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.
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.
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.
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.
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.
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.
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.
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.
采用分子动力学模拟方法，可以对结合材料的界面起裂过程进行模拟，从而获得结合材料界面应力和界面破坏之间的关系。
A simulation method of molecular dynamics is introduced to simulate the interface crack initiation, from which the correlations between the interface stress and the interface fracture are acquired.
本文研究了采用基团贡献法和分子动力学模拟计算和预测燃料物性的理论方法，对高密度燃料的物性进行了计算。
In this work, the theoretic methods including group contribution method and molecular dynamics simulation are used to estimate the properties of high-density fuels.
采用分子动力学(MD)模拟的方法对超临界条件下水的结构及扩散性质进行了研究。
The hydrogen bond structure and diffusion behavior of water at supercritical states were investigated by MD simulation.
采用分子动力学和MM/PBSA相结合的方法预测了表皮生长因子受体和4-苯胺喹 啉类抑制剂的相互作用模式。
The possible binding mode between EGFR and a 4-anilinoqunazoline inhibitor was predicted by using molecular dynamics and MM/PBSA.
采用分子动力学模拟和MM -PBSA相结合方法计算了HIV蛋白酶和抑制剂的结合自由能。
In this paper, the binding free energy between HIV protease and inhibitor is calculated by molecular dynamics simulation with MM-PBSA method.
采用分子动力学模拟方法，从分子水平对磁化增注的机理进行了模拟研究。
The molecular dynamics simulations were adopted to investigate the mechanism of magnetization increasing injection.
采用非平衡分子动力学(NEMD)方法分别模拟碳和锗纳米薄膜的法向热导率。
NEMD calculations are employed for the thermal conductivity of single crystal carbon and germanium films in normal direction.
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.
采用分子动力学模拟方法对不同磁场、温度条件下水溶液的结晶过程进行了模拟研究。
The molecular dynamics simulation was adopted to investigate the crystallization in water solution under the conditions of various magnetic fields and temperatures.
方法：采用分子力学和分子动力学计算程序，考察1：1摩尔比时的各种包结情形。
METHOD: the molecular mechanics and molecular dynamics programs were employed to calculate the inclusion cases of cyclodextrins to artemisinins at molar ratio being 1:1.
方法：采用分子力学和分子动力学计算程序，考察1：1摩尔比时的各种包结情形。
METHOD: the molecular mechanics and molecular dynamics programs were employed to calculate the inclusion cases of cyclodextrins to artemisinins at molar ratio being 1:1.
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