文献类型：期刊文献

英文题名：Simulation based ionic liquid screening for benzene-cyclohexane extractive separation

作者：Lyu, Zhaoxian[1];Zhou, Teng[2];Chen, Lifang[1];Ye, Yinmei[1];Sundmacher, Kai[2,3];Qi, Zhiwen[1]

机构：[1]E China Univ Sci & Technol, Max Planck Partner Grp, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]Max Planck Inst Dynam Complex Tech Syst, D-39106 Magdeburg, Germany;[3]Otto Von Guericke Univ, D-39106 Magdeburg, Germany

年份：2014

卷号：113

起止页码：45

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20141817664406);WOS:【SCI-EXPANDED(收录号:WOS:000335916600005)】；

基金：The authors gratefully acknowledge the support from the Max Planck Society in the framework of the Max Planck Partner Group program, the Specialized Research Fund for the Doctoral Program of Higher Education (SRFDP 20120074110008), 863 Program 2012AA061601, Fundamental Research Funds for the Central Universities of China, and 111 Project (B08021).

语种：英文

外文关键词：Ionic liquid[C(4)mim][AlCl4]; Benzene-cyclohexane separation; COSMO-RS; Quantum chemical calculation; Process simulation

摘要：In order to screen ionic liquids (IL) as suitable solvents for the separation of benzene and cyclohexane, the extraction efficiency of ILs (12 cations and 22 anions) was estimated based on COSMO-RS predictions of infinite dilution activity coefficients of benzene and cyclohexane in different ILs..[C(4)mim][AlCl4] was found to be the most promising solvent. To provide deep insight on how the IL structure influences the extraction efficiency, molecular interactions between IL ions and benzene were determined from DFT calculations. Moreover, liquid-liquid equilibrium data of the ternary system benzene-cyclohexane[ C(4)mim][AlCl4] were experimentally determined and used to fit parameters of the NRTL activity coefficient model. Based on the NRTL model the continuous extraction process was simulated and compared with a reference process using sulfolane as solvent. For the extraction process using[C(4)mim] [AlCl4], high cyclohexane product purity (99.65 wt%) and high benzene recovery efficiency (98.03%) can be reached with at much lower energy consumption and higher product yield compared to conventional extraction solvents. In conclusion, the ionic liquid [C(4)mim][AlCl4] is a promising solvent for the extractive separation of benzene and cyclohexane. (C) 2014 Elsevier Ltd. All rights reserved.