Continuous Finite Element Methods of Molecular Dynamics Simulations by Qiong Tang, Luohua Liu, Yujun Zheng

“…Molecular dynamics simulations are necessary to perform very long integration times. …”
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Molecular Dynamics Simulation to Investigate the Interaction of Asphaltene and Oxide in Aggregate by Rui Li, Hui Du, Zepeng Fan, Jianzhong Pei

“…The molecular models are established for asphaltene and the four oxides, respectively, and the molecular dynamics (MD) simulation was conducted for the four kinds of asphaltene-oxide system at different temperatures. …”
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Overview of Molecular Dynamics Simulation of Natural Gas Hydrate at Nanoscale by Rongrong Qi, Xuwen Qin, Hang Bian, Cheng Lu, Lu Yu, Chao Ma

“…As a dynamic research method for molecular systems, molecular dynamic (MD) simulation can represent physical phenomena that cannot be realized by experimental means and discuss the microscopic reaction mechanism of things from the molecular level. …”
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Analysis of Surface Texturization of Solar Cells by Molecular Dynamics Simulations by Hsiao-Yen Chung, Chiun-Hsun Chen, Hsin-Sen Chu

“…The purpose of this paper is to develop a simple new model, based on the classic molecular dynamics simulation (MD), alternative to complex electron-photon interactions to analyze the surface texturization of solar cells. …”
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Phase-Field Simulations at the Atomic Scale in Comparison to Molecular Dynamics by Marco Berghoff, Michael Selzer, Britta Nestler

“…Early solidification is investigated using two different simulation techniques: the molecular dynamics (MD) and the phase-field (PF) methods. …”
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Deciphering CSU pathogenesis: Network toxicologyand molecular dynamics of DOTP exposure by Fang Cao, Cui Guo, Jing Guo

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Parametric Studies of Polyacrylamide Adsorption on Calcite Using Molecular Dynamics Simulation by Keat Yung Hue, Jin Hau Lew, Omar K. Matar, Paul F. Luckham, Erich A. Müller

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Ab initio molecular dynamic simulation of Zn-Al-Fe alloys by Zhang H., Zhao J., Pu Z., Li Y., Xu B.Q., Yang B.

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Molecular Dynamics Simulation of the Coalescence and Melting Process of Cu and Ag Nanoparticles by Hui Guo, LinFu Zhang, Qiang Zhu, ChuanJie Wang, Gang Chen, Peng Zhang

“…The coalescence and melting process of different sizes and arrangements of Ag and Cu nanoparticles is studied through the molecular dynamics (MD) method. The results show that the twin boundary or stacking fault formation and atomic diffusion of the nanoparticles play an important role in the different stages of the heating process. …”
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Analysis of Stress-Strain Relationship of Earthen Soil Based on Molecular Dynamics by Jianwei Yue, Xuanjia Huang, Peng Li, Tingting Yue

“…The nanostructure model of earthen soil composed of many atoms was established by molecular dynamics (MD) method. The stress-strain relationship of different moisture content was obtained by uniaxial compression simulation. …”
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Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene by Yibo Lei, Shaomei Wu, Chaoyuan Zhu, Zhenyi Wen, Sheng-Hsien Lin

“…Combining trajectory surface hopping (TSH) method with constraint molecular dynamics, we have extended TSH method from full to flexible dimensional potential energy surfaces. …”
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N2 influences on CH4 accumulation and displacement in shale by molecular dynamics by Jiawei Li, Yue Lang, Binhui Li, Yong Liu, Zhejun Pan, Sheikh S. Rahman

“…This study employs the Molecular Dynamics (MD) simulation method to investigate the effects of N2 on the CH4 accumulation and displacement processes by adopting practical conditions in the subsurface environment. …”
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Detailed Molecular Dynamics of the Photochromic Reaction of Spiropyran: A Semiclassical Dynamics Study by Gaohong Zhai, Shuai Shao, Shaomei Wu, Yibo Lei, Yusheng Dou

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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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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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