PHYSICS, 161, 224703 (2024). (DOI: 10.1063/5.0239140) (abstract)
Heterogeneous Cluster Energetics and Nonlinear Thermodynamic Response in Supercritical Fluids, JC Fan and N Ly and M Ihme, PHYSICAL REVIEW LETTERS, 133, 248001 (2024). (DOI: 10.1103/PhysRevLett.133.248001) (abstract)
Numerical evaluation of the effect of the twist angle on phonon hydrodynamics in twisted bilayer graphene, NX Yang and RK Chen and YN Liu and WN Ren and SQ Hu, PHYSICAL REVIEW B, 110, 245305 (2024). (DOI: 10.1103/PhysRevB.110.245305) (abstract)
Structure-controlled slow dynamics in Al-Mg melts, FQ Huang and XD Wang and LST Huang and JR Ma and YJ Jiang and HS Liu and JL Hu and HL Peng and B Zhang, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 34, 3471-3485 (2024). (DOI: 10.1016/S1003-6326(24)66620-3) (abstract)
Nanoarchitectonics and Simulation on the Molecular-Level Interactions between p-Sulfonic Acid Calix4arene and Langmuir Monolayers Representing Healthy and Cancerous Cell Membranes, EC Wrobel and LS de Lara and A de Fátima and ON Jr Oliveira, LANGMUIR, 40, 27010-27027 (2024). (DOI: 10.1021/acs.langmuir.4c03948) (abstract)
Molecular dynamics simulation of the microscopic mechanism of argon- based gold nanofluids, L Zhang and JB Song and TY Lu and HF Liu and HR Wang and YY Jing, JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 149, 15223-15242 (2024). (DOI: 10.1007/s10973-024-13858-2) (abstract)
Bipyridine-Containing Optically Active π-Conjugated Polymers Derived from Amino Alcohols: Examination of the Higher-Order Structures, Chiral Recognition, and Metal Coordination Based on Quantum Mechanical and Molecular Dynamics Calculations, M Hosotani and T Sotani and H Sogawa and F Sanda, JOURNAL OF PHYSICAL CHEMISTRY A, 128, 11020-11029 (2024). (DOI: 10.1021/acs.jpca.4c06980) (abstract)
Turbulent flow over random sphere packs - an investigation by pore- resolved direct numerical simulation, SV Wenczowski and M Manhart, JOURNAL OF FLUID MECHANICS, 1001, A29 (2024). (DOI: 10.1017/jfm.2024.498) (abstract)
Measuring Thread Timing to Assess the Feasibility of Early-Bird Message Delivery Across Systems and Scales, WP Marts and MGF Dosanjh and W Schonbein and S Levy and PG Bridges, CONCURRENCY AND COMPUTATION- PRACTICE & EXPERIENCE, 37, e8342 (2024). (DOI: 10.1002/cpe.8342) (abstract)
Cl-Doped Cubic K3SbS4 as a Solid-State Electrolyte for K-Ion Batteries with Ultrafast Ionic Conductivity, RY Zhang and YJ Zhou and SF Xu and LY Wang and D Xu and WB Li and X Meng and X Yang and Y Zeng and F Du, CHEMISTRY OF MATERIALS, 36, 11958-11965 (2024). (DOI: 10.1021/acs.chemmater.4c02575) (abstract)
Data-Driven Theoretical Design of Anion Cluster-Based Sodium Antiperovskite Superionic Conductors, CH Guan and HR Jing and Y Yang and RX Ouyang and H Zhu, ACS APPLIED MATERIALS & INTERFACES, 16, 70665-70674 (2024). (DOI: 10.1021/acsami.4c16856) (abstract)
Recent Advances in Simulation Software and Force Fields: Their Importance in Theoretical and Computational Chemistry and Biophysics, C Chipot, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 12023-12026 (2024). (DOI: 10.1021/acs.jpcb.4c06231) (abstract)
Molecular Simulations of Quantized Lamellar Thickening in Polyethylenes with Regularly Spaced Brominated Groups, K Gabana and GA Gehring and H Meyer and G Ungar and XB Zeng and WS Fall, MACROMOLECULES, 57, 11311-11321 (2024). (DOI: 10.1021/acs.macromol.4c02209) (abstract)
Spatiotemporal characterization of water diffusion anomalies in saline solutions using machine learning force field, JW Yu and S Kim and JH Ryu and WB Lee and TJ Yoon, SCIENCE ADVANCES, 10, eadp9662 (2024). (DOI: 10.1126/sciadv.adp9662) (abstract)
Effect of Variations of Amine Content and Network Branching on Thermomechanical Properties of Epoxy Systems, MR Kelly and A Kroyan and I Hallsteinsen and SK Schnell and HL Lein, ACS OMEGA, 9, 50414-50426 (2024). (DOI: 10.1021/acsomega.4c07413) (abstract)
Negative correlation between cross-plane bonding strength and in-plane thermal transport in bent van der Waals materials, S Qiao and Y Tao and L Yang, PHYSICAL REVIEW B, 110, 245411 (2024). (DOI: 10.1103/PhysRevB.110.245411) (abstract)
Molecular Mechanisms of Solvation Force for Aqueous Systems, Z Xu and H Li and M Ma, NANO LETTERS, 24, 16239-16244 (2024). (DOI: 10.1021/acs.nanolett.4c03954) (abstract)
Direct manipulation of diffusion in colloidal glasses via controlled generation of quasi-particle-like defects, YD Wang and C Xiao and A Kumar and YH Shi and CS Lee and KC Lam and MK Fung and CH Chan and YH Tsang and B Li and CH Lam and CT Yip, PHYSICAL REVIEW E, 110, 064603 (2024). (DOI: 10.1103/PhysRevE.110.064603) (abstract)
Evolution of flat bands in MoSe2/WSe2 moiré lattices: A study combining machine learning and band unfolding methods, SG Yang and JX Chen and CF Liu and MX Chen, PHYSICAL REVIEW B, 110, 235410 (2024). (DOI: 10.1103/PhysRevB.110.235410) (abstract)
Dissolution of gas-filled bubbles under heavy ions irradiation, XX Han and JY Li and X Meng and Y Song and YT Yang and CH Zhang, MATERIALS & DESIGN, 248, 113518 (2024). (DOI: 10.1016/j.matdes.2024.113518) (abstract)
Computationally aided design of single-ion-conducting block copolymer electrolytes to boost lithium-ion conductivity, ZC Song and XJ Ma and CY Huang and FX Xu and SQ Fang and ZX Peng and R Zhang, POLYMER INTERNATIONAL (2024). (DOI: 10.1002/pi.6735) (abstract)
Interfacial Characteristics of Ice-Supporting Substrates via Molecular Dynamics Simulations, EN Skountzos and A Ravichandran and JW Lawson, LANGMUIR, 40, 26864-26874 (2024). (DOI: 10.1021/acs.langmuir.4c03106) (abstract)
Ion Migration at Metal Halide Perovskite Grain Boundaries Elucidated with a Machine Learning Force Field, MR Samatov and DY Liu and L Zhao and EA Kazakova and DA Abrameshin and A Das and AS Vasenko and OV Prezhdo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 12362-12369 (2024). (DOI: 10.1021/acs.jpclett.4c03332) (abstract)
Probing the Nanostructure and Reactivity of Epoxy-Amine Interphases, S Morsch and YW Liu and K Harris and FR Siperstein and C Di Lullo and P Visser and S Lyon, ACS APPLIED MATERIALS & INTERFACES, 16, 70097-70107 (2024). (DOI: 10.1021/acsami.4c17387) (abstract)
Thermal switching across the ultrafast amorphous to crystalline transition in Sc0.2Sb2Te3, C Wang and Y Chen, PHYSICAL REVIEW B, 110, 214202 (2024). (DOI: 10.1103/PhysRevB.110.214202) (abstract)
Free Energy Profiles of Monomeric Species in MOFs for Predicting Thermal Stability of MOF-Polymer Systems, S Raj and YJ Colón, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 63, 21901-21906 (2024). (DOI: 10.1021/acs.iecr.4c03228) (abstract)
Effect of initial geometry on crumpled thin shells, CY Lyu and HY Huang and HCF Chiang and TM Hong, PHYSICAL REVIEW E, 110, 064802 (2024). (DOI: 10.1103/PhysRevE.110.064802) (abstract)
Nucleation study of AlN crystal growth on 6H-SiC substrates using the MOCVD, ZQ Lu and YN Wang and LH Wang and Y Xu and YH Liu and K Xu, APPLIED PHYSICS LETTERS, 125, 242101 (2024). (DOI: 10.1063/5.0238459) (abstract)
Atomic Distribution and Strain in Decahedral Multimetallic Nanoparticles, JJV Salazar and DB Uribe and JP Palomares-Báez and CER da Silva and JLR López and JM Montejano-Carrizales and MJ Yacamán, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 21836-21845 (2024). (DOI: 10.1021/acs.jpcc.4c06508) (abstract)
Pulsed-wave laser additive manufacturing of CrCoNi medium-entropy alloys with high strength and ductility, SB Gao and WM Ji and Q Zhu and A Jarloev and XJ Shen and XY Bai and CY Zhu and YZ Lek and ZM Xiao and K Zhou, MATERIALS TODAY, 81, 36-46 (2024). (DOI: 10.1016/j.mattod.2024.10.004) (abstract)
Effects of irradiation-induced voids on confined layer slips in metallic nanolaminates, M Fani and L Cervantes and A Raj and SZ Xu, JOURNAL OF CHEMICAL PHYSICS, 161, 214702 (2024). (DOI: 10.1063/5.0241799) (abstract)
Machine learning-assisted investigation on the thermal transport of β-Ga2O3 with vacancy, SL Dong and GW Zhang and GZ Zhang and X Lan and XY Wang and GM Xin, JOURNAL OF CHEMICAL PHYSICS, 161, 214705 (2024). (DOI: 10.1063/5.0237656) (abstract)
relentless: Transparent, reproducible molecular dynamics simulations for optimization, AN Sreenivasan and CL Petix and ZM Sherman and MP Howard, JOURNAL OF CHEMICAL PHYSICS, 161, 212502 (2024). (DOI: 10.1063/5.0233683) (abstract)
Structural transitions of calcium carbonate by molecular dynamics simulation, E Sidler and R Cabriolu, JOURNAL OF CHEMICAL PHYSICS, 161, 214707 (2024). (DOI: 10.1063/5.0233713) (abstract)
Recasting the wobbling-in-a-cone model for the rotational anisotropy of phenylselenocyanate in poly(methyl methacrylate): Effect of internal bond rotation and polymer segmental motion, S Palchowdhury and S Mondal and K Kwak and MH Cho, JOURNAL OF CHEMICAL PHYSICS, 161, 214112 (2024). (DOI: 10.1063/5.0239896) (abstract)
Data-assimilated crystal growth simulation for multiple crystalline phases, Y Kubo and R Sato and YS Zhao and T Ishikawa and S Tsuneyuki, JOURNAL OF CHEMICAL PHYSICS, 161, 214113 (2024). (DOI: 10.1063/5.0223390) (abstract)
Thermophysical properties of undercooled Zr-Fe-Nb alloys investigated by electrostatic levitation and molecular dynamics calculation, DD Zuo and J Chang and DN Liu and H Liao and HP Wang, JOURNAL OF APPLIED PHYSICS, 136, 215102 (2024). (DOI: 10.1063/5.0234984) (abstract)
Atomistic modeling of hydrogen embrittlement at grain boundaries of Mg, L Liu and LN Li and X Liu and XD Shu and C Xie, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 33, 9762-9773 (2024). (DOI: 10.1016/j.jmrt.2024.11.240) (abstract)
The Role of a Diluent in Deformation-Induced Bonding of Glassy Polymer Bidisperse Blends, A Vallabh and JG Tsavalas, MACROMOLECULES, 57, 11438-11449 (2024). (DOI: 10.1021/acs.macromol.4c01185) (abstract)
The Behaviors of Interfacial Nanobubbles on Flat or Rough Electrode Surfaces in Electrochemistry, ZJ Guo and YT Feng and HH Zhang and Q Wang and XR Zhang and LM Wang, LANGMUIR, 40, 26661-26671 (2024). (DOI: 10.1021/acs.langmuir.4c03771) (abstract)
Dynamics of Nanoparticles in Solutions of Semiflexible Ring Polymers, SB Kotkar and R Poling-Skutvik and MP Howard and A Nikoubashman and JC Conrad and JC Palmer, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 12586-12596 (2024). (DOI: 10.1021/acs.jpcb.4c05674) (abstract)
Constructing Predictive Implicit Solvent Models: Insights from Exploring Potential Parameter Space and Property Predictions, D Zhang and M Deng and CC Li and QH Ren and ZC Fan, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 12517-12532 (2024). (DOI: 10.1021/acs.jpcb.4c05190) (abstract)
A molecular dynamics simulation study of paraquat intercalated montmorillonite, HT Su and YC Zhang and XD Liu and QF Hou and XC Lu, CLAYS AND CLAY MINERALS, 72, e29 (2024). (DOI: 10.1017/cmn.2024.13) (abstract)
Elucidating the Impact of Cis-Trans Organic Structure Directing Agent Isomer Ratios on the Aluminum Distribution Within SSZ-39, CE Umhey and JW Guo and Z Cui and DF Shantz and A Kulkarni and JS Mcewen, CHEMISTRY OF MATERIALS, 36, 11852-11862 (2024). (DOI: 10.1021/acs.chemmater.4c02175) (abstract)
Long-Range Surface Forces in Salt-in-Ionic Liquids, XH Zhang and ZAH Goodwin and AG Hoane and A Deptula and DM Markiewitz and N Molinari and QL Zheng and H Li and M Mceldrew and B Kozinsky and MZ Bazant and C Leal and R Atkin and AA Gewirth and MW Rutland and RM Espinosa-Marzal, ACS NANO, 18, 34007-34022 (2024). (DOI: 10.1021/acsnano.4c09355) (abstract)
Deep Eutectic Solvents Meet Non-Aqueous Cosolvents: A Modeling and Simulation Perspective-A Tutorial Review, LD Engelbrecht and N Cibotariu and XY Ji and A Laaksonen and F Mocci, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 70, 19-43 (2024). (DOI: 10.1021/acs.jced.4c00505) (abstract)
Nontrivial impact of interlayer coupling on thermal conductivity: Opposing trends in in-plane and out-of-plane phonons, HF Feng and B Liu and JL Bai and X Zhang and ZX Song and ZX Guo, PHYSICAL REVIEW B, 110, 214304 (2024). (DOI: 10.1103/PhysRevB.110.214304) (abstract)
A new approach in generating stable crack propagation at twisted bilayer graphene/hBN heterostructures, L Fan and JH Zheng and XY Cai, ISCIENCE, 27, 111387 (2024). (DOI: 10.1016/j.isci.2024.111387) (abstract)
Granular flows over normally vibrated inclined bases, P Sonar and A Bhateja and I Sharma, PHYSICAL REVIEW FLUIDS, 9, 124304 (2024). (DOI: 10.1103/PhysRevFluids.9.124304) (abstract)
A review of organic phase change materials and their adaptation for thermal energy storage, A Yadav and AK Pandey and M Samykano and B Kalidasan and Z Said, INTERNATIONAL MATERIALS REVIEWS (2024). (DOI: 10.1177/09506608241292406) (abstract)
Dynamic Behaviors of Confined Lubricant Molecules Explored via Molecular Dynamics Simulations, DJ Liu and ZL Liu and JY Wang and NZ Kudaibergenov and JJ Wei and F Chen, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 63, 22118-22133 (2024). (DOI: 10.1021/acs.iecr.4c02923) (abstract)
NiCo identifies extrinsic drivers of cell state modulation by niche covariation analysis, A Agrawal and S Thomann and S Basu and D Grün, NATURE COMMUNICATIONS, 15, 10628 (2024). (DOI: 10.1038/s41467-024-54973-w) (abstract)
Microscopic impacts of ultrasonic vibration on interfacial strength of SiCp/Al composites, ZJ Yuan and DH Xiang and PC Peng and CS Song and JL Sang and Y Zhang and GF Gao and B Zhao, CHINESE JOURNAL OF AERONAUTICS, 37, 574-587 (2024). (DOI: 10.1016/j.cja.2024.09.041) (abstract)
Bottom-up Multiscale Simulation of Nonlinear Rheology for Entangled Polymer Melts: Using Atactic Polystyrene as An Example, HY Liang and K Yoshimoto and SJ Rowan and JJ de Pablo, MACROMOLECULES, 57, 11808-11817 (2024). (DOI: 10.1021/acs.macromol.4c01503) (abstract)
Machine Learning-Predicted Ternary Molybdenum Chalcogenophosphides for High-Efficiency Hydrogen Evolution Catalysis, HG Abbas and JR Hahn, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 322-331 (2024). (DOI: 10.1021/acs.jpcc.4c06879) (abstract)
Molecular Dynamics Simulation of Zeolite-Assisted Pyrolysis of Polystyrene: Material Selection and Mechanistic Insights, SX Ma and CL Zou and BR Bakshi and LC Lin, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 63, 21907-21917 (2024). (DOI: 10.1021/acs.iecr.4c03488) (abstract)
Comediation of voltage gating and ion charge in MXene membrane for controllable and selective monovalent cation separation, X Wang and HG Zhang and GL Wei and JJ Xing and S Chen and X Quan, SCIENCE ADVANCES, 10, eado3998 (2024). (DOI: 10.1126/sciadv.ado3998) (abstract)
Mechanistic investigation of the surface blackening phenomenon in GH3625 nickel-based superalloy, ZC Cheng and Y Yang and WZ Sun and A Jiang and Y Han and W Yu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 33, 9703-9715 (2024). (DOI: 10.1016/j.jmrt.2024.12.023) (abstract)
In situ study on the orientation and strain-rate correlation mechanism of hydrogen embrittlement behavior of ferrite under shear stress, LX Li and LS Liang and YH Wang and JY Liu and MH Sun and P Zhao and JH Hu and GT Xu and G Wang and K Xu, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 33, 9674-9692 (2024). (DOI: 10.1016/j.jmrt.2024.11.271) (abstract)
Mechanical characteristics of WC-Co polycrystalline under local E-beam irradiation via molecular dynamics simulations, T Yi, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 38, 6769-6780 (2024). (DOI: 10.1007/s12206-024-1130-9) (abstract)
Simultaneously Enhanced Damping and Stiffness of Amorphous Diaphite, ZT Zhang and HA Wu and YB Zhu, ACS NANO, 18, 34312-34321 (2024). (DOI: 10.1021/acsnano.4c12790) (abstract)
Direct observation of ultrafast cluster dynamics in supercritical carbon dioxide using X-ray Photon Correlation Spectroscopy, A Majumdar and HY Li and P Muhunthan and A Späh and S Song and YW Sun and M Chollet and D Sokaras and DL Zhu and M Ihme, NATURE COMMUNICATIONS, 15, 10540 (2024). (DOI: 10.1038/s41467-024-54782-1) (abstract)
Illite Dissolution under Sodium Hydroxide Solution: Insights from Reactive Molecular Dynamics, WG Ma and WH Yuan and P Wang and X Liu and YQ Wang, ACS OMEGA, 9, 49377-49386 (2024). (DOI: 10.1021/acsomega.4c06758) (abstract)
Influence of ultrafast laser processing on amorphous structures - based on molecular dynamics simulation, SJ Liu and JQ Liu and JL Liu and JY Chen, RSC ADVANCES, 14, 38888-38897 (2024). (DOI: 10.1039/d4ra06905f) (abstract)
Universal moiré buckling of freestanding 2D bilayers, J Wang and E Tosatti, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2418390121 (2024). (DOI: 10.1073/pnas.2418390121) (abstract)
Self-Diffusion in Bulk Lithium and Sodium and Its Impact on the Whisker Growth during Electrodeposition, AV Sergeev and YO Kondratyeva and KO Borodin and LV Yashina, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 171, 120508 (2024). (DOI: 10.1149/1945-7111/ad9991) (abstract)
Enhancing Toughness and Microstructural Memory by Coupling Crystallinity, Elasticity, and Plasticity in Layered Materials Composed of Liquid Crystalline Oligomers, MK Das and FA Escobedo, MACROMOLECULES, 57, 11550-11564 (2024). (DOI: 10.1021/acs.macromol.4c01919) (abstract)
Dynamic Correlation Analysis between Stress-Strain Curve and Polymer Film Structure Using Persistent Homology, R Sato and S Kawakami and H Ejima and T Ujii and K Sato and T Ichiki and Y Shibuta, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 10798-10806 (2024). (DOI: 10.1021/acs.jctc.4c01418) (abstract)
Solar Wind Irradiation of Methane and Methane-Water Ices: A Molecular Dynamics Approach, A Ricca and JB Haskins, ACS EARTH AND SPACE CHEMISTRY, 8, 2509-2521 (2024). (DOI: 10.1021/acsearthspacechem.4c00225) (abstract)
Impact of mixing and configurational entropies on the entropy-driven potential of mean force, SQ Zhou, CHINESE JOURNAL OF PHYSICS, 92, 1576-1592 (2024). (DOI: 10.1016/j.cjph.2024.11.020) (abstract)
Predicting the diffusion coefficients of rejuvenators into bitumens using molecular dynamics, machine learning, and force field atom types, EI Assaf and XY Liu and P Lin and SS Ren and S Erkens, MATERIALS & DESIGN, 248, 113502 (2024). (DOI: 10.1016/j.matdes.2024.113502) (abstract)
Reactive molecular dynamics simulation on DNA double-strand breaks induced by hydrogen elimination, H Nakamura and K Ishiguro and A Nakata and S Usami and S Saito and S Fujiwara, JAPANESE JOURNAL OF APPLIED PHYSICS, 63, 12SP09 (2024). (DOI: 10.35848/1347-4065/ad8b54) (abstract)
Dynamics of two-dimensional water flow in angstrom-scale mono and hybrid channels, CZ Sun and QY Wang and M Neek-Amal and RF Zhou and BF Bai, PHYSICAL REVIEW FLUIDS, 9, 124201 (2024). (DOI: 10.1103/PhysRevFluids.9.124201) (abstract)
Critical Solvation Structures Arrested Active Molecules for Reversible Zn Electrochemistry, JJ Zheng and B Zhang and X Chen and WY Hao and J Yao and JY Li and Y Gan and XF Wang and XT Liu and Z Wu and YW Liu and L Lv and L Tao and P Liang and X Ji and H Wang and HZ Wan, NANO-MICRO LETTERS, 16, 145 (2024). (DOI: 10.1007/s40820-024-01361-0) (abstract)
Enabling an Inorganic-Rich Interface via Cationic Surfactant for High- Performance Lithium Metal Batteries, ZJ Sun and JL Yang and HF Xu and CL Jiang and YX Niu and X Lian and Y Liu and RQ Su and DY Liu and Y Long and M Wang and JY Mao and HT Yang and BH Cui and YK Xiao and GW Chen and Q Zhang and ZX Xing and JS Pan and G Wu and W Chen, NANO-MICRO LETTERS, 16, 141 (2024). (DOI: 10.1007/s40820-024-01364-x) (abstract)
Insight on molecular interactions in shrinkage of Na-montmorillonite clay by molecular dynamics simulation, WQ Feng and K Al-Zaoari and ZJ Chen, GEOMECHANICS AND GEOPHYSICS FOR GEO-ENERGY AND GEO-RESOURCES, 10, 109 (2024). (DOI: 10.1007/s40948-024-00828-z) (abstract)
Interactions between basal < a > dislocation and 11(2) over bar 2 twin boundary in HCP metal: A molecular dynamics study, SL Hu and HH Chen and Z Zhang, MATERIALS TODAY COMMUNICATIONS, 41, 110193 (2024). (DOI: 10.1016/j.mtcomm.2024.110193) (abstract)
Molecular Simulation of Contact/Separation Behavior of Platinum Surfaces with Adsorbed Acetylenes, CH Li and FL Duan, TRIBOLOGY LETTERS, 72, 116 (2024). (DOI: 10.1007/s11249-024-01917-6) (abstract)
Local structure and thermophysical property prediction for CaCl2-KCl molten salt with machine learning potentials, Y Xie and M Bu and GM Lu, MATERIALS TODAY COMMUNICATIONS, 41, 110243 (2024). (DOI: 10.1016/j.mtcomm.2024.110243) (abstract)
Role of terminal beads in fracture of topological gels: A coarse- grained molecular dynamics study, J Liu and ZC Yu and D Li, MATERIALS TODAY COMMUNICATIONS, 41, 110341 (2024). (DOI: 10.1016/j.mtcomm.2024.110341) (abstract)
Neural network interatomic potential-driven analysis of phase stability in Ti-V alloys at the atomistic scale, MS Nitol and DE Dickel and SJ Fensin, MATERIALS TODAY COMMUNICATIONS, 41, 110332 (2024). (DOI: 10.1016/j.mtcomm.2024.110332) (abstract)
Effect of crystallographic orientation on mechanical properties of Al0.25CoCrFeNi high entropy alloy under tension, KR Lin and PJ Tao and RK Liu and ZY Huang and ZS Xiong, MATERIALS TODAY COMMUNICATIONS, 41, 110306 (2024). (DOI: 10.1016/j.mtcomm.2024.110306) (abstract)
Atomic-scale investigation on the mechanical behaviors of the γ ′ / γ " co-precipitates compounds in Ni-based superalloys, LL Yang and K Sun and L Zhang and YL Fu, MATERIALS TODAY COMMUNICATIONS, 41, 110204 (2024). (DOI: 10.1016/j.mtcomm.2024.110204) (abstract)
Research on the anti-ablation performance of TiC particle reinforced aluminum matrix composite coating, CL Fan and L Zhang and SS Liu and G Wang and L Zou, MATERIALS TODAY COMMUNICATIONS, 41, 110379 (2024). (DOI: 10.1016/j.mtcomm.2024.110379) (abstract)
Molecular dynamics study of interstitial He clusters in nickel, G Nandipati and DJ Senor and AM Casella and A Soulami, NUCLEAR MATERIALS AND ENERGY, 41, 101733 (2024). (DOI: 10.1016/j.nme.2024.101733) (abstract)
Atomic-scale deformation behavior of SiC polytypes using molecular dynamics simulation, KL Yin and YS Zhong and LP Shi and XL Ma and HC Zhang and XD He, MATERIALS TODAY COMMUNICATIONS, 41, 110406 (2024). (DOI: 10.1016/j.mtcomm.2024.110406) (abstract)
Influences of symmetric tilt grain boundary on the stretching deformation behaviors of Cu bicrystals, XT Fang and J Chen and HQ Chen and L Fang and K Sun and TL Shi, MATERIALS TODAY COMMUNICATIONS, 41, 110454 (2024). (DOI: 10.1016/j.mtcomm.2024.110454) (abstract)
Genetic algorithm optimization of langevin thermostat and thermal properties of graphene-aluminum nanocomposites: a molecular dynamics, K Toprak, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 085002 (2024). (DOI: 10.1088/1361-651X/ad7bdb) (abstract)
