分子动力学

基于镶嵌原子势的纯Al快速凝固过程分子动力学模拟

Molecular dynamics simulation of rapid solidification process for Al by using EAM

分子动力学模拟固态Al的自扩散性质

Study of Solid Aluminium Self-diffusion by Molecular Dynamics Simulation

应变效应对金属Cu表面熔化影响的分子动力学模拟

Molecular dynamics simulation of strain effects on surface melting for metal Cu

液态Al2O3结构的分子动力学模拟

Molecular dynamics simulation of structral properties of liquid Al _2O_3

Al与Al之间低温界面热阻的分子动力学仿真

The Molecular Dynamic Emulation of Low - temperature Interface Thermal Resistance between Al and Al

铀与CO反应的分子动力学研究

Molecular Reaction Dynamic for U and CO

ZnO岩盐结构熔化特性的分子动力学模拟

Molecular Dynamics Simulation for Melting Properties of the Rocksalt Structure of ZnO

分子动力学模拟金属玻璃Cu应力晶化的应变率效应

Molecular dynamics simulation of strain rate effect on stress induced crystallization for metallic glass Cu

Cu（001）表面吸附原子扩散行为的分子动力学研究

Study on Diffusion Behavior of Adatom on Cu ( 001 ) Surface by Molecular Dynamics

熔融NaCaF3、Na2CaF4和Na3CaF5的分子动力学模拟

Molecular Dynamics Simulations of Molten Salt Solutions NaCaF_3 , Na_2CaF_4 and Na_3CaF_5

不同温度下Si（001）表面各种亚稳态结构的分子动力学模拟

Molecular dynamics simulations of various metastable structures on Si ( 001 ) at different temperatures

Cu表面生长Ag薄膜过程的分子动力学模拟

Molecular Dynamics Simulation of the Process of Growth of Ag Film on Cu Surface

氢在Nd晶体中行为的分子动力学模拟

The simulation of the hydrogen motion in the Nd crystal by molecular dynamic

Si晶体中60°位错与空位缺陷相互作用的分子动力学研究

Molecular Dynamics Simulation of Interaction Between a 60 ° Dislocation and Vacancy Defects in Si Crystal

我们利用分子动力学模拟的方法的研究了Si熔体在单壁碳纳米管表面异质凝固情况。

We used molecular dynamics simulation studied Si melt heterogeneous solidifying on surfaces of carbon nanotubes .

基于FPGA的分子动力学模拟系统设计

FPGA-Based Molecular Dynamics Simulations System Design

贵金属Au的液态结构分子动力学模拟

The Molecular Dynamics Simulation of Liquid Noble Metal Au

通过对Ag和Au这2种典型面心立方晶体的分子动力学模拟计算，得到了它们的弹性常数，并与文献中的实验结果进行了对比，取得了较好的一致性。

The elastic constants of Ag and Au are calculated by molecular dynamic simulation .

MgO材料高压熔化特性的分子动力学模拟

Molecular dynamics simulation of melting in MgO at high pressure

我们还用分子动力学的方法模拟计算了Al熔体在硼-氮纳米管表面的异质凝固行为。

We also used the molecular dynamics simulation studied the Al melt heterogeneous solidifying and growing on surfaces of boron-nitrogen nanotubes .

升温速率对团簇Cu（555）表层结构变化影响的分子动力学研究

Molecular Dynamics Study on the Effect of Heating Rate on Surface Structural Changes of the Cu_ ( 555 ) Cluster

两种势下的Si（100）表面重构及二聚体形成过程的分子动力学模拟

Molecular dynamics simulation for Si ( 100 ) surface reconstruction under two kinds of potentials and dimer 's formation process

本文还通过分子动力学模拟考察了第I类杂化膜与第II类杂化膜扩散性质的差别。

The differences of diffusion properties between class I and class II hybrid membranes were also investigated by molecular dynamics simulation .

本文引入Adams方法用于求解分子动力学模拟中的藕合动力学方程。

Adams ' method was employed to solve the coupled dynamic equations in molecular dynamics simulation .

Langmuir膜分子动力学模拟中的头基效应

Head Group Effect on Molecular Dynamics Simulation of Langmuir Monolayers

MgO（001）表面上沉积MgO薄膜过程的分子动力学模拟

Deposition process of MgO thin film on MgO ( 001 ) surface simulated by molecular dynamics

利用紧束缚分子动力学方法模拟研究了Si6团簇与Si（111）表面碰撞的微观过程。

The collision of Si 6 with a silicon ( 111 ) surface has been investigated by molecular dynamics simulation with tight binding potentials .

采用常温、常压分子动力学模拟方法模拟了在周期性边界条件下由500个原子构成的液态Cu模型系统的凝固过程，考察了不同降温速率下液态Cu的凝固行为。

The cooling process of liquid Cu system consisted of 500 atoms controlled by period boundary condition has been simulated at the different cooling rate .

C2H2在金刚石（001）-（2×1）重构面上吸附的分子动力学模拟

A molecular dynamics study of the chemisorption of C 2H 2 on the diamond ( 001 ) ( 2 × 1 ) surface

用从头计算分子动力学模拟方法研究了水在Pt（111）表面上的吸附。

The adsorption of water on a Pt ( 111 ) surface has been studied with ab initio molecular dynamics simulation .