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

doi:10.11949/j.issn.0438-1157.20151535

您当前的位置：

首页 >

文章列表页 >

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

更新时间：2025-12-10

- Functionalized ionic liquids based on [EMIM][OAC] for vapor-liquid phase equilibrium of acetonitrile and water by COSMO-RS method
- CIESC Journal Issue 2, Pages: 425-434(2016)
- 作者机构：
  
  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
- 作者简介：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20151535
  CLC： Q013.1
- Online First：05 February 2016，
  
  Published：05 February 2016
- 稿件说明：
移动端阅览
LI Tingting, YANG Qing, PENG Changjun, et al. Functionalized ionic liquids based on [EMIM][OAC] for vapor-liquid phase equilibrium of acetonitrile and water by COSMO-RS method[J]. CIESC Journal, 2016, (2): 425-434.
DOI：

LI Tingting, YANG Qing, PENG Changjun, et al. Functionalized ionic liquids based on [EMIM][OAC] for vapor-liquid phase equilibrium of acetonitrile and water by COSMO-RS method[J]. CIESC Journal, 2016, (2): 425-434. DOI： 10.11949/j.issn.0438-1157.20151535.

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

2-三胺乙基-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。

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-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].

关键词

Keywords

references

Views

231

下载量

CSCD

Alert me when the article has been cited

提交

Tools

Publicity Resources

Screening of ionic liquids for separation of ethyl acetate-acetonitrile azeotrope based on COSMO-RS

Understanding dissolution behavior of 2,6-dimethoxyphenol in 1-butyl-3-methylimidazolium tetrafluoroborate aqueous solutions by infrared spectroscopy

Isobaric vapor-liquid equilibrium for system of acetonitrile-n-propanol system containing ionic liquids

Vapor-liquid equilibrium of aqueous solution of 1-aminopropyl-3-methy-limidazolium bromide

Physics-guided cascade prediction of CO₂ solubility in ionic liquids for extrapolation to unseen ionic structures

Related Author

Zhigang ZHANG

Debiao ZHANG

Qinqin ZHANG

Tao ZHANG

Ru YANG

Wenxiu LI

ZHAO Deyang

WEI Ligang

Related Institution

School of Chemical Engineering, Shenyang University of Chemical Technology

School of Light Industry and Chemical Engineering, Dilian Polytechnic University

Liaoning Provincial Key Laboratory of Chemical Separation Technology, College of Chemical Engineering, Shenyang University of Chemical Technology

School of Engineering, Sun Yat-Sen University

College of Petrochemical Engineering, Lanzhou University of Technology

⁰