摘要
利用分子动力学模拟计算传递性质方法,采用Green-Kubo关系式基于Lennard-Jones势能模型和Soft-Sphere势能模型模拟了速度相关函数、压力张量相关函数、热流相关函数以及它们对应的传递系数,讨论了Lennard-Jones势能分子间吸引力和Soft-Sphere势能“软度”对流体传递性质的影响.
A brief review on the applications of molecular dynamics (MD) simulations is conducted, and the fundamental algorithms of MD simulation for transport property computations are summarized. Three kinds of time correlation functions and their corresponding transport coefficients are calculated based on molecular dynamics simulations of Lennard-Jones and soft-sphere liquids. In particular, the influences of both the attractive forces in Lennard-Jones liquids and the softness of the cores of the interaction potentials on the characteristics of the transport property are discussed.
出处
《上海理工大学学报》
CAS
北大核心
2003年第4期336-340,共5页
Journal of University of Shanghai For Science and Technology
基金
国家973重点基础研究发展规划资助项目(G2000026303)
国家自然科学基金资助项目(50276046)
关键词
传递性质
分子动力学
势能模型
transport property
molecular dynamics
potential models
