流体混合物超额性质的分子模拟研究

Monte Carlo Simulation Study of the Excess Properties of Fluid Mixtures

提出了逐级取样分子模拟方法。通过逐个改变粒子的类别实现在一次模拟中对混合物整个组成范围的取样，并提出适当的处理方法可以同时获取混合物在整个组成范围内的多种超额热力学性质。用本文方法在零压、１１５．８Ｋ下对氩－氪体系作了模拟计算，与ＭｃＤｏｎａｌｄ采用常规ＮＰＴＭｏｎｔｅＣａｒｌｏ模拟结果的比较表明，本文的逐级取样模拟方法是可靠而有效的。

An efficient Monte Carlo simulation approach for the estimation of the excess properties of fluid mixtures,the stepwise sampling method,is proposed.This method is carried out by changing the identity of particles in a system one by one during the simulation,so that the whole composition region can be studied.and lots of excess properties can be estimated efficiently and accurately.By means of the proposed method, excess Gibbs free energy,excess enthalpy and excess volume of Argon-Krypton system within the whole composition range have been obtained.The results are compared with those published by McDonald with the conventional approximation method.