化工学报2013，Vol.64Issue(2)：452-469,18.DOI:10.3969/j.issn.0438-1157.2013.02.008
基于COSMO-SAC模型的离子液体萃取剂的选择
Selection of ionic liquid solvent for liquid-liquid extraction based on COSMO-SAC model
李瑞 1崔现宝 1吴添 1冯天扬 1张缨1
作者信息
- 1. 天津大学化工学院,化学工程联合国家重点实验室,天津300072
- 折叠
摘要
Abstract
The COSMO-SAC model is an effective method for calculation of infinite dilution activity coefficients (IDACs), and IDACs of organic solutes or ionic liquids (ILs) can be calculated if the structures of the molecules are known. The most time consuming step in COSMO-SAC model is the generation of s-profile via quantum mechanics. A s-profile database including 32 anions and 191 cations were established by DMol3 in Materials Studio. A computer aided molecular design method based on COSMO-SAC and the crprofile database was proposed to select ionic liquid solvents for the liquid-liquid extraction process. The mixture of ethanol-ethyl acetate was used to test the ionic liquid solvent selection method. Effective ionic liquid solvents were selected via such a method and some of them were verified by liquid-liquid equilibrium data of ternary system of ethanol-ethyl acetate-ionic liquid in literature, which indicated that the selection method of ionic liquid solvents was effective.关键词
离子液体/COSMO-SAC模型/无限稀释活度因子/萃取剂/液液平衡Key words
ionic liquids/COSMO-SAC model/infinite dilution activity coefficients/solvent/liquid-liquid equilibrium分类
化学化工引用本文复制引用
李瑞,崔现宝,吴添,冯天扬,张缨..基于COSMO-SAC模型的离子液体萃取剂的选择[J].化工学报,2013,64(2):452-469,18.
