本文以分子动力学方法模拟了纳米级液体薄膜的流变特性。
The rheological behavior of nanometer-thick liquid film has been predicted by Molecular Dynamics Simulation.
采用分子动力学方法研究了气液共存体系的蒸发与凝结现象。
Evaporation and condensation in the liquid vapor coexistent system are studied with molecular dynamics simulations.
本文用分子动力学方法研究了高应变率下晶体材料的力学行为。
Molecular dynamics is used to investigate the mechanical behaviour of crystal material at high strain rates in this paper.
用分子动力学方法研究瞬时加热振动自由度后的能量弛豫过程。
Energy relaxation processes initiated by suddenly heating of the vibrational degrees of freedom were studied with molecular dynamical method.
应用分子动力学方法模拟了带孔纳米单晶铜悬臂梁的弯曲过程。
The bending process of a single crystalline nano-copper cantilever beam with holes was simulated by using the molecular dynamic method.
用分子动力学方法模拟计算了二维无序钉扎系统中磁通的运动。
Using molecular dynamic simulations, this paper studies the vortices motion in random pinning superconductors.
采用分子动力学方法，对不同雷诺数的纳米柱绕流问题进行模拟。
Molecular dynamics simulations were carried out to study the fluid flow pass a circular cylinder at different Reynolds number at microscopic level.
本文利用分子动力学方法研究了铅纳米薄膜的熔化温度与结合能的关系。
The molecular dynamics simulation method has been used to study the relation between the melting temperature and the cohesive energy of Pb nanofilms.
因此，常压下壳层模型分子动力学方法为研究物质熔化提供了一个很好的方法。
Therefore, it is shown that shell-model molecular dynamics simulation at constant pressure indeed provides a useful tool for studying the melting temperatures of other materials under high pressures.
与此同时，本研究选取了分子动力学方法作为模拟铝-镁扩散体系的模拟方法。
Meanwhile, Molecular Dynamic method is adopted to simulate the diffusion behaviour of Al-Mg system in this work.
采用分子动力学方法模拟了铝单晶、双晶及其含氢模型在拉伸条件下的力学特性。
The MD (Molecular dynamics) method is used to investigate the he (Hydrogen Embrittlement) fracture of single-crystal and twin-crystal aluminum under tension.
采用第一性原理分子动力学方法研究了高温下正常密度和高密度液体镓的结构和性质。
By using the ab initio molecular dynamics method, we have studied the structural properties of liquid gallium at high temperature and high density.
采用分子动力学方法，分别模拟了完好的和含有缺陷的氮化硼纳米管的轴向压缩过程。
By the use of molecular dynamics (MD) method, the axial compressive process of both perfect and defective single-walled BN nanotubes was simulated.
用分子动力学方法可以有效地研究凝聚介质的激波压缩，并在许多领域得到了广泛应用。
The shock compression of condensed matter can be effectively dealt with by molecular dynamics, and has been applied to many fields of science.
采用分子动力学方法和全原子模型研究尿素和水分子对模型蛋白s -肽链结构转化的影响。
The effect of urea and water molecular to the S-peptide conformational transition in the protein sample was studied with all atom model by molecular dynamics method.
利用分子动力学方法研究了双晶铜在单向拉伸载荷作用下弹性性能的应变率效应和尺寸效应。
Molecular dynamic simulations were used to investigate the effect of strain rate and size on the mechanical properties of nano-bi-crystal Cu under uniaxial tension.
用分子动力学方法和弹性动力学方法研究了纳米铜线的动力屈曲，并对两种方法进行了比较。
This study focuses on the dynamic buckling of a nano crystal copper wire under compression stress wave.
采用分子动力学方法，模拟了（10，10）碳、氮化硼纳米管及纳米豆荚的轴向拉伸与压缩。
By using molecular dynamics(MD) method, the axial tension and compression of the (10,10) carbon, BN nanotubes and nanopeapods were simulated.
利用密度泛函理论和分子动力学方法，对处于两平行硬墙之间的硬球流体的密度分布进行了计算。
The density profile of hard sphere fluid confined in two parallel hard walls was studied by using Rosenfeld density Functional Theory (DFT) and Molecular Dynamics (MD) simulation method.
用分子动力学方法模拟了空位在金刚石近(0 0 1)表面的扩散过程，研究了温度对空位扩散的影响。
The diffusion process of the vacancy near diamond (001) surface and the effects of temperature on the vacancy diffusion were investigated by molecular dynamics simulation.
采用耦合一维双温模型的分子动力学方法，从连续及原子级的角度详尽描述了飞秒激光与金属的相互作用过程。
Using molecular dynamics method combining with two-temperature model, the progress of femtosecond laser-metal interaction is described completely at both continuum and atomistic length scales.
本文主要采用分子动力学方法研究了滑移现象及其对亚微米尺度气体流动和纳米尺度液体流动的影响规律及其机制。
The present dissertation investigates the slip phenomenon and its effect on micro - and nanoscale flows by molecular dynamics simulation method.
采用分子力学、分子动力学方法模拟研究了甘氨酸分子在单壁纳米碳管中的吸附和扩散行为，并对甘氨酸分子在纳米碳管中的构象和能量进行了优化。
Molecular Mechanics and Molecular dynamics have been performed to study the adsorption and the diffusion, and optimize the configuration and the energy of glycine molecules in carbon nanotubes.
采用分子动力学方法研究了N2分子在强激光场作用下的经典轨迹，并应用了现在较优越的数值方法——辛算法来求解方程，这使计算结果更加令人信服。
In this paper, the classical trajectories of a diatomic macular N2 in strong laser field are calculated by symplectic scheme, which makes the results believed by others.
本文应用分子动力学计算机模拟方法研究同核双原子分子晶体体系的内部传能机制。
We investigate in this paper the mechanism of energy transfer in homonuclear diatomic molecular solid system by the computer simulation with molecular dynamical method.
用量子力学递推方法研究分子光谱和动力学已成为当今理论化学研究的重要趋势之一。
Quantum recursive methods have been one of the major trends in studying molecular spectroscopy and dynamics in current theoretical chemical research.
比较了不同的能量打分函数、能量优化(EM)以及分子动力学(MD)模拟方法对区分近天然构象的作用。
In this method, we compared the effect on discriminating near-native structures of different scoring functions, energy minimization (EM) and molecule dynamics (MD).
在计算机模拟方面，我们引入了离散分子动力学(DMD)方法。
In the computer simulations, the Discrete Molecular Dynamics (DMD) method was induced.
利用同源模建和分子动力学模拟方法，模建了大肠杆菌中高丝氨酸琥珀酰基转移酶的三维结构。
The three dimensional structure of homoserine transsuccinylase from Escherichia coli(EcHTS) was modeled by using homology and molecular dynamics methods.
用分子动力学模拟方法，计算了氟代硼酸锂玻璃的电导率。
The conductivities in Fluoroborate glasses were calculated by molecular dynamics simulation method at near and higher than glass transition temperatures.
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