Abstract: The Wilson, NRTL, UNIQUAC, and Wang - Chao activity coefficient models have been investigated in terms of the GE data from the Monte Carlo simulation carried out by the authors. In this investigation, several expressions for different local composition and coordination number definitions have been tested. Molecular parameters for the Lennard -Jones fluids have been introduced to each model to clarify the influences of the variables, including molecule size, interaction energy, composition, temperature, and pressure. As a result, analysis on the molecular assumptions and inherent shortcomings for these activity coefficient models provides a guidance for their improvement.

摘要： 基于作者用Monte Carlo方法模拟Lennard-Jones模型流体所获得的G~E数据,检验了Wilson、NRTL、UNIQUAC和Wang-Chao 4种活度系数模型.检验中选用了不同定义的局部组成和配位数表达式,将模型流体的分子参数代入上述各模型中,考察了分子尺寸、相互作用能、组成、温度、压力等变量的影响.通过对上述模型分子假设的微观分析,指出了它们理论基础中的不足,为今后的改进提供了依据.