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1·Phase equilibria properties of alternative refrigerant have been researched by using the method of molecular dynamic simulation.

本文利用分子动力学模拟算法研究制冷剂替代物的气液相平衡性质。

2·With the method of molecular dynamic simulation combined with the two-temperature model, the physical process of fs laser ablating nickels was theoretically simulated.

并数值模拟了实验室参数条件下飞秒激光烧蚀金属镍的物理过程及特征。

3·In the second chapter, some computational methods including quantum chemistry method, Molecular Mechanics, Molecular Dynamic simulation, Monte Carlo method and so on, were briefly reviewed.

在第二章中，简要介绍了常用的计算化学方法，主要包括量子化学方法、分子力学、分子动力学和蒙特卡罗等方法。

4·This paper presents a simple and efficient dynamic load balancing method on the base of static load balancing, which aim at the non-balancing of 3d molecular dynamic parallel numerical simulation.

文章针对三维分子动力学并行数值模拟中出现的负载不平衡现象，在静态负载平衡基础上，提出了一种简单有效的动态负载平衡算法。