Elucidating the separation role of C3N slit-pore on N2/CH4 in coalbed methane, S Wei and SB Yang and X Zhang and YK Xia and L He and SL Bai and SW Tang and W Dong and D Shen, MATERIALS TODAY COMMUNICATIONS, 41, 110506 (2024). (DOI: 10.1016/j.mtcomm.2024.110506) (abstract)
Research on SiC/Al laser-assisted nano-cutting based on molecular dynamics simulation, XF Wu and CT Su and DH Sun, MATERIALS TODAY COMMUNICATIONS, 41, 110525 (2024). (DOI: 10.1016/j.mtcomm.2024.110525) (abstract)
Study on the internal structural changes of FeNiCoCrCu high-entropy alloy under different initial strains using molecular dynamics simulations, D Huang and AX Li and KW Kang and JS Zhang and CN Che and SK Liu and YT Jiang and MK Xu and YQ Li and G Li, MATERIALS TODAY COMMUNICATIONS, 41, 110455 (2024). (DOI: 10.1016/j.mtcomm.2024.110455) (abstract)
Molecular dynamics simulation to investigate effect of deformation of copper-based graphene for continuous/adjacent indentation, JR Zhang and TY Hu and XY Wang and YW Zhang and J Hu and WB Yue and N Han and JQ Wang and YQ Geng, MATERIALS TODAY COMMUNICATIONS, 41, 110642 (2024). (DOI: 10.1016/j.mtcomm.2024.110642) (abstract)
Molecular dynamics research on the effect of selective laser melting parameters on porosity and properties of parts, YY Wang and XB Jing and ZH Li and B Liu, MATERIALS TODAY COMMUNICATIONS, 41, 110626 (2024). (DOI: 10.1016/j.mtcomm.2024.110626) (abstract)
Investigation of the sintering behavior of nanoparticulate SiC by molecular dynamics simulation, WT Liu and J Peng and JJ Liu and J Li and B Liu and QH Fang, MATERIALS TODAY COMMUNICATIONS, 41, 110654 (2024). (DOI: 10.1016/j.mtcomm.2024.110654) (abstract)
Tunable rejuvenation behavior of Zr55Cu35Al10 metallic glass at the atomic scale during recovery annealing and pressure treatment, ZX Chang and GL Yao and YQ Ge and XX Yue, MATERIALS TODAY COMMUNICATIONS, 41, 110646 (2024). (DOI: 10.1016/j.mtcomm.2024.110646) (abstract)
Acceleration of Multi-Body Molecular Dynamics With Customized Parallel Dataflow, Q Deng and Q Liu and M Yuan and XH Duan and L Gan and JZ Yang and WL Zhao and ZX Zhang and GM Wu and W Luk and HH Fu and GW Yang, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 35, 2297-2314 (2024). (DOI: 10.1109/TPDS.2024.3420441) (abstract)
An understanding of the segregation and migration mechanism of point defects in tungsten grain boundaries: An atomic scale simulation, YW Li and XC Li and BC Xu and YL Mai and W Wu and ZQ Li and HS Zhou and GN Luo, NUCLEAR MATERIALS AND ENERGY, 41, 101771 (2024). (DOI: 10.1016/j.nme.2024.101771) (abstract)
Effect of surface morphology on the deformation mechanism of Cu nanocrystal under cyclic loading at different temperatures: Molecular dynamics simulations, R Su and XY Wang and HZ Li and H Chen, MATERIALS TODAY COMMUNICATIONS, 41, 110686 (2024). (DOI: 10.1016/j.mtcomm.2024.110686) (abstract)
Improving the impermeability of cement/epoxy coating interface by g-C3N5: A molecular dynamics study, YD Yao and FJ Tang and ST Yang and B Li, MATERIALS TODAY COMMUNICATIONS, 41, 110763 (2024). (DOI: 10.1016/j.mtcomm.2024.110763) (abstract)
Molecular dynamics investigation of nano-polishing on silicon carbide substrate with rough topography using a rotating diamond abrasive, B Wu and YY Sun and HY Tan and SJ Wu, MATERIALS TODAY COMMUNICATIONS, 41, 110744 (2024). (DOI: 10.1016/j.mtcomm.2024.110744) (abstract)
Molecular dynamics study on the influence of temperature on the mechanical properties of graphene reinforced magnesium-matrix composites, HR Lin and SM Fan and LX Zhou and YH Duan and J Li and MJ Peng and MN Li, MATERIALS TODAY COMMUNICATIONS, 41, 110769 (2024). (DOI: 10.1016/j.mtcomm.2024.110769) (abstract)
Damage and removal behaviors of indium phosphide crystals involved in ultrasonic vibration-assisted AFM machining, Y Liu and C Li and YX Hu and O Zakharov and HL Cui and MT Wu and YD Yan and YQ Geng, MATERIALS TODAY COMMUNICATIONS, 41, 110792 (2024). (DOI: 10.1016/j.mtcomm.2024.110792) (abstract)
Establishing the temperature and orientation dependence of the threshold displacement energy in ThO2 via molecular dynamics simulations, LC Yu and SX Zhou and MM Jin and M Khafizov and D Hurley and YF Zhang, NUCLEAR MATERIALS AND ENERGY, 41, 101774 (2024). (DOI: 10.1016/j.nme.2024.101774) (abstract)
Bayesian optimization of 7-component (AlVCrFeCoNiMo) single crystal alloy's compositional space to optimize elasto-plastic properties from molecular dynamics simulations, D Kurunczi-Papp and L Laurson, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 085013 (2024). (DOI: 10.1088/1361-651X/ad89b3) (abstract)
Shock-induced twinning/detwinning and spall failure in Cu-Ta nanolaminates at atomic scales, MJ Echeverria and SJ Fensin and AM Dongare, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 085014 (2024). (DOI: 10.1088/1361-651X/ad86d3) (abstract)
Probing trade-off between critical size and velocity in cold-pray: An atomistic simulation, M Ghasemi and A Seifi and M Kateb and JT Gudmundsson and P Brault and P Marashi, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 42, 063108 (2024). (DOI: 10.1116/6.0003968) (abstract)
Anthocyanins stabilization of Hibiscus sabdariffa extract with sepiolite: Analytical and reactive force fields approaches, AS Márquez- Rodríguez and A Carrión and F Trejo and HE Esparza-Ponce and JM Napoles- Duarte and ML Ballinas-Casarrubias and LE Fuentes-Cobas and E Salas and JP Palomares-Báez and ME Fuentes-Montero, SUSTAINABLE CHEMISTRY AND PHARMACY, 42, 101831 (2024). (DOI: 10.1016/j.scp.2024.101831) (abstract)
Revealing the Effect of Dynamic Structural Evolution on Triple Junction Deformation Mechanism: Molecular Dynamics Simulations and an Energetic Model, PP Wan and ZH Zhang and QS Huang and HF Zhou, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 91, 121001 (2024). (DOI: 10.1115/1.4066217) (abstract)
Probing the friction mechanism of diamond-like carbon films in aqueous environments based on molecular dynamics simulations, XH Zhu and XW Wang and YH Liu and YY Luo and H Zhang and B Li and X Zhao, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 085019 (2024). (DOI: 10.1088/1361-651X/ad8ad6) (abstract)
Atomic-scale investigation on the structures and mechanical properties of metastable grain boundaries in aluminum, ZJ Liao and L Zhang and JJ Xie and XX Huang, MATERIALS TODAY COMMUNICATIONS, 41, 110851 (2024). (DOI: 10.1016/j.mtcomm.2024.110851) (abstract)
Atomistic insights into cold welding process of high-entropy alloy nanowires, V Nguyen and VTT Nhu and XT Vo, MATERIALS TODAY COMMUNICATIONS, 41, 110755 (2024). (DOI: 10.1016/j.mtcomm.2024.110755) (abstract)
Modeling martensitic transformation temperatures in Zirconia-Ceria solid solutions using machine learning interatomic potentials, OT Rettenmaier and JJ Gabriel and S Patala, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 085023 (2024). (DOI: 10.1088/1361-651X/ad801e) (abstract)
Characterizing structural features of two-dimensional particle systems through Voronoi topology, EA Lazar and JY Lu and CH Rycroft and D Schwarcz, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 085022 (2024). (DOI: 10.1088/1361-651X/ad8ad9) (abstract)
Effect of amorphous layer parameters on tensile behavior of amorphous/ crystalline CuZr/Cu composites, DQ Doan and VT Chu and AS Tran and AV Pham and V Nguyen and HS Vu and V Hoang and TT Pham, MATERIALS TODAY COMMUNICATIONS, 41, 110887 (2024). (DOI: 10.1016/j.mtcomm.2024.110887) (abstract)
The deformation behavior and mechanism modeling of a corrosion- resistant Ni-Cr-Mo alloy with nanoscale precipitates at room and elevated temperatures, XY Li and JJ He and XF Guan, MATERIALS TODAY COMMUNICATIONS, 41, 110852 (2024). (DOI: 10.1016/j.mtcomm.2024.110852) (abstract)
Advances in machine learning methods in copper alloys: a review, YF Zhang and SE Dang and HQ Chen and H Li and J Chen and XT Fang and TL Shi and XT Zhu, JOURNAL OF MOLECULAR MODELING, 30, 398 (2024). (DOI: 10.1007/s00894-024-06177-8) (abstract)
Exploring structural variances in monatomic metallic glasses using machine learning and molecular dynamics simulation, CQ Yang and MH Sun, JOURNAL OF MOLECULAR MODELING, 30, 397 (2024). (DOI: 10.1007/s00894-024-06204-8) (abstract)
Molecular dynamic simulations of displacement cascades in molybdenum and molybdenum-rhenium alloys, XD Wang and RY Qiu and YK Dou and YC Chen and HP Xiang and P Jiang and XF He and W Yang and GD Liu and HQ Deng, NUCLEAR MATERIALS AND ENERGY, 41, 101804 (2024). (DOI: 10.1016/j.nme.2024.101804) (abstract)
Effect of surface grafting on the oil-water mixture passing through a nanoslit: a molecular dynamics simulation study, WD Tian and YW Wang and Z Toktarbay, ADVANCED COMPOSITES AND HYBRID MATERIALS, 7, 233 (2024). (DOI: 10.1007/s42114-024-01055-6) (abstract)
Computational analysis of the interfacial debonding in polymer composites: research progress and challenges, I Goda and E Padayodi and RN Raoelison, ADVANCED COMPOSITES AND HYBRID MATERIALS, 7, 231 (2024). (DOI: 10.1007/s42114-024-01038-7) (abstract)
The effect of atomic concentration on the Cu-Sn IMC formation via molecular dynamic simulation, JC Zhang and XY Li and M Shi, PHYSICA SCRIPTA, 99, 125405 (2024). (DOI: 10.1088/1402-4896/ad8e15) (abstract)
Exploring multi-scale damage mechanisms in 8Cr4Mo4V alloy by molecular dynamics simulations and experiments, TY Ma and G Gong and HR Cao and JH Shi and XK Wei and LJ Zhang, MATERIALS TODAY COMMUNICATIONS, 41, 110862 (2024). (DOI: 10.1016/j.mtcomm.2024.110862) (abstract)
Molecular dynamics study of the microstamping of TiAl6V4 alloy, XH Sun and WJ Liu and XF Yu and Y Su and YF Sun and GS Liu, JOURNAL OF MOLECULAR MODELING, 30, 399 (2024). (DOI: 10.1007/s00894-024-06207-5) (abstract)
Fast prediction of irradiation-induced cascade defects using denoising diffusion probabilistic model, RH Liao and K Xu and YF Liu and ZB Gao and S Jin and LY Liang and GH Lu, NUCLEAR MATERIALS AND ENERGY, 41, 101805 (2024). (DOI: 10.1016/j.nme.2024.101805) (abstract)
Structure stability of confined bismuth sesquioxide phases - low- temperature experimental and computational studies, M Nowagiel and JE Garbarczyk and M Wasiucionek and P Keblinski and TK Pietrzak, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 130, 890 (2024). (DOI: 10.1007/s00339-024-07991-w) (abstract)
Study on the mechanical properties of beta silicon nitride based on neural network potential, Y Yao and YZ Du and L Yang and JZ Duan and CW Hao and WS Duan and H Zhang and P Lin and S Zhang, MATERIALS TODAY COMMUNICATIONS, 41, 110955 (2024). (DOI: 10.1016/j.mtcomm.2024.110955) (abstract)
Molecular dynamics and machine learning insights into the mechanical behavior of zeolites under large deformation, J Song and D Lee and N Kim and K Min, MATERIALS TODAY COMMUNICATIONS, 41, 110922 (2024). (DOI: 10.1016/j.mtcomm.2024.110922) (abstract)
Study of atomic diffusion behavior in diffusion welding of NiTi alloy- based on molecular dynamics, Y Ma and Q Xue and MW Kong and T Wang and XG Fang and ZJ Chen, MATERIALS TODAY COMMUNICATIONS, 41, 110965 (2024). (DOI: 10.1016/j.mtcomm.2024.110965) (abstract)
Surface Tension and Adsorption at the Vapor-Liquid Interface in a Methane-Ethane System, DY Lenev and SA Zakharov and VV Pisarev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 98, 2816-2822 (2024). (DOI: 10.1134/S0036024424702066) (abstract)
Rate effect of material wear in single crystals during nanoscratching, JQ Hu and X Wu and HJ Song, MATERIALS TODAY COMMUNICATIONS, 41, 111003 (2024). (DOI: 10.1016/j.mtcomm.2024.111003) (abstract)
Framework for Mapping Liquefaction Hazard-Targeted Design Ground Motions, AJ Makdisi and SL Kramer, JOURNAL OF GEOTECHNICAL AND GEOENVIRONMENTAL ENGINEERING, 150, 04024123 (2024). (DOI: 10.1061/JGGEFK.GTENG-12804) (abstract)
Molecular dynamics study on the shear deformation process and crystal transformation of Polyvinylidene Fluoride, YY Sun and XL Tang and XR Dai and L Zheng and JT Liu, MATERIALS TODAY COMMUNICATIONS, 41, 111017 (2024). (DOI: 10.1016/j.mtcomm.2024.111017) (abstract)
Inhibitory effect of low-angle grain boundaries on the creep behavior of gradient nano-grained Cu: A molecular dynamics study, LL Hao and DP Chen and XJ Hou and H Yang and AG Pi, MATERIALS TODAY COMMUNICATIONS, 41, 110963 (2024). (DOI: 10.1016/j.mtcomm.2024.110963) (abstract)
Molecular dynamics-based study of the effects of grain size and temperature on the nanoscratching groove characteristics of grating polycrystalline layered Al films, JY Liu and GF Shi and ZW Jiang, PHYSICA SCRIPTA, 99, 125412 (2024). (DOI: 10.1088/1402-4896/ad91f8) (abstract)
The ligament-size effect to the coefficient of thermal expansion for nanoporous gold: A molecular dynamics simulation study, B Xie and XY Wang and LH Shao and RZ Li, MATERIALS TODAY COMMUNICATIONS, 41, 111062 (2024). (DOI: 10.1016/j.mtcomm.2024.111062) (abstract)
Fracture mechanics and crack propagation of nanoscale silicon carbide via molecular dynamics simulation, X Han and R Li and LH Xue and SZ Wang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 130, 943 (2024). (DOI: 10.1007/s00339-024-08126-x) (abstract)
Instability and collapse mechanisms of O2 and N2 nanobubble gas-liquid interfaces: A molecular dynamics simulation study, XS Zhang and ZZ Fan and L Cai and YF Fu and JA Liu and QL Tong and SY Qiao and A Sun, PHYSICS OF FLUIDS, 36, 122003 (2024). (DOI: 10.1063/5.0242905) (abstract)
A method to identify partial phase transitions of bimetallic clusters through inequivalent sites from molecular dynamic simulations, A Palavicini and DE Moreno and A García-Barrientos and CG Galván, EUROPEAN PHYSICAL JOURNAL B, 97, 191 (2024). (DOI: 10.1140/epjb/s10051-024-00819-9) (abstract)
Effect of grain boundaries on thermal transport in bi-layer graphene nano-ribbons, T Boriwaye and JH Ma, APL MATERIALS, 12, 121112 (2024). (DOI: 10.1063/5.0241592) (abstract)
The Impact of Temperature and Pressure on the Structural Stability of Solvated Solid-State Conformations of Bombyx mori Silk Fibroins: Insights from Molecular Dynamics Simulations, EE Nettey-Oppong and R Muhammad and A Ali and HW Jeong and YS Seok and SW Kim and SH Choi, MATERIALS, 17, 5686 (2024). (DOI: 10.3390/ma17235686) (abstract)
Molecular dynamics simulation of heat and mass transfer in a nano- grooved heat pipe: Focusing on filling ratios' effect, G Ahmadi and A Jahangiri and M Ameri and D Toghraie, JOURNAL OF MOLECULAR MODELING, 30, 425 (2024). (DOI: 10.1007/s00894-024-06234-2) (abstract)
Impact of Hexyl Branch Content on the Mechanical Properties and Deformation Mechanisms of Amorphous Ethylene/1-Octene Copolymers: A Molecular Dynamics Study, RJ Zhang and QQ He and HB Yu and JH Li and YX Hu and JH Qian, POLYMERS, 16, 3236 (2024). (DOI: 10.3390/polym16233236) (abstract)
Exploring Crystal Structure Features in Proton Exchange Membranes and Their Correlation with Proton and Heat Transport, C Feng and C Luo and PW Ming and CM Zhang, POLYMERS, 16, 3250 (2024). (DOI: 10.3390/polym16233250) (abstract)
Graphene/Metal Composites Decorated with Ni Nanoclusters: Mechanical Properties, V Kolesnikov and R Mironov and J Baimova, MATERIALS, 17, 5753 (2024). (DOI: 10.3390/ma17235753) (abstract)
Monitoring, Modeling, and Statistical Analysis in Metal Additive Manufacturing: A Review, GA Johnson and MM Dolde and JT Zaugg and MJ Quintana and PC Collins, MATERIALS, 17, 5872 (2024). (DOI: 10.3390/ma17235872) (abstract)
Enhanced Thermal Conductivity of Thermoplastic Polyimide Nanocomposites: Effect of Using Hexagonal Nanoparticles, VM Nazarychev, POLYMERS, 16, 3231 (2024). (DOI: 10.3390/polym16233231) (abstract)
Modification of a ReaxFF potential at short range for energetic materials, WY Li and T Wang and WH Li and JT Wang and WX Guo and ZX Jiang and YL Fang and XY Yun and N Gao, DEFENCE TECHNOLOGY, 42, 176-182 (2024). (DOI: 10.1016/j.dt.2024.07.013) (abstract)
Water nanodroplets freezing and ice crystal formation on subcooled surfaces, JJ Yang and BB Wang and X Wang and ZM Xu and BX Zhang, PHYSICS OF FLUIDS, 36, 127144 (2024). (DOI: 10.1063/5.0243990) (abstract)
Pseudo-phases of supercritical CO2 at supercritical CO2-subcritical H2O interface: A molecular dynamics simulation, JX Jin and XD Wang and DJ Lee, PHYSICS OF FLUIDS, 36, 122026 (2024). (DOI: 10.1063/5.0237448) (abstract)
Investigation on the Microscale Interaction Characteristics of POSS- Modified Vegetable Insulating Oil Under Nonuniform Temperature and Electric Fields, Y Zhang and ZY Huang and FP Wang and Q Wang, IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION, 31, 3497-3503 (2024). (DOI: 10.1109/TDEI.2024.3439496) (abstract)
Structure and structure-property relationships in sodium iron phosphate glasses from molecular dynamics simulations and QSPR analysis, J Kalahe and XN Lu and JD Vienna and BJ Riley and JC Du, PHYSICS AND CHEMISTRY OF GLASSES-EUROPEAN JOURNAL OF GLASS SCIENCE AND TECHNOLOGY PART B, 65, 161-176 (2024). (DOI: 10.13036/17533562.65.5.14) (abstract)
Atomistic Simulations of Mechanical Properties of Lignin, ST Zhang and Y Bension and M Shimizu and T Ge, POLYMERS, 16, 3552 (2024). (DOI: 10.3390/polym16243552) (abstract)
Heterogeneous to Homogeneous Melting Transition Observed During a Single Process, XQ Lv and SX Cong and XY Li and CM Xia, CRYSTALS, 14, 1047 (2024). (DOI: 10.3390/cryst14121047) (abstract)
Exploring the Impact of Surface Thermal Treatments on WC-Co Blocks Subjected to Linear Scratching: A Molecular Dynamics Simulation Study, DH Wang and SH Lee and TL Yi, COATINGS, 14, 1576 (2024). (DOI: 10.3390/coatings14121576) (abstract)
Dynamic changes in wettability within a nanoscale slit of coal during hot flue gas injection, SQ Ma and BQ Lin and XL Zhang and Q Liu and JJ Zhao, PHYSICS OF FLUIDS, 36, 122129 (2024). (DOI: 10.1063/5.0248491) (abstract)
Modelling the Impact of Argon Atoms on a WO3 Surface by Molecular Dynamics Simulations, S Shermukhamedov and T Maihom and M Probst, MOLECULES, 29, 5928 (2024). (DOI: 10.3390/molecules29245928) (abstract)
Adsorption of Methylene Blue on Activated Carbon Surfaces Obtained by Shock Compression of Graphite Using Reactive Molecular Dynamics, T Panczyk and P Wolski and K Nieszporek and R Pietrzak, MOLECULES, 29, 6030 (2024). (DOI: 10.3390/molecules29246030) (abstract)
Enhancement of Thermochemical Energy Storage by Alkali Metal Chloride Salts-Doped Ca-Based Sorbents: A Combined DFT and Experimental Study, DH Kong and N He and QC Chen and BJ Nie and YJ Zhang and N An and L Yao and ZH Wang, MOLECULES, 29, 6058 (2024). (DOI: 10.3390/molecules29246058) (abstract)
Effect of Temperature Gradient and Cooling Rate on the Solidification of Iron: A Molecular Dynamics Study, Q Qin and WZ Li and WR Wang and DY Li and L Xie, MATERIALS, 17, 6051 (2024). (DOI: 10.3390/ma17246051) (abstract)
Molecular Dynamics Simulation on the Process of Ultrasonic Viscosity Reduction, JC Shi and L Tong and L Sun and T Jiang and XF Yu and KJ Yu and SB Lu and WW Xu, PROCESSES, 12, 2803 (2024). (DOI: 10.3390/pr12122803) (abstract)
Molecular Dynamics Study on Deformation Mechanism of Single-Crystal Titanium, Y Niu and YJ Jia and YQ Wang and YC Zhu and ZY Zhang, RARE METAL MATERIALS AND ENGINEERING, 53, 3447-3456 (2024). (DOI: 10.12442/j.issn.1002-185X.20230646) (abstract)
Slip length and rapid fluid flow in hybrid nanochannels, R Rashidi and TY Wu and CZ Sun and FM Peeters and M Neek-Amal, PHYSICS OF FLUIDS, 36, 122028 (2024). (DOI: 10.1063/5.0243115) (abstract)
Influence on the Ecological Environment of the Groundwater Level Changes Based on Deep Learning, Y Zhou and LL Zhang and HR Li and YS Yao and YW Zhang and QX Wang, WATER, 16, 3656 (2024). (DOI: 10.3390/w16243656) (abstract)
Research on the effects of chemical short-range order on strengthening and toughening mechanisms of FCC/BCC dual-phase high-entropy alloys at micro/nano-scale, YH Niu and D Zhao and B Zhu and SB Wang and ZJ Zhang and HW Zhao, MATERIALS TODAY COMMUNICATIONS, 41, 111064 (2024). (DOI: 10.1016/j.mtcomm.2024.111064) (abstract)
Molecular Dynamics Simulation of the Raman Spectra of Supercritical Carbon Dioxide, NM Asharchuk and EI Mareev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 18, 1729-1736 (2024). (DOI: 10.1134/S1990793124701021) (abstract)
Integrating machine learning interatomic potentials with hybrid reverse Monte Carlo structure refinements in RMCProfile, P Cuillier and MG Tucker and YP Zhang, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 57, 1780-1788 (2024). (DOI: 10.1107/S1600576724009282) (abstract)
Effect of the Cut-Off Radius of the Interatomic Potential on the Surface Tension of n-Nonane in the SAFT-γ Mie Model, OM Smirnov and VV Pisarev and DY Lenev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 98, 3384-3388 (2024). (DOI: 10.1134/S0036024424702935) (abstract)
High-strong-ductile magnesium alloys by interactions of nanoscale quasi-long period stacking order unit with twin, LT Zhou and TT Niu and GD Zou and HH Su and SY He and SJ Zheng and YL Zhu and P Chen and C Fernandez and QM Peng, JOURNAL OF MAGNESIUM AND ALLOYS, 12, 4953-4965 (2024). (DOI: 10.1016/j.jma.2024.01.015) (abstract)
Understanding activation and growth of twin variants in polycrystalline magnesium under tension and compression: An atomistic study, HC Chen and C Chen and J Song and SP Yue, JOURNAL OF MAGNESIUM AND ALLOYS, 12, 4923-4936 (2024). (DOI: 10.1016/j.jma.2024.12.007) (abstract)
The stable configuration for a single-atomic-layer-height disconnection on the 1011 twin boundary, Y Yue and HY Song and J Nie, JOURNAL OF MAGNESIUM AND ALLOYS, 12, 4868-4876 (2024). (DOI: 10.1016/j.jma.2024.07.019) (abstract)
Crystal structure predictions for molecules with soft degrees of freedom using intermonomer force fields derived from first principles, R Nikhar and R Podeszwa and AU Rehman and O Ishaque and A Jing and JW Melkumov and R Hong and K Szalewicz, ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 80, 628-655 (2024). (DOI: 10.1107/S2052520624010837) (abstract)
Nickel-Matrix Composite with Diamane: Molecular Dynamics, PV Polyakova, MECHANICS OF SOLIDS, 59, 3673-3680 (2024). (DOI: 10.1134/S0025654424606384) (abstract)
Dynamics of Water Transition to the Supercritical State under Ultrafast Heating with Ultrashort Laser Pulses, EI Mareev and NM Asharchuk and VV Rovenko and VI Yusupov, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 18, 1905-1915 (2024). (DOI: 10.1134/S1990793124030011) (abstract)
Features of Local Orientational Order in Liquid Gallium, BA Klumov, HIGH TEMPERATURE, 62, 751-756 (2024). (DOI: 10.1134/S0018151X25700452) (abstract)
Variations of Rheological Properties and Wall Slip of Polyethylene in Nanoconfined Channels Studied by MD Simulation, NN Qiu and YX Xu and D Wang and HJ Bai and JB Xu and C Yang, MACROMOLECULES, 57, 11111-11120 (2024). (DOI: 10.1021/acs.macromol.4c01775) (abstract)
