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搜索结果: 1-14 共查到molecular dynamics simulation.相关记录14条 . 查询时间(0.073 秒)
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...
Abstract: The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with t...
Molecular dynamics calculation of UO2 in a wide temperature range are presented and dis-cussed. The calculated lattice parameters, mean square displacements, and dynamic prop-erty of phonon-level dens...
The modelling of interface migration and the associated diffusion mechanisms at the nanoscale level is a challenging issue. For many technological applications ranging from nanoelectronic devices to s...
Understanding the interaction between nanoparticles (NPs) and cell membranes (dipalmitoylphosphatidylcholine or DPPC bilayers) is important for the design of drug delivery systems and provides insight...
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。
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...
Quantum computers could potentially simulate the dynamics of systems such as polyatomic molecules on a much larger scale than classical computers. We investigate a general quantum computational algori...
Lattice vibrations have great influences on physical and mechanical properties of materials. In this study, changes of acoustic phonon frequencies of Ni model system with temperature was investigated ...
我们利用Born-Mayer-Huggins相互作用势函数对(KF)N(N=108,256,500和864)团簇进行了分子动力学(MD)模拟。为了避免周期性边界条件对相变、成核和重结晶的干扰作用,对体系采用了自由边界。基于MD模拟结果,对团簇的熔化温度、熔化焓、扩散系数、成核速率、固液界面自由能、临界核大小等进行了计算和讨论。在对(KF)864双晶团簇的热退火模拟中,观察到了固态的重结晶和晶粒的生...
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...
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 thermal behavior of the (010), (110) and (111) copper surfaces is studied by molecular dynamics simulation. We have used a many-body potential based on the tight-binding model in order to describe...

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