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,及其与温度的关系.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;扩散系数与温度的关系均服从D=D0-e E/RT的关系,对A r/K r体系自扩散系数和互扩散系数的M D模拟结果进行拟合,得到Ar、Kr自扩散系数及互扩散系数的活化能分别为1278J/mol、1340J/mol和1296J/mol.
Molecular dynamics simulations have been carried out for mixtures of Lennard -Jones fluids,Self - diffusion coefficients and mutual diffusion coefficients have been obtained for Ar and Ar/Kr mixture. The temperature dependences of the self- diffusion coefficients are investigated. The diffusion coefficients calculated from the Green- Kubo integral over velocity correlation function and from the Einstein relation for the mean square displacement are equivalent. The value of thermodynamic factor obtained from the radial distribution functions is 1.03. The relationship between diffusion coefficient of Ar or Ar/Kr system and remperature is in good accordance with Arrhenius behavior, the activity energy fitted from self- diffusivity data of Ar,self -diffusivity data of Kr and mutual -diffusion for Ar -Kr system is 1 278 J/mol, 1 340 J/mol and 1 296J/mol,respectively.
出处
《武汉化工学院学报》
CAS
2005年第4期1-4,7,共5页
Journal of Wuhan Institute of Chemical Technology
基金
国家自然科学基金项目(No.20276055)