Anisotropic Wetting and Diffusion Behavior of Water Droplets on Biphenylene Compared to Graphene, XQ Ren and K Wang and G Zhang and S Chen and Y Cheng, LANGMUIR, 40, 26267-26273 (2024). (DOI: 10.1021/acs.langmuir.4c03840) (abstract)
Radiation response of multicomponent L12γ′ precipitates strengthened high entropy alloys: The role of γ/γ′ interface, SS Huang and HJ Fu and YX Xiong and WY Lu and SH Ma and XP Xiang and JJ Kai and SJ Zhao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 33, 9289-9296 (2024). (DOI: 10.1016/j.jmrt.2024.11.249) (abstract)
Recent advances in molecular dynamics simulations for dry friction on rough substrate, Y Zhang and ZF Zhang and YZ Guo and J Robertson and SJ Wu and S Liu and YY Sun, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 57, 473003 (2024). (DOI: 10.1088/1361-6463/ad6e00) (abstract)
Tuning the thermal conductivity of silicon nanowires by surface passivation, C Ruscher and R Cortes-Huerto and R Hannebauer and D Mukherji and A Nojeh and AS Phani, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 57, 475305 (2024). (DOI: 10.1088/1361-6463/ad6fae) (abstract)
Accelerating ab initio melting property calculations with machine learning: application to the high entropy alloy TaVCrW, LF Zhu and F Körmann and Q Chen and M Selleby and J Neugebauer and B Grabowski, NPJ COMPUTATIONAL MATERIALS, 10, 274 (2024). (DOI: 10.1038/s41524-024-01464-7) (abstract)
Molecular Description of Mechanical Structure-Property Relationships of Nanostructured Porous Carbon, H Patel and J Kröner and M Schwan and B Milow and A Rege, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 21245-21252 (2024). (DOI: 10.1021/acs.jpcc.4c07159) (abstract)
Electrified Nanogaps under an AC Field: A Molecular Dynamics Study, M Tavakol and A Newbold and K Voïtchovsky, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 21050-21059 (2024). (DOI: 10.1021/acs.jpcc.4c05105) (abstract)
Source of Processable Vitrimer Viscosities: Swap Frequencies and Steric Factors, SJ Rukmani and S Kim and MA Rahman and X Zhao and AP Sokolov and T Saito and L Petridis and JM Carrillo and A Savara, MACROMOLECULES, 57, 11020-11029 (2024). (DOI: 10.1021/acs.macromol.4c01943) (abstract)
Molecular dynamics simulation of the formation of carbon structures during carbon vapor deposition on Ni substrate, VO Ryabov and VA Andryushchenko and DS Gluzdov, MENDELEEV COMMUNICATIONS, 34, 795-797 (2024). (DOI: 10.1016/j.mencom.2024.10.009) (abstract)
Active Particles Knead Three-Dimensional Gels into Porous Structures, MC Pedersen and S Mukherjee and A Doostmohammadi and C Mondal and K Thijssen, PHYSICAL REVIEW LETTERS, 133, 228301 (2024). (DOI: 10.1103/PhysRevLett.133.228301) (abstract)
Statistical analysis of displacement damage in small devices from neutron and ion irradiation, WR Wampler and G Vizkelethy and M Titze, JOURNAL OF APPLIED PHYSICS, 136, 204501 (2024). (DOI: 10.1063/5.0237175) (abstract)
Atomistic-scale simulation of multilayer graphene etching induced by Hx+ (x=1-3) ions irradiation in hydrogen plasma, M Hatami and AR Niknam, JOURNAL OF APPLIED PHYSICS, 136, 203301 (2024). (DOI: 10.1063/5.0230734) (abstract)
Size-dependent atomic strain localization mechanism in Nb/amorphous CuNb nanolayered composites, YH Chen and YD Wang and JJ Li, JOURNAL OF APPLIED PHYSICS, 136, 205103 (2024). (DOI: 10.1063/5.0225095) (abstract)
Thermodynamic properties of pinned nanobubbles, HG Zhang and ZJ Guo and D Frenkel and J Dobnikar and XR Zhang, JOURNAL OF CHEMICAL PHYSICS, 161, 204505 (2024). (DOI: 10.1063/5.0225131) (abstract)
The influence of water polarization on slip friction at charged interfaces, A Kunhunni and S Varghese and SK Kannam and SP Sathian and PJ Daivis and BD Todd, JOURNAL OF CHEMICAL PHYSICS, 161, 204705 (2024). (DOI: 10.1063/5.0232332) (abstract)
Structure-Property Correlation in Ba/Sr-Ca-Mg-Zn-Si-Al-O Glass: Elucidation by Experimental and Molecular Dynamics Simulation Study, SK Mohapatra and I Tah and M Fabian and S Chakraborty and P Sen and KK Dey and M Ghosh and HS Maharana and A Kalyandurg, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 12209-12226 (2024). (DOI: 10.1021/acs.jpcb.4c04652) (abstract)
Predictions of the interfacial free energy along the coexistence line from single-state calculations, I Sanchez-Burgos and PM de Hijes and E Sanz and C Vega and JR Espinosa, JOURNAL OF CHEMICAL PHYSICS, 161, 204701 (2024). (DOI: 10.1063/5.0233420) (abstract)
Anomalous pressure-density relations and speed of sound in bubbly water systems, JL Prelesnik and JL Chen and K Mahesh and JI Siepmann, JOURNAL OF CHEMICAL PHYSICS, 161, 204501 (2024). (DOI: 10.1063/5.0235457) (abstract)
Comparison of intermediate-range order in GeO2 glass: Molecular dynamics using machine-learning interatomic potential vs reverse Monte Carlo fitting to experimental data, K Matsutani and S Kasamatsu and T Usuki, JOURNAL OF CHEMICAL PHYSICS, 161, 204103 (2024). (DOI: 10.1063/5.0240087) (abstract)
The Kob-Andersen model crystal structure: Genetic algorithms vs spontaneous crystallization, YD Fomin and NM Chtchelkatchev, JOURNAL OF CHEMICAL PHYSICS, 161, 204504 (2024). (DOI: 10.1063/5.0237306) (abstract)
Desalination Driven by Temperature Gradient Coupled with Surface Wettability in a Graphene Channel, TZ Wang and JX Pei and HF Jiang, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 63, 21565-21571 (2024). (DOI: 10.1021/acs.iecr.4c03251) (abstract)
Rotator Phases in Chemically Recyclable Oligocyclobutanes, H Zhang and SM Maguire and C Nie and RD Priestley and PJ Chirik and RA Register and EC Davidson and MA Webb, CHEMISTRY OF MATERIALS, 36, 11596-11605 (2024). (DOI: 10.1021/acs.chemmater.4c02576) (abstract)
Prelithiation Mechanism of Silicon Anodes through the Interfacial Destabilization of Lithium Hydride, N Kamma and K Banlusan and K Aranmala and O Tamwattana and W Limphirat and C Saiyasombat and J Nash and P Limthongkul and N Meethong, ACS APPLIED ENERGY MATERIALS, 7, 11775-11786 (2024). (DOI: 10.1021/acsaem.4c01957) (abstract)
Experimental and molecular simulation of carbon dioxide solubility in hexadecane at varying pressures and temperatures, XY Liu and YH Huang and S Babaei and B Hazra and M Ostadhassan, CHEMICAL ENGINEERING JOURNAL, 502, 157721 (2024). (DOI: 10.1016/j.cej.2024.157721) (abstract)
Investigation of the effect of electrostatic fields and iron nanoparticles on hydrogen-oxygen combustion, E Saridede and EM Kritikos and A Giusti, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 40, 105769 (2024). (DOI: 10.1016/j.proci.2024.105769) (abstract)
Data-driven molecular dynamics simulation of water isotope separation using a catalytically active ultrathin membrane, J Jeong and CX Liang and NR Aluru, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 28929-28938 (2024). (DOI: 10.1039/d4cp04020a) (abstract)
Time-Scale Bridging in Atomistic Simulations of Epoxy Polymer Mechanics Using Nonaffine Deformation Theory, V Vaibhav and TW Sirk and A Zaccone, MACROMOLECULES, 57, 10885-10893 (2024). (DOI: 10.1021/acs.macromol.4c01360) (abstract)
Thermodynamically Dependent Behavior in Gas Transport in Two- Dimensional Graphene Nanochannels, FF Li and YD Zhang and X Wu and W Peng and MF Zhu and TS Liang and SJ Li and YL Hao and ZY Zhang and RH Wei, LANGMUIR, 40, 26096-26102 (2024). (DOI: 10.1021/acs.langmuir.4c03572) (abstract)
Neuromorphic Computing Primitives Using Polymer-Networked Nanoparticles, YN Zhao and XF Wei and R Hernandez, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 21164-21172 (2024). (DOI: 10.1021/acs.jpcc.4c06055) (abstract)
Integrating high-performance computing, machine learning, data management workflows, and infrastructures for multiscale simulations and nanomaterials technologies, F Le Piane and M Vozza and M Baldoni and F Mercuri, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 15, 1498-1521 (2024). (DOI: 10.3762/bjnano.15.119) (abstract)
Electric Field Modulation of Water Transport in Carbon Nanotubes: Insights from Molecular Dynamics Simulations, HP Li and SB Wang and JN Zheng and JG Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 21190-21200 (2024). (DOI: 10.1021/acs.jpcc.4c06249) (abstract)
The effect of interface polarity on the basal dislocations at the GaN/AlN interface, YM Yang and XM Zhang and M Qin and J Liu and CG Zhang and ZX Hui and YG Li and Z Zeng and YS Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 355-366 (2024). (DOI: 10.1039/d4cp03069a) (abstract)
Edge-state transport in twisted bilayer graphene, JA Sánchez-Sánchez and M Navarro-Espino and JE Barrios-Vargas and T Stegmann, PHYSICAL REVIEW B, 110, 205432 (2024). (DOI: 10.1103/PhysRevB.110.205432) (abstract)
Reinforcing mechanisms review of the graphene oxide on cement composites, SJ Lu and C Gong and JJ Yu and JX Hu and SY Wang and Y Gao, NANOTECHNOLOGY REVIEWS, 13, 20240120 (2024). (DOI: 10.1515/ntrev-2024-0120) (abstract)
Prediction and Explanation of Properties in Multicomponent Polyurethane Elastomers: Integrating Molecular Dynamics and Machine Learning, YJ Meng and YL Lin and AQ Zhang, MACROMOLECULES, 57, 10912-10925 (2024). (DOI: 10.1021/acs.macromol.4c02559) (abstract)
Unraveling the Phase Behavior and Stability of Surfactant-Free Microemulsions: From Molecular Interactions to Macroscopic Properties, CS Chen and YW Gao and MB Li and C Sun, LANGMUIR, 40, 26227-26238 (2024). (DOI: 10.1021/acs.langmuir.4c03761) (abstract)
Multidimensional Neural Network Interatomic Potentials for CO on NaCl(100), S Sinha and B Mladineo and I Loncaric and P Saalfrank, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 21117-21131 (2024). (DOI: 10.1021/acs.jpcc.4c05765) (abstract)
Molecular simulation methods of evaporating electrosprayed droplets, S Consta and H Nguyen, INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 508, 117369 (2024). (DOI: 10.1016/j.ijms.2024.117369) (abstract)
Resonant phonons: Localization in a structurally ordered crystal, A Beardo and P Desmarchelier and CN Tsai and P Rawte and K Termentzidis and MI Hussein, PHYSICAL REVIEW B, 110, 195438 (2024). (DOI: 10.1103/PhysRevB.110.195438) (abstract)
Effects of size and shape of hole defects on mechanical properties of biphenylene: a molecular dynamics study, SY Xiao and JN Hao and T Shi and JF Jin and B Wu and Q Peng, NANOTECHNOLOGY, 35, 485703 (2024). (DOI: 10.1088/1361-6528/ad7509) (abstract)
IDP-Bert: Predicting Properties of Intrinsically Disordered Proteins Using Large Language Models, P Mollaei and D Sadasivam and C Guntuboina and AB Farimani, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 12030-12037 (2024). (DOI: 10.1021/acs.jpcb.4c02507) (abstract)
Gating effect of g-C3N4-encapsulated Pt-based catalysts for the hydrogenation and Bamberger rearrangement of nitroaromatics, C Yao and JJ Shan and J Liu and J Luo and LM Pan and JH Lyu and F Feng and LL Lin and CS Lu and Y Zheng and JG Wang and QT Wang and QF Zhang and XN Li, JOURNAL OF MATERIALS CHEMISTRY A, 12, 33606-33616 (2024). (DOI: 10.1039/d4ta07194h) (abstract)
Molecular Design for Cardiac Cell Differentiation Using a Small Data Set and Decorated Shape Features, F Etezadi and S Ito and K Yasui and RK Abdalkader and I Minami and M Uesugi and NG Pandian and H Nakano and A Nakano and DM Packwood, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64, 8824-8837 (2024). (DOI: 10.1021/acs.jcim.4c01353) (abstract)
Investigation of Low-Energy Lattice Dynamics and Their Role in Superionic Na Diffusion and Ultralow Thermal Conductivity of Na3PSe4 as a Solid-State Electrolyte, MK Gupta and JX Ding and HM Lin and Z Hood and NC Osti and DL Abernathy and AA Yakovenko and H Wang and O Delaire, CHEMISTRY OF MATERIALS, 36, 11377-11392 (2024). (DOI: 10.1021/acs.chemmater.4c01553) (abstract)
Universal salt-assisted assembly of MXene from suspension on polymer substrates, L Zhao and LY Bi and JY Hu and GH Gao and DZ Zhang and Y Li and A Flynn and T Zhang and RC Wang and XM Cheng and L Liu and Y Gogotsi and B Li, NATURE COMMUNICATIONS, 15, 10027 (2024). (DOI: 10.1038/s41467-024-53840-y) (abstract)
General-purpose machine-learned potential for 16 elemental metals and their alloys, KK Song and R Zhao and JH Liu and YZ Wang and E Lindgren and Y Wang and SD Chen and K Xu and T Liang and PH Ying and N Xu and ZQ Zhao and JY Shi and JJ Wang and S Lyu and ZZ Zeng and SR Liang and HK Dong and LG Sun and Y Chen and ZH Zhang and WL Guo and P Qian and J Sun and P Erhart and T Ala-Nissila and YJ Su and ZY Fan, NATURE COMMUNICATIONS, 15, 10208 (2024). (DOI: 10.1038/s41467-024-54554-x) (abstract)
Contraction response of a polyelectrolyte hydrogel to nonuniformly applied electric fields, EM Bahçeci and A Erbas, SOFT MATTER, 20, 9673-9682 (2024). (DOI: 10.1039/d4sm01000k) (abstract)
Mechanisms of interlayer friction in low-dimensional homogeneous thin- wall shell structures and its strain effect, Y Cai and JZ Huang and S Gan and YJ Liang and KJ Wang and Q Han, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 27, 436-450 (2024). (DOI: 10.1039/d4cp03320e) (abstract)
General-purpose neural network potential for Ti-Al-Nb alloys towards large-scale molecular dynamics with ab initio accuracy, ZQ Zhao and M Yi and WL Guo and ZH Zhang, PHYSICAL REVIEW B, 110, 184115 (2024). (DOI: 10.1103/PhysRevB.110.184115) (abstract)
Graphene origami with enhanced impact resistance and energy absorption performance, P Shi and Y Chen and T Guo and YM Tu and J Feng, STRUCTURES, 70, 107869 (2024). (DOI: 10.1016/j.istruc.2024.107869) (abstract)
Thermodynamic Transferability in Coarse-Grained Force Fields Using Graph Neural Networks, E Shinkle and A Pachalieva and R Bahl and S Matin and B Gifford and GT Craven and N Lubbers, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 10524-10539 (2024). (DOI: 10.1021/acs.jctc.4c00788) (abstract)
Mechanical properties and cage transformations in CO2-CH4 heterohydrates: a molecular dynamics and machine learning study, Y Zhang and XT Liu and Q Shi and YX Qu and YC Hao and YQ Fu and JY Wu and ZS Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 57, 465302 (2024). (DOI: 10.1088/1361-6463/ad6dcf) (abstract)
Neural network potential for dislocation plasticity in ceramics, SH Zhang and Y Li and S Suzuki and A Nakamura and S Ogata, NPJ COMPUTATIONAL MATERIALS, 10, 266 (2024). (DOI: 10.1038/s41524-024-01456-7) (abstract)
Molecular dynamic simulation on the anisotropic tensile properties of the calcium silicate hydrate enhanced by graphene oxide, SJ Lu and WQ Chen and Y Gao and J Zhang and ZY Zhang and ZR Xiang, JOURNAL OF MATERIALS SCIENCE, 59, 21362-21376 (2024). (DOI: 10.1007/s10853-024-10448-3) (abstract)
Understanding stacking fault tetrahedron formation in FCC stainless steel: A fusion of transmission electron microscopy, molecular dynamics, and machine learning, PD Lin and JF Nie and WD Cui and L He and SG Cui and GC Gu and GY Xiao and YP Lu, INTERNATIONAL JOURNAL OF PLASTICITY, 183, 104157 (2024). (DOI: 10.1016/j.ijplas.2024.104157) (abstract)
Unraveling Photoplasticity in ZnS: Enhanced Peierls Stress under Photoexcitation using Machine Learning Potentials, K Luo and R Zhou and Q An, ACS MATERIALS LETTERS, 7, 46-51 (2024). (DOI: 10.1021/acsmaterialslett.4c01982) (abstract)
3T-VASP: fast ab-initio electrochemical reactor via multi-scale gradient energy minimization, JP Mailoa and X Li and SY Zhang, NATURE COMMUNICATIONS, 15, 10140 (2024). (DOI: 10.1038/s41467-024-54453-1) (abstract)
Light driven depolymerization of tobacco waste: A multi-scale simulations, JH Wang and XJ Zhang and LC Fang and WX Chen and AF Hu and GL Zhuang, JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 12, 114846 (2024). (DOI: 10.1016/j.jece.2024.114846) (abstract)
Rheological and structural characterization of liquid iron using equilibrium and nonequilibrium molecular dynamics simulations, J Shelton, PHYSICAL REVIEW B, 110, 184305 (2024). (DOI: 10.1103/PhysRevB.110.184305) (abstract)
Existence of a maximum flow rate in electro-osmotic systems, S Varghese and BD Todd and JS Hansen, JOURNAL OF CHEMICAL PHYSICS, 161, 194502 (2024). (DOI: 10.1063/5.0231610) (abstract)
Fourier-space Monte Carlo simulations of two-dimensional nematic liquid crystals, WT Tang and XW Chen and R Zhang, JOURNAL OF CHEMICAL PHYSICS, 161, 194902 (2024). (DOI: 10.1063/5.0231223) (abstract)
Critical Importance of Both Bond Breakage and Network Heterogeneity in Hysteresis Loop on Stress-Strain Curves and Scattering Patterns, K Hagita and T Murashima, MACROMOLECULES (2024). (DOI: 10.1021/acs.macromol.4c01996) (abstract)
Unveiling the interactions between preexisting dislocations and displacement cascades in the refractory high-entropy alloy WTaCrV, J Li and YX Zhu and L Zhao and S Liang and MS Huang and ZH Li, JOURNAL OF APPLIED PHYSICS, 136, 195903 (2024). (DOI: 10.1063/5.0228857) (abstract)
Mechanical properties of hcp Fe at high pressures and temperatures from large-scale molecular dynamics simulations, OR Deluigi and EM Bringa, JOURNAL OF APPLIED PHYSICS, 136, 195901 (2024). (DOI: 10.1063/5.0238266) (abstract)
Multiscale Investigation of Liquid Imbibition on an Electrodeposited Rough Surface, I Panda and S Chatterjee and M Chakraborty and S Dasgupta, LANGMUIR, 40, 25849-25861 (2024). (DOI: 10.1021/acs.langmuir.4c03012) (abstract)
Preserving High Porosity of Covalent Organic Frameworks via Functional Polymer Guest Introduction, TW Xue and OA Syzgantseva and L Peng and RQ Li and YY Guo and CB Liu and TX Qiao and WL Hao and JR Li and LL Zhu and SL Yang and J Li and WL Queen, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 35098-35108 (2024). (DOI: 10.1021/jacs.4c10273) (abstract)
Local Temperature Measurement in Molecular Dynamics Simulations with Rigid Constraints, S Sanderson and SR Tee and DJ Searles, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 10615-10624 (2024). (DOI: 10.1021/acs.jctc.4c00957) (abstract)
Transferable performance of machine learning potentials across graphene-water systems of different sizes: Insights from numerical metrics and physical characteristics, DF Liu and JZ Wu and DN Lu, JOURNAL OF CHEMICAL PHYSICS, 161, 194710 (2024). (DOI: 10.1063/5.0233395) (abstract)
Two-molecule theory of polyethylene liquids, HM Li and JP Donley and DT Wu and JG Curro and CA Tormey, JOURNAL OF CHEMICAL PHYSICS, 161, 194903 (2024). (DOI: 10.1063/5.0242204) (abstract)
Strain gradient induced thermal rectification in graphene, DVS Kavuri and SP Sathian, JOURNAL OF APPLIED PHYSICS, 136, 194301 (2024). (DOI: 10.1063/5.0203328) (abstract)
Perpendicular Phase Separation in Confined Binary Liquids: Unveiling Novel Kinetics and Stabilization Mechanisms for Nanofilms, K Lin, NANO LETTERS, 25, 470-475 (2024). (DOI: 10.1021/acs.nanolett.4c05246) (abstract)
Capturing Dichotomic Solvent Behavior in Solute-Solvent Reactions with Neural Network Potentials, F Célerse and V Juraskova and S Das and MD Wodrich and C Corminboeuf, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 10350-10361 (2024). (DOI: 10.1021/acs.jctc.4c01201) (abstract)
Width-dependent continuous growth of atomically thin quantum nanoribbons from nanoalloy seeds in chalcogen vapor, XF Li and S Wyss and E Yanev and QJ Li and S Wu and YW Sun and RR Unocic and J Stage and M Strasbourg and LM Sassi and YX Zhu and J Li and Y Yang and J Hone and N Borys and PJ Schuck and AR Harutyunyan, NATURE COMMUNICATIONS, 15, 10080 (2024). (DOI: 10.1038/s41467-024-54413-9) (abstract)
A novel polyurethane coating with triple functions: Superhydrophobicity, self-healing and electroconductibility, XY Du and QN Huang and YH Zhou and HT Wu and AF Zhang and YM Wang and J Yang and SM Li and YJ Nie, SURFACES AND INTERFACES, 55, 105451 (2024). (DOI: 10.1016/j.surfin.2024.105451) (abstract)
Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials, YL Ou and Y Ikeda and L Scholz and S Divinski and F Fritzen and B Grabowski, PHYSICAL REVIEW MATERIALS, 8, 115407 (2024). (DOI: 10.1103/PhysRevMaterials.8.115407) (abstract)
Threshold displacement energies in refractory high-entropy alloys, J Byggmästar and F Djurabekova and K Nordlund, PHYSICAL REVIEW MATERIALS, 8, 115406 (2024). (DOI: 10.1103/PhysRevMaterials.8.115406) (abstract)
8-hydroxyquinoline directly loaded on graphene oxide for active protective performance of sol-gel coatings on aluminum alloys, J Xiao and Y Zhang and C Chen and MY Jiang and JH Liu and M Yu, SURFACES AND INTERFACES, 55, 105450 (2024). (DOI: 10.1016/j.surfin.2024.105450) (abstract)
Advancing high thermal conductivity: novel theories, innovative materials, and applications in thermal management technologies, YL Ouyang and ZW Zhang, JOURNAL OF PHYSICS-CONDENSED MATTER, 36, 463002 (2024). (DOI: 10.1088/1361-648X/ad7086) (abstract)
Synthetic, multi-dynamic hydrogels by uniting stress-stiffening and supramolecular polymers, L Rijns and MGTA Rutten and R Bellan and HB Yuan and ML Mugnai and S Rocha and E del Gado and PHJ Kouwer and PYW Dankers, SCIENCE ADVANCES, 10, eadr3209 (2024). (DOI: 10.1126/sciadv.adr3209) (abstract)
Reducing segregation in vibrated binary-sized granular mixtures by excessive small particle introduction, F Nakai and K Yoshii, GRANULAR MATTER, 27, 7 (2024). (DOI: 10.1007/s10035-024-01476-6) (abstract)
Temperature Evolution of Plasmonic Probes for Tip-Enhanced Raman Scattering, SP Polyutov and DE Khrennikov and AS Kostyukov and MA Visotin and LK Sorensen and VS Gerasimov and AE Ershov and SV Karpov and H Ågren, JOURNAL OF PHYSICAL CHEMISTRY C, 129, 2546-2555 (2024). (DOI: 10.1021/acs.jpcc.4c05812) (abstract)
Effect of layer bending on montmorillonite hydration and structure from molecular simulation, JA Greathouse and TA Ho and CF Jové-Colón, CLAYS AND CLAY MINERALS, 72, e24 (2024). (DOI: 10.1017/cmn.2024.22) (abstract)
Deep supercooling solidification towards tuned amorphous/nanocrystalline dual phases for superior magnetic nanocrystalline alloys, KB Wang and C Wu and LF Wang and XY Zhang and QM Chen and M Yan, MATERIALS & DESIGN, 248, 113469 (2024). (DOI: 10.1016/j.matdes.2024.113469) (abstract)
The Impact of Pore Geometry on Frictional Properties of hBN and MoS2 Nanomaterials, AK Verma and BB Sharma, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 11814-11824 (2024). (DOI: 10.1021/acs.jpcb.4c05113) (abstract)
Hierarchical AlN/erythritol composite phase change materials with ultra-efficient polarity-enhanced heat conduction, L Qiu and HM Li and JN Zhao and XL Zhang and YH Feng and XH Zhang, CELL REPORTS PHYSICAL SCIENCE, 5, 102297 (2024). (DOI: 10.1016/j.xcrp.2024.102297) (abstract)
Atomistic simulations of low energy ion irradiation of 2D materials: From ab-initio molecular dynamics to simple binary collision model, S Kretschmer and A Krasheninnikov, PHYSICAL REVIEW MATERIALS, 8, 114003 (2024). (DOI: 10.1103/PhysRevMaterials.8.114003) (abstract)
