化工学报2019，Vol.70Issue(1)：146-153,8.DOI:10.11949/j.issn.0438⁃1157.20180911
基于COSMO-RS方法筛选离子液体分离乙酸乙酯-乙腈共沸物
Screening of ionic liquids for separation of ethyl acetate-acetonitrile azeotrope based on COSMO-RS
摘要
Abstract
The application of different ionic liquids in the separation of acetate-acetonitrile azeotrope was investigated by COSMO-RS method. The accuracy of COSMO-thermX prediction of ionic liquid separation was verified by comparison between predicted and experimental values. The selectivity (based on acetonitrile) of 221 ionic liquids composed of 17 cations and 13 anions and the effect of ionic liquids on the relative volatility of ethyl acetate to acetonitrile near azeotropic point were calculated and analyzed. It was found that the ionic liquids containing [OAc]- and [Cl]- had a better promoting effect on the separation of ethyl acetate - acetonitrile mixture, while the difference in the promoting effect of cations on the separation of ethyl acetate-acetonitrile mixture was small. The effect of anions [OAc]-and [Cl]-on azeotrope was further studied by applying the surface charge density distribution (σ-profile), revealing that the order of influence of the anions [OAc]-and [Cl]-on the separation of ethyl acetate-acetonitrile was [OAc]->[Cl]-. The comprehensive prediction results show that ionic liquid [BMIM][OAc] is expected to be used as a highly efficient extractant in the separation of ethyl acetate-acetonitrile mixture.关键词
乙酸乙酯/乙腈/离子液体/COSMO-RS模型/选择性Key words
ethylacetate/acetonitrile/ionic liquid/COSMO-RS model/selectivity分类
化学化工引用本文复制引用
张志刚,张德彪,张亲亲,张弢,杨茹,李文秀..基于COSMO-RS方法筛选离子液体分离乙酸乙酯-乙腈共沸物[J].化工学报,2019,70(1):146-153,8.基金项目
国家自然科学基金项目(21076126,21576166) （21076126,21576166）
辽宁省教育厅一般项目(L2016015). （L2016015）
