流体静态和动态平衡性质的分子动力学模拟  

STRUCTURE AND DYNAMIC BEHAVIOR IN LJ AND SOFT-SPHERE FLUIDS: A MOLECULAR DYNAMICS SIMULATION STUDY

作　　者：徐超[1] 何雅玲[1] 杨卫卫[1] 陶文铨[1] 

机构地区：[1]西安交通大学多相流国家重点实验室,陕西西安710049

出　　处：《工程热物理学报》2004年第5期725-728,共4页Journal of Engineering Thermophysics

基　　金：国家973重点基础研究发展规划资助项目(No.G2000026303);国家自然科学基金资助项目(No.50276046)

摘　　要：基于LJ势能模型和soft-sphere势能模型对不同状态下氩流体的径向分布函数、速度相关函数、横向粒子流相 关函数和中间散射函数进行模拟,重点讨论了LJ势能分子间吸引力和软心势能“软度”对流体静态和动态平衡性质的影 响,结果发现软心势能的影响比分子间吸引力的影响更显著,而且动态平衡性质中出现的振荡现象也是由软心势能所致。A deep knowledge of the role of different interaction potentials is of great interest for understanding the microscopic mechanisms of the transport properties in liquids. In order to characterize the influence of different parts of the interaction potentials on the structure and dynamic behavior of simple liquids, we have determined the radial distribution function, velocity autocorrelation function, transverse current and intermediate scattering function from molecular dynamics simulations of LJ and soft-sphere fluids. In particular, the influence of both the attractive forces in LJ liquids and the softness of the cores of the interaction potentials are discussed by comparing the results from simulations of different systems. The results of this work suggest that, the influence of the short-range attractive forces is considerably less significant than the softness of the cores, and the oscillatory phenomena of dynamic behavior are associated with the soft cores of liquids.

关 键 词：分子动力学 势能模型 动力学属性 

分 类 号：TK124[动力工程及工程热物理—工程热物理] O414[动力工程及工程热物理—热能工程]