Cascade overlap simulation of formation of dislocation loops in Ti-V-Ta multi-principal element alloy, YP Zhao and YK Dou and XF He and W Yang, ACTA PHYSICA SINICA, 73, 226102 (2024). (DOI: 10.7498/aps.73.20241074) (abstract)
Water motifs in zirconium metal-organic frameworks induced by nanoconfinement and hydrophilic adsorption sites, A Lamaire and J Wieme and S Vandenhaute and R Goeminne and SMJ Rogge and V Van Speybroeck, NATURE COMMUNICATIONS, 15, 9997 (2024). (DOI: 10.1038/s41467-024-54358-z) (abstract)
Effect of the A-Site Cation on the Lattice Thermal Conductivity of Nitride Perovskites, JE Han and J Tang and XD Zhang and YR Guo and HC Tong and ZG Zang and R Li, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 20505-20511 (2024). (DOI: 10.1021/acs.jpcc.4c07233) (abstract)
Machine Learning-Based High-Throughput Screening for High-Stability Polyimides, GY Luo and FC Huan and YW Sun and F Shi and SW Deng and JG Wang, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 63, 21110-21122 (2024). (DOI: 10.1021/acs.iecr.4c03379) (abstract)
Carbon-Nanotube-Doped Aerogels Comprised of Ordered Curvature Nanofibers with Polysilazane as Shell and Nomex as Core for Crack- Resistant Thermally Insulating Structural Composites, JG Liu and HM Li and HY Li and JJ Wang and XR Wang and XL Liao and DQ Wei and BL Zhang, ACS APPLIED NANO MATERIALS, 7, 27230-27244 (2024). (DOI: 10.1021/acsanm.4c05249) (abstract)
Melting simulations of high-entropy carbonitrides by deep learning potentials, VS Baidyshev and C Tantardini and AG Kvashnin, SCIENTIFIC REPORTS, 14, 28678 (2024). (DOI: 10.1038/s41598-024-78377-4) (abstract)
Interzeolite Transformation through Cross-Nucleation: A Molecular Mechanism for Seed-Assisted Synthesis, C Chu-Jon and E Martinez and AA Bertolazzo and S Banik and JD Rimer and SKRS Sankaranarayanan and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 33204-33213 (2024). (DOI: 10.1021/jacs.4c12863) (abstract)
The Dynamic Diversity and Invariance of Ab Initio Water, W Tian and CY Wang and K Zhou, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 10667-10675 (2024). (DOI: 10.1021/acs.jctc.4c01191) (abstract)
Efficient Implementation of Monte Carlo Algorithms on Graphical Processing Units for Simulation of Adsorption in Porous Materials, Z Li and KH Shi and D Dubbeldam and M Dewing and C Knight and A Vázquez- Mayagoitia and RQ Snurr, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 10649-10666 (2024). (DOI: 10.1021/acs.jctc.4c01058) (abstract)
Deterministic and Faster GW Calculations with a Reduced Number of Valence States: O(N 2 ln N) Scaling in the Plane-Waves Formalism, S Cigagna and G Menegatti and P Umari, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 10625-10632 (2024). (DOI: 10.1021/acs.jctc.4c00657) (abstract)
Superionic transition in uranium dioxide: Insights from molecular dynamics and lattice dynamics simulations, PCM Fossati and PA Burr and MWD Cooper and COT Galvin and RW Grimes, PHYSICAL REVIEW MATERIALS, 8, 115404 (2024). (DOI: 10.1103/PhysRevMaterials.8.115404) (abstract)
Study on the melting and sintering behavior of Cu-Fe mixed nanoparticles based on molecular dynamics simulations, C Zhang and WF Peng and YY Shao and M Oleksandr and LH Lu and XH Zhang, MATERIALS & DESIGN, 248, 113457 (2024). (DOI: 10.1016/j.matdes.2024.113457) (abstract)
Simulation-based research on enhancing lubricity: investigating wettability and textured surfaces in alkane lubricants under boundary lubrication conditions, CL Yi and CZ Hu and L Shi and ML Bai and YB Li and DW Tang, NANOTECHNOLOGY, 35, 475705 (2024). (DOI: 10.1088/1361-6528/ad6b9e) (abstract)
Atomic-Scale Dynamic Mechanisms of Embedded MoS2 Wires, GH Ryu and GS Jung and JH Warner, ACS NANO, 18, 33152-33158 (2024). (DOI: 10.1021/acsnano.4c11656) (abstract)
Interfacial Polymerization of Aromatic Polyamide Reverse Osmosis Membranes, SZ Zheng and J Gissinger and BS Hsiao and T Wei, ACS APPLIED MATERIALS & INTERFACES, 16, 65677-65686 (2024). (DOI: 10.1021/acsami.4c16229) (abstract)
Exploring the effect of Ti doping on the friction characteristic of DLC films on the surface of pump plunger in petroleum extraction environments, YH Liu and DY Zheng and T Liu, CERAMICS INTERNATIONAL, 50, 51525-51539 (2024). (DOI: 10.1016/j.ceramint.2024.10.071) (abstract)
Mechanical properties and structural evolution of sodium borosilicate glasses during uniaxial tension: Molecular dynamics simulation and experiments, ZY Kang and PF Xu and LL Zhang and Z Liu and Y Liu and WK Gao and Y Cao and YL Yue and JF Kang, CERAMICS INTERNATIONAL, 50, 50690-50696 (2024). (DOI: 10.1016/j.ceramint.2024.09.413) (abstract)
Disordered hyperuniformity and thermal transport in monolayer amorphous carbon, NJ Liang and YX Wang and B Song, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 68, 226111 (2024). (DOI: 10.1007/s11433-024-2523-4) (abstract)
Leidenfrost droplet billiard balls, YK Lin and CJ Zhao and FQ Chu and XM Wu and N Miljkovic, PHYSICAL REVIEW FLUIDS, 9, L111601 (2024). (DOI: 10.1103/PhysRevFluids.9.L111601) (abstract)
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Atomic insight in fusion mechanism of heterogeneous and homogeneous sintering: Cu and Ag nanoparticles, JX Liu and WS Lv and C Chen and Y Kang, RESULTS IN PHYSICS, 57, 107411 (2024). (DOI: 10.1016/j.rinp.2024.107411) (abstract)
Deciphering the orientation-dependent growth of the internal oxide precipitates in Fe-9Cr alloy exposed to supercritical water via advanced characterization and atomic simulation, Y Huang and ML Zhang and ZX Liu and K Chen and Z Shen and CW Hu and HQ Deng, APPLIED SURFACE SCIENCE, 655, 159559 (2024). (DOI: 10.1016/j.apsusc.2024.159559) (abstract)
Unraveling the hydrogen sulfide aging mechanism on electrical-thermal- mechanical property degradation of sintered nanocopper interconnects used in power electronics packaging, W Chen and X Liu and D Hu and X Zhu and XJ Fan and GQ Zhang and JJ Fan, MATERIALS & DESIGN, 238, 112702 (2024). (DOI: 10.1016/j.matdes.2024.112702) (abstract)
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Carbon nanotube yarn with small outer diameter to maximize the electrochemical performance of artificial muscles, CL Park and B Goh and ES Kim and J Choi and SH Kim, CARBON, 220, 118775 (2024). (DOI: 10.1016/j.carbon.2023.118775) (abstract)
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Mechanism of sodium adsorption on metakaolinite surfaces: MD investigation, XY Liu and J Long and RP Chen and HB Chen and W Yang, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 686, 133275 (2024). (DOI: 10.1016/j.colsurfa.2024.133275) (abstract)
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Exploration of saturated transport of ion concentration differences in C-S-H channels, J Yu and MM Li and ZQ Jin, MATERIALS AND STRUCTURES, 57, 8 (2024). (DOI: 10.1617/s11527-023-02272-z) (abstract)
Quantifying Shear-Induced Permeability Changes in Medium-Loose Sands, J Salomon and T Morimoto and F Patino-Ramirez and C O'Sullivan, JOURNAL OF GEOTECHNICAL AND GEOENVIRONMENTAL ENGINEERING, 150, 04023133 (2024). (DOI: 10.1061/JGGEFK.GTENG-11874) (abstract)
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Improved Ballistic Impact Resistance of Nanofibrillar Cellulose Films With Discontinuous Fibrous Bouligand Architecture, C Caviness and YT Chen and ZK Yang and HY Wang and YR Wu and ZX Meng, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 91, 021003 (2024). (DOI: 10.1115/1.4063271) (abstract)
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Studying the influence of surface roughness with different shapes and quantities on convective heat transfer of fluid within nanochannels using molecular dynamics simulations, C Chen and YX Li, JOURNAL OF MOLECULAR MODELING, 30, 42 (2024). (DOI: 10.1007/s00894-024-05840-4) (abstract)
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Molecular dynamics study of the γ/γ′ interface influencing the nano- deformation of nickel-based single crystal alloys during nanoindentation process, ZX Zhu and HM Zhang and YP Xu and DF Qu and XC Wei and M Zheng, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 130, 111 (2024). (DOI: 10.1007/s00339-024-07281-5) (abstract)
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Effects of sp3 bond ratio and modulation ratios on nanotribology behaviors of diamond-like carbon coatings investigated using atomistic nanoscratching simulations, CD Wu and NY Yeh and PC Cheng, JOURNAL OF MOLECULAR MODELING, 30, 28 (2024). (DOI: 10.1007/s00894-024-05832-4) (abstract)
The formation mechanism of twin type shear bands in β-HMX: molecular rotation and translation, JH Li and CG Zhang and Y Wang and Z Zeng, JOURNAL OF MOLECULAR MODELING, 30, 30 (2024). (DOI: 10.1007/s00894-023-05825-9) (abstract)
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Investigation of dislocation and twinning behavior in HMX under high- velocity impact employing molecular dynamics simulations, CS Yang and SH Zhang, JOURNAL OF MOLECULAR MODELING, 30, 50 (2024). (DOI: 10.1007/s00894-024-05851-1) (abstract)
Investigating the mechanical properties of Al-Si-Mg hypoeutectic alloy using molecular dynamics, KSV Reddy and ST Abraham and MV Thottackkad and TJ Francis and KV Shankar and JS Babu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 130, 130 (2024). (DOI: 10.1007/s00339-023-07230-8) (abstract)
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Reactive Molecular Dynamics Simulations on the Influence of Interfacial Water Diffusion on the Tribological Properties of Ultra-high Molecular Weight Polyethylene, T Zheng and JX Gu and QH Cheng and HC Zhang, ACTA POLYMERICA SINICA, 55, 222-234 (2024). (DOI: 10.11777/j.issn1000-3304.2023.23202) (abstract)
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Theoretical mechanism behind the higher efficiency of O than OH radicals in polypropylene surface modification: a molecular dynamics study, H Du and M Sato and A Komuro and R Ono, PLASMA SOURCES SCIENCE & TECHNOLOGY, 33, 025009 (2024). (DOI: 10.1088/1361-6595/ad2118) (abstract)
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Study of grain-patterned and highly ordered L10-FePt HAMR media using reactive molecular dynamics method, JX Zhu and JP Wang, AIP ADVANCES, 14, 025302 (2024). (DOI: 10.1063/9.0000762) (abstract)
Glass Transition Temperatures and Thermal Conductivities of Polybutadiene Crosslinked with Randomly Distributed Sulfur Chains Using Molecular Dynamic Simulation, T Alamfard and T Lorenz and C Breitkopf, POLYMERS, 16, 384 (2024). (DOI: 10.3390/polym16030384) (abstract)
Molecular Dynamics Simulation Research on Fe Atom Precipitation Behaviour of Cu-Fe Alloys during the Rapid Solidification Processes, XF Wang and XF Gao and YX Jin and ZH Zhang and ZB Lai and HY Zhang and YG Li, MATERIALS, 17, 719 (2024). (DOI: 10.3390/ma17030719) (abstract)
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Research on Arc Erosion Resistance of High-Entropy Alloy-Modified Aluminum Alloy Armature Based on Molecular Dynamics Simulation, YX Teng and L Zhang and G Wang and MY Wu and CL Fan and SS Liu, COATINGS, 14, 187 (2024). (DOI: 10.3390/coatings14020187) (abstract)
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Molecular dynamics study of thermal transport at interface between alumina and epoxy resin, Y Umeno and A Kubo and Y Kurata and D Sakaniwa and FN Ishikawa and K Yamaguchi, AIP ADVANCES, 14, 025316 (2024). (DOI: 10.1063/5.0189335) (abstract)
Atomic-Scale Dislocation Structure Evolution and Crystal Ordering Analysis of Melting and Crystallization Microprocesses in Laser Powder Bed Melting of γ-TiAl Alloys, BJ Gu and QL Wang and CL Ma and L Han and WT Wei and X Li, METALS, 14, 237 (2024). (DOI: 10.3390/met14020237) (abstract)
The Effect of the Chemical Composition on Mechanical Properties of CMAS Diopside Glass Ceramics, SX Huang and YQ Shen and B Li and GC Liu and N Qiang and WP Gong, APPLIED SCIENCES-BASEL, 14, 1503 (2024). (DOI: 10.3390/app14041503) (abstract)
Achievements and Prospects of Molecular Dynamics Simulations in Thermofluid Sciences, YM Ran and V Bertola, ENERGIES, 17, 888 (2024). (DOI: 10.3390/en17040888) (abstract)
Atomistic Study on Defect-Grain Boundary Interactions in TiVTa Concentrated Solid-Solution Alloys, LF Wang and YP Zhao and YK Dou and XF He and ZA Zhang and MY Chen and HQ Deng and W Yang, CRYSTALS, 14, 166 (2024). (DOI: 10.3390/cryst14020166) (abstract)
Coarse-Grained Molecular Dynamics Simulations of Organic Friction Modifier Adsorption on Rough Surfaces under Shear, J Tang and WWF Chong and H Zhang, LUBRICANTS, 12, 30 (2024). (DOI: 10.3390/lubricants12020030) (abstract)
Molecular Dynamics Research on Fe Precipitation Behavior of Cu95Fe5 Alloys during Rapid Cooling, XF Wang and XF Gao and ZB Lai and ZE Han and YG Li, METALS, 14, 228 (2024). (DOI: 10.3390/met14020228) (abstract)
Molecular dynamics study of primary radiation damage in TiVTa concentrated solid-solution alloy, YP Zhao and YK Dou and XF He and H Cao and LF Wang and HQ Deng and W Yang, CHINESE PHYSICS B, 33, 036104 (2024). (DOI: 10.1088/1674-1056/ad0146) (abstract)
Interactions between hard phase, twins and dislocations strengthen dual-phase Cu-Fe alloys, C Zhou and YG Tong and YL Hu and L Wang and H Lan and JZ Fang and YJ Li and Y Wang and J Liu and ZH Cai, MATERIALS TODAY COMMUNICATIONS, 38, 108238 (2024). (DOI: 10.1016/j.mtcomm.2024.108238) (abstract)
The effect of mixed wettability on flow characteristics in porous media of ultra-deep gas reservoirs: Molecular dynamics simulations and numerical simulations, XD Lv and JM Sun and B Liao and CQ Fang and KH Lv and ZX Chen and JT Wang and JS Sun and P Chi and XJ Sun, APPLIED SURFACE SCIENCE, 654, 159541 (2024). (DOI: 10.1016/j.apsusc.2024.159541) (abstract)
Effect of polycaprolactone percentage on thermal and mechanical behavior of polyurethane/polycaprolactone/graphene oxide nanocomposite utilizing molecular dynamics simulation, SF Heydari and M Shahgholi and M Salehi and SA Galehdari, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 161, 179-187 (2024). (DOI: 10.1016/j.enganabound.2024.01.014) (abstract)
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Application of a multiscale approach for modeling the rheology of complex fluids in industrial mixing equipment, F De Roma and D Marchisio and G Boccardo and M Bouaifi and A Buffo, PHYSICS OF FLUIDS, 36, 023119 (2024). (DOI: 10.1063/5.0185471) (abstract)
Effect of nano-CaO particle on the microstructure, mechanical properties and corrosion behavior of lean Mg-1Zn alloy, GX Shen and S Lyu and LT Yu and TL Li and C You and XW Wang and MF Chen and B Jiang, JOURNAL OF MAGNESIUM AND ALLOYS, 12, 794-814 (2024). (DOI: 10.1016/j.jma.2022.12.009) (abstract)
New 2D Structures: Graphynes Under Tension, AK Akhunova and LK Galiakhmetova and JA Baimova, MECHANICS OF SOLIDS, 59, 401-409 (2024). (DOI: 10.1134/S0025654424602726) (abstract)
Regulating interfacial thermal conductance with commensurate- incommensurate transitions at atomic-scale silicon/silicon interfaces, Y Dong and YS Ding and Y Tao and FM Lian and WB Hui, NANOSCALE, 16, 3738-3748 (2024). (DOI: 10.1039/d3nr05744e) (abstract)
Structure and polymerization of liquid sulfur across the λ-transition, MY Yang and E Trizio and M Parrinello, CHEMICAL SCIENCE, 15, 3382-3392 (2024). (DOI: 10.1039/d3sc06282a) (abstract)
Direct prediction of intrinsically disordered protein conformational properties from sequences, JM Lotthammer and GM Ginell and D Griffith and RJ Emenecker and AS Holehouse, NATURE METHODS, 21 (2024). (DOI: 10.1038/s41592-023-02159-5) (abstract)
Investigation of Projectile Impact Behaviors of Graphene Aerogel Using Molecular Dynamics Simulations, XY Zhang and WJ Xia and Y Wang and L Wang and XF Liu, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 139, 3047-3061 (2024). (DOI: 10.32604/cmes.2023.046922) (abstract)
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Isothermal Titration Calorimetry Reveals Entropy-Driven Bisphenol A Epoxy Resin Adhesion to Metal Oxide Surfaces, PK Jani and BV Farias and RK Jain and KR Houston and OD Velev and EE Santiso and LC Hsiao and SA Khan, MACROMOLECULES, 57, 2130-2141 (2024). (DOI: 10.1021/acs.macromol.3c02440) (abstract)
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Superlubricity of Silicon-Based Ceramics Sliding against Hydrogenated Amorphous Carbon in Ultrahigh Vacuum: Mechanisms of Transfer Film Formation, T Kuwahara and Y Long and A Sayilan and T Reichenbach and JM Martin and MID Bouchet and M Moseler and G Moras, ACS APPLIED MATERIALS & INTERFACES, 16, 8032-8044 (2024). (DOI: 10.1021/acsami.3c16286) (abstract)
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Role of micro-alloying element in dynamic deformation of Mg-Y alloys, BB Liu and L Guo and YC Chen and XF Li and K Wang and HQ Deng and WY Hu and SF Xiao and DW Yuan, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 269, 109057 (2024). (DOI: 10.1016/j.ijmecsci.2024.109057) (abstract)
Solubilizer reconstructs the influences of the hydrogen-bond network of nonaqueous biphasic solvent on the absorption, phase splitting and desorption, LJ Jin and LX Zhan and XY Hou and SZ Xie and LA Gu and HQ Yang and X Wang and DW Hou and JC Shen and LQ Zhang and LJ Yang, SEPARATION AND PURIFICATION TECHNOLOGY, 338, 126324 (2024). (DOI: 10.1016/j.seppur.2024.126324) (abstract)
Strain-hardening and failure mechanisms of metallic glasses under triaxial stress, RT Wan and ZL Long and YX Cui, INTERMETALLICS, 167, 108210 (2024). (DOI: 10.1016/j.intermet.2024.108210) (abstract)
Liquid-like thermal conductivity in solid materials: Dynamic behavior of silver ions in argyrodites, PC Wei and CR Hsing and CC Yang and YH Tung and HJ Wu and WT Yen and YC Lai and JJ Lee and CW Wang and HC Wu and HD Yang and V Singaravelu and XH Miao and A Giugni and JK Hu and JH Fu and VC Tung and J He and CM Wei and JH He, NANO ENERGY, 122, 109324 (2024). (DOI: 10.1016/j.nanoen.2024.109324) (abstract)
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First-principles study of lithium aluminosilicate glass scintillators, EM Ghardi and A Scrimshire and R Smith and PA Bingham and SC Middleburgh and WE Lee and MJD Rushton, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 6138-6147 (2024). (DOI: 10.1039/d3cp05576k) (abstract)
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Towards predictive control of reversible nanoparticle assembly with solid-binding proteins, YF Cai and X Qi and J Boese and YD Zhao and B Hellner and J Chun and CJ Mundy and F Baneyx, SOFT MATTER, 20, 1935-1942 (2024). (DOI: 10.1039/d4sm00094c) (abstract)
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AlloyManufacturingNet for discovery and design of hardness-elongation synergy in multi-principal element alloys, S Poudel and U Subedi and MOA Hamid and K Gyanwali and N Moelans and A Timofiejczuk and A Kunwar, ENGINEERING APPLICATIONS OF ARTIFICIAL INTELLIGENCE, 132, 107902 (2024). (DOI: 10.1016/j.engappai.2024.107902) (abstract)
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Surface chemistry of degraded polyethylene terephthalate (PET): Insights from reactive molecular dynamics study, T Panczyk and K Nieszporek and P Wolski, APPLIED SURFACE SCIENCE, 654, 159493 (2024). (DOI: 10.1016/j.apsusc.2024.159493) (abstract)
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Molecular simulation study on carbon dioxide replacement in methane hydrate near the freezing point, LW Cheng and YF Li and JL Cui and Q Wu and B Liu and FL Ning and GJ Chen, GAS SCIENCE AND ENGINEERING, 122, 205220 (2024). (DOI: 10.1016/j.jgsce.2024.205220) (abstract)
Thermal transport of graphene-C3B superlattices and van der Waals heterostructures: a molecular dynamics study, GZ Zhang and SL Dong and XY Wang and GM Xin, NANOTECHNOLOGY, 35, 055401 (2024). (DOI: 10.1088/1361-6528/ad06d0) (abstract)
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Effect of process parameters on the growth and wear resistance of CrAlN coating on silicon nitride surface, H Lu and YH Wu and ZJ Liu and H Wang and GY Yan and X Bai and JC Guo and TX Zheng, INDUSTRIAL LUBRICATION AND TRIBOLOGY, 76, 186-195 (2024). (DOI: 10.1108/ILT-10-2023-0344) (abstract)
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A soft departure from jamming: the compaction of deformable granular matter under high pressures, JT Clemmer and JM Monti and JB Lechman, SOFT MATTER, 20, 1702-1718 (2024). (DOI: 10.1039/d3sm01373a) (abstract)
The formation mechanism of Sc-based metallofullerenes: a molecular dynamics simulation study, HC Fan and ZY Liu and LH Gan and CR Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 5499-5507 (2024). (DOI: 10.1039/d3cp05587f) (abstract)
The effect of interface structures on deformation behavior of Cu/Ni multilayer by molecular dynamics, WW Pang and AS Liu and K Yang and RB Chen and XT Feng, JOURNAL OF MATERIALS RESEARCH, 39, 1057-1072 (2024). (DOI: 10.1557/s43578-024-01291-y) (abstract)
The effect of boron carbide doping content on the mechanical properties of polyethylene, XQ Pan and Y Wu and S Zhang, JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 61, 1169-1176 (2024). (DOI: 10.1080/00223131.2024.2305740) (abstract)
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The stress in static granular media under gravity, KP Krishnaraj and PR Nott, JOURNAL OF FLUID MECHANICS, 980, A10 (2024). (DOI: 10.1017/jfm.2024.6) (abstract)
Sound waves, diffusive transport, and wall slip in nanoconfined compressible fluids, H Holey and P Gumbsch and L Pastewka, PHYSICAL REVIEW FLUIDS, 9, 014203 (2024). (DOI: 10.1103/PhysRevFluids.9.014203) (abstract)
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Ionomer structure and component transport in the cathode catalyst layer of PEM fuel cells: A molecular dynamics study, YC Huang and PE Theodorakis and Z Zeng and TY Wang and ZZ Che, JOURNAL OF CHEMICAL PHYSICS, 160, 044910 (2024). (DOI: 10.1063/5.0184566) (abstract)
Corrosion and oxidation on iron surfaces in chloride contaminated electrolytes: Insights from ReaxFF molecular dynamic simulations, FM Shen and GJ Liu and C Liu and YS Zhang and L Yang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 29, 1305-1312 (2024). (DOI: 10.1016/j.jmrt.2024.01.194) (abstract)
Molecular dynamics modelling of the stress effect on diffusion behavior of hydrogen in tungsten, XG Yu and NM Zhang, FUSION ENGINEERING AND DESIGN, 200, 114180 (2024). (DOI: 10.1016/j.fusengdes.2024.114180) (abstract)
