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.
本文用分子动力学模拟方法计算同核双原子分子晶体的振动弛豫速率。
In this paper we have calculated the vibrational relaxation rate by molecular dynamics simulation for homonuclear diatomic molecular crystal.
总结了通过分子动力学模拟方法求得导热系数的物理模型和基本算法。
The physical models and fundamental algorithms of MD simulations appropriate for thermal conductivity computations are summarized.
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.
本文用分子动力学模拟方法研究了近固体壁面拟有序液体边界层及其导热特性。
In the present paper a study on thermal conductivity of the quasi-ordered liquid layer on a solid surface was performed by molecular dynamics simulation.
利用分子动力学模拟方法，从原子尺度上研究了类金刚石（DLC）薄膜生长过程。
Molecular dynamics simulations are performed to study the growth of diamond_like carbon (DLC) films on the atomic scale.
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.
方法基于粗粒化分子动力学模拟方法，研究均匀分子链和非均匀分子链的自组织坍塌过程。
Method a coarse grained molecular dynamics method is adopted to simulate the collapse of the biomolecules with two kinds of sequence composition.
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.
本文应用分子动力学模拟方法，研究了丁二酰亚胺类分散剂模型分子在伪烟炱表面的吸附行为。
Molecular Dynamics simulation was used in this paper to study the adsorption behaviors of various succinimide dispersants on pseudo-soot surface.
介绍用分子动力学模拟方法研究固体的体相结构，表面问题，界面问题以及薄膜形成过程等方面的研究成果。
It also summarizes MD simulation in the studies of solid bulk characters, surface problem, interface problem and the progress of thin film formation etc.
通过实验方法和分子动力学模拟方法研究了91%（质量分数，下同）细化颗粒钨合金材料的塑性力学问题。
Abstract :Based on the combination of experiments and numerical simulations, the plastic properties of a 91%(mass fraction, the same below) refined particle tungsten alloy were investigated.
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.
本文应用分子动力学模拟方法，讨论了NVE系综中不同初始晶格类型对模拟系统平衡温度和截断半径对模拟系统平衡总能的影响。
The effects of initial different crystal lattice of simulated system on balance temperature and cut-off radius on total balance energy were discussed in NVE ensemble by molecular dynamics simulation.
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.
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.
（包含剂量效应的稀有事件算法）方法可以很好的加速含剂量效应的离子注入的分子动力学模拟。
The READE (Rare Event Algorithm with Dose Effect) method can well speed up the MD simulation of ion implantation with dose effect.
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.
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).
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.
比较详细地介绍了分子动力学模拟的基本原理、过程和方法。
The more detailed introduction was given to the basic principles, processes and methods of molecular dynamics simulations.
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.
为了研究原子尺度下摩擦力波动现象产生的本质，利用分子动力学模拟的方法从摩擦力波动周期的角度对其进行探讨。
In order to investigate the origin of the oscillation of friction force on the atomic scale, Molecular dynamics simulation is employed to research it from the period of the oscillation.
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.
为揭示超薄膜的特性与其微观结构的关系，运用分子动力学模拟的方法进行了研究。
Molecular dynamics simulation was employed in this paper to investigate the relation between the properties of ultra thin films and their microstructure.
利用同源模建的方法，借助分子力学优化、分子动力学模拟退火设计构建了删除部分氨基酸序列的蓖麻毒素A链突变体（MRTA）。
Using homology method, mutant ricin toxin A-chain(MRTA) deleting part of amino acid sequence was modeled by molecular mechanics optimization and molecular dynamics simulated annealing.
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.
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.
常用的分子模拟方法有：量子力学法、分子力学方法、蒙特卡洛法和分子动力学法。
In this article, we systematically review several general molecular simulation methods: quantum mechanics methods, Monte Carlo method and molecular dynamics method.
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