Reprint of: Simulation based ionic liquid screening for benzene–cyclohexane extractive separation

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...

Full description

Saved in:
Bibliographic Details
Published in:Chemical engineering science 2014-08, Vol.115, p.186-194
Main Authors: Lyu, Zhaoxian, Zhou, Teng, Chen, Lifang, Ye, Yinmei, Sundmacher, Kai, Qi, Zhiwen
Format: Article
Language:English
Subjects:
Benzene–cyclohexane separation
COSMO-RS
Ionic liquid [C4mim][AlCl4]
Process simulation
Quantum chemical calculation
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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..[C4mim][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—[C4mim][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 [C4mim][AlCl4], high cyclohexane product purity (99.65wt%) 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 [C4mim][AlCl4] is a promising solvent for the extractive separation of benzene and cyclohexane. •[C4mim][AlCl4] is selected as proper solvent to separate benzene and cyclohexane.•COSMO-RS is applied to screen solvent from combinations of 12 cations and 22 anions.•Interaction between ionic liquids and benzene is investigated by DFT calculation.•Continuous extraction processes are simulated using [C4mim][AlCl4] and sulfolane as solvent.
ISSN:0009-2509
1873-4405
DOI:10.1016/j.ces.2014.05.032