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Molecular simulation on CO2 adsorption heterogeneity in montmorillonite nanopores with different surface charges in presence of water, JP Du and AN Zhou and Y Zhong and SL Shen, CHEMICAL ENGINEERING JOURNAL, 482, 148958 (2024). (DOI: 10.1016/j.cej.2024.148958) (abstract)
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Atomistic investigation of surface modification effect on interfacial properties of CNTs reinforced AAS geopolymer, YT Zhang and S Li and ZZ Liu and HL Hao, JOURNAL OF BUILDING ENGINEERING, 84, 108630 (2024). (DOI: 10.1016/j.jobe.2024.108630) (abstract)
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Molecular dynamics simulations of liquid gallium alloy Ga-X (X = Pt, Pd, Rh) via machine learning potentials, F Fang and J Lin and JJ Li and Y Zhang and QY Fu and QQ Zhou and W Li and GB Zhou and Z Yang, INORGANIC CHEMISTRY FRONTIERS, 11, 1573-1582 (2024). (DOI: 10.1039/d3qi02410e) (abstract)
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Understanding the dielectric relaxation of liquid water using neural network potential and classical pairwise potential, JH Ryu and JW Yu and TJ Yoon and WB Lee, JOURNAL OF MOLECULAR LIQUIDS, 397, 124054 (2024). (DOI: 10.1016/j.molliq.2024.124054) (abstract)
De Novo Atomistic Discovery of Disordered Mechanical Metamaterials by Machine Learning, H Liu and LT Li and ZH Wei and MM Smedskjaer and XR Zheng and M Bauchy, ADVANCED SCIENCE, 11 (2024). (DOI: 10.1002/advs.202304834) (abstract)
The persistence of memory in ionic conduction probed by nonlinear optics, AD Poletayev and MC Hoffmann and JA Dawson and SW Teitelbaum and M Trigo and MS Islam and AM Lindenberg, NATURE, 625 (2024). (DOI: 10.1038/s41586-023-06827-6) (abstract)
Machine-Learning-Assisted Construction of Ternary Convex Hull Diagrams, H Rossignol and M Minotakis and M Cobelli and S Sanvito, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64, 1828-1840 (2024). (DOI: 10.1021/acs.jcim.3c01391) (abstract)
Insight into the Density-Dependence of Pair Potentials for Predictive Coarse-Grained Models, MC Lesniewski and WG Noid, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 1298-1316 (2024). (DOI: 10.1021/acs.jpcb.3c06890) (abstract)
Desalination performance investigation of TpPa-1 COF and MIL-47(V) MOF bilayer membranes using molecular dynamics simulation, M Shahbabaei and R Elawadly and JM Khodadadi and QH Tu, DESALINATION, 576, 117315 (2024). (DOI: 10.1016/j.desal.2024.117315) (abstract)
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Recent advances in molecular dynamics of metal laser-processed nanoparticles: A review, WY Ming and SC Hu and ZB Xie and F Zhang and GJ Zhang and XD Guo and H Huang, OPTICS AND LASER TECHNOLOGY, 174, 110618 (2024). (DOI: 10.1016/j.optlastec.2024.110618) (abstract)
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Investigation of the effect of CO2 on asphaltene deposition and flow mechanism under nano-confined environment, L Yuan and Y Zhang and SZ Liu and Y Zhang and YC Song, JOURNAL OF MOLECULAR LIQUIDS, 396, 124092 (2024). (DOI: 10.1016/j.molliq.2024.124092) (abstract)
Effects of extreme hydrostatic pressure on the molecular structure and properties of the elastomeric material for soft robots, BC Zhang and CQ Zhang and CF Pan and BQ Zhang and PJ Pan and TF Li and P Zhao, MATERIALS & DESIGN, 238, 112686 (2024). (DOI: 10.1016/j.matdes.2024.112686) (abstract)
Molecular insight into the separation mechanism of crown Ether-Based channels for lithium Extraction, MM Ge and CL Wei and TM Fang and XM Liu, SEPARATION AND PURIFICATION TECHNOLOGY, 338, 126415 (2024). (DOI: 10.1016/j.seppur.2024.126415) (abstract)
Depletion-induced crystallization of anisotropic triblock colloids, F Camerin and S Marin-Aguilar and M Dijkstra, NANOSCALE, 16, 4724-4736 (2024). (DOI: 10.1039/d3nr04816k) (abstract)
Microscopic mechanism of thermal amorphization of ZIF-4 and melting of ZIF-zni revealed via molecular dynamics and machine learning techniques, E Méndez and R Semino, JOURNAL OF MATERIALS CHEMISTRY A, 12, 4572-4582 (2024). (DOI: 10.1039/d3ta07361k) (abstract)
Optimization of β-cyclodextrin based ultrasonic-assisted extraction of apigenin and luteolin from celery seed using support vector regression and different nature-inspired optimization algorithms, NT Hang and TTK My and BT Thom and TM Nghia and PN Van, CHEMICAL ENGINEERING COMMUNICATIONS, 211, 920-936 (2024). (DOI: 10.1080/00986445.2024.2309564) (abstract)
Elucidating the roles of chemistry, compositional complexity, and short-range order in the dislocation energetics of body-centered-cubic concentrated solid solutions, WQ Wang and F Walsh and RO Ritchie and M Asta, PHYSICAL REVIEW MATERIALS, 8, 013608 (2024). (DOI: 10.1103/PhysRevMaterials.8.013608) (abstract)
Study of vacancy ordering and the boson peak in metastable cubic Ge-Sb- Te using machine learning potentials, YJ Choi and M Ghim and SH Jhi, PHYSICAL REVIEW MATERIALS, 8, 013606 (2024). (DOI: 10.1103/PhysRevMaterials.8.013606) (abstract)
Combined Experimental and Computational Insight into the Role of Substrate in the Synthesis of Two-Dimensional WSe2, K Momeni and N Sakib and DEC Figueroa and S Paul and CY Chen and YC Lin and JA Robinson, ACS APPLIED MATERIALS & INTERFACES, 16, 6644-6652 (2024). (DOI: 10.1021/acsami.3c16761) (abstract)
Helium bubble evolution under cascade in bcc iron relevant to fusion conditions investigated by a novel coupling MD-OKMC method, LL Li and YS Hu and L Peng and JY Shi and YJ Sun and XF Hu and CW Hu, JOURNAL OF NUCLEAR MATERIALS, 591, 154908 (2024). (DOI: 10.1016/j.jnucmat.2024.154908) (abstract)
Feasibility of molecular dynamics simulation for process parameter guidance of silicon nitride thin films by PECVD, XN Yang and MJQ Wu and ML Jian and S Zhu and JW Jiang and LQ Yang, APPLIED SURFACE SCIENCE, 654, 159401 (2024). (DOI: 10.1016/j.apsusc.2024.159401) (abstract)
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Liquid Metal Doping Induced Asymmetry in Two-Dimensional Metal Oxides, MB Ghasemian and A Zavabeti and FM Allioux and P Sharma and M Mousavi and MA Rahim and RK Nekouei and JB Tang and AJ Christofferson and N Meftahi and S Rafiezadeh and SS Cheong and P Koshy and RD Tilley and CF Mcconville and SP Russo and C Ton-That and J Seidel and K Kalantar- Zadeh, SMALL, 20 (2024). (DOI: 10.1002/smll.202309924) (abstract)
A complex network of interdomain interactions underlies the conformational ensemble of monomeric TDP-43 and modulates its phase behavior, P Mohanty and A Rizuan and YC Kim and NL Fawzi and J Mittal, PROTEIN SCIENCE, 33, e4891 (2024). (DOI: 10.1002/pro.4891) (abstract)
Elucidating Morphology-Mobility Relationships of Organic Thin Films Through Transfer Learning-Assisted Multiscale Simulation, TH Tan and L Duan and D Wang, ADVANCED FUNCTIONAL MATERIALS, 34 (2024). (DOI: 10.1002/adfm.202313085) (abstract)
A fully coupled regularized mortar-type finite element approach for embedding one-dimensional fibers into three-dimensional fluid flow, N Hagmeyer and M Mayr and A Popp, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 125 (2024). (DOI: 10.1002/nme.7435) (abstract)
Exploring the Heat of Water Intrusion into a Metal-Organic Framework by Experiment and Simulation, AR Lowe and P Sleczkowski and E Arkan and A Le Donne and L Bartolomé and E Amayuelas and P Zajdel and M Chorazewski and S Meloni and Y Grosu, ACS APPLIED MATERIALS & INTERFACES, 16, 5286-5293 (2024). (DOI: 10.1021/acsami.3c15447) (abstract)
Wettability Alteration in Gas Condensate Reservoirs: A Critical Review of the Opportunities and Challenges, F Kazemi and A Khlyupin and R Azin and S Osfouri and A Khosravi and M Sedaghat and Y Kazemzadeh and KM Gerke and MV Karsanina, ENERGY & FUELS, 38, 1539-1565 (2024). (DOI: 10.1021/acs.energyfuels.3c03515) (abstract)
Study of high-pressure thermophysical properties of orthocarbonate Sr3CO5 using deep learning molecular dynamics simulations, XX Wang and T Song and ZS Lei and XW Sun and JH Tian and ZJ Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 6351-6361 (2024). (DOI: 10.1039/d3cp04833k) (abstract)
Rational Design of 2D Supramolecular Networks Switchable by External Electric Fields, FP Cometto and N Arisnabarreta and R Vanta and DK Jacquelin and V Vyas and BV Lotsch and PA Paredes-Olivera and EM Patrito and M Lingenfelder, ACS NANO, 18, 4287-4296 (2024). (DOI: 10.1021/acsnano.3c09775) (abstract)
The Dynamics of Per- and Polyfluoroalkyl Substances (PFAS) at Interfaces in Porous Media: A Computational Roadmap from Nanoscale Molecular Dynamics Simulation to Macroscale Modeling, KS Lari and GB Davis and A Kumar and JL Rayner and XZ Kong and MO Saar, ACS OMEGA, 9, 5193-5202 (2024). (DOI: 10.1021/acsomega.3c09201) (abstract)
An atomistic study of effects of temperature and Ni element on the phase transition and wear behavior of NiTi shape memory alloy, GT Li and J Bao and TY Yu and MJ Chen, TRIBOLOGY INTERNATIONAL, 192, 109309 (2024). (DOI: 10.1016/j.triboint.2024.109309) (abstract)
HIV-1 capsid shape, orientation, and entropic elasticity regulate translocation into the nuclear pore complex, A Hudait and GA Voth, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 121, e2313737121 (2024). (DOI: 10.1073/pnas.2313737121) (abstract)
Experimental study and modeling of the wettability of fluorine graphene. Corrosion behavior of the fluorine graphene layer on a copper substrate, SY Misyura and VS Morozov and VA Andryushchenko, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 685, 133269 (2024). (DOI: 10.1016/j.colsurfa.2024.133269) (abstract)
Dependence between glass transition and plasticity in amorphous aluminum oxide: A molecular dynamics study, JH Zhang and M De Meulder and EJ Frankberg and A Kuronen, JOURNAL OF NON-CRYSTALLINE SOLIDS, 628, 122840 (2024). (DOI: 10.1016/j.jnoncrysol.2024.122840) (abstract)
Charged nanoporous phosphorene as a water desalination membrane: insights from molecular dynamics, Gaganpreet and Y Pathania, NANOTECHNOLOGY, 35, 045703 (2024). (DOI: 10.1088/1361-6528/ad0504) (abstract)
Temperature-dependent differential capacitance of an ionic liquid- graphene-based supercapacitor, K Prakash and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 4657-4667 (2024). (DOI: 10.1039/d3cp05039d) (abstract)
A highly ductile carbon material made of triangle rings: A study of machine learning, G Huang and LC Zhang and SB Chu and Y Xie and YP Chen, APPLIED PHYSICS LETTERS, 124, 043103 (2024). (DOI: 10.1063/5.0189906) (abstract)
Rich proton dynamics and phase behaviours of nanoconfined ices, J Jiang and YR Gao and L Li and Y Liu and WD Zhu and CQ Zhu and JS Francisco and XC Zeng, NATURE PHYSICS, 20 (2024). (DOI: 10.1038/s41567-023-02341-8) (abstract)
Boosting phonon transport across AlN/SiC interface by fast annealing amorphous layers, S Tian and TH Wu and SQ Hu and DK Ma and LF Zhang, APPLIED PHYSICS LETTERS, 124, 042202 (2024). (DOI: 10.1063/5.0187793) (abstract)
Graphullerene: A Fully Atomistic Analysis of the Tensile Characteristics Under Temperature Variation, S Ajori and M Eghbalian and F Sadeghi, ADVANCED ENGINEERING MATERIALS, 26 (2024). (DOI: 10.1002/adem.202301128) (abstract)
Fast and Accurate Predictor-Corrector Methods Using Feedback- Accelerated Picard Iteration for Strongly Nonlinear Problems, XC Wang and W He and HY Feng and SN Atluri, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 139, 1263-1294 (2024). (DOI: 10.32604/cmes.2023.043068) (abstract)
Molecular dynamics simulations of displacement cascades in LiAlO2 and LiAl5O8 ceramics, A Roy and AM Casella and DJ Senor and WL Jiang and R Devanathan, SCIENTIFIC REPORTS, 14, 1897 (2024). (DOI: 10.1038/s41598-024-51222-4) (abstract)
Accuracy of TIP4P/2005 and SPC/Fw Water Models, JVL Valle and BHS Mendonça and MC Barbosa and H Chacham and EE de Moraes, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 1091-1097 (2024). (DOI: 10.1021/acs.jpcb.3c07044) (abstract)
Mechanistic Basis of Conductivity in Carbon Dioxide-Expanded Electrolytes: A Joint Experimental-Theoretical Study, CK Nilles and AK Borkowski and ER Bartlett and MA Stalcup and HJ Lee and KC Leonard and B Subramaniam and WH Thompson and JD Blakemore, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 2398-2410 (2024). (DOI: 10.1021/jacs.3c08145) (abstract)
Ultra-fast response behavior of aluminum hydride (AlH3) in a quasi- detonation environment, YJ Chen and YR Li and JB Fu and M Zhang and H Ren and QJ Jiao, JOURNAL OF MATERIALS SCIENCE, 59, 1537-1549 (2024). (DOI: 10.1007/s10853-023-09318-1) (abstract)
Layering Ni to mediate the Kirkendall effect (KE) in cu/ta nonequilibrium diffusion for enhanced abrasion resistance, XL Wang and BK Ning and YN Chen and QY Zhao and N Wang and P Sun and XQ Zhang and Y Kang, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 120, 106569 (2024). (DOI: 10.1016/j.ijrmhm.2024.106569) (abstract)
Effects of strain and defects on hydrogen diffusion and trapping in a-iron using a developed Fe-H reactive force field, XL Jiang and CW Yang and XL Wang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 58, 210-222 (2024). (DOI: 10.1016/j.ijhydene.2024.01.181) (abstract)
Revisiting bitumen-clay interaction using molecular dynamics: The role of surfactants, SX Ye and HL Zhang and JW Cao and Y Luo and YH Tang, JOURNAL OF MOLECULAR LIQUIDS, 396, 124066 (2024). (DOI: 10.1016/j.molliq.2024.124066) (abstract)
Atomistic mechanism of structural and volume relaxation below glass transition temperature in a soda-lime silicate glass revealed by Raman spectroscopy and its DFT calculations, T Suzuki and Y Hamada and M Shimizu and S Urata and Y Shimotsuma and K Miura, JOURNAL OF CHEMICAL PHYSICS, 160, 034501 (2024). (DOI: 10.1063/5.0181160) (abstract)
Energy stable scheme for random batch molecular dynamics, JY Liang and ZL Xu and Y Zhao, JOURNAL OF CHEMICAL PHYSICS, 160, 034101 (2024). (DOI: 10.1063/5.0187108) (abstract)
A simple efficient algorithm for molecular simulations of constant potential electrodes, RS Sitlapersad and AR Thornton and WK den Otter, JOURNAL OF CHEMICAL PHYSICS, 160, 034107 (2024). (DOI: 10.1063/5.0171502) (abstract)
Computing equilibrium free energies through a nonequilibrium quench, KX Liu and GM Rotskoff and E Vanden-Eijnden and GM Hocky, JOURNAL OF CHEMICAL PHYSICS, 160, 14771 (2024). (DOI: 10.1063/5.0176700) (abstract)
Exploring wettability variations on minerals surfaces: Insights from spreading coefficient and interaction energy analysis, JN Fan and JC Fan and XY Hong and HY Xu and HA Wu and FC Wang, GEOENERGY SCIENCE AND ENGINEERING, 234, 212672 (2024). (DOI: 10.1016/j.geoen.2024.212672) (abstract)
Atomistic simulation of structural transition and grain refinement in Fe nanowires driven by high strain rate compression, XX Guo and DD Jiang and JL Shao, JOURNAL OF APPLIED PHYSICS, 135, 035102 (2024). (DOI: 10.1063/5.0176619) (abstract)
Probing Electronic Band Structures of Dielectric Polymers via Pre- Breakdown Conduction, ZZ Li and C Wu and LH Chen and YF Wang and Z Mutulu and H Uehara and JR Zhou and M Cakmak and R Ramprasad and Y Cao, ADVANCED MATERIALS, 36 (2024). (DOI: 10.1002/adma.202310497) (abstract)
Machine learned force-fields for an Ab-initio quality description of metal-organic frameworks, S Wieser and E Zojer, NPJ COMPUTATIONAL MATERIALS, 10, 18 (2024). (DOI: 10.1038/s41524-024-01205-w) (abstract)
Effects of void defects on the mechanical properties of biphasic calcium phosphate nanoparticles: A molecular dynamics investigation, Q Zhang and X Wang and ML Yang and DG Xu, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 151, 106385 (2024). (DOI: 10.1016/j.jmbbm.2024.106385) (abstract)
The anisotropy of deformation twinning in bcc materials: Mechanical loading, temperature effect, and twin-twin interaction, AH Zahiri and M Lotfpour and J Ombogo and E Vitral and L Cao, ACTA MATERIALIA, 266, 119681 (2024). (DOI: 10.1016/j.actamat.2024.119681) (abstract)
A new analytical surface energy model for arbitrary (h k l) planes in BCC and FCC metals, A Seoane and XM Bai, SURFACES AND INTERFACES, 45, 103841 (2024). (DOI: 10.1016/j.surfin.2023.103841) (abstract)
A 3D metallic porous sulfurized carbon anode identified by global structure search for Na-ion batteries with fast diffusion kinetics, MM Obeid and JH Liu and PH Du and TY Liu and Q Sun, JOURNAL OF ENERGY STORAGE, 82, 110587 (2024). (DOI: 10.1016/j.est.2024.110587) (abstract)
Evaluation of mechanical behaviour of gap-graded soils with particle property disparity, DY Liu and MT Wang and C Wang, COMPUTERS AND GEOTECHNICS, 167, 106099 (2024). (DOI: 10.1016/j.compgeo.2024.106099) (abstract)
Insights into scratching force in axial ultrasonic vibration-assisted single grain scratching, YQ Zhang and ZW Hu and Y Chen and YQ Yu and JF Jin and Q Peng and XP Xu, JOURNAL OF MANUFACTURING PROCESSES, 112, 150-160 (2024). (DOI: 10.1016/j.jmapro.2024.01.005) (abstract)
Molecular dynamics simulations of a nanobubble's collapse-induced erosion on nickel boundary and porous nickel foam boundary, S Rezaee and E Kadivar and O el Moctar, JOURNAL OF MOLECULAR LIQUIDS, 397, 124029 (2024). (DOI: 10.1016/j.molliq.2024.124029) (abstract)
Concurring effect of doping and composition on the thermodynamic properties of amorphous GexSe1-x alloys, F Tavanti and A Calzolari, ACTA MATERIALIA, 266, 119676 (2024). (DOI: 10.1016/j.actamat.2024.119676) (abstract)
Additive manufacturing of a new non-equiatomic high-entropy alloy with exceptional strength-ductility synergy via in-situ alloying, SH Yan and XP He and M Krüger and YS Li and Q Jia, MATERIALS & DESIGN, 238, 112676 (2024). (DOI: 10.1016/j.matdes.2024.112676) (abstract)
Energy renormalization for temperature transferable coarse-graining of silicone polymer, DW Zhang and Y Wang and M Safaripour and DA Bellido- Aguilar and KR Van Donselaar and DC Webster and AB Croll and WJ Xia, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 4541-4554 (2024). (DOI: 10.1039/d3cp05969c) (abstract)
Effects of radiation damage on the yielding and fracture of nanowires, D Vizoso and R Dingreville, NANOSCALE, 16, 3071-3080 (2024). (DOI: 10.1039/d3nr06519g) (abstract)
Unlocking osmotic energy harvesting potential in challenging real-world hypersaline environments through vermiculite-based hetero-nanochannels, J Wang and Z Cui and SZ Li and ZY Song and ML He and DX Huang and Y Feng and YZ Liu and K Zhou and XD Wang and L Wang, NATURE COMMUNICATIONS, 15, 608 (2024). (DOI: 10.1038/s41467-023-44434-1) (abstract)
Role of metal passivator on production of hydrogen gas in insulating oil and oil-impregnated insulation paper, HJ Wang and GH Qu and ST Li, ENERGY REPORTS, 11, 1544-1550 (2024). (DOI: 10.1016/j.egyr.2024.01.012) (abstract)
Designing the composition and optimizing the mechanical properties of non-equiatomic FeCoNiTi high-entropy alloys, W Li and Q Gao and JQ Ren and Q Wang and JC Li and HT Xue and XF Lu and FL Tang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 29, 376-385 (2024). (DOI: 10.1016/j.jmrt.2024.01.111) (abstract)
Molecular dynamics simulation of oil displacement using surfactant in a nano-silica pore, W Yong and ZJ Wei and YF Zhou, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 684, 133165 (2024). (DOI: 10.1016/j.colsurfa.2024.133165) (abstract)
Investigation of phonon thermal transport in monolayer and bilayer 2D organic C60 networks, C Yang and A Wang and HQ Qi and WT Wang and WX Ji and XY Wang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 222, 125197 (2024). (DOI: 10.1016/j.ijheatmasstransfer.2024.125197) (abstract)
Control of segregation by non-uniform aeration in a fluidized bed spray granulator, A Atxutegi and M Atzori and J Bettien and T Lichtenegger and S Puttinger and S Pirker and S Heinrich, POWDER TECHNOLOGY, 435, 119348 (2024). (DOI: 10.1016/j.powtec.2023.119348) (abstract)
Anomalous strain-dependent thermal conductivity in the metal-organic framework HKUST-1, HZ Fan and PH Ying and ZY Fan and Y Chen and ZG Li and YG Zhou, PHYSICAL REVIEW B, 109, 045424 (2024). (DOI: 10.1103/PhysRevB.109.045424) (abstract)
Phase composition and microstructure of B4C particles reinforced aluminum matrix composites fabricated via direct laser deposition, GR Jiang and FC Jiang and ZB Chen and YX Li and WY Sun and CH Guo and Z Wang and CM Liu and YX Tong, JOURNAL OF MATERIALS SCIENCE, 59, 1398-1416 (2024). (DOI: 10.1007/s10853-023-09293-7) (abstract)
Modelling structure and ionic diffusion in a class of ionic liquid crystal-based solid electrolytes, MS Khan and A Van Roekeghem and S Mossa and F Ivol and L Bernard and L Picard and N Mingo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 4338-4348 (2024). (DOI: 10.1039/d3cp05048c) (abstract)
Theory and simulation of shock waves freely propagating through monoatomic non-Boltzmann gas, M Döntgen, THEORETICAL AND COMPUTATIONAL FLUID DYNAMICS, 38, 61-74 (2024). (DOI: 10.1007/s00162-023-00683-w) (abstract)
Uniform and Persistent Jumping Detachment of Condensed Nanodroplets, C Ma and L Wang and Z Xu and W Tong and QS Zheng, NANO LETTERS, 24, 1439-1446 (2024). (DOI: 10.1021/acs.nanolett.3c04930) (abstract)
Evidence of Spontaneous Formation of Two-Dimensional Amorphous Clathrates on Superhydrophilic Surfaces, YR Gao and SX Wang and J Jiang and Y Liu and JS Francisco and XC Zeng, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 2503-2513 (2024). (DOI: 10.1021/jacs.3c10701) (abstract)
Molecular Dynamics Simulation Study of the Effects of Water Content and Wettability on the Shear Properties of Kaolinite for the Failure of Clay Soil, M Lu and W Huang and YY Zheng, ACS APPLIED NANO MATERIALS, 7, 2843-2854 (2024). (DOI: 10.1021/acsanm.3c05023) (abstract)
Determining the thermal conductivity and phonon behavior of SiC materials with quantum accuracy via deep learning interatomic potential model, BQ Fu and YD Sun and WR Jiang and F Wang and LF Zhang and H Wang and B Xu, JOURNAL OF NUCLEAR MATERIALS, 591, 154897 (2024). (DOI: 10.1016/j.jnucmat.2024.154897) (abstract)
New insights into the degradation mechanism of TNT in supercritical water: Combining density functional theory with the reactive force field, J Jiang and SY Xu and FQ Zhao and XH Ju, JOURNAL OF MOLECULAR LIQUIDS, 396, 124040 (2024). (DOI: 10.1016/j.molliq.2024.124040) (abstract)
Possible approaches for simulating the formation of fuzz structure on tungsten surface under helium irradiation, JL Wang and JM Guo and YY Liu and WW Shao and K Xu and L Sun and XL Zhu and XD Pan and XC Li and GN Luo, COMPUTATIONAL MATERIALS SCIENCE, 235, 112807 (2024). (DOI: 10.1016/j.commatsci.2024.112807) (abstract)
Bulk-like phonon transport in multilayer graphene nanostructures with consecutive twist angles, JW Zhang and XZ Wang and FW Yang and J Wu and YX Wang and B Song and TH Liu, SURFACES AND INTERFACES, 45, 103893 (2024). (DOI: 10.1016/j.surfin.2024.103893) (abstract)
