一种新的Lennard-Jones链式流体自扩散系数计算公式

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一种新的Lennard-Jones链式流体自扩散系数计算公式

更新时间：2025-07-09

- 一种新的Lennard-Jones链式流体自扩散系数计算公式
- Issue 9, Pages: 1-4+36(2009)
- 作者机构：
  
  西安交通大学动力工程多相流国家重点实验室
- 作者简介：
- 基金信息：
- DOI：
  CLC： TK121
- Online First：10 September 2009，
  
  Published：2009
- 稿件说明：
移动端阅览
[J]. 2009, (9): 1-4+36.
DOI：

[J]. 2009, (9): 1-4+36. DOI：

摘要

基于Chapman-Enskog流体扩散系数理论

结合一套较新的针对Lennard-Jones链式(LJC)流体的分子动力学模拟数据

提出了一个新的计算LJC流体自扩散系数的半经验公式.新公式引入包含6个拟合参数的两个修正函数

分别对长链分子间排斥势能和吸引势能对分子间摩擦系数的影响进行修正

更加准确地反映出真实流体分子间的相互作用情况.新公式在较广泛的温度、压力范围内对22种LJC流体的自扩散系数进行了预测

预测结果与1 081个实验数据点比较的平均绝对偏差为3.41%.

Abstract

A new semi-empirical formula of predicting the self-diffusion coefficient of Lennard Jones chain(LJC)fluid was proposed on the bases of the Chapman-Enskog theory of diffusion and a set of molecular dynamic simulation data for LJC fluid. The new formula adopts two correction functions with six fitted parameters to correct the effect of intermolecular repulsive potential energy and attractive potential energy on the friction coefficient so that it can describe the molecular interactions of real fluid more objectively. The present formula was applied to predict the self-diffusion coefficients of 22 polyatomic compounds over a wide range of temperature and pressure

and the results show that the average absolute deviation of the predictions from the 1 081 experimental data was 3.41%.

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