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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Mechanical damage and failure mechanisms of chlorite by molecular dynamics by Li Liu, Xinlong Li, Runqing Zhang, Ran Ji, Wenhao He, Huaizhong Shi, Zhongwei Huang, Yongxin Li, Gaojian Fan, Songqing Zhao

“…To address the limited understanding of its deformation and failure mechanisms, especially at the microscopic level, this study employs molecular dynamics simulations to analyze the mechanical strength and deformation behavior of chlorite under varying loads and high-temperature conditions. …”
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Molecular dynamics model of mechanophore sensors for biological force measurement by Sumit Mittal, Rongsheng E. Wang, Robert Ros, Alison E. Ondrus, Abhishek Singharoy

“…These sensors are characterized using a multiscale approach combining equilibrium and steered QM/MM molecular dynamics models to capture the chemical, mechanical, and conformational transitions underlying force activation thresholds on a nano Newton scale. …”
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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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Molecular Dynamics Insights into Peptide-Based Tetrodotoxin Delivery Nanostructures by Shenghan Song, Xinyu Xia, Temair Shorty, Tongtong Li, Amy O. Stevens, Chao Zhao, Yi He

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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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Neuromorphic, physics-informed spiking neural network for molecular dynamics by Vuong Van Pham, Temoor Muther, Amirmasoud Kalantari Dahaghi

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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 temperature effects on the mechanical properties of Carbon polycrystalline by Maboud Hekmatifar, Davood Toghraie, Roozbeh Sabetvand, Shadi Esmaeili

Subjects: “…molecular dynamics simulation…”
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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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Molecular dynamics study on wettability difference between lignite dust and silica dust by Peng YANG, Yanan WANG, Jie WANG, Hongfu JIA, Lingyun YANG, Dahe YAN, Wengang LI, Zimeng LI

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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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Clarification of shear deformation behavior in Fe–Si amorphous alloys by molecular dynamics by Chieko Kuji, Narumasa Miyazaki, Masayoshi Mizutani, Keita Shimada, Nobuki Ozawa, Momoji Kubo, Tsunemoto Kuriyagawa

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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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