Understanding the spall behaviors of single crystalline aluminum under double decaying shock loadings: Atomistic simulations and theoretical models, Q Zhang and AM He and FQ Zhao and TT Zhou and P Wang, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 105, 105237 (2024). (DOI: 10.1016/j.euromechsol.2024.105237) (abstract)
Dislocation-mediated plasticity in the intermetallic SmCo5 phase, T Stollenwerk and NZZ Ulumuddin and PL Sun and SH Lee and M Seehaus and K Skokov and O Gutfleisch and ZC Xie and S Korte-Kerzel, ACTA MATERIALIA, 266, 119669 (2024). (DOI: 10.1016/j.actamat.2024.119669) (abstract)
Molecular dynamics simulation of deformation behavior of nanocrystal CuNiAlCo medium-entropy alloys, Q Li and DD Zhang and Y Yang and LY Bao, MATERIALS TODAY COMMUNICATIONS, 38, 108140 (2024). (DOI: 10.1016/j.mtcomm.2024.108140) (abstract)
Effect of cuttings particle content on the tribological behavior of Fe/DLC at casing and drill pipe joints: A molecular dynamics study, XH Zhu and XW Wang and YH Liu and YY Luo and H Zhang and B Li and DB Mao, JOURNAL OF MOLECULAR LIQUIDS, 396, 124006 (2024). (DOI: 10.1016/j.molliq.2024.124006) (abstract)
Atomistic modelling of the Pb-Bi system from a constructed bond order potential, JL Hu and Z Liu and DK Peng and ZB Liang and HR Gong and LY Yang and CP Liang, JOURNAL OF NUCLEAR MATERIALS, 591, 154904 (2024). (DOI: 10.1016/j.jnucmat.2024.154904) (abstract)
Formation of grain boundaries in nanocrystalline SiC ceramics examined by powder diffraction supported by MD simulations, S Stelmakh and S Gierlotka and K Skrobas and B Palosz, JOURNAL OF ALLOYS AND COMPOUNDS, 978, 173474 (2024). (DOI: 10.1016/j.jallcom.2024.173474) (abstract)
Atomistic insights into sluggish crystal growth in CoNi-containing multi-principal element alloys, DX Cui and JR Qu and JB Zhang and SJ Li and X Li and YS Wang and Y Yang and HF Wang, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 29, 109-118 (2024). (DOI: 10.1016/j.jmrt.2024.01.110) (abstract)
Nanosphere Chain Model of Magnetic Fluid and Its Dynamic Performance, K Wang and B Liu and XY Lian and SH Xuan and HX Deng and XL Gong, LANGMUIR, 40, 6187-6197 (2024). (DOI: 10.1021/acs.langmuir.3c03538) (abstract)
GiftBTE: an efficient deterministic solver for non-gray phonon Boltzmann transport equation, Y Hu and R Jia and JX Xu and YF Sheng and MH Wen and J Lin and YX Shen and H Bao, JOURNAL OF PHYSICS-CONDENSED MATTER, 36, 025901 (2024). (DOI: 10.1088/1361-648X/acfdea) (abstract)
The role of randomly packed particles on macroscopic elastic bonded grain properties, S Martin and MA Cooper, COMPUTATIONAL PARTICLE MECHANICS, 11, 1463-1485 (2024). (DOI: 10.1007/s40571-023-00704-9) (abstract)
Advances in boron nitride-based nanomaterials for environmental remediation and water splitting: a review, V Gadore and SR Mishra and AK Singh and M Ahmaruzzaman, RSC ADVANCES, 14, 3447-3472 (2024). (DOI: 10.1039/d3ra08323c) (abstract)
A-site cation controlled localization of dipole correlations in a relaxor material, JH Zhang and D Behrendt and YB Qi and AM Rappe, PHYSICAL REVIEW MATERIALS, 8, 014406 (2024). (DOI: 10.1103/PhysRevMaterials.8.014406) (abstract)
Uneven Strain Distribution Induces Consecutive Dislocation Slipping, Plane Gliding, and Subsequent Detwinning of Penta-Twinned Nanoparticles, M Song and JM Cui and C Ophus and J Lee and TY Yan and KA Fichthorn and DS Li, NANO LETTERS, 24, 1153-1159 (2024). (DOI: 10.1021/acs.nanolett.3c03788) (abstract)
Perturbative Expansion in Reciprocal Space: Bridging Microscopic and Mesoscopic Descriptions of Molecular Interactions, J Jin and DR Reichman, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 1061-1078 (2024). (DOI: 10.1021/acs.jpcb.3c06048) (abstract)
Structure, Dynamics, and Rheological Behavior of Associative Polymers Formed by Hydrogen Bonds, HX Li and YM Wang and WF Zhang and RB Ma and XY Zhao and X Liu and LQ Zhang and YY Gao, MACROMOLECULES, 57, 1106-1117 (2024). (DOI: 10.1021/acs.macromol.3c01794) (abstract)
A computational mechanics model for producing molecular assembly using molecularly woven pantographs, B Goh and J Choi, CELL REPORTS PHYSICAL SCIENCE, 5, 101750 (2024). (DOI: 10.1016/j.xcrp.2023.101750) (abstract)
Vacancy-induced phonon localization in boron arsenide using a unified neural network interatomic potential, JJ Zhang and H Zhang and J Wu and X Qian and B Song and CT Lin and TH Liu and RG Yang, CELL REPORTS PHYSICAL SCIENCE, 5, 101760 (2024). (DOI: 10.1016/j.xcrp.2023.101760) (abstract)
Modeling the Coupled Mass-Heat Transport in Lennard-Jones-Like Binary Mixtures by Approach-to-Equilibrium Molecular Dynamics, A Cappai and L Colombo and C Melis, ADVANCED THEORY AND SIMULATIONS, 7 (2024). (DOI: 10.1002/adts.202300849) (abstract)
Replica exchange molecular dynamics for Li-intercalation in graphite: a new solution for an old problem, H Park and DS Wragg and AY Koposov, CHEMICAL SCIENCE, 15 (2024). (DOI: 10.1039/d3sc06107h) (abstract)
GAFF-Based Polarizable Force Field Development and Validation for Ionic Liquids, N Wang and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 871-881 (2024). (DOI: 10.1021/acs.jpcb.3c07238) (abstract)
ASCAEO: accelerated sine cosine algorithm hybridized with equilibrium optimizer with application in image segmentation using multilevel thresholding, S Thapliyal and N Kumar, EVOLVING SYSTEMS, 15, 1297-1358 (2024). (DOI: 10.1007/s12530-023-09552-7) (abstract)
Unravelling abnormal in-plane stretchability of two-dimensional metal- organic frameworks by machine learning potential molecular dynamics, D Fan and A Ozcan and P Lyu and G Maurin, NANOSCALE, 16, 3438-3447 (2024). (DOI: 10.1039/d3nr05966a) (abstract)
Mesoscale simulation of biomembranes with FreeDTS, W Pezeshkian and JH Ipsen, NATURE COMMUNICATIONS, 15, 548 (2024). (DOI: 10.1038/s41467-024-44819-w) (abstract)
Microscopic mechanisms of pressure-induced amorphous-amorphous transitions and crystallisation in silicon, Z Fan and H Tanaka, NATURE COMMUNICATIONS, 15, 368 (2024). (DOI: 10.1038/s41467-023-44332-6) (abstract)
How Permanent Are the Permanent Macrodipoles of Anthranilamide Bioinspired Molecular Electrets?, MY Yang and O O'Mari and WA Goddard and VI Vullev, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 5162-5172 (2024). (DOI: 10.1021/jacs.3c10525) (abstract)
Molecular dynamics simulation of strained controlled gas diffusion in polyimide membranes, SW Deng and GY Luo and ZQ Chai and ZJ Li and Y Sun and FC Huan and CL Qiu and JG Wang, MATERIALS TODAY COMMUNICATIONS, 38, 108099 (2024). (DOI: 10.1016/j.mtcomm.2024.108099) (abstract)
Structure of quantum supercooled liquids, G Krishnan and U Harbola, PHYSICAL REVIEW E, 109, 014115 (2024). (DOI: 10.1103/PhysRevE.109.014115) (abstract)
Time-temperature correlations of amorphous thermoplastics at large strains based on molecular dynamics simulations, WY Zhao and R Xiao and P Steinmann and S Pfaller, MECHANICS OF MATERIALS, 190, 104926 (2024). (DOI: 10.1016/j.mechmat.2024.104926) (abstract)
Basic thermodynamic and dynamic characteristics of the glass forming intermetallics, J Wang and ZQ Cai and H Kang and BK Huo and YH Zhang and YQ Gao and ZJ Li and SD Feng and LM Wang, MATERIALS & DESIGN, 238, 112665 (2024). (DOI: 10.1016/j.matdes.2024.112665) (abstract)
The effects of twist angle and loading mode on the deformation behavior of bicrystal copper, WW Pang and RB Chen and AS Liu and K Yang and SY Yu, MATERIALS TODAY COMMUNICATIONS, 38, 108123 (2024). (DOI: 10.1016/j.mtcomm.2024.108123) (abstract)
The sink efficiency of symmetric tilt grain boundary under displacement cascade in zirconium, CL Xu and XB Tian and WT Jiang and QY Wang and HD Fan, JOURNAL OF NUCLEAR MATERIALS, 591, 154911 (2024). (DOI: 10.1016/j.jnucmat.2024.154911) (abstract)
Molecular insight into how the position of an abasic site modifies DNA duplex stability and dynamics, B Ashwood and MS Jones and YM Lee and JR Sachleben and AL Ferguson and A Tokmakoff, BIOPHYSICAL JOURNAL, 123, 118-133 (2024). (DOI: 10.1016/j.bpj.2023.11.022) (abstract)
Analysis of static and dynamic mechanical properties of carbon black/carbon nanotubes hybrid filled natural rubber nanocomposites using coarse-grained molecular dynamics, JZ Cui and FL Zeng and DH Wei and YS Wang, POLYMER COMPOSITES, 45, 5148-5163 (2024). (DOI: 10.1002/pc.28117) (abstract)
Conformational and static properties of tagged chains in solvents: effect of chain connectivity in solvent molecules, HY Li and ZY Wang and BK Zhang, SOFT MATTER, 20, 3073-3081 (2024). (DOI: 10.1039/d3sm01473h) (abstract)
Surface stratification determines the interfacial water structure of simple electrolyte solutions, Y Litman and KY Chiang and T Seki and Y Nagata and M Bonn, NATURE CHEMISTRY, 16 (2024). (DOI: 10.1038/s41557-023-01416-6) (abstract)
Deformation behaviors of hydrogen filled boron nitride and boron nitride - carbon nanotubes: Molecular dynamics simulations of proposed materials for hydrogen storage, gas sensing, and radiation shielding, JFN Dethan and N Ramakrishnan and MA Rhamdhani and M Pownceby and V Swamy, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 57, 746-758 (2024). (DOI: 10.1016/j.ijhydene.2024.01.084) (abstract)
Molecular dynamics simulations of the interface friction behavior between fiber-reinforced polymer pile and sand, JH Wan and A Zaoui and XY Li and YY Zheng, TRIBOLOGY INTERNATIONAL, 192, 109288 (2024). (DOI: 10.1016/j.triboint.2024.109288) (abstract)
Growth kinetics and morphology characterization of binary polymeric fluid under random photo-illumination, AK Singh and A Chauhan and A Singh, JOURNAL OF CHEMICAL PHYSICS, 160, 024907 (2024). (DOI: 10.1063/5.0181688) (abstract)
Nuclear induction line shape: Non-Markovian diffusion with boundaries, M Niknam and LS Bouchard, JOURNAL OF CHEMICAL PHYSICS, 160, 024305 (2024). (DOI: 10.1063/5.0179178) (abstract)
Bottom-to-top modeling of epoxy resins: From atomic models to mesoscale fracture mechanisms, J Konrad and D Zahn, JOURNAL OF CHEMICAL PHYSICS, 160, 024111 (2024). (DOI: 10.1063/5.0180355) (abstract)
On De Gennes narrowing of fluids confined at the molecular scale in nanoporous materials, W Kellouai and JL Barrat and P Judeinstein and M Plazanet and B Coasne, JOURNAL OF CHEMICAL PHYSICS, 160, 024113 (2024). (DOI: 10.1063/5.0186956) (abstract)
Thermal Property of Fullerene Fibers: One-Dimensional Material with Exceptional Thermal Performance, Z Li and Y Chen and ZH Li and Y Zhang and N Wei and YH Cheng and JH Zhao, SMALL, 20, 2307671 (2024). (DOI: 10.1002/smll.202307671) (abstract)
Efficient characterization of double-cross-linked networks in hydrogels using data-inspired coarse-grained molecular dynamics model, T Zong and X Liu and XY Zhang and QS Yang, JOURNAL OF CHEMICAL PHYSICS, 160, 024115 (2024). (DOI: 10.1063/5.0180847) (abstract)
Ideal conductor/dielectric model (ICDM): A generalized technique to correct for finite-size effects in molecular simulations of hindered ion transport, BA Shoemaker and A Haji-Akbari, JOURNAL OF CHEMICAL PHYSICS, 160, 024116 (2024). (DOI: 10.1063/5.0180029) (abstract)
Nuclear quantum effects in the acetylene:ammonia plastic co-crystal, AC Thakur and RC Remsing, JOURNAL OF CHEMICAL PHYSICS, 160, 024502 (2024). (DOI: 10.1063/5.0179161) (abstract)
Rejuvenating oxidized paving asphalts - When softeners meet asphaltene dispersants, Y Liu and W Cao, FUEL, 363, 130948 (2024). (DOI: 10.1016/j.fuel.2024.130948) (abstract)
Localized stacked hyper branched anion exchange membrane for fuel cell, XQ Ma and Q Xiang and W Yuan and XL Lu and LP Zeng and CL Yuan and JT Si and JC Wang and Q Liao and ZD Wei, JOURNAL OF MEMBRANE SCIENCE, 694, 122432 (2024). (DOI: 10.1016/j.memsci.2024.122432) (abstract)
Effect of thermal shock on ZnO/Ag/ZnO nano-multilayers: Photoelectric property degradation, L Li and S Gao and Z Zhang and YQ Tang and P Yang, SOLAR ENERGY, 269, 112331 (2024). (DOI: 10.1016/j.solener.2024.112331) (abstract)
Prediction and understanding of barocaloric effects in orientationally disordered materials from molecular dynamics simulations, C Escorihuela-Sayalero and LC Pardo and M Romanini and N Obrecht and S Loehle and P Lloveras and JL Tamarit and C Cazorla, NPJ COMPUTATIONAL MATERIALS, 10, 13 (2024). (DOI: 10.1038/s41524-024-01199-5) (abstract)
Viscosity and Structure Studies of Iron-Based Quaternary Melts: The Effect of S, XY Fan and YN Huang and JX Han and SC Gao and JL Zhang and KX Jiao and ZL Chen, METALS AND MATERIALS INTERNATIONAL, 30, 1783-1793 (2024). (DOI: 10.1007/s12540-023-01608-2) (abstract)
Formation Onset of Flat-Perylene Prenucleation Clusters in Vacuum, D Husanova and J Ochilov and U Khalilov, CHEMICAL PHYSICS, 579, 112191 (2024). (DOI: 10.1016/j.chemphys.2024.112191) (abstract)
ReaxFF molecular dynamics simulation on the combustion mechanism of toluene/ethanol/n-heptane mixed fuel, CC Xu and J Ye and Y Zhang and FC Hou and BC Chen and J Sun and Z Mei and L Song, CHEMICAL PHYSICS, 579, 112188 (2024). (DOI: 10.1016/j.chemphys.2024.112188) (abstract)
Insights into orientation-dependent plasticity deformation of HfNbTaTiZr refractory high entropy alloy: An atomistic investigation, W Jian and L Ren, INTERNATIONAL JOURNAL OF PLASTICITY, 173, 103867 (2024). (DOI: 10.1016/j.ijplas.2023.103867) (abstract)
Maximizing the yield stress via synergistic optimization of grain sizes and solute concentrations in extremely fine nanograined metals: A molecular dynamics study, H Peng and W Huo and W Zhang and S Zhang and Y Tang and G Chang and L Li and X Li and L Dong and F Liu, MATERIALS TODAY COMMUNICATIONS, 38, 108075 (2024). (DOI: 10.1016/j.mtcomm.2024.108075) (abstract)
Effect of rapid thermal annealing on the surface properties of the microlens arrays machined on monocrystalline silicon, XA Pu and HH Du and JH Xu and P Huang and ZW Zhu, APPLIED SURFACE SCIENCE, 652, 159314 (2024). (DOI: 10.1016/j.apsusc.2024.159314) (abstract)
Mechanisms of dissolution from gibbsite step edges elucidated by ab initio molecular dynamics with enhanced sampling, Q Guo and M Pouvreau and KM Rosso and AE Clark, GEOCHIMICA ET COSMOCHIMICA ACTA, 366, 201-209 (2024). (DOI: 10.1016/j.gca.2023.11.007) (abstract)
Electrodeposition of nanocrystalline cobalt from sulfate baths containing butynediol ethoxylate, T Li and XJ Wei and YX Chen and LC Duan and BS Pan, MATERIALS CHEMISTRY AND PHYSICS, 314, 128927 (2024). (DOI: 10.1016/j.matchemphys.2024.128927) (abstract)
Grain boundary network plasticity: Reduced-order modeling of deformation-driven shear-coupled microstructure evolution, D Bugas and B Runnels, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 184, 105541 (2024). (DOI: 10.1016/j.jmps.2024.105541) (abstract)
Directional motion of water droplets enhances anti-icing failure of structural superhydrophobic surfaces, D Liu and A Mahmood and Y Sun and QY Wang, SURFACES AND INTERFACES, 45, 103878 (2024). (DOI: 10.1016/j.surfin.2024.103878) (abstract)
Hydrogen interaction with vacancy defects in tungsten: Unraveling the influence on diffusion mechanisms and mechanical properties, A Alivaliollahi and G Alahyarizadeh and A Minuchehr, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 57, 889-903 (2024). (DOI: 10.1016/j.ijhydene.2024.01.114) (abstract)
Bidirectional phase transformation facilitated by ε-martensite bands interaction in metastable Fe50Mn30Co10Cr10 dual-phase high entropy alloys, YX Liang and L Zhang and CY Bai and JF Zhao and LB Wang and W Guo and J Tu and Q Wan, MATERIALS CHARACTERIZATION, 208, 113655 (2024). (DOI: 10.1016/j.matchar.2024.113655) (abstract)
Insight into the structure and transport properties of CaO-SiO2-P2O5 system during the phosphorus enrichment process: A molecular dynamics simulation, H Sun and J Yang and RH Zhang and LY Xu, JOURNAL OF NON- CRYSTALLINE SOLIDS, 627, 122818 (2024). (DOI: 10.1016/j.jnoncrysol.2023.122818) (abstract)
Atomic-scale evolution of hydrogenated fullerene-like carbon in the presence of black phosphorus, GB Tang and FH Su and FH Liu and ZC Liu and Q Li and YJ Chen and ZW Liang and PK Chu, APPLIED SURFACE SCIENCE, 652, 159322 (2024). (DOI: 10.1016/j.apsusc.2024.159322) (abstract)
From groove to hillocks - Atomic-scale simulations of swift heavy ion grazing impacts on CaF2, RA Rymzhanov and M Cosic and N Medvedev and AE Volkov, APPLIED SURFACE SCIENCE, 652, 159310 (2024). (DOI: 10.1016/j.apsusc.2024.159310) (abstract)
Screw dislocation core interaction with C or Nb in y-TiAl: A multiscale study, JK Wang and TL Tan and JC Li and Y Chen and H Wang, ACTA MATERIALIA, 266, 119647 (2024). (DOI: 10.1016/j.actamat.2023.119647) (abstract)
A priori procedure to establish spinodal decomposition in alloys, S Divilov and H Eckert and C Toher and R Friedrich and AC Zettel and DW Brenner and WG Fahrenholtz and DE Wolfe and E Zurek and JP Maria and N Hotz and X Campilongo and S Curtarolo, ACTA MATERIALIA, 266, 119667 (2024). (DOI: 10.1016/j.actamat.2024.119667) (abstract)
SPIRAL: An efficient algorithm for the integration of the equation of rotational motion, CA del Valle and V Angelidakis and S Roy and JD Muñoz and T Pöschel, COMPUTER PHYSICS COMMUNICATIONS, 297, 109077 (2024). (DOI: 10.1016/j.cpc.2023.109077) (abstract)
The effect of migrating Σ3 112 incoherent twin boundary on radiation tolerance of nanotwinned copper, HX Xie and LH Sun and TT He and GH Lu, ACTA MATERIALIA, 266, 119668 (2024). (DOI: 10.1016/j.actamat.2024.119668) (abstract)
Magnetically driven confined colloids: From enhanced diffusion to bidirectional transport, M Ostinato and A Ortiz-Ambriz and P Tierno, JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 591, 171701 (2024). (DOI: 10.1016/j.jmmm.2023.171701) (abstract)
Accurate and Transferable Machine Learning Potential for Molecular Dynamics Simulation of Sodium Silicate Glasses, M Bertani and T Charpentier and F Faglioni and A Pedone, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 1358-1370 (2024). (DOI: 10.1021/acs.jctc.3c01115) (abstract)
Hydrogen-bond regulation in organic/aqueous hybrid electrolyte for safe and high-voltage K-ion batteries, MT Xia and HW Fu and KR Lin and AM Rao and LM Cha and H Liu and J Zhou and CX Wang and BA Lu, ENERGY & ENVIRONMENTAL SCIENCE, 17, 1255-1265 (2024). (DOI: 10.1039/d3ee03729k) (abstract)
Pool boiling simulation using molecular dynamics approach: Comparing the effectiveness of adding nanoparticles versus creating porous nanostructures, H Hajebzadeh and E Abedini and P Adibi and M Hosseini, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 238, 5945-5958 (2024). (DOI: 10.1177/09544062231221876) (abstract)
Mobility of screw dislocations absorbed in <110> symmetric tilt grain boundaries in Al, J Kempfert and DE Spearot, PHILOSOPHICAL MAGAZINE, 104, 343-363 (2024). (DOI: 10.1080/14786435.2023.2301535) (abstract)
Understanding the application of covalent adaptable networks in self- repair materials based on molecular simulation, X Cui and L Zhang and YL Yang and P Tang, SOFT MATTER, 20, 1486-1498 (2024). (DOI: 10.1039/d3sm01364b) (abstract)
Thermal transport in multilayer silicon carbide nanoribbons: reverse non-equilibrium molecular dynamics, FZ Zanane and LB Drissi and EH Saidi and M Bousmina and OF Fehri, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 5414-5428 (2024). (DOI: 10.1039/d3cp05459d) (abstract)
Generative Adversarial Network Applications in Industry 4.0: A Review, CA Akar and RA Massih and A Yaghi and J Khalil and M Kamradt and A Makhoul, INTERNATIONAL JOURNAL OF COMPUTER VISION, 132, 2195-2254 (2024). (DOI: 10.1007/s11263-023-01966-9) (abstract)
Anomalous Thermal Effects on Fracture in Anhydrous Amorphous Calcium Carbonate, JM Rimsza and AG Ilgen, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 1249-1257 (2024). (DOI: 10.1021/acs.jpcc.3c05985) (abstract)
Effect of Interlayer Spaces and Interfacial Structures on High- Performance MXene/Ionic Liquid Supercapacitors: A Molecular Dynamics Simulation, XY Sun and Y Li and YL Wang and ZM Liu and K Dong and SJ Zhang, LANGMUIR, 40, 2220-2229 (2024). (DOI: 10.1021/acs.langmuir.3c03277) (abstract)
Effect of Adsorbed Carboxylates on the Dissolution of Boehmite Nanoplates in Highly Alkaline Solutions, YT Zhao and Q Guo and SC Xue and P Chen and Q Zhao and LL Liu and H Hlushko and J Laverne and CI Pearce and AJ Miao and ZM Wang and KM Rosso and X Zhang, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 58, 2017-2026 (2024). (DOI: 10.1021/acs.est.3c06595) (abstract)
Molecular Dynamics Simulation of Adhesion of Additive Molecules in Paint Materials toward Enhancement of Anticorrosion Performance, H Suzuki and H Ejima and I Ohnishi and T Ichiki and Y Shibuta, ACS OMEGA, 9, 4656-4663 (2024). (DOI: 10.1021/acsomega.3c07902) (abstract)
The sensitive aspects of modelling polymer-ceramic composite solid- state electrolytes using molecular dynamics simulations, M Kozdra and D Brandell and CM Araujo and A Mace, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 6216-6227 (2024). (DOI: 10.1039/d3cp04617f) (abstract)
Symmetry versus asymmetry game in vaporization enthalpies of imidazolium-based ionic liquids, SP Verevkin and DH Zaitsau and RN Nagrimanov and Y Zhang and EJ Maginn and A Stark, JOURNAL OF MOLECULAR LIQUIDS, 395, 123850 (2024). (DOI: 10.1016/j.molliq.2023.123850) (abstract)
Wear-resistant CoCrNi multi-principal element alloy at cryogenic temperature, Y Ren and Q Zhou and DP Hua and ZB Huang and YL Li and Q Jia and P Gumbsch and C Greiner and HF Wang and WM Liu, SCIENCE BULLETIN, 69, 227-236 (2024). (DOI: 10.1016/j.scib.2023.12.003) (abstract)
Effects of grain size and dislocation density on thermally-induced martensitic transformation of nanocrystalline NiTi alloys, ZH Zhao and JP Lin and Y Xiao and JY Min, JOURNAL OF ALLOYS AND COMPOUNDS, 978, 173490 (2024). (DOI: 10.1016/j.jallcom.2024.173490) (abstract)
Influence of strain rate on the compressive behavior of heterogeneous Cu/ Ta multilayer: A molecular dynamics simulation study, XP Liu and KZ Xu and P Lu and GF Wang, SOLID STATE COMMUNICATIONS, 379, 115432 (2024). (DOI: 10.1016/j.ssc.2024.115432) (abstract)
Atomistic origins of deformation-induced structural anisotropy in metaphosphate glasses and its influence on mechanical properties, A Atila and E Bitzek, JOURNAL OF NON-CRYSTALLINE SOLIDS, 627, 122822 (2024). (DOI: 10.1016/j.jnoncrysol.2024.122822) (abstract)
Unveiling the transport of water and ions in the nanocage of zeolitic imidazolate frameworks by molecular dynamics, YH Xie and CQ Huang and K Zhou and YL Liu, APPLIED SURFACE SCIENCE, 652, 159311 (2024). (DOI: 10.1016/j.apsusc.2024.159311) (abstract)
