分子模拟方法计算相平衡热力学性质的研究进展.pdf

化工进展
2017年第36卷第8期
CHEMICAL INDUSTRY AND ENGINEERING PROGRESS
2731
wereeterceeco
特约评述
分子模拟方法计算相平衡热力学性质的研究进展
李洪,张季,李鑫钢,高鑫
(天津大学化工学院,精馏技术国家工程研究中心,天津化学化工协同创新中心,天津30002)
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エ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屐,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熱,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カ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。
关鍵词:分子模拟;力场;相平衡;微观结构
中图分类号:O641.3:O642.4+2
文献标志码:A
文章编号:1000-6613(2017)08-2731-11
DOI:10.16085/jisn.1000613.2017-0205
Progress in study on thermodynamic properties of phase equilibria using
molecular simulation
LI Hong, ZLIANG Ji, LI Xingang, GAO Xin
(National Engineering Research Center of Distillation Technology, Collaborative Innovation Center of Chemical Science
and Engineerin (Tianjin School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China
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 researcl
progress in this filed over the past two decades was summarized, and the molecular simulation methods of
bhase equilibria and the development of force fields were discussed in detail. The applications of phas
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
收稿日期:2017-02-13:修改稿日期:2017-0422。
投,从事传质与分离工程、化工过程强化、分子模拟、能源加工与炼
基金项目:国家自然科学基金项目(21306128,21336007)
制相关研究丁作。E-mail:gaoxin(@tju.edu.cn
第一作者:李洪(1980),女,特聘研究员。联系人:高鑫,副教
万方数据