高密度及多组元方阱位能混合物流体的计算机Monte Carlo模拟  

Computer Monte Carlo Simulation of High Density and Multicomponent Square Well Mixture Fluids

作　　者：梁惠民[1] 汪文川[1] 卢焕章 

机构地区：[1]北京化工学院化工系

出　　处：《化工学报》1990年第5期626-631,共6页CIESC Journal

基　　金：国家自然科学基金资助项目

摘　　要：流体的热力学宏观性质由其微观结构所支配,因此许多研究者用计算机Monte Carlo模拟(MC)或分子动力学模拟(MD)方法,力求得到流体的微观结构的真实图象,并据此建立推算或预测流体宏观性质的热力学模型.A computer Monte Carlo simulation program for square well potential mixture fluids is developed. It can effectively remove the overlaps between moleculas to produce the initial configuration at high densities. Distribution functions and coordination numbers at ρ*>0.9, and σ22/σ11= 5.0 for binary systems, and ternary systems models are obtained. Comparisons between simulated and calculated results from current models show that would lead to our simulation data.

关 键 词：方阱位能函数 流体混合物 MC模拟 

分 类 号：TQ021.1[化学工程]