Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type Zeolite by Xiaoming Du

“…The self-diffusion of hydrogen in NaX zeolite has been studied by molecular-dynamics simulations for various temperatures and pressures. …”
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Molecular Dynamics Simulation on Slippage Effect and Injection Capacity With Hydrophobic Nanoparticles Adsorption by Dong Zhang, Yuze Ye, Runnan Zhou, Peng Ye

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Examination of mixed sodium dodecyl sulfate – 1-butanol micelles with molecular dynamics by Illia Kononenko, Vladimir Farafonov

“…Properties of mixed micelles composed of sodium n-dodecyl sulfate surfactant and 1-butanol co‑surfactant were examined using molecular dynamics simulation for three experimentally observed compositions. …”
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"Molecular dynamics comparative study on properties of different fiber-reinforced nitrile rubbers" by SU Yu-hao1, LI Yun-long1, WANG Shi-jie1, NIE Rui2

Subjects: “…fiber， nitrile rubber，reinforcement，molecular dynamics simulation， mechanical property， interfacial bonding performance，…”
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Thermal Conductivity of Graphitic Carbon Nitride Nanotubes: A Molecular Dynamics Study by Hui Guo, Chunqing Huo, Liang Yang, Shiwei Lin

“…In the following, we report on simulations using a method of nonequilibrium molecular dynamics and focus on the thermal conductivity variation of g-C3N4 nanotubes with respect to different temperatures, diameters, and chiral angles. …”
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Retracted: Molecular Dynamics Simulation Calculation Method for Elasticity and Plasticity of Metal Nanostructures by Advances in Materials Science and Engineering

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Molecular Dynamics Simulation to Understand the Ability of Anionic Polymers to Alter the Morphology of Calcite by Insil Choi, Il Won Kim

“…Molecular dynamics was utilized to investigate the ability of anionic macromolecules to drastically change the morphology of calcite in the presence of magnesium ions. …”
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Critical Point Fluctuations in Heavy-Ion Collisions within Molecular Dynamics with Expansion by Kuznietsov Volodymyr A., Vovchenko Volodymyr, Koch Volker, Gorenstein Mark I.

“…We analyze particle number fluctuations near the critical endpoint of a first-order phase transition using molecular dynamics simulations of the Lennard-Jones fluid. …”
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Molecular dynamics and machine learning unlock possibilities in beauty design—A perspective by Yuzhi Xu, Haowei Ni, Fanyu Zhao, Qinhui Gao, Ziqing Zhao, Chia-Hua Chang, Yanran Huo, Shiyu Hu, Yike Zhang, Radu Grovu, Hermione He, John Z. H. Zhang, Yuanqing Wang

“…Computational molecular design—the endeavor to design molecules, with various missions, aided by machine learning and molecular dynamics approaches—has been widely applied to create valuable new molecular entities, from small molecule therapeutics to protein biologics. …”
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Identification of potent TMPRSS4 inhibitors through structural modeling and molecular dynamics simulations by Ismail Hdoufane, Mehdi Oubahmane, Youssef Habibi, Christelle Delaite, Mohammed M. Alanazi, Driss Cherqaoui

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The Viscosity of Methane in Organic Slit Nanopore of Gas-Bearing Shale by Molecular Dynamic Simulation by Dongchen Liu, Xiaofan Chen, Na Jia, Zhimin Du, Yong Tang, Ping Yue, Yongyi Zhou

“…In this paper, the viscosity of methane in organic slit nanopore is determined with equilibrium molecular dynamics (EMD) simulation. The result shows that the viscosity of bulk methane would decrease with dropping down pressure, while the confined effect would make the viscosity of methane in the organic slit nanopore lesser than that of the bulk phase, and it decreases severely at low pressure. …”
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Model of the DGEBA-EDA Epoxy Polymer: Experiments and Simulation Using Classical Molecular Dynamics by Andreas Gavrielides, Thomas Duguet, Maëlenn Aufray, Corinne Lacaze-Dufaure

“…In this work, all-atom molecular dynamics (MD) simulations are performed with LAMMPS and the GAFF 1.8 force field. …”
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Molecular Dynamics Modeling of the Effect of Nanotwins on the Superelasticity of Single-Crystalline NiTi Alloys by Yang Guo, Xiangguo Zeng, Huayan Chen, Tixin Han, Heyi Tian, Fang Wang

“…The objective of this work is to simulate the superelasticity and shape-memory effect in a single-crystalline nickel-titanium (NiTi) alloy through a molecular dynamics (MD) study. Cooling and heating processes for this material are reproduced to investigate the temperature-induced phase transformation in its microstructure. …”
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Molecular Dynamics Simulation of Aggregates in the Dodecane/span80 System and Their Behaviour in an Electric Field by Madhusoodanan Mannoor, Sangmo Kang, Yong Kweon Suh

“…Molecular dynamics simulation of self-assembly of surfactant span80 molecules to form reverse micelles in nonpolar liquid dodecane is carried out. …”
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Simulations of γ-Valerolactone Solvents and Electrolytes for Lithium Batteries Using Polarizable Molecular Dynamics by Adriano Pierini, Valentina Migliorati, Juan Luis Gómez-Urbano, Andrea Balducci, Sergio Brutti, Enrico Bodo

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Molecular Dynamics Investigation of the Mechanical Properties of Germanium Reinforced with Iron Nanoparticles at Different Speeds by Majid Samadiyan, Masoud Ajri

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Molecular Dynamics Study on Crystallization Patterns in Tunnel Drainage Pipes in Alkaline Geological Environments by Xiangge Chen, Jie Zhou, Xuefu Zhang, Wenbing Yu, Shiyang Liu, Hongyi Liu, Yuhan Xiao

“…The innovation of this paper is to try to use the molecular dynamic (MD) technique in the field of materials to explain the practical problems in the field of traditional civil engineering, and the feasibility of molecular dynamic simulation is verified by indoor simulation experiments. …”
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Molecular Dynamics Simulation on the Mechanism of Shale Oil Displacement by Carbon Dioxide in Inorganic Nanopores by Chengshan Li, Hongbo Xue, Liping Rao, Fang Yuan, Zhongyi Xu, Tongtong He, Chengwei Ji, Zhengbin Wu, Jiacheng Yan

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Anisotropic shock response in oriented omnidirectional TATB supercells based on reactive molecular dynamics simulations by Guan-chen Dong, Jia-lu Guan, Ling-hua Tan, Jing Lv, Xiao-na Huang, Guang-cheng Yang

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In silico docking and molecular dynamics for the discovery of inhibitors of enteric methane production in ruminants — A review by Kamburawala Kankanamge Tharindu Namal Ranaweera, Myunggi Baik

“…The review covers the principles of in silico docking and molecular dynamics, which can be used to develop methanogenesis inhibitors. …”
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