分子动力学模拟中数值计算方法对液态氩模型应用比较

The Comparison Among Different Algorithms in Molecular Dynamics Simulations for Liquid Argon Model

介绍了分子动力学模拟中常用的几种积分计算方法及其精度。为比较积分计算方法对分子动力学模拟结果的影响,通过模拟液态氩为介质的流体模型,比较了不同数值计算方法下所算得的输运系数结果。为不同情况下分子动力学数值计算方法的正确选择提供了参考。

In this paper,three kinds of algorithms usually used in molecular simulation are introduced in detail.In order to compare the results of the fluid transport coefficients among different algorithms,uniform fluid 3-D model are calculated. It is very helpful for the choice of different calculating aim.