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Papers matching “molecular dynamics simulation” 103

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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
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 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
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
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
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
Evaluation of Adhesive Properties of Different Mineral Compositions in Asphalt Mixtures with Experimental and Molecular Dynamics Analyses
2023 Buildings article Engineering Asphalt Pavement Performance Evaluation Open access

Zepeng Fan, Mrinali Rochlani, Gustavo Canon Falla, Sabine Leischner, Markus Oeser, Huayang Yu, +1 more

19

citations
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
2025 Tribology Transactions article Engineering Tribology and Wear Analysis Open access

Thomas Reichenbach, Stephan von Goeldel, Stefan Peeters, Georgios Vokolos, Florian König, Georg Jacobs, +2 more

5

citations
Moisture damage mechanism of asphalt mixtures containing reclaimed asphalt pavement binder: A novel molecular dynamics study
2024 Journal of Cleaner Production article Engineering Asphalt Pavement Performance Evaluation Open access

Lei Luo, Shih‐Hsien Yang, Markus Oeser, Pengfei Liu

44

citations
Research on the phase structure of Styrene-Butadiene-Styrene modified asphalt based on molecular dynamics
2022 Construction and Building Materials article Engineering Asphalt Pavement Performance Evaluation

Guannan Li, Zhaojun Gu, Yiqiu Tan, Chao Xing, Junjie Zhang, Chao Zhang

34

citations
Effect of chloride salt migration at interfaces on asphalt-aggregate adhesion: A molecular dynamics study
2024 Construction and Building Materials article Engineering Asphalt Pavement Performance Evaluation

Ruoyu Wang, Lei Luo, Yanqing Zhao, Qi Sun, Yujing Wang

29

citations
Analysis of KF behavior and inverse reaction molecular kinetics simulation in the vacuum carbothermic reduction of magnesium oxide
2023 Journal of Alloys and Compounds article Engineering Aluminum Alloys Composites Properties

Tingzhuang Ma, Neng Xiong, Yang Tian, Guozheng Zha, Bin Yang, Baoqiang Xu, +2 more

13

citations
A comprehensive exploration of Na + ion transport in NaSICONs using molecular dynamics simulations
2025 RSC Advances article Engineering Advancements in Battery Materials Open access

Judith Schuett, Steffen Grieshammer, Shuta Takimoto, Ryo Kobayashi, Masanobu Nakayama

3

citations
Correction to “From setup to analysis: a compact guide to performing Molecular Dynamics simulations of ion transport in solids”
2025 SSRN Electronic Journal preprint Engineering Fuel Cells and Related Materials Open access

0

citations
Oxygen Diffusion in Platinum Electrodes: A Molecular Dynamics Study of the Role of Extended Defects
2021 Advanced Materials Interfaces article Engineering Advanced Memory and Neural Computing Open access

Alexander F. Zurhelle, Wilhelm Stehling, Rainer M. Waser, Roger A. De Souza, Stephan Menzel

18

citations
Insights into structure and properties of catalyst-ionomer interfaces in a PEM fuel cell cathode from atomistic molecular dynamics simulations
2025 Electrochimica Acta article Engineering Fuel Cells and Related Materials Open access

Víctor M. Fernández-Alvarez, Kourosh Malek, Michael Hermann Eikerling, Monica Dutta, Erik Kjeang

7

citations
Molecular Dynamics Study on the Effect of Interfacial Cellullose Polymers in Strengthening the Stress Transfer Between Alumina Nanoparticles and Epoxy
2023 PAMM article Engineering Epoxy Resin Curing Processes Open access

Ahmad Y. Al‐Maharma, Franz Bamer, Bernd A. Markert

3

citations
Experimental and molecular dynamics investigation of graphene oxide-modified bio-oil rejuvenated asphalt binder
2025 Construction and Building Materials article Engineering Asphalt Pavement Performance Evaluation Open access

Xinghai Peng, Zengyao Lin, Songtao Lv, Pengfei Liu

13

citations
Characterizing the Diffusion and Rheological Properties of Aged Asphalt Binder Rejuvenated with Bio-Oil Based on Molecular Dynamic Simulations and Laboratory Experimentations
2021 Molecules article Engineering Asphalt Pavement Performance Evaluation Open access cited by 1 patent

Xiaorui Zhang, Chao Han, Xinxing Zhou, Frédéric Otto, Fan Zhang

35

citations