文献类型：期刊文献

中文题名：离子液体热物理性质与相行为预测的基团贡献法

英文题名：Group contribution methods for prediction of thermophysical properties and phase behavior of ionic liquids

作者：熊焰[1];丁靖[1];虞大红[1];彭昌军[1];刘洪来[1]

机构：[1]化学工程联合国家重点实验室,华东理工大学化学系,上海200237

年份：2012

卷号：63

期号：3

起止页码：667

中文期刊名：化工学报

外文期刊名：CIESC Journal

收录：CSTPCD;;EI(收录号：20121314899697);Scopus;北大核心:【北大核心2011】；CSCD:【CSCD2011_2012】；

基金：国家自然科学基金项目(20876041,20736002);国家重点基础研究发展计划项目(2009CB219902)~~

语种：中文

中文关键词：基团贡献法;离子液体;热物理性质;相行为

外文关键词：group contribution method； ionic liquid； thermophysical properties； phase behavior；

摘要：离子液体(ILs)由于其优越的性能目前已成为多个领域的研究热点,但热力学基础数据的缺乏是其应用的障碍之一,除实验测定外,基团贡献法也为设计和筛选ILs提供了重要的性质预测方法。概述了预测纯ILs的熔点、黏度、密度、热容、电导率、声速、生态毒性、界面性质、临界性质、传递性质等一系列热物理性质的基团贡献方法,同时对含有ILs混合体系相行为的基团贡献估算模型进行了评述,展望了基团贡献法今后需进一步努力的方向。
Ionic liquids（ILs） are molten salts of great industrial interest and are now attracting the attention of a large number of researchers due to their unique characteristics,i.e.,wide liquid range,thermal stability,negligible vapor pressure,tunable physicochemical properties and many others.Thousands of ILs have been designed and synthesized for specific applications in different fields in both academic and industrial studies in the past decades.Thermophysical properties and phase behavior of ILs,such as melting points,densities,gas solubilities,viscosities,conductivities and vapor-liquid equilibrium are required in practical applications.Although a large amount of experimental data have been measured and reported,the number of potential ILs is so enormous,some say as many as 1012 to 1018,that it is impossible to determine all these data by laboratory methods which are complicated,time-consuming and sometimes are even hard to be developed.In recent years,many attempts have succeeded in developing methods to estimate the physical properties of unknown ILs in order to facilitate the design of new modifications and reduce the expenses in experimental work.Group contribution（GC） method is one kind of the successful predicting methods practicable for designing and selecting suitable ILs,in which the property of a compound is a function of structurally-dependent parameters,which are determined by summing the frequency of each group occurring in the molecule times its contribution.Since the number of functional groups is much smaller than the number of molecules,it indicates the great potential opportunity that properties of the whole series of ILs may be predicted rapidly and accurately if only a few data of ILs with similar molecular structure in the series are available.This review highlights a great deal of GC models for prediction of thermophysical properties of ILs,including melting point,viscosity,density,heat capacity,conductivity,sonic speed,ecotoxicity,surface,critical and transport properties,and some GC correlating models for estimation of phase behavior of mixtures containing ILs are summarized,too.At last,the research foreground of GC methods is prospected.