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Papers matching “molecular dynamics simulation” 422

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Investigation on bitumen-epoxy interface in cold mixed epoxy bitumen using experimental observation and molecular dynamics simulation
2021 Construction and Building Materials article Engineering Asphalt Pavement Performance Evaluation

Quan Liu, Gongying Ding, Zeyu Zhang, Chaoliang Fu, Markus Oeser

41

citations
A general expression for the statistical error in a diffusion coefficient obtained from a solid‐state molecular‐dynamics simulation
2023 Journal of Computational Chemistry article Materials Science Material Dynamics and Properties Open access

Adrian L. Usler, Dennis Kemp, Alexander Bonkowski, Roger A. De Souza

22

citations
Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation
2020 Journal of Chemical Theory and Computation article Engineering Phase Equilibria and Thermodynamics Open access

Seyed Hossein Jamali, André Bardow, Thijs J. H. Vlugt, Othonas A. Moultos

70

citations
Density, zero shear viscosity and microstructure analysis of asphalt binder using molecular dynamics simulation
2022 Construction and Building Materials article Engineering Asphalt Pavement Performance Evaluation

Guannan Li, Yiqiu Tan, Yongkang Fu, Pengfei Liu, Chaoliang Fu, Markus Oeser

39

citations
Effect of SARA fractions on the physical, structural and dynamic properties of bitumen using molecular dynamics simulation
2023 Construction and Building Materials article Engineering Asphalt Pavement Performance Evaluation

Quan Liu, Jiantao Wu, Wenhao Cha, Pengfei Liu

22

citations
Large-scale molecular dynamics simulation and aggregate behavior research on asphalt
2024 Case Studies in Construction Materials article Engineering Asphalt Pavement Performance Evaluation Open access

Jiegui Du, Chaoliang Fu, Guannan Li

4

citations
Molecular dynamics simulation of the bitumen-aggregate system and the effect of simulation details
2021 Construction and Building Materials article Engineering Asphalt Pavement Performance Evaluation

Xinyuan Ma, Jiantao Wu, Quan Liu, Weichen Ren, Markus Oeser

54

citations
Molecular Dynamics Simulation Data for "Polyamine dysregulation causes resistance to sodium channel–targeting antiseizure medications"
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Alessia Piergentili, Simone Albani, Giulia Rossetti

0

citations
Molecular Dynamics Simulation Data for "Polyamine dysregulation causes resistance to sodium channel–targeting antiseizure medications"
2026 Zenodo (CERN European Organization for Nuclear Research) dataset Open access

Alessia Piergentili, Simone Albani, Giulia Rossetti

0

citations
Molecular dynamics simulation of interface atomic diffusion in ultrasonic metal welding
2021 The International Journal of Advanced Manufacturing Technology article Engineering Advanced Welding Techniques Analysis Open access

Shimaalsadat Mostafavi, Franz Bamer, Bernd A. Markert

22

citations
Molecular Dynamics Simulation Study of the Mechanical Properties of Nanocrystalline Body-Centered Cubic Iron
2020 Surfaces article Materials Science Microstructure and mechanical properties Open access

J. A. Herman, Marko Govednik, Sandeep P. Patil, Bernd A. Markert

10

citations
Rational design of an artificial ethylbenzene hydroxylase using a molecular dynamics simulation to enhance enantioselectivity
2023 Chemistry Letters article Chemistry Mass Spectrometry Techniques and Applications Open access

Koji Oohora, Takako Nishiura, Eiichi Mizohata, Ulrich Schwaneberg, Takashi Hayashi

9

citations
Study on Adhesion Property and Moisture Effect between SBS Modified Asphalt Binder and Aggregate Using Molecular Dynamics Simulation
2022 Materials article Engineering Asphalt Pavement Performance Evaluation Open access

Jianzhong Pei, Jiupeng Zhang, Rui Li, Pengfei Liu, Di Wang

37

citations
Dependence of Oxygen Diffusion on the La and Sr Configuration in Melilite-Type La 1+ x Sr 1– x Ga 3 O 7+ x /2 by Neural Network Potential Molecular Dynamics Simulation
2024 The Journal of Physical Chemistry C article Materials Science Advancements in Solid Oxide Fuel Cells Open access

Tsubasa Koyama, Masanobu Nakayama, Judith Schuett, Steffen Grieshammer

3

citations
Molecular dynamics simulation of nanoindentation in Al and Fe: On the influence of system characteristics
2021 Applied Surface Science article Engineering Metal and Thin Film Mechanics cited by 1 patent

Hoang-Thien Luu, Sa-Ly Dang, Truong‐Vinh Hoang, Nina Gunkelmann

103

citations
From setup to analysis: A compact guide to performing Molecular Dynamics simulations of ion transport in solids
2025 Solid State Ionics article Engineering Advanced Battery Materials and Technologies Open access

Alexander Bonkowski, Roger A. De Souza

6

citations
Study of adhesion between crack sealant and pavement combining surface free energy measurement with molecular dynamics simulation
2020 Construction and Building Materials article Engineering Asphalt Pavement Performance Evaluation

Shuyin Wu, Quan Liu, Jun Yang, Ruochong Yang, Jipeng Zhu

45

citations
The interaction of nanoparticulate Fe3O4 during the diffusion-limited aggregation process: A molecular dynamics simulation
2020 Powder Technology article Environmental Science Coagulation and Flocculation Studies

Zhengjian Liu, Qiang Cheng, Yaozu Wang, Kejiang Li, Rongrong Wang

25

citations
A molecular dynamics simulation study on enhancement of thermal conductivity of bitumen by introduction of carbon nanotubes
2022 Construction and Building Materials article Materials Science Carbon Nanotubes in Composites

Lei Luo, Pengfei Liu, Markus Oeser

21

citations
Influence of Sara Fractions on the Bitumen Property Using Molecular Dynamics Simulation
2023 SSRN Electronic Journal preprint Engineering Asphalt Pavement Performance Evaluation Open access

Quan Liu, Wenhao Cha, Jiantao Wu, Pengfei Liu

0

citations
Exascale-ready molecular dynamics simulations with efficient algorithms for extreme core counts
2026 RWTH Publications (RWTH Aachen) dissertation Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

Nitin Malapally

0

citations
Corrigendum to “From setup to analysis: A compact guide to performing Molecular Dynamics simulations of ion transport in solids” Solid State Ionics 429 (2025) 116967
2026 Solid State Ionics erratum Open access

Alexander Bonkowski, Roger A. De Souza, Adrian L. Usler

0

citations
Sintering of alumina nanoparticles: comparison of interatomic potentials, molecular dynamics simulations, and data analysis
2022 Modelling and Simulation in Materials Science and Engineering article Materials Science Material Dynamics and Properties Open access

Shyamal Roy, Aruna Prakash, Stefan Sandfeld

10

citations
CGMD Platform: Integrated Web Servers for the Preparation, Running, and Analysis of Coarse-Grained Molecular Dynamics Simulations
2020 Molecules article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

Alessandro Marchetto, Zeineb Si Chaib, Carlo Alberto Rossi, Rui Pedro Ribeiro, Sergio Pantano, Giulia Rossetti, +1 more

21

citations
Impact of acid pH on neurologically relevant systems explored by molecular simulation
2026 RWTH Publications (RWTH Aachen) dissertation Neuroscience Neuroscience and Neuropharmacology Research Open access

Thi Hoa Nguyen

0

citations