分子模拟方法计算相平衡热力学性质的研究进展

doi:10.16085/j.issn.1000-6613.2017-0205

摘要/Abstract

摘要： 化工单元操作与相平衡有着密不可分的联系，相平衡现象一直是化工工程师以及广大科研工作者们研究的热门课题。近年来随着计算机技术和统计力学的快速发展，应用分子模拟方法研究相平衡已成为热点。本文综述了近二十年来该领域的研究进展，归纳总结了分子模拟计算相平衡的多种方法以及4种常用的模拟力场。系统介绍并分析了相平衡分子模拟在宏观热力学数据计算、萃取剂筛选以及热力学机理分析等方面的应用情况，表明分子模拟方法在宏观热力学数据计算方面趋于成熟，能够准确模拟较多物系的相平衡数据，阐明了分子模拟方法在萃取剂筛选方面的优势，同时指出了分子模拟在热力学性质微观机理分析方面的不足和局限性，最后对分子模拟方法在相平衡领域的发展进行了展望。

关键词: 分子模拟, 力场, 相平衡, 微观结构

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.

Key words: molecular simulation, force field, phase equilibria, microstructure

中图分类号:

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(08): 2731-2741.

LI Hong, ZHANG Ji, LI Xingang, GAO Xin. Progress in study on thermodynamic properties of phase equilibria using molecular simulation[J]. Chemical Industry and Engineering Progress, 2017, 36(08): 2731-2741.

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