Gibbs系综蒙特卡罗方法模拟相平衡研究进展

摘要

Gibbs系综蒙特卡罗方法（简称GEMC）作为一种计算纯物质及混合物相平衡的模拟手段已经发展得较为成熟。本文描述了GEMC方法的基本原理和发展概况,介绍和评价了与GEMC方法紧密相关的力场,以第六届工业流体性质模拟挑战赛结果为例说明了GEMC模拟方法的有效性,并分类评述了国内外GEMC方法用于纯物质和混合物物系相平衡数据计算的发展情况。同时指出了GEMC方法的局限性,并展望了其未来的发展趋势。%Gibbs ensemble Monte Carlo（GEMC） is used to predict fluid phase equilibria.The basis of GEMC method is first introduced.Force fields are important to GEMC.Different kinds of force fields are reviewed.The effectiveness of GEMC prediction on fluid phase equilibria is discussed.And then,examples in which GEMC is used to provide pure component properties and phase behavior of mixtures are given.In addition,the developments of GEMC in China are specially addressed;the current limitations and possible improvements of Gibbs ensemble Monte Carlo methods are also discussed.