Nanoscale Insights into CO2 Enhanced Shale Gas Recovery in Gas-Water Coexisting Kerogen Nanopores, ZY Xie and YH Liang and Q Sun and LY Yu and DS Wang and B Liu, LANGMUIR, 40, 1717-1727 (2024). (DOI: 10.1021/acs.langmuir.3c02874) (abstract)
Development of Heteroatomic Constant Potential Method with Application to MXene-Based Supercapacitors, XB Lin and SR Tee and PRC Kent and DJ Searles and PT Cummings, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 651-664 (2024). (DOI: 10.1021/acs.jctc.3c00940) (abstract)
Thermodynamically Optimized Machine-Learned Reaction Coordinates for Hydrophobic Ligand Dissociation, ER Beyerle and P Tiwary, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 755-767 (2024). (DOI: 10.1021/acs.jpcb.3c08304) (abstract)
Nonmonotonic electrophoretic mobility of rodlike polyelectrolytes by multivalent coions in added salt, H Vahid and A Scacchi and M Sammalkorpi and T Ala-Nissila, PHYSICAL REVIEW E, 109, 014501 (2024). (DOI: 10.1103/PhysRevE.109.014501) (abstract)
Compressive reactive molecular dynamics on mechanical and structural behaviors of geopolymers: Imposing lateral constraints and varied temperatures, MX Fang and TF Wang and T Guo and P Shi and B Jiang and C Wang and YM Tu and G Sas and L Elfgren, APPLIED CLAY SCIENCE, 249, 107257 (2024). (DOI: 10.1016/j.clay.2024.107257) (abstract)
Predicting mechanical properties of CO2 hydrates: machine learning insights from molecular dynamics simulations, Y Zhang and ZX Song and YW Lin and Q Shi and YC Hao and YQ Fu and JY Wu and ZS Zhang, JOURNAL OF PHYSICS-CONDENSED MATTER, 36, 015101 (2024). (DOI: 10.1088/1361-648X/acfa55) (abstract)
Mg-doped cathodic properties and solid-state ionic conduction in P2-type layered material for Na-ion batteries and supercapacitors, R Panigrahi and BS Mallik, NEW JOURNAL OF CHEMISTRY, 48, 2063-2072 (2024). (DOI: 10.1039/d3nj04685k) (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 (2024). (DOI: 10.1021/acsami.3c15221) (abstract)
Molecular dynamics simulations of aggregation and viscosity properties of model asphaltene molecules containing a polycyclic hydrocarbon nucleus with toluene additive under shear interactions, BL Peng and LF Yuan and XQ Tang and Y Wang and YY Li and WD Liu and Y Pei, RSC ADVANCES, 14, 2577-2589 (2024). (DOI: 10.1039/d3ra06483b) (abstract)
Molecular Simulation of Surfactant Displacement of Residual Oil in Nanopores: Formation of Water Channels and Electrostatic Interaction, LP Fu and Y Cheng and KL Liao and ZQ Fang and ML Shao and JY Zhu and ZQ Xu and YY Xu, ACS OMEGA, 9, 4085-4095 (2024). (DOI: 10.1021/acsomega.3c09116) (abstract)
Ligand Phase Separation-Promoted, "Squeezing-Out" Mode Explaining the Mechanism and Implications of Neutral Nanoparticles That Escaped from Lysosomes, HY Zhao and YQ Chen and XY Luo and MJ Cai and JY Li and XY Lin and H Zhang and HM Ding and GL Jiang and Y Hu, ACS NANO, 18, 2162-2183 (2024). (DOI: 10.1021/acsnano.3c09452) (abstract)
Charge Transfer Kinetics of Redox-Active Microgels, AV Fatikhova and AV Sergeev and VY Rudyak and EY Kozhunova and AV Chertovich, LANGMUIR, 40, 1840-1847 (2024). (DOI: 10.1021/acs.langmuir.3c03187) (abstract)
Modeling Chemical Exfoliation of Non-van der Waals Chromium Sulfides by Machine Learning Interatomic Potentials and Monte Carlo Simulations, A Ibrahim and D Wines and C Ataca, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 1267-1283 (2024). (DOI: 10.1021/acs.jpcc.3c06168) (abstract)
Molecular Dynamics Study of the Diffusion of Helium in High-Density Polyethylene Composites Reinforced with Monocrystalline and Bicrystalline Hexagonal Boron Nitride Nanosheets: Implications for Helium Storage, K Kumar and SP Harsha and A Parashar, ACS APPLIED NANO MATERIALS, 7, 1978-1985 (2024). (DOI: 10.1021/acsanm.3c05216) (abstract)
ReaxFF Simulations of Self-Assembled Monolayers on Silver Surfaces and Nanocrystals, A Lahouari and JP Piquemal and J Richardi, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 1193-1201 (2024). (DOI: 10.1021/acs.jpcc.3c07098) (abstract)
Elevated temperature effects (T > 100 °C) on the interfacial water and microstructure swelling of Na-montmorillonite, WQ Chen and M Sedighi and F Curvalle and AP Jivkov, CHEMICAL ENGINEERING JOURNAL, 481, 148647 (2024). (DOI: 10.1016/j.cej.2024.148647) (abstract)
Topology-Based Detection and Tracking of Deadlocks Reveal Aging of Active Ring Melts, C Micheletti and I Chubak and E Orlandini and J Smrek, ACS MACRO LETTERS, 13, 124-129 (2024). (DOI: 10.1021/acsmacrolett.3c00567) (abstract)
Coaxially printed biomimetic BSPC with high strength and toughness, KK Song and SD Yang and YF Wei and NQ Shao and P He and YT Zhao and T Du and HZ Fan and QQ Zhang, MATERIALS & DESIGN, 238, 112648 (2024). (DOI: 10.1016/j.matdes.2024.112648) (abstract)
Enhanced Heat Dissipation for Macroscopic Metals Achieved by a Single- Layer Graphene, JY Fang and XJ Xu and Y Zhang and QC Ren and N Wei and P Zhao, ADVANCED MATERIALS INTERFACES, 11 (2024). (DOI: 10.1002/admi.202300877) (abstract)
Insights into role of synergistic interplay among collagen type I, collagen type II, and water on the structure and nanomechanics of collagen fibrils in annulus fibrosus: a molecular dynamics study, S Bhattacharya and DK Dubey, MOLECULAR SIMULATION, 50, 274-286 (2024). (DOI: 10.1080/08927022.2023.2300761) (abstract)
Electrochemical rewiring through quantum conductance effects in single metallic memristive nanowires, G Milano and F Raffone and K Bejtka and I De Carlo and M Fretto and FC Pirri and G Cicero and C Ricciardi and I Valov, NANOSCALE HORIZONS, 9 (2024). (DOI: 10.1039/d3nh00476g) (abstract)
PMC-IZ: A Simple Algorithm for the Electrostatics Calculation in Slab Geometric Molecular Dynamics Simulations, YP Huang and YJ Xia and LJ Yang and YQ Gao, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 832-841 (2024). (DOI: 10.1021/acs.jctc.3c01124) (abstract)
Vacancy-mediated inelasticity in two-dimensional vanadium-based dichalcogenides, A Baski and Z Singh and S Mukherjee, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 4668-4682 (2024). (DOI: 10.1039/d3cp04915a) (abstract)
Atomistic simulation of plasticity in Cu/Nb metallic nanolayered composites with thick interfaces, SJ Dong and YX Chen and CZ Zhou, SOLID STATE COMMUNICATIONS, 379, 115433 (2024). (DOI: 10.1016/j.ssc.2024.115433) (abstract)
Salt-acid-surfactant synergistic effects on interfacial characteristics of water/oil systems: A molecular dynamics simulation study, A Zeighami and Z Kargozarfard and NP Khiabani and S Ayatollahi, JOURNAL OF MOLECULAR LIQUIDS, 396, 123996 (2024). (DOI: 10.1016/j.molliq.2024.123996) (abstract)
Self-interstitial atom properties in Nb-Mo-Ta-W alloys, XR Zhou and A Barnett and EH Mang and ML Falk and ML Taheri and J Marian, COMPUTATIONAL MATERIALS SCIENCE, 234, 112765 (2024). (DOI: 10.1016/j.commatsci.2023.112765) (abstract)
Bicrystallography-informed Frenkel-Kontorova model for interlayer dislocations in strained 2D heterostructures, MT Ahmed and CH Wang and AS Banerjee and NC Admal, MECHANICS OF MATERIALS, 190, 104903 (2024). (DOI: 10.1016/j.mechmat.2023.104903) (abstract)
Molecular dynamics simulation of the direct bonding of (111)-oriented nanotwinned Cu and its related mechanical behavior, CD Wu and CF Liao, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 187, 111872 (2024). (DOI: 10.1016/j.jpcs.2024.111872) (abstract)
Uncovering crystallization mechanisms of SiO2-MnO based welding fluxes, H Yuan and ZJ Wang and YY Zhang and S Basu and ZS Li and C Wang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 627, 122824 (2024). (DOI: 10.1016/j.jnoncrysol.2024.122824) (abstract)
Electrodialysis desalination: Borophene membrane for ion separation using non-equilibrium molecular dynamics, N Naghdian and Z Ahadi and J Davoodi and CF Matta and M Shadman, JOURNAL OF MOLECULAR LIQUIDS, 396, 123945 (2024). (DOI: 10.1016/j.molliq.2023.123945) (abstract)
Existence state of Ti in diamond-like carbon coatings and its effects on hybrid structure and residual stress: Molecular dynamics simulations, JH Huang and JH Peng and XL Li, COMPUTATIONAL MATERIALS SCIENCE, 234, 112790 (2024). (DOI: 10.1016/j.commatsci.2024.112790) (abstract)
Probing the tribological behaviors of a-C films in CO2 environment based on ReaxFF molecular dynamics simulation, YH Liu and PH Xu and YY Luo and H Zhang and XW Wang and LG Liu and BT Che, COMPUTATIONAL MATERIALS SCIENCE, 234, 112776 (2024). (DOI: 10.1016/j.commatsci.2023.112776) (abstract)
Complex role of strain engineering of lattice thermal conductivity in hydrogenated graphene-like borophene induced by high-order phonon anharmonicity, J He and CQ Yu and S Lu and SY Shan and ZW Zhang and J Chen, NANOTECHNOLOGY, 35, 025703 (2024). (DOI: 10.1088/1361-6528/ad0127) (abstract)
Uncertainty driven active learning of coarse grained free energy models, BR Duschatko and J Vandermause and N Molinari and B Kozinsky, NPJ COMPUTATIONAL MATERIALS, 10, 9 (2024). (DOI: 10.1038/s41524-023-01183-5) (abstract)
Molecular dynamics simulation of microstructure and thermophysical properties of LiCl-CaCl2 eutectic molten salt, JL Liang and HL Zhang and DX Huo and H Li, INTERNATIONAL JOURNAL OF CHEMICAL REACTOR ENGINEERING, 22, 337-348 (2024). (DOI: 10.1515/ijcre-2023-0221) (abstract)
Deciphering the ultra-high plasticity in metal monochalcogenides, LW Wong and K Yang and W Han and XD Zheng and HY Wong and CS Tsang and CS Lee and SP Lau and TH Ly and M Yang and J Zhao, NATURE MATERIALS, 23 (2024). (DOI: 10.1038/s41563-023-01788-7) (abstract)
Anisotropic fluid flows in black phosphorus nanochannels, RD Jian and SW Wu and SY Tian and A Mashhadian and ZH Xu and S Leonardi and TF Luo and GP Xiong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 3890-3896 (2024). (DOI: 10.1039/d3cp04736a) (abstract)
Multistage Condensation Pathway Minimizes Hysteresis in Water Harvesting with Large-Pore Metal-Organic Frameworks, A Zaragoza and MH Factorovich and V Molinero, CHEMISTRY OF MATERIALS, 36, 708-719 (2024). (DOI: 10.1021/acs.chemmater.3c02113) (abstract)
PES and transport properties of the He⋯HBr complex from kinetic theory and molecular dynamics simulations, F Aghababaei and E Nemati-Kande, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 4724-4735 (2024). (DOI: 10.1039/d3cp05145e) (abstract)
Intermediate phase between jammed and unjammed amorphous solids, YL Jin and I Procaccia and T Samanta, PHYSICAL REVIEW E, 109, 014902 (2024). (DOI: 10.1103/PhysRevE.109.014902) (abstract)
Comparison of hydrostatic and non-hydrostatic compression of glassy carbon to 80 GPa, XS Huang and TB Shiell and A Salek and A Aghajamali and I Suarez-Martinez and QB Sun and TA Strobel and DR Mckenzie and NA Marks and DG Mcculloch and JE Bradby, CARBON, 219, 118763 (2024). (DOI: 10.1016/j.carbon.2023.118763) (abstract)
Investigating the surface gradient effects on the nano-machine's motion, H Shaygani and MA Bakhtiari and S Seifi and YM Mofrad and S Amir, COMPUTATIONAL MATERIALS SCIENCE, 234, 112774 (2024). (DOI: 10.1016/j.commatsci.2023.112774) (abstract)
Polishing-induced material attrition in surface-texturing AlN using a nanoscale polishing tool: An atomic-scale understanding, PC Le and TT Do and TH Fang and CI Lee, TRIBOLOGY INTERNATIONAL, 192, 109254 (2024). (DOI: 10.1016/j.triboint.2024.109254) (abstract)
Orientation-dependent atomic-scale mechanism and defect evolution in β-Ga2O3 thin film epitaxial growth, J Zhang and JL Zhao and JT Chen and MY Hua, APPLIED PHYSICS LETTERS, 124, 022102 (2024). (DOI: 10.1063/5.0177093) (abstract)
Effect of hydrogen on the chemical state, stoichiometry and density of amorphous Al2O3 films grown by thermal atomic layer deposition, C Cancellieri and S Gramatte and O Politano and L Lapeyre and F Klimashin and K Mackosz and I Utke and Z Novotny and AM Mueller and C Vockenhuber and V Turlo and LPH Jeurgens, SURFACE AND INTERFACE ANALYSIS, 56, 293-304 (2024). (DOI: 10.1002/sia.7282) (abstract)
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A story of two transitions: From adhesive to abrasive wear and from ductile to brittle regime, SZ Wattel and JF Molinari, JOURNAL OF CHEMICAL PHYSICS, 160, 014711 (2024). (DOI: 10.1063/5.0176553) (abstract)
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Electrolytes and cathode designs for next generation of silicon-based batteries - Comprehensive experimental and computational considerations, A Epshtein and I Baskin and Y Ein-Eli, BATTERIES & SUPERCAPS, 7 (2024). (DOI: 10.1002/batt.202300571) (abstract)
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The effect of curing regimes on the hydration products of lightweight ultra-high performance concrete: From experiments to MD simulations, GZ Zhang and W Zhang and Y Li and H Chen and JC Ge and YX Pan and DS Hou, CONSTRUCTION AND BUILDING MATERIALS, 412, 134865 (2024). (DOI: 10.1016/j.conbuildmat.2024.134865) (abstract)
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Molecular design of polyimide films for combating atomic oxygen erosion through combing experiments with simulations: A state-of-the-art review, YW Gong and H Tian and B Niu and Y Xing and XB Liang and YY Zhang and DH Long, POLYMER DEGRADATION AND STABILITY, 220, 110645 (2024). (DOI: 10.1016/j.polymdegradstab.2023.110645) (abstract)
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Primary irradiation damage in Ni-graphene nanocomposites with pre- existing hydrogen: insights from atomistic simulations, TH Liu and XT Yuan and H Huang, EUROPEAN PHYSICAL JOURNAL PLUS, 139, 22 (2024). (DOI: 10.1140/epjp/s13360-023-04812-6) (abstract)
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Active learning of the thermodynamics-dynamics trade-off in protein condensates, YX An and MA Webb and WM Jacobs, SCIENCE ADVANCES, 10, eadj2448 (2024). (DOI: 10.1126/sciadv.adj2448) (abstract)
Experimental and molecular dynamics study on micro-explosion of water- in-diesel droplets in the presence of solid nanoparticles, MR Wei and SW Yang and GL Guo and B Yuan and S Wu and HL Ju and ZW Wang, APPLIED THERMAL ENGINEERING, 241, 122334 (2024). (DOI: 10.1016/j.applthermaleng.2024.122334) (abstract)
Multi-component oil-water two phase flow in quartz and kerogen nanopores: A molecular dynamics study, WD Wang and JL Xu and SY Zhan and QH Xie and CW Wang and YL Su, FUEL, 362, 130869 (2024). (DOI: 10.1016/j.fuel.2024.130869) (abstract)
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Trapping waste metal ions in a hydrogel/coal powder composite for boosting sewage purification via solar-driven interfacial water evaporation with long-term durability, ZC Zuo and FB Zhu and L Wang and ZQ Wang and JH Zhao and ZT Ji and M An and YN Ye and WW Yu and ZY Wang and YQ Wang and Q Zheng, CHEMICAL ENGINEERING JOURNAL, 481, 148524 (2024). (DOI: 10.1016/j.cej.2024.148524) (abstract)
Simulation and Data-Driven Modeling of the Transport Properties of the Mie Fluid, G Chaparro and EA Müller, JOURNAL OF PHYSICAL CHEMISTRY B, 128, 551-566 (2024). (DOI: 10.1021/acs.jpcb.3c06813) (abstract)
Retardation effect of the pozzolanic reaction of low-calcium supplementary cementitious materials on clinker hydration at later age: Effects of pore solution, foreign ions, and pH, T Wang and S Medepalli and YQ Zheng and W Zhang and T Ishida and S Bishnoi and DS Hou and ZG Shi, CEMENT AND CONCRETE RESEARCH, 177, 107416 (2024). (DOI: 10.1016/j.cemconres.2023.107416) (abstract)
Kinetically Controlled Site-Specific Self-assembly of Hairy Colloids, SV Lenjani and CW Li and S Seckin and TAF König and H Merlitz and JU Sommer and C Rossner, LANGMUIR, 40, 2487-2499 (2024). (DOI: 10.1021/acs.langmuir.3c02207) (abstract)
Molecular Dynamics Simulations of Displacement Cascade in Ni-Based Concentrated Solid Solution Alloys, CQ Zhao and RX Xie and CL Xu and XB Tian and QY Wang and WT Jiang and HD Fan, ACTA MECHANICA SOLIDA SINICA, 37, 155-165 (2024). (DOI: 10.1007/s10338-023-00445-5) (abstract)
Combining stochastic resetting with Metadynamics to speed-up molecular dynamics simulations, O Blumer and S Reuveni and B Hirshberg, NATURE COMMUNICATIONS, 15, 240 (2024). (DOI: 10.1038/s41467-023-44528-w) (abstract)
Correlations in Charged Multipore Systems: Implications for Enhancing Selectivity and Permeability in Nanoporous Membranes, BA Shoemaker and O Khalifa and A Haji-Akbari, ACS NANO, 18, 1420-1431 (2024). (DOI: 10.1021/acsnano.3c07489) (abstract)
AMBERff at Scale: Multimillion-Atom Simulations with AMBER Force Fields in NAMD, S Antolínez and PE Jones and JC Phillips and JA Hadden- Perilla, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64, 543-554 (2024). (DOI: 10.1021/acs.jcim.3c01648) (abstract)
Prediction of mechanical properties of phagraphene nanosheets and nanotubes: A molecular dynamics study, A Sharma and D Bedi and S Sharma and S Ajori, COMPUTATIONAL MATERIALS SCIENCE, 233, 112770 (2024). (DOI: 10.1016/j.commatsci.2023.112770) (abstract)
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Morphological features of unmodified eutectic Si and morphological transformation after solution treatment, XX Lei and YK Li and XD Du, MATERIALS LETTERS, 358, 135870 (2024). (DOI: 10.1016/j.matlet.2024.135870) (abstract)
Molecular dynamics study of boiling heat transfer in nanochannels under capillary flow, SN Meng and XT Ma and H Gong and BC Wang and Z Cui, JOURNAL OF MOLECULAR LIQUIDS, 395, 123955 (2024). (DOI: 10.1016/j.molliq.2024.123955) (abstract)
Assessment of the classical theory validity through Cu50Zr50 nucleation and growth molecular dynamics simulations, JH Mazo and MF de Oliveira, JOURNAL OF NON-CRYSTALLINE SOLIDS, 627, 122786 (2024). (DOI: 10.1016/j.jnoncrysol.2023.122786) (abstract)
Maintain sort order of grain boundary to investigate the deformation mechanism of CoCuFeNiPd high-entropy alloys, TN Vu and V Pham and TH Fang, CURRENT APPLIED PHYSICS, 59, 46-59 (2024). (DOI: 10.1016/j.cap.2023.12.018) (abstract)
Chemistry of the interaction between Imidazole derivatives as corrosion inhibitors molecules and copper/brass/zinc surfaces: A DFT, reactive and classical molecular force fields study, A El-Asri and A Jmiai and H Bourzi and YH Lin and S El Issami, SURFACES AND INTERFACES, 44, 103799 (2024). (DOI: 10.1016/j.surfin.2023.103799) (abstract)
Nanoscale Ion Transport Enhances Conductivity in Solid Polymer-Ceramic Lithium Electrolytes, G Polizos and M Goswami and JK Keum and LL He and CJ Jafta and J Sharma and YY Wang and LT Kearney and RM Tao and JL Li, ACS NANO, 18, 2750-2762 (2024). (DOI: 10.1021/acsnano.3c03901) (abstract)
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A Multiple-Fidelity Method for Accurate Simulation of MoS2 Properties Using JAX-ReaxFF and Neural Network Potentials, KH Wang and LK Xu and W Shao and HS Jin and Q Wang and M Ma, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15, 371-379 (2024). (DOI: 10.1021/acs.jpclett.3c03080) (abstract)
Effect of Cyclic Pure Shear on the Structural Transformation and Pore Size Redistribution of Athermal Porous Glasses, S Niyogi and BS Gupta, JOURNAL OF STATISTICAL PHYSICS, 191, 7 (2024). (DOI: 10.1007/s10955-023-03219-y) (abstract)
Coupling at the molecular scale between the graphene nanosheet and water and its effect on the thermal conductivity of the nanofluid, X Pan and HH Jin and XK Ku and Y Guo and JR Fan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26, 2402-2413 (2024). (DOI: 10.1039/d3cp04896a) (abstract)
Development of Platinum Complexes for Tumor Chemoimmunotherapy, SX Jin and Y Guo and XY Wang, CHEMISTRY-A EUROPEAN JOURNAL, 30, e202302948 (2024). (DOI: 10.1002/chem.202302948) (abstract)
Non-Boltzmann Heat Transfer between a Monatomic Gas and a Solid Nanostructure, M Döntgen and KA Heufer, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 396-406 (2024). (DOI: 10.1021/acs.jpcc.3c05855) (abstract)
On the Key Influence of Amino Acid Ionic Liquid Anions on CO2 Capture, B Yoon and SJ Chen and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 146, 1612-1618 (2024). (DOI: 10.1021/jacs.3c11808) (abstract)
Water Electric Field Induced Modulation of the Wetting of Hexagonal Boron Nitride: Insights from Multiscale Modeling of Many-Body Polarization, S Luo and RP Misra and D Blankschtein, ACS NANO, 18, 1629-1646 (2024). (DOI: 10.1021/acsnano.3c09811) (abstract)
Electro-Chemo-Mechanical Modeling of Multiscale Active Materials for Next-Generation Energy Storage: Opportunities and Challenges, D Datta, JOM, 76, 1110-1130 (2024). (DOI: 10.1007/s11837-023-06335-y) (abstract)
Reactive Molecular Dynamics Study of the Mechanism and Effect of Various Protective Coatings on the Protection of Polyimide Antierosion from Atomic Oxygen, DH Wei and FL Zeng and JZ Cui, JOURNAL OF PHYSICAL CHEMISTRY A, 128, 378-391 (2024). (DOI: 10.1021/acs.jpca.3c06406) (abstract)
Correlational research of microstructure characteristics and hydrogen induced cracking in hot-rolled Fe-6Mn-0.2C-3Al steels, Z Wang and ZL Li and X Zhu and X Chen and JX Li and Y Zhou and JP Xu and ZS Mi and ZM Wan, CORROSION SCIENCE, 228, 111811 (2024). (DOI: 10.1016/j.corsci.2023.111811) (abstract)
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A comprehensive investigation on the accuracy and efficiency of methods for melting temperature calculation using molecular dynamics simulations, XW Wang and MX Yang and XQ Gai and YB Sun and BH Cao and JJ Chen and M Liang and FB Tian and L Li, JOURNAL OF MOLECULAR LIQUIDS, 395, 123924 (2024). (DOI: 10.1016/j.molliq.2023.123924) (abstract)
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Polymorphic phase transition in CoCrNi medium-entropy alloy under impact loadings, WB Zhou and FH Cao and ZY Yang and T Li and YY Niu and Y Chen and HY Wang and LH Dai, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 28, 3583-3596 (2024). (DOI: 10.1016/j.jmrt.2023.12.193) (abstract)
Implication of site-specific segregation on grain boundary structural transition and deformation response in nanocrystalline Ni-Nb alloy, RK Jha and R Kumar and A Dutta and S Mandal, COMPUTATIONAL MATERIALS SCIENCE, 233, 112766 (2024). (DOI: 10.1016/j.commatsci.2023.112766) (abstract)
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Tuning the transformation and cellular signaling of 2D titanium carbide MXenes using a natural antioxidant, T Malina and B Hamawandi and MS Toprak and L Chen and J Björk and J Zhou and J Rosen and B Fadeel, MATTER, 7 (2024). (DOI: 10.1016/j.matt.2023.10.026) (abstract)
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Structural transition and migration of incoherent twin boundary in diamond, K Tong and X Zhang and ZH Li and YB Wang and K Luo and CM Li and TY Jin and YQ Chang and S Zhao and YJ Wu and YF Gao and BZ Li and GY Gao and ZS Zhao and L Wang and AM Nie and DL Yu and ZY Liu and AV Soldatov and WT Hu and B Xu and YJ Tian, NATURE, 626 (2024). (DOI: 10.1038/s41586-023-06908-6) (abstract)
