物理化学学报 >> 1991, Vol. 7 >> Issue (05): 553-557.doi: 10.3866/PKU.WHXB19910508

研究论文 上一篇    下一篇

LiCl急冷玻璃形成过程中微观空洞及其分布的分子动力学模拟

邵俊; 汤正诠   

  1. 上海科技大学化学系,上海 201800
  • 收稿日期:1990-06-04 修回日期:1990-12-22 发布日期:1991-10-15
  • 通讯作者: 邵俊

The Microscopic Holes and the Transportation Properties in LiCl Quenching Process Based Upon the Molecular Dynamics Simulation

Shao Jun; Tang Zheng-Quan   

  1. Department of Chemistry, Shanghai University of Science and Technology, Shanghai 201800
  • Received:1990-06-04 Revised:1990-12-22 Published:1991-10-15
  • Contact: Shao Jun

摘要: 建立了根据计算机模拟所得相轨道计算和描述系统中存在的微观空洞的方法。分析了LiCl急冷玻璃形成过程中微观空洞分布的变化和不同半径的微观空洞的分布特点, 讨论了微观空洞与系统自扩散系数间的定量关系。

关键词: 计算机模拟, 微观空洞, 统计模型

Abstract: In this paper we report the method of calculating the positions and the size of the microscopic holes exist in condensed matter on the basis of the phase orbit obtained from the computer simulation. We have calculated lots of microscopic holes in LiCl system at different temperatures and have defined the radial distribution function of the microscopic holes to describe the statistical distribution of them better. We also have obtained the distribution character of the microscopic holes with different radii. In the paper we discuss the relationship among the volume of the microscopic holes, self-diffusion coefficient and shear viscosity as well.

Key words: Computer simulation, Microscopic hole, Statistical model