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.
本文利用代数方法研究了分子高激发振动态，尤其是过渡态和解离态的动力学。
We employ the algebraic method to study the molecular highly excited vibration, especially the dynamics of dissociation and transition states.
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.
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.
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.
认为自由基的研究在分子反应动力学，检测方法，低自由基卷烟产品等方面还有很多工作可以开展。
It is suggested that there are many works can be done in the future, including the kinetics of molecular reactions, the new determination method and the lower free radicals cigarette products.
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.
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.
（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.
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.
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.
本文主要介绍了用动力学李代数方法构造多原子分子势能面的理论方法，及其在不同分子体系中的应用。
In this paper, the theory of constructing PES of polyatomic molecules by dynamic Lie algebraic method is presented, and its application in different molecular systems is introduced.
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.
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，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.
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).
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.
常用的理论计算方法包括量子化学、分子力学、分子动力学、蒙特卡洛方法及自由能计算方法等。
Many theoretical calculation methods are involved, such as quantum chemistry, molecular mechanisms, molecular dynamics, Monte Carlo method and Free Energy calculation and so on.
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.
动力学李代数方法在研究原子分子碰撞问题中是一种很重要的方法。
The dynamical Lie algebraic method is used for the description of statistical mechanics of the atom-diatom collision.
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.
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.
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.
分子动力学与其他方法相比，既能够得到粒子的运动轨迹，还能获得许多与粒子有关的微观细节。
Compared to other methods, MD use classical laws to simulate the movement of the particles in the material and both movement orbits and other details of particles can be observed.
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.
应用推荐