Dislocation slip induced lattice rotation in quasi-3D Ni samples during uniaxial tension based on molecular dynamics simulations, X Zhang and YP Liu and F Yang, JOURNAL OF MATERIALS SCIENCE, 59, 535-547 (2024). (DOI: 10.1007/s10853-023-09242-4) (abstract)
Recent Advancements and Developments of Molecular Dynamics Simulations in the Discovery of Anti-protozoal Agents, TM Dhameliya and DD Vekariya and VN Vaddoriya and YM Trivedi and KR Patel and SP Dholakia, CHEMISTRYSELECT, 9, e202302471 (2024). (DOI: 10.1002/slct.202302471) (abstract)
Ab Initio-Based Study on Atomic Ordering in (Ba, Sr) TiO3, A Dimou and A Biswas and A Grünebohm, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 18 (2024). (DOI: 10.1002/pssr.202300380) (abstract)
Multisource Energy Harvester on Textile and Plants for Clean Energy Generation from Wind and Rainwater Droplets, GB Min and G Khandelwal and AS Dahiya and S Mishra and W Tang and R Dahiya, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 12, 695-705 (2024). (DOI: 10.1021/acssuschemeng.3c03620) (abstract)
Hygroscopic Growth of Adsorbed Water Films on Smectite Clay Particles, XH Li and IC Bourg, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 58, 1109-1118 (2024). (DOI: 10.1021/acs.est.3c08253) (abstract)
Effect of layer thickness on mechanical properties of Cu/CoCrFeNi nanolaminates: Implications from a quantitative flow stress model, XL Li and T Fu and CY Li and H Hu and XH Peng, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 28, 3485-3493 (2024). (DOI: 10.1016/j.jmrt.2023.12.218) (abstract)
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Anomalous temperature dependence of elastic limit in metallic glasses, YF Wang and J Liu and JZ Jiang and W Cai, NATURE COMMUNICATIONS, 15, 171 (2024). (DOI: 10.1038/s41467-023-44048-7) (abstract)
Prediction of crack initiation in single-crystal sapphire during ultra- precision machining using MD simulation-based slip/fracture activation model, SB Kwon and A Nagaraj and DN Kim and DL Xi and YY Du and WK Kim and SK Min, PRECISION ENGINEERING-JOURNAL OF THE INTERNATIONAL SOCIETIES FOR PRECISION ENGINEERING AND NANOTECHNOLOGY, 86, 265-275 (2024). (DOI: 10.1016/j.precisioneng.2023.12.007) (abstract)
Sliding dynamics of ring chain on graft polymer in rotaxane, K Li and LL He and LX Zhang, POLYMER, 292, 126632 (2024). (DOI: 10.1016/j.polymer.2023.126632) (abstract)
Rapid and accurate predictions of perfect and defective material properties in atomistic simulation using the power of 3D CNN-based trained artificial neural networks, I Peivaste and S Ramezani and G Alahyarizadeh and R Ghaderi and A Makradi and S Belouettar, SCIENTIFIC REPORTS, 14, 36 (2024). (DOI: 10.1038/s41598-023-50893-9) (abstract)
Modeling the compaction of bacterial chromosomes by biomolecular crowding and the cross-linking protein H-NS, Y Jung and A Sadeghi and BY Ha, SCIENTIFIC REPORTS, 14, 139 (2024). (DOI: 10.1038/s41598-023-50355-2) (abstract)
Pressure-induced flat bands in one-dimensional moiré superlattices of collapsed chiral carbon nanotubes, XL Zhou and Y Chen and JJ Chen and C Hu and B Lyu and KQ Xu and S Lou and PY Shen and SQ Ma and ZH Wu and YF Xie and ZC Zhang and ZG Lü and WD Luo and Q Liang and LD Xian and GY Zhang and ZW Shi, PHYSICAL REVIEW B, 109, 045105 (2024). (DOI: 10.1103/PhysRevB.109.045105) (abstract)
Pipelines for automating compliance-based elimination and extension (PACE2): a systematic framework for high-throughput biomolecular materials simulation workflows, SC Mushnoori and ET Zang and A Banerjee and M Hooten and A Merzky and M Turilli and S Jha and M Dutt, JOURNAL OF PHYSICS-MATERIALS, 7, 015006 (2024). (DOI: 10.1088/2515-7639/ad08d0) (abstract)
Advancing Understanding of the Influence of Drained Cyclic Loading on Sand Behavior Using DEM, TS Sassel and C OSullivan, JOURNAL OF ENGINEERING MECHANICS, 150, 04023110 (2024). (DOI: 10.1061/JENMDT.EMENG-7248) (abstract)
The role of solvent interfacial structural ordering in maintaining stable graphene dispersions, U Patil and NM Caffrey, 2D MATERIALS, 11, 015017 (2024). (DOI: 10.1088/2053-1583/ad10ba) (abstract)
Thermal and saline effects on the swelling deformation of montmorillonite: a molecular dynamics study, WJ Dai and YG Chen and WM Ye and Q Wang and DB Wu, BULLETIN OF ENGINEERING GEOLOGY AND THE ENVIRONMENT, 83, 11 (2024). (DOI: 10.1007/s10064-023-03506-8) (abstract)
Exploring the effects of temperature on the mechanical properties of high-entropy alloy (CoCrFeNiAl0.1) based on molecular dynamics simulation, YH Liu and BT Che and XW Wang and YY Luo and H Zhang and LG Liu and PH Xu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 32, 015011 (2024). (DOI: 10.1088/1361-651X/ad111f) (abstract)
Molecular dynamics simulation on the dielectric properties of water confined in a nanospace between graphene and a h-BN substrate, Y Kioka and Y Maekawa and T Yamamoto, JAPANESE JOURNAL OF APPLIED PHYSICS, 63, 015002 (2024). (DOI: 10.35848/1347-4065/ad0cd8) (abstract)
Molecular dynamics study of vacancy effect on mechanical properties of polyurethane-graphene nanocomposite, MH Pebdani and R Sabetvand and I Pishkar, JOURNAL OF THE BRAZILIAN SOCIETY OF MECHANICAL SCIENCES AND ENGINEERING, 46, 37 (2024). (DOI: 10.1007/s40430-023-04612-0) (abstract)
Adsorption and diffusion properties of tobacco composition and additive: a multiscale theoretical study, Q Xia and J Wang and J Jiang and AF Hu and J Wu and XB Lu and WQ Xiao and GJ Zhou and GL Zhuang, THEORETICAL CHEMISTRY ACCOUNTS, 143, 10 (2024). (DOI: 10.1007/s00214-023-03084-8) (abstract)
Mechanism Exploration of the Effect of Polyamines on the Polishing Rate of Silicon Chemical Mechanical Polishing: A Study Combining Simulations and Experiments, ZW Lin and JL Zhu and Q Huang and L Zhu and WM Li and WJ Yu and SG Lee, NANOMATERIALS, 14, 127 (2024). (DOI: 10.3390/nano14010127) (abstract)
The Plastic Deformation Mechanism in Nano-Polycrystalline Al/Mg Layered Composites: A Molecular Dynamics Study, Z Li and T Shen and X Hu and L Zhang and XS Jia and JQ Li and C Zhang, NANOMATERIALS, 14, 114 (2024). (DOI: 10.3390/nano14010114) (abstract)
Effects of Nanoparticle Size on the Thermal Decomposition Mechanisms of 3,5-Diamino-6-hydroxy-2-oxide-4-nitropyrimidone through ReaxFF Large- Scale Molecular Dynamics Simulations, ZJ Sun and JC Ji and WH Zhu, MOLECULES, 29, 56 (2024). (DOI: 10.3390/molecules29010056) (abstract)
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Atomistic-Continuum Study of an Ultrafast Melting Process Controlled by a Femtosecond Laser-Pulse Train, Y Meng and A Gong and ZC Chen and QS Wang and JW Guo and ZH Li and JF Li, MATERIALS, 17, 185 (2024). (DOI: 10.3390/ma17010185) (abstract)
Probing Reactivity with External Forces: The Case of Nitroacetamides in Water, G La Penna and F Machetti, MOLECULES, 29, 9 (2024). (DOI: 10.3390/molecules29010009) (abstract)
Temperature effect on nanotwinned Ni under nanoindentation using molecular dynamic simulation, X He and ZY Xu and YS Ni, CHINESE PHYSICS B, 33, 016201 (2024). (DOI: 10.1088/1674-1056/acf997) (abstract)
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The Tunable Rhenium Effect on the Creep Properties of a Nickel-Based Superalloy, XZ Tang and YF Guo, MATERIALS, 17, 191 (2024). (DOI: 10.3390/ma17010191) (abstract)
Graphitizability of Polymer Thin Films: An In Situ TEM Study of Thickness Effects on Nanocrystalline Graphene/Glassy Carbon Formation, CNS Kumar and C Possel and S Dehm and VSK Chakravadhanula and D Wang and W Wenzel and R Krupke and C Kübel, MACROMOLECULAR MATERIALS AND ENGINEERING, 309, 2300230 (2024). (DOI: 10.1002/mame.202300230) (abstract)
The Study on Fatigue Crack Growth Rate of 4130X Material under Different Hydrogen Corrosion Conditions, SL Jiang and J Wang and B Zhao and E Zhang, MATERIALS, 17, 257 (2024). (DOI: 10.3390/ma17010257) (abstract)
Combining stochastic density functional theory with deep potential molecular dynamics to study warm dense matter, T Chen and QR Liu and Y Liu and L Sun and MH Chen, MATTER AND RADIATION AT EXTREMES, 9, 015604 (2024). (DOI: 10.1063/5.0163303) (abstract)
Effects of the growth parameters on the surface quality of InN films, P Su and JH Pei and JP Luo and GY Zheng and YK Sun and LJ Liu, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 42, 013410 (2024). (DOI: 10.1116/6.0003205) (abstract)
Active learning with moment tensor potentials to predict material properties: Ti0.5Al0.5N at elevated temperature, F Bock and F Tasnádi and IA Abrikosov, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 42, 013412 (2024). (DOI: 10.1116/6.0003260) (abstract)
Rheological properties of water-based amino acid ionic liquids, Y Feng and A Jabbarzadeh, PHYSICS OF FLUIDS, 36, 013112 (2024). (DOI: 10.1063/5.0186741) (abstract)
Phonon Thermal Transport at Interfaces of a Graphene/Vertically Aligned Carbon Nanotubes/Hexagonal Boron Nitride Sandwiched Heterostructure, ML Li and MA Shakoori and RP Wang and HP Li, CHINESE PHYSICS LETTERS, 41, 016302 (2024). (DOI: 10.1088/0256-307X/41/1/016302) (abstract)
Predicting Mechanical Properties of Boron Nitride Nanosheets Obtained from Molecular Dynamics Simulation: A Machine Learning Method, JS Pan and H Liu and WD Zhu and SB Wang and XF Gao and PY Zhao, CRYSTALS, 14, 52 (2024). (DOI: 10.3390/cryst14010052) (abstract)
Atomistic evaluation of tension-compression asymmetry in nanoscale body-centered-cubic AlCrFeCoNi high-entropy alloy, RL Xing and XP Liu, CHINESE PHYSICS B, 33, 016202 (2024). (DOI: 10.1088/1674-1056/acfc37) (abstract)
Study of α"-phase Fe16X2-nYn (X,Y = N, C) alloys by molecular dynamics modeling, JX Zhu and JP Wang, AIP ADVANCES, 14, 015031 (2024). (DOI: 10.1063/9.0000773) (abstract)
Vesicle condensation induced by synapsin: condensate size, geometry, and vesicle shape deformations, J Alfken and C Neuhaus and A Major and A Taskina and C Hoffmann and M Ganzella and A Petrovic and D Zwicker and R Fernández-Busnadiego and R Jahn and D Milovanovic and T Salditt, EUROPEAN PHYSICAL JOURNAL E, 47, 8 (2024). (DOI: 10.1140/epje/s10189-023-00404-5) (abstract)
Initial Vacancy-Dependent High-Temperature Creep Behavior of Nanocrystalline Ni by Molecular Dynamics Simulation, Y Cui and WD Shao and YR Shi and Q Zhou, COATINGS, 14, 63 (2024). (DOI: 10.3390/coatings14010063) (abstract)
Chromatin phase separated nanoregions explored by polymer cross-linker models and reconstructed from single particle trajectories, A Papale and D Holcman, PLOS COMPUTATIONAL BIOLOGY, 20, e1011794 (2024). (DOI: 10.1371/journal.pcbi.1011794) (abstract)
Enabling Bitwise Reproducibility for the Unstructured Computational Motif, B Siklósi and GR Mudalige and IZ Reguly, APPLIED SCIENCES-BASEL, 14, 639 (2024). (DOI: 10.3390/app14020639) (abstract)
Dynamic Clustering and Scaling Behavior of Active Particles under Confinement, M Becton and JX Hou and YP Zhao and XQ Wang, NANOMATERIALS, 14, 144 (2024). (DOI: 10.3390/nano14020144) (abstract)
Atomistic Computer Simulations of Uranyl Adsorption on Hydrated Illite and Smectite Surfaces, AD Krot and IE Vlasova and EV Tararushkin and AG Kalinichev, MINERALS, 14, 109 (2024). (DOI: 10.3390/min14010109) (abstract)
Molecular Dynamics Simulation Study on the Occurrence of Shale Oil in Hybrid Nanopores, YJ Fang and ZX Li and ER Yang and MY Sha and SL Song, MOLECULES, 29, 312 (2024). (DOI: 10.3390/molecules29020312) (abstract)
Fundamental Atomistic Insights into Tunable Tribological Performance of NbC/Nb Films through Thickness and Depth Effects, I Salehinia, METALS, 14, 2 (2024). (DOI: 10.3390/met14010002) (abstract)
Effect of initial twins on mechanical properties of additive manufacturing CoCrNi alloy and molecular dynamic simulation, X Kong and HY Cheng and YY Jiang and D Hu, MATERIALS EXPRESS, 14, 146-153 (2024). (DOI: 10.1166/mex.2024.2593) (abstract)
Confined Layer Slip Process in Nanolaminated Ag and Two Ag/Cu Nanolaminates, M Fani and WR Jian and YQ Su and SZ Xu, MATERIALS, 17, 501 (2024). (DOI: 10.3390/ma17020501) (abstract)
An Overview of Mechanical Properties of Diamond-like Phases under Tension, JA Baimova, NANOMATERIALS, 14, 129 (2024). (DOI: 10.3390/nano14020129) (abstract)
Thermal Conductivity Calculation in Organic Liquids: Application to Poly-α-Olefin, J Severin and S Loehlé and P Jund, MOLECULES, 29, 291 (2024). (DOI: 10.3390/molecules29020291) (abstract)
Theoretical Prediction of Thermal Expansion Anisotropy for Y2Si2O7 Environmental Barrier Coatings Using a Deep Neural Network Potential and Comparison to Experiment, CJ Bodenschatz and WA Saidi and JL Stokes and RI Webster and G Costa, MATERIALS, 17, 286 (2024). (DOI: 10.3390/ma17020286) (abstract)
Simulation of proton-induced primary displacement damage in GaAs under different ambient temperatures, T Xing and SH Liu and C Song 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 LP Wang and W Chen and K Li and XH Zheng, AIP ADVANCES, 14, 015142 (2024). (DOI: 10.1063/5.0175973) (abstract)
Strengthening mechanisms in heterostructured copper films with highly (220)-oriented vertical nanotwins, XD Wei and P Zhang and YW Ma and JJ Liu and ZL Yu and CA Cong, ACTA MECHANICA SINICA, 40, 123371 (2024). (DOI: 10.1007/s10409-023-23371-x) (abstract)
Preparation and Characterization of High-Density Polyethylene with Alternating Lamellar Stems Using Molecular Dynamics Simulations, MA Hussain and T Yamamoto and SF Adil and S Yao, POLYMERS, 16, 304 (2024). (DOI: 10.3390/polym16020304) (abstract)
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Molecular Dynamics Simulation of Shock Response of CL-20 Co-crystals Containing Void Defects, CL Li and W Yang and Q Gan and YJ Wang and L Liang and WB Zhang and SF Zhu and CG Feng, DEFENCE TECHNOLOGY, 31, 364-374 (2024). (DOI: 10.1016/j.dt.2023.01.014) (abstract)
Regulating droplet impact dynamics of nanoparticle suspension: Phenomena, mechanisms, and implications, HB A and H Cao and R Hu and YF Chen and CQ Gui and ZB Yang, PHYSICS OF FLUIDS, 36, 012002 (2024). (DOI: 10.1063/5.0181743) (abstract)
Molecular Dynamic Simulation of Kinetics of fcc-bcc Heterointerface in Phase Transformation of Iron and Carbon Steel, R Isozaki and Y Shibuta, ISIJ INTERNATIONAL, 64, 184-191 (2024). (DOI: 10.2355/isijinternational.ISIJINT-2023-153) (abstract)
Effects of Interface Structure on the Mechanical Properties and Deformation Mechanisms of Copper-Tantalum Interface via Molecular Dynamic Simulation, ZJ Gao and C Sheng and SZ Wang and LH Xue and YP Zhang and S Liu, IEEE TRANSACTIONS ON COMPONENTS PACKAGING AND MANUFACTURING TECHNOLOGY, 14, 61-70 (2024). (DOI: 10.1109/TCPMT.2024.3351145) (abstract)
Relaxation Behavior in Metallic Glasses and Related Mechanisms by Simulation Method: A Brief Review, B Wang and XQ Gao and JC Qiao, RARE METAL MATERIALS AND ENGINEERING, 53, 70-77 (2024). (DOI: 10.12442/j.issn.1002-185X.E20230821) (abstract)
Prediction of Mechanical Properties of High-Entropy Carbide (Ti0.2Zr0.2Hf0.2Nb0.2Ta 0.2)C with the Use of Machine Learning Potential, NS Pikalova and IA Balyakin and AA Yuryev and AA Rempel, DOKLADY PHYSICAL CHEMISTRY, 514, 9-14 (2024). (DOI: 10.1134/S0012501624600049) (abstract)
Propagation Properties of Shock Waves in Polyurethane Foam based on Atomistic Simulations, ZQ Hu and JL Shao and SY Jia and WD Song and C Wang, DEFENCE TECHNOLOGY, 31, 117-129 (2024). (DOI: 10.1016/j.dt.2023.01.020) (abstract)
MolSieve: A Progressive Visual Analytics System for Molecular Dynamics Simulations, R Hnatyshyn and JQ Zhao and D Perez and J Ahrens and R Maciejewski, IEEE TRANSACTIONS ON VISUALIZATION AND COMPUTER GRAPHICS, 30, 727-737 (2024). (DOI: 10.1109/TVCG.2023.3326584) (abstract)
Random topological defects in double-walled carbon nanotubes: On characterization and programmable defect-engineering of spatio- mechanical properties, A Roy and KK Gupta and S Dey and T Mukhopadhyay, ADVANCES IN NANO RESEARCH, 16, 91-109 (2024). (DOI: 10.12989/anr.2024.16.1.091) (abstract)
Study of field ion emission from ionic liquids using molecular dynamics simulations, G Guevara-Morales and JPW Stark, PHYSICS OF FLUIDS, 36, 012016 (2024). (DOI: 10.1063/5.0180409) (abstract)
A comparative study on transport and interfacial physics of H2/CO2/CH4 interacting with H2O and/or silica by molecular dynamics simulation, C Chen and J Xia, PHYSICS OF FLUIDS, 36, 016606 (2024). (DOI: 10.1063/5.0184754) (abstract)
Progress of microscopic interaction between fine particles in coal slurry water, HH Shang and J Chen and YJ Ling and LX Bao and FF Min, PHYSICOCHEMICAL PROBLEMS OF MINERAL PROCESSING, 60, 189117 (2024). (DOI: 10.37190/ppmp/189117) (abstract)
Fluid-mineral Equilibrium Under Nonhydrostatic Stress: Insight From Molecular Dynamics, ML Mazzucchelli and E Moulas and BJP Kaus and T Speck, AMERICAN JOURNAL OF SCIENCE, 324, 92881 (2024). (DOI: 10.2475/001c.92881) (abstract)
Shape changes of a single hairy particle with mobile ligands at a liquid-liquid interface, T Staszewski and M Borówko, CONDENSED MATTER PHYSICS, 27, 13602 (2024). (DOI: 10.5488/CMP.27.13602) (abstract)
Atomic Environment of Pt in Quasicrystal-Forming Zr70Cu29Pt1 Metallic Glass, S Kudo and A Hirata, MATERIALS TRANSACTIONS, 65, 723-727 (2024). (DOI: 10.2320/matertrans.MT-M2024007) (abstract)
MD Simulation of Diffusion Behaviors in Collision Welding Processes of Al-Cu, Al-Al, Cu-Cu, DY Jin and G Wei, CMC-COMPUTERS MATERIALS & CONTINUA, 79, 3455-3468 (2024). (DOI: 10.32604/cmc.2024.048644) (abstract)
Influence of High Concentration Vacancy-Type Defects on the Mobility of Edge Dislocation in α-Iron: An Atomistic Investigation, ST Oyinbo and R Matsumoto, ISIJ INTERNATIONAL, 64 (2024). (DOI: 10.2355/isijinternational.ISIJINT-2022-356) (abstract)
Comparison of Crack Initiation Sites and Main Factors Causing Hydrogen Embrittlement of Tempered Martensitic Steels with Different Carbide Precipitation States, K Takai, ISIJ INTERNATIONAL, 64 (2024). (DOI: 10.2355/isijinternational.ISIJINT-2023-026) (abstract)
Molecular Dynamics Analysis of Impact of Alloyed Interlayersin Ni-Al Reactive Multilayer Nanofoils, R Kshetri and M Vijendran and T Namazu and R Matsumoto, SENSORS AND MATERIALS, 36 (2024). (DOI: 10.18494/SAM5166) (abstract)
Molecular Dynamics Study of Dependence of Loading Pressure on Shear Properties of Organic Nanofilms, N Matamoto and K Kawaguchi and K Kosugi and K Tada, JOURNAL OF PHOTOPOLYMER SCIENCE AND TECHNOLOGY, 37, 533-540 (2024). (abstract)
Nucleation of Nano-sized Prismatic Dislocation Loop from Spherical Vacancy Clusters in α-iron: An Atomic-scale Study, M Vijendran and R Matsumoto, ISIJ INTERNATIONAL, 64 (2024). (DOI: 10.2355/isijinternational.ISIJINT-2023-338) (abstract)
Effect of Ammonium Thiocyanate on Hydrogen Absorption by Cathodic Charging in Weak Alkaline Solution, T Kamisho and R Ishii and M Tsuda, ISIJ INTERNATIONAL, 64 (2024). (DOI: 10.2355/isijinternational.ISIJINT-2023-269) (abstract)
The Viscosity-Propelled Rotary Nanomotor Through the Solid-Liquid Interface, YY Kang and HY Duan and JH Liu and J Shi and QH Qin, JOURNAL OF NANO RESEARCH, 84, 41-54 (2024). (DOI: 10.4028/p-W7hOUi) (abstract)
Dominant Factors and Formation Conditions of Fatigue Shear Band Thickening in Zr-Ni-Al Metallic Glasses, A Tomoda and Y Nakamura and SJ Zhu, JOURNAL OF THE JAPAN INSTITUTE OF METALS AND MATERIALS, 88, 281-287 (2024). (DOI: 10.2320/jinstmet.J2023044) (abstract)
COARSE GRAINING OF MULTIPLE WATER MOLECULES WITH INTELLIGENT DISSIPATIVE PARTICLE DYNAMICS, BC Jing and T Ye and HQ Yin and SY Zhang, MULTISCALE MODELING & SIMULATION, 22, 1478-1497 (2024). (DOI: 10.1137/23M161937X) (abstract)
A Full-Process Method from Composition Design to Glass Forming Ability Prediction in Zr-Al-Co-Cu Metallic Glasses, XY Wang and XY Jiang and YJ Chao and WM Hao and N Chen and S Yu and K Yin and Y Pang and DC Yu, MATERIALS TRANSACTIONS, 65, 1492-1500 (2024). (DOI: 10.2320/matertrans.MT-M2024115) (abstract)
Mechanical Properties of Copper with Dendritic Silver Inclusions: Insights from Molecular Dynamics Simulations, N Amigo, CMC-COMPUTERS MATERIALS & CONTINUA, 81, 3665-3678 (2024). (DOI: 10.32604/cmc.2024.059895) (abstract)
Molecular Dynamics Study on Vibrational Characterization of Single- Walled Carbon Nanotubes, K Kosugi and K Kawaguchi and N Matamoto and K Tada, MATERIALS TRANSACTIONS, 65, 1377-1383 (2024). (DOI: 10.2320/matertrans.MT-M2024048) (abstract)
Molecular Dynamics Simulation of Viscosity of the CaO, MgO and Al2O3 Melts, A Moiseev and A Kondratiev, ISIJ INTERNATIONAL, 64, 2226-2237 (2024). (DOI: 10.2355/isijinternational.ISIJINT-2024-263) (abstract)
Initial Oxidation of Fe-Cr Alloys at Different Temperatures and Atmospheric Conditions: A ReaxFF Molecular Dynamics Approach, Q Hu and ZY Lyu and LD Xing and C Gu and YP Bao, ISIJ INTERNATIONAL, 64, 1967-1975 (2024). (DOI: 10.2355/isijinternational.ISIJINT-2024-235) (abstract)
A BAYESIAN CALIBRATION FRAMEWORK WITH EMBEDDED MODEL ERROR FOR MODEL DIAGNOSTICS, A Hegde and E Weiss and W Windl and HN Najm and C Safta, INTERNATIONAL JOURNAL FOR UNCERTAINTY QUANTIFICATION, 14, 37-70 (2024). (DOI: 10.1615/Int.J.UncertaintyQuantification.2024051602) (abstract)
The Nanoscale Density Gradient as a Structural Stabilizer for Glass Formation, SX Zhou and BS Dong and YG Wang and JY Qin and WH Wang, ENGINEERING, 29, 120-129 (2023). (DOI: 10.1016/j.eng.2023.01.010) (abstract)
Molecular dynamics simulation of dodecyl dimethyl benzyl ammonium cation-intercalated montmorillonite, HT Su and YC Zhang and JH Zhou and QF Hou, CLAY MINERALS, 58, 415-423 (2023). (DOI: 10.1180/clm.2023.38) (abstract)
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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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
21
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)
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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)
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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)
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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)
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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)
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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)
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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)
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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 W100 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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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 a