文献类型：期刊文献

英文题名：Enhancing aromatics extraction by double salt ionic liquids: Rational screening-validation and mechanistic insights

作者：Xie, Kunchi[1];Chen, Jiahui[1];Cheng, Jie[1];Wang, Ruizhuang[1];Cheng, Hongye[1];Qi, Zhiwen[1,3];Zhu, Kake[1];Song, Zhen[1,2,3]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, Shanghai, Peoples R China;[2]East China Univ Sci & Technol, Engn Res Ctr Resource Utilizat Carbon Containing W, Minist Educ, Shanghai, Peoples R China;[3]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, 130 Meilong Rd, Shanghai 200237, Peoples R China

年份：2024

卷号：70

期号：2

外文期刊名：AICHE JOURNAL

收录：;EI(收录号：20234715073941);WOS:【SCI-EXPANDED(收录号:WOS:001103750400001)】；

基金：This research is supported by the National Natural Science Foundation of China (NSFC) under the grants of 22208098, 22278134, and 21CAA01709.

语种：英文

外文关键词：aromatics extraction; double salt ionic liquids; LLE experiment; mechanistic analysis; solvent screening-validation

摘要：Despite offering remarkable advantages as solvents, double salt ionic liquids (DSILs) have been scarcely studied for extractive dearomatization from hydrocarbons as well as many other applications, thus urging a theoretical guidance method. In this work, a systematic framework combining the rational screening validation and mechanistic analysis is proposed for tailoring DSILs for the o-xylene/n-octane separation. From an initial pool of commercially available ionic liquids (ILs), key thermodynamic properties of paired DSILs are predicted by COSMO-RS while their important physical properties are estimated from those of corresponding parent ILs (retrieved from experimental database or predicted by a deep learning model). Promising DSILs are tested by liquid-liquid equilibrium experiments, wherein the effect of ion ratio is also evaluated. The mechanism underlying the tunability of DSIL thermodynamic properties is disclosed by quantum chemistry calculation and molecular dynamics simulation. This work can be a valuable reference for guiding the design of DSILs for diverse applications.