基于COSMO-RS模型研究基团修饰[EMIM][OAC]的离子液体对乙腈-水汽液平衡的影响

doi:10.11949/j.issn.0438-1157.20151535

化工学报 ›› 2016, Vol. 67 ›› Issue (2): 425-434.DOI: 10.11949/j.issn.0438-1157.20151535

基于COSMO-RS模型研究基团修饰[EMIM][OAC]的离子液体对乙腈-水汽液平衡的影响

李婷婷, 杨青, 彭昌军, 刘洪来

华东理工大学化学系, 化学工程联合国家重点实验室, 上海 200237

收稿日期:2015-10-12 修回日期:2015-12-12 出版日期:2016-02-05 发布日期:2016-02-05
通讯作者: 彭昌军
基金资助:
国家重点基础研究发展计划项目(2015CB251401);国家自然科学基金项目(21136004,21276073);中央高校基本科研业务费资助项目(222201313001)。

Functionalized ionic liquids based on [EMIM][OAC] for vapor-liquid phase equilibrium of acetonitrile and water by COSMO-RS method

LI Tingting, YANG Qing, PENG Changjun, LIU Honglai

State Key Laboratory of Chemical Engineering, Department of Chemistry, East China University of Science and Technology, Shanghai 200237, China

Received:2015-10-12 Revised:2015-12-12 Online:2016-02-05 Published:2016-02-05
Supported by:
supported by the National Basic Research Program of China (2015CB251401), the National Natural Science Foundation of China (21136004, 21276073) and the Fundamental Research Funds for the Central Universities of China(222201313001).

摘要/Abstract

摘要：

以1-乙基-3-甲基咪唑醋酸盐([EMIM][OAC])为基准,通过分别在阴阳离子上修饰胺基(-NH₂)、羟基(-OH)、腈基(-CN)、卤素(Br、F)等,虚拟设计了15 种阳离子和21 种阴离子组成的离子液体(IL)。采用基于COSMO-RS 模型的COSMOthermX 软件计算了所设计的离子液体对乙腈-水混合物恒压汽液相平衡的影响,探索了修饰基团的种类、离子液体结构对乙腈相对挥发度的影响规律。研究发现,在阳离子碳链上修饰-NH₂,阴离子(醋酸根和丙酸根)羰基的邻碳上进行单一的-OH 修饰能促进乙腈与水的分离,且阳离子修饰的-NH₂ 数越多,促进分离的效果越明显,其他嫁接方式未取得好的分离效果。虚拟设计的两种阳离子(1-胺乙基-3-甲基咪唑、2,2,2-三胺乙基-3-甲基咪唑)与3 种阴离子(羟基乙酸、2-羟基丙酸、2-羟基-3-胺基丙酸)组合的离子液体分离效果明显比[EMIM][OAC]好。

关键词: 离子液体, COSMO-RS, 乙腈, 水, 汽液相平衡

Abstract:

Based on 1-ethyl-3-methylimidazolium acetate ([EMIM][OAC]), ionic liquids composed by 15 cations and 21 anions were designed by modifying [OAC] and [EMIM] with different groups, including amine (-NH₂), hydroxy (-OH), nitrile (-CN), halogen (Br, F) and so on. The effect of the designed ionic liquids on the vapor-liquid phase equilibrium of acetonitrile and water mixtures was predicted by COSMOthermX based on COSMO-RS model. The influence of group type and IL structure on relative volatility of acetonitrile was also investigated. The results showed that the ILs carrying -NH₂ in cation or carrying -OH in anion can promote the separation of acetonitrile from water and the separation effect becomes more obvious with increasing number of-NH₂ group. The ionic liquids composed by 2 cations (1-(2-aminoethyl)-3-methylimidazolium, 2,2,2-triaminoethyl-3-methylimidazolium) and 3 anions (hydroxyacetic acid, 2-hydroxypropanoic acid, 2-hydro-3-aminopropanoic acid) had better performance in separation water from acetonitrile than [EMIM][OAC].

Key words: ionic liquid, COSMO-RS, acetonitrile, water, vapor-liquid equilibrium

中图分类号:

TQ013.1

李婷婷, 杨青, 彭昌军, 刘洪来. 基于COSMO-RS模型研究基团修饰[EMIM][OAC]的离子液体对乙腈-水汽液平衡的影响[J]. 化工学报, 2016, 67(2): 425-434.

LI Tingting, YANG Qing, PENG Changjun, LIU Honglai. Functionalized ionic liquids based on [EMIM][OAC] for vapor-liquid phase equilibrium of acetonitrile and water by COSMO-RS method[J]. CIESC Journal, 2016, 67(2): 425-434.

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基于COSMO-RS模型研究基团修饰[EMIM][OAC]的离子液体对乙腈-水汽液平衡的影响

Functionalized ionic liquids based on [EMIM][OAC] for vapor-liquid phase equilibrium of acetonitrile and water by COSMO-RS method

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