流体混合物热力学性质的分子模拟研究——逐级取样法  

Monte Carlo Simulation of Fluid Mixtures——The Stepwise Sampling Method

作　　者：吴雄武 时钧[1] 

机构地区：[1]南京化工学院化工系,南京210009

出　　处：《化学学报》1994年第3期228-233,共6页Acta Chimica Sinica

基　　金：国家自然科学基金资助的项目

摘　　要：本文提出了有效地研究流体混合物性质的分子模拟方法——逐级取样模拟方法.通过逐级改变流体混合物中粒子的类别,实现整个组成范围内各个状态点的模拟,并利用适当的统计方法求得体系精确完整的热力学性质.本文对三个Lennard-Jones二元混合物进行了逐级取样模拟,获得各体系的超额Helmholtz自由能,超额内能及超额压力等性质,所得结果与Nakanishi通过伞形取样法的结果一致,表明本文方法能够有效地对混合物各类超额性质进行研究.An efficient Monte Carlo simulation approach for the study 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 all the composition region can be studied, and all the excess properties of the mixture in the whole composition range can be estimated efficiently and accurately. Three Lennard-Jones binary system have been studied with this method. The results agree well with those obtained by Nakanishi with umbrella sampling method.

关 键 词：混合物 分子模拟 流体 热力学性质 

分 类 号：O645.164[理学—物理化学]