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Computer-Aided Polymer Design: Integrating Group Contribution and Molecular Dynamics
Polymer Design Integrating Group Contribution Molecular Dynamics
2023/6/19
Polymers are widely used to manufacture many chemical products. Often, polymers are designed by trial-and-error, which is expensive and time-consuming. In this work, a new optimization-based computer-...
The dynamic conformational cycle of the group I chaperonin C-termini revealed via molecular dynamics simulation.
dynamic conformational cycle group I chaperonin C-termini revealed molecular dynamics simulation.
2015/12/11
Chaperonins are large ring shaped oligomers that facilitate protein folding by encapsulation within a central cavity. All chaperonins possess flexible C-termini which protrude from the equatorial doma...
Molecular Dynamics Simulations of the Mechanical Deformation Behavior of Face-Centered Cubic Metallic Nanowires
LAMMPS fcc deformation behavior mechanical properties
2015/1/12
Nanoscale materials have become an active area of research due to the enhanced mechanical properties of the nanomaterials in comparison to their respective bulk materials. The effect that the size and...
Structural and rheological study of magnetic fluids using molecular dynamics
Molecular dynamics simulation of the magnetic dipole theory microstructure magnetic liquid drive the nanoparticles
2015/3/30
In this study, molecular dynamics simulations based on a magnetic dipole theory were developed to study microstructural evolution, rheological properties and potential energies of magnetic fluids (MF)...
纳米铜晶胞体积弹性模量变化规律的分子动力学模拟（Molecular Dynamics Simulation for Variation Relationship of Volume-elasticity Modulus of Crystal Cu with Pressure and Temperature）
分子动力学 纳米铜晶胞 体积弹性模量
2009/12/28
用分子动力学的方法详细模拟纳米铜晶胞随温度与压强变化的规律，得到了铜晶胞体积弹性模量突变的敏感压强点。模拟结果表明：单晶铜的在压强小于75 GPa时体积弹性模量随温度升高而降低，随压强增大而增大；在压强大于75 GPa时，体积弹性模量随温度升高而增大，随压强增大而减小。
Non-Equilibrium Molecular Dynamics Simulation of Electromigration in Aluminum-Based Metallic Interconnects
Electromigration Diffusion Non-equilibrium molecular dynamics
2009/10/9
The effect of alloying elements in aluminum on diffusion behavior was investigated using non-equilibrium molecular dynamics (NEMD) under the effect of electromigration wind force. The electromigration...
Preface to Special Issue on Pico/Femto-Second Molecular Dynamics in Biological Photoreceptors“Proteins-Complex Molecular Systems of Mystery”
Pico/Femto-Second Molecular Dynamics Biological Photoreceptors Proteins-Complex Molecular Systems of Mystery
2009/6/9
Preface to Special Issue on Pico/Femto-Second Molecular Dynamics in Biological Photoreceptors“Proteins-Complex Molecular Systems of Mystery”.
Molecular dynamics study of Cu-Pd ordered alloys
Cu-based intermetallic alloys Molecular dynamics simulations Quantum Sutton-Chen potentials
2010/2/4
Purpose: The goal of the paper is to study the molecular dynamics of Cu-Pd ordered alloys.
Design/methodology/approach: The thermal and mechanical properties of Cu, Pd pure metals and their ordered i...
专著信息
书名
Study on modification mechanism of rare earth in ZA27 cast alloy with electronic theory and molecular dynamics method
语种
英文
撰写或编译
作者
Guili Liu,Rongde Li,Zhenping Zhou
第一作者单位
出版社
J.Mater.Sci.&T...
期刊信息
篇名
Molecular dynamics simulation of stress corrosion cracking in Cu3Au
语种
英文
撰写或编译
作者
Q K Li,Y Zhang,W Y Chu
第一作者单位
刊物名称
Computational Materials Science
页面
2002, 25(3): 510-518
出版日期
2002年
月
日
文章标...
Molecular dynamics simulation of the thermaldynamic effects versus Ge content x in Si1-xGex/Si（100）epitaxy growth
Molecular dynamics simulation epitaxy critical layer thickness Si1-xGex
2007/5/15
The Molecular Dynamics Simulation of epitaxial process of Si1-xGex/Si(100) was carried out by utilizing the Stillinger-Weber potential and Gear algorithm. The thermal dynamic effects due to different ...
The primary goal of the center is to support research in molecular dynamics and encourage cooperation between German and Israeli scientists. The center supports theoretical research in all branches of...
Molecular Dynamics Study of Nanoparticle Collision with a Surface – Implication to Nanoparticle Filtration
Molecular dynamics Nanoparticle collision Nanoparticle filtration
2016/3/30
Collision dynamics of nanoparticles with a surface was studied by classical molecular
dynamics simulations. Silver, nickel and silica were selected as the particle materials, and silver
as the surfa...