化工学报Issue(2)：425-434,10.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
Functionalized ionic liquids based on [EMIM][OAC] for vapor-liquid phase equilibrium of acetonitrile and water by COSMO-RS method
摘要
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].关键词
离子液体/COSMO-RS/乙腈/水/汽液相平衡Key words
ionic liquid/COSMO-RS/acetonitrile/water/vapor-liquid equilibrium分类
化学化工引用本文复制引用
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,(2):425-434,10.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）。@@@@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) （2015CB251401）
