文献类型：期刊文献

中文题名：A systematic COSMO-RS study on mutual solubility of ionic liquids and C6-hydrocarbons

作者：Chuxin Qi[1];Zhen Song[1];Hongye Cheng[1];Lifang Chen[1];Zhiwen Qi[1]

机构：[1]State Key Laboratory of Chemical Engineering,School of Chemical Engineering,East China University of Science and Technology,130 Meilong Road,Shanghai,200237,China

年份：2024

卷号：5

期号：1

起止页码：97

中文期刊名：Green Chemical Engineering

外文期刊名：绿色化学工程（英文）

收录：Scopus;CSCD:【CSCD2023_2024】；

基金：The financial support from the National Natural Science Foundation of China(22278134)

语种：英文

中文关键词：C6-hydrocarbons;Ionic liquids;Mutual solubility;COSMO-RS;Structural effect analysis

摘要：When considering the usage of ionic liquids(ILs)for reactions and separations involving non-polar or weak-polar hydrocarbons,the knowledge of the mutual solubility behaviors of ILs and hydrocarbons is of the utmost importance.In this work,taking four typical C6-hydrocarbons namely benzene,cyclohexene,cyclohexane,and hexane as representatives,the mutual solubility of ILs and non-polar or weak-polar hydrocarbons are systematically studied based on the COSMO-RS model.The reliability of COSMO-RS for these systems is first evaluated by comparing experimental and predicted hydrocarbon-in-IL activity coefficient at infinite dilution and binary/ternary liquid-liquid equilibria of related systems.Then,the mutual solubility of the four hydrocarbons and13,650 ILs(composed by 210 cations and 65 anions)are predicted.The effect of different IL structural characteristics including alkyl chain length,cation family/symmetry/functional group,and anion on the IL-hydrocarbon mutual solubility behaviors are further analyzed by the analyses of interaction energy and screen charge distribution.The mutual solubility databases and the structural effects identified thereon could provide useful guidance for IL selection in related applications.