Screening ionic liquids solvent for separation of oil and hydroxybenzene mixtures based on COSMO-RS model

被引：0

作者：

Liu Q. ^{[1
]}

Zhang X. ^{[1
]}

Li W. ^{[2
]}

机构：

[1] School of Chemical and Environmental Engineering, China University of Mining and Technology (Beijing), Beijing

[2] School of Chemical Engineering, Beijing Institute of Petro-chemical Technology, Beijing

来源：

Huagong Xuebao/CIESC Journal | 2018年 / 69卷 / 12期

关键词：

Activity coefficient; COSMO-RS model; Ionic liquids; Liquid-liquid phase equilibria; Phenolic compounds; Separation;

D O I：

10.11949/j.issn.0438-1157.20180621

中图分类号：

学科分类号：

摘要：

Phenolic compounds separation of low temperature coal tar (LTCT) is important for its effective utilization. Based on the COSMO-RS model, with m-cresol and cumene as model compounds, ionic liquids were used as extractants for the separation of the oil and phenol system. A σ-profile database including 27 anions and 48 cations were established by Turbomole, screening the 1296 ionic liquids by COSMOtherm, the influences of cations and anions on the separation of the m-cresol and cumene were investigated and some of them were verified by liquid-liquid equilibrium (LLE) data of ternary system, which indicated that the selection method of ionic liquid solvents was effective. The results show that the influences of the anions on the separation were more than those of the cations, some ionic liquids were effective on separation, which contained Cl-or CH3COO- in anions, because of the stronger hydrogen bond interaction between these ILs and m-cresol. The increase of length of alkyl chain and the number of side chains could improve the separation effectof ionic liquid to m-cresol. The liquid-liquid equilibrium data of ternary system of bmimOAc-m-cresol-cumene, bmimCl-m-cresol-cumene, emimOAc-m-cresol-cumene and TPAC-m-cresol-cumene by experiment show that the four kinds of ionic liquids had greater distribution coefficient and selectivity for m-cresol, and the order of extraction separation effect was: emimOAc>bmimOAc>TPAC>bmimCl, which is consistent with the results obtained by COSMO-RS simulation screening, indicating that the screening has high accuracy. © All Right Reserved.

引用

页码：5100 / 5111

页数：11

共 34 条

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