| 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 |
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| 引用本文： | 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. |
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| 作者姓名： | 李婷婷 杨青 彭昌军 刘洪来 |
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| 作者单位： | 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 |
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| 基金项目： | 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)。 |
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| 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。
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| 关 键 词： | 离子液体 COSMO-RS 乙腈 水 汽液相平衡 |
| 收稿时间： | 2015-10-12 |
| 修稿时间： | 2015-12-12 |
Functionalized ionic liquids based on [EMIM][OAC] for vapor-liquid phase equilibrium of acetonitrile and water by COSMO-RS method |
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| 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].Journal of Chemical Industry and Engineering(China),2016,67(2):425-434. |
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| Authors: | LI Tingting YANG Qing PENG Changjun LIU Honglai |
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| Affiliation: | State Key Laboratory of Chemical Engineering, Department of Chemistry, East China University of Science and Technology, Shanghai 200237, China |
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| 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]. |
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| Keywords: | ionic liquid COSMO-RS acetonitrile water vapor-liquid equilibrium |
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