摘要
综述了近年来ＭｏｎｔｅＣａｒｌｏ方法在计算超临界流体性质方面的应用。首先对计算过程涉及的系综选择、取样方法和参数优化等问题进行了探讨，然后对各文献模拟计算超临界流体径向分布函数、团簇大小、化学位和溶解度的结果进行了比较。最后简述ＭｏｎｔｅＣａｒｌｏ方法在该领域广泛应用所存在的困难和前景。
Recent advances on the application of Monte Carlo simulation in supercritical fluids were reviewed. The selection of ensembles, sampling methods and optimization of potential energy parameters have been discussed, and various simulation results of radial distribution function (RDF), clustering phenomena and solubility were compared. We closed this review with an outlook for future simulation work in this field.
出处
《计算机与应用化学》
CAS
CSCD
1998年第6期321-326,共6页
Computers and Applied Chemistry
