基于COSMO-RS方法筛选离子液体分离乙酸乙酯-乙腈共沸物

张志刚; 张德彪; 张亲亲; 张弢; 杨茹; 李文秀

doi:10.11949/j.issn.0438-1157.20180911

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基于COSMO-RS方法筛选离子液体分离乙酸乙酯-乙腈共沸物

分离工程 | 更新时间：2020-06-24

- 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
- 化工学报 2019年70卷第1期页码：146-153
- 作者机构：
  
  沈阳化工大学化学工程学院，辽宁沈阳 110142
- 作者简介：
  
  张志刚（1968—），男，博士，教授，zhzhgang@126.com
  张亲亲（1988—），女，博士，讲师，zhangshoudao@126.com
- 基金信息：
  
  国家自然科学基金项目(21076126;21576166);辽宁省教育厅一般项目(L2016015)
- DOI：10.11949/j.issn.0438-1157.20180911
  中图分类号： TQ 013.1
- 收稿：2018-08-13，
  
  修回：2018-10-15，
  
  纸质出版：2019-01-05
- 稿件说明：
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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

ZHANG Zhigang, ZHANG Debiao, ZHANG Qinqin, ZHANG Tao, YANG Ru, LI Wenxiu. Screening of ionic liquids for separation of ethyl acetate-acetonitrile azeotrope based on COSMO-RS[J]. CIESC Journal, 2019, 70(1): 146-153
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 DOI： 10.11949/j.issn.0438-1157.20180911.

ZHANG Zhigang, ZHANG Debiao, ZHANG Qinqin, ZHANG Tao, YANG Ru, LI Wenxiu. Screening of ionic liquids for separation of ethyl acetate-acetonitrile azeotrope based on COSMO-RS[J]. CIESC Journal, 2019, 70(1): 146-153 DOI： 10.11949/j.issn.0438-1157.20180911.

摘要

采用COSMO-RS方法探究了不同离子液体在分离乙酸乙酯-乙腈共沸物系中的应用；通过预测值与实验值的对比，验证了COSMO-

therm

X预测离子液体分离效果的准确性。离子液体的选择性和不同离子液体对乙酸乙酯-乙腈近沸点处相对挥发度的影响为指标，计算和分析了17种阳离子和13种阴离子组成的221种离子液体对乙酸乙酯-乙腈共沸物系的分离效果的影响规律。结果表明，含有[OAc]

－

和[Cl]

－

的离子液体对于乙酸乙酯-乙腈混合物的分离具有更好的促进效果，而阳离子的变化对于乙酸乙酯-乙腈混合物分离的促进效果差异较小。应用表面电荷密度分布（

-profile）进一步研究了阴离子[OAc]

－

和[Cl]

－

对共沸物的影响，研究发现，阴离子[OAc]

－

和[Cl]

－

对乙酸乙酯-乙腈的分离效果影响顺序为[OAc]

－

[Cl]

－

；综合筛选结果，得出离子液体[BMIM][OAc]

有望在乙酸乙酯-乙腈共沸混合物分离过程中成为一种高效的萃取剂。

Abstract

The application of different ionic liquids in the separation of acetate-acetonitrile azeotrope was investigated by COSMO-RS method. The accuracy of COSMO-

therm

X 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 (

-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

Keywords

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