基于COSMO-RS方法筛选离子液体分离乙酸异丙酯-异丙醇共沸物系

doi:10.3969/j.issn.2095-2198.2023.01.002

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摘要

采用基于COSMO-RS模型的COSMOthermX软件，以离子液体的选择性和黏度为指标，计算和分析18种阳离子与22种阴离子组成的396种离子液体对乙酸异丙酯-异丙醇共沸物系的分离效果.结果表明：以［Ac］^-为阴离子的离子液体对乙酸异丙酯-异丙醇混合物的分离效果较优；以咪唑为阳离子的离子液体兼具较高的选择性和较低的黏度两方面优势.综合而言，［HMIM］［Ac］对乙酸异丙酯-异丙醇共沸物系具有优异的分离性能.通过组分与［HMIM］［Ac］的混合焓以及约化密度梯度方法对［HMIM］［Ac］的分离性能进行了机理解释.

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乙酸异丙酯异丙醇离子液体 COSMO-RS模型约化密度梯度

Abstract:

The application of different ionic liquids(ILs) in the separation of isopropyl acetate-isopropanol azeotropic mixture was investigated using the COSMO thermX software based on the COSMO-RS model.The effect of 396 ionic liquids composed of 18 cations and 22 anions on the separation of isopropyl acetate-isopropanol azeotrope was calculated and analyzed with the selectivity and viscosity of these ILs as indicators.The result indicated that ILs with［Ac］- anion had superior separation performance on isopropyl acetate isopropanol mixture.For cations，imidazolium-based ionic liquids exhibited higher selectivity and lower viscosity.Thus，1-hexyl-3-methylimidazolium acetate［HMIM］［Ac］ was selected as a preferred entrainer to the separation of isopropyl acetate-isopropanol azeotropic system.Finally，the excess enthalpy of component with［HMIM］［Ac］ and reduced density gradient method was performed to explore the separation mechanism of［HMIM］［Ac］.

Key words: isopropyl acetate')" href="#">

isopropyl acetate isopropanol ionic liquid COSMO-RS model reduced density gradient

出版日期: 2023-02-27 发布日期: 2024-06-06 整期出版日期: 2023-02-27

ZTFLH:

TQ013.1

基金资助:

国家自然科学基金项目（21978173）

引用本文:

陈俊, 张志刚, 陆睿哲, 陈金玲, 王成昊, 张亲亲.

基于COSMO-RS方法筛选离子液体分离乙酸异丙酯-异丙醇共沸物系 [J]. 沈阳化工大学学报, 2023, 37(1): 8-15.
CHEN Jun, ZHANG Zhigang, LU Ruizhe, CHEN Jinling, WANG Chenghao, ZHANG Qinqin.

Screening of Ionic Liquid for Separation of Isopropyl Acetate and Isopropanol Azeotropic Mixture Based on COSMO-RS Model . Journal of Shenyang University of Chemical Technology, 2023, 37(1): 8-15.

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https://xuebao.syuct.edu.cn/CN/10.3969/j.issn.2095-2198.2023.01.002 或 https://xuebao.syuct.edu.cn/CN/Y2023/V37/I1/8

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