化工进展2017，Vol.36Issue(8)：2731-2741,11.DOI:10.16085/j.issn.1000-6613.2017-0205
分子模拟方法计算相平衡热力学性质的研究进展
Progress in study on thermodynamic properties of phase equilibria using molecular simulation
摘要
Abstract
Chemical unit operation for separation and phase equilibria are inextricably linked,and the phase equilibrium phenomenon has drawn great attentions of chemical engineers and researchers.With the rapid development of computing technology and statistical mechanics,the study of phase equilibria using molecular simulation method has been a hot topic in recent years.In this paper,the research progress in this filed over the past two decades was summarized,and the molecular simulation methods of phase equilibria and the development of force fields were discussed in detail.The applications of phase equilibria by molecular simulation to calculate the macroscopic thermodynamic data,to select the extractant and to analyze the thermodynamic mechanism were introduced systematically.The analysis showed that the molecular simulation method was well developed for the calculation of macroscopic thermodynamics data and the phase equilibrium data of various systems can be accurately calculated.The advantage of the molecular simulation method in the selection of the extractant was elucidated.Meanwhile,the lack of research in the microscopic analysis of thermodynamic mechanism was pointed out.Moreover,the development of molecular simulation method in the field of phase equilibria was analyzed and forecasted.关键词
分子模拟/力场/相平衡/微观结构Key words
molecular simulation/force field/phase equilibria/microstructure分类
化学化工引用本文复制引用
李洪,张季,李鑫钢,高鑫..分子模拟方法计算相平衡热力学性质的研究进展[J].化工进展,2017,36(8):2731-2741,11.基金项目
国家自然科学基金项目(21306128,21336007). （21306128,21336007）
