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.
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，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.
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.
在分子动力学模拟中，采用内嵌原子势描述纳米铜线的原子间相互作用。
The interatomic interactions of molecular dynamics model are described by embedded atom potential given by Doyama et al.
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.
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.
虽然在分子动力学模拟中采用了高度简化的界面模型，但对界面破坏过程的模拟，仍可以帮助人们获得结合材料界面破坏过程的规律性认识。
In molecular dynamics simulation, a quite simplified model was used, but the simulation for the process of interface fracture also helps to acquire some rules about bi-material interface fracture.
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，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.
应用推荐