| L-J流体扩散系数的分子动力学模拟 |
| |
| 引用本文： | 孙炜,陈中,黄素逸,陈金芳.L-J流体扩散系数的分子动力学模拟[J].华中科技大学学报(自然科学版),2004,32(5):84-86. |
| |
| 作者姓名： | 孙炜 陈中 黄素逸 陈金芳 |
| |
| 作者单位： | 华中科技大学 能源与动力工程学院,湖北,武汉,430074;武汉化工学院 化工系,湖北,武汉,430074 |
| |
| 基金项目： | 国家自然科学基金资助项目 ( 2 0 2 760 5 5 ) |
| |
| 摘 要： | 采用分子动力学(MD)模拟的方法，计算了模型流体氩及氩／氪溶液的自扩散系数和互扩散系数．计算结果表明，对不同状态下氩的自扩散系数的计算与实验结果符合较好，误差在10％左右；采用Green-Kubo法和Einstein法计算的扩散系数相等．氩／氪溶液的理想性较好，由径向分布函数计算得到热力学因子Q的数值为1．03。
|
| 关 键 词： | 分子动力学模拟 扩散系数 分子模拟 L-J流体 |
| 文章编号： | 1671-4512(2004)05-0084-03 |
| 修稿时间： | 2003年10月29 |
Molecular dynamics simulation of Lennard-Jones fluid diffusion coefficients |
| |
| Sun Wei Chen Zhong Huang Suyi Chen JinfangSun Wei Doctoral Candidate, College of Energy & Power Eng.,Huazhong Univ. of Sci. & Tech.,Wuhan ,China..Molecular dynamics simulation of Lennard-Jones fluid diffusion coefficients[J].JOURNAL OF HUAZHONG UNIVERSITY OF SCIENCE AND TECHNOLOGY.NATURE SCIENCE,2004,32(5):84-86. |
| |
| Authors: | Sun Wei Chen Zhong Huang Suyi Chen JinfangSun Wei Doctoral Candidate College of Energy & Power Eng Huazhong Univ of Sci & Tech Wuhan China |
| |
| Institution: | Sun Wei Chen Zhong Huang Suyi Chen JinfangSun Wei Doctoral Candidate, College of Energy & Power Eng.,Huazhong Univ. of Sci. & Tech.,Wuhan 430074,China. |
| |
| Abstract: | Molecular dynamics simulations were carried out for mixtures of Lennard-Jones fluids. Self-diffusion coefficients and mutual diffusion coefficients were obtained for Ar and Ar/Kr mixture. The pressure and temperature dependencies of the self-diffusion coefficients were investigated. The diffusion coefficients calculated from the Green-Kubo integral over velocity correlation function and from the Einstein relation for the mean square displacement were equivalent. The value of thermodynamic factor obtained from the radial distribution function was 1.03, and the mixture of Ar/Kr system was near ideal solute. |
| |
| Keywords: | molecular dynamics simulations diffusion coefficient molecular simulations Lennard-Jones fluid |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
