Computer-Aided Screening of Ionic Liquids As Entrainers for Separating Methyl Acetate and Methanol via Extractive Distillation,Industrial & Engineering Chemistry Research

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Computer-Aided Screening of Ionic Liquids As Entrainers for Separating Methyl Acetate and Methanol via Extractive Distillation
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2018-07-18 , DOI: 10.1021/acs.iecr.8b01355
Zhaoyou Zhu ₁ , Xueli Geng ₁ , Wei He ₁ , Chao Chen ₁ , Yinglong Wang ₁ , Jun Gao ₂

Affiliation

In the production of poly(vinyl alcohol), the raw materials methyl acetate (MeOAc) and methanol (MeOH) exist as a homogeneous azeotropic mixture. Twenty-five kinds of ionic liquids, composed of five types of cations and five types of anions, were studied using the COSMO-SAC method. The σ-profile data for each component and the selectivity at infinite dilution (S^∞) were calculated and analyzed, respectively. 1-Hexyl-3-methylimidazolium chloride ([HMIM][Cl]) and 1-butyl-3-methylimidazolium chloride ([BMIM][Cl]) were selected as suitable entrainers based on the COSMO-SAC method. The binary interaction parameters of the NRTL model of the MeOAc/ionic liquid and MeOH/ionic liquid systems were regressed. The conceptual design for the separation of MeOAc and MeOH using ionic liquids as entrainers was investigated. The comparison of two processes using two entrainers was carried out from an economic perspective. The total annual cost (TAC) of the process using [HMIM][Cl] as an entrainer can be reduced by 16.5% compared with that of the process using [BMIM][Cl]. The results indicated that the COSMO-SAC method is feasible for screening ionic liquids as optimal entrainers. This work could provide theoretical instruction for further industrial applications using ionic liquids as solvents via COSMO-SAC computer-aided screening.

中文翻译：

离子液体作为夹带剂的计算机辅助筛选，用于通过萃取蒸馏分离乙酸甲酯和甲醇

在聚乙烯醇的生产中，乙酸甲酯（MeOAc）和甲醇（MeOH）的原料以均相的共沸混合物形式存在。使用COSMO-SAC方法研究了由五种阳离子和五种阴离子组成的25种离子液体。每个组件和在无限稀释的选择性σ-简档数据（小号^∞）分别进行了计算和分析。基于COSMO-SAC方法，选择1-己基-3-甲基咪唑氯化物（[HMIM] [Cl]）和1-丁基-3-甲基咪唑氯化物（[BMIM] [Cl]）作为合适的夹带剂。回归了MeOAc /离子液体和MeOH /离子液体系统的NRTL模型的二元相互作用参数。研究了使用离子液体作为夹带剂分离MeOAc和MeOH的概念设计。从经济角度对使用两种夹带剂的两种方法进行了比较。与使用[BMIM] [Cl]的工艺相比，使用[HMIM] [Cl]作为夹带剂的工艺的总年度成本（TAC）可以降低16.5％。结果表明，COSMO-SAC方法对于筛选离子液体作为最佳夹带剂是可行的。

更新日期：2018-07-19

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