使用基于氯化胆碱的深共晶溶剂的苯和醇的二元共沸混合物的液-液平衡,Journal of Chemical & Engineering Data

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使用基于氯化胆碱的深共晶溶剂的苯和醇的二元共沸混合物的液-液平衡
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2018-02-01 00:00:00 , DOI: 10.1021/acs.jced.7b00829
Irfan Wazeer ₁ , Hanee F. Hizaddin _{2,

3} , Lahssen El Blidi ₁ , Emad Ali ₁ , Mohd. Ali Hashim _{2,

3} , Mohamed K. Hadj-Kali ₁

Affiliation

在这项研究中，COSMO-RS方法用于定性和定量筛选五种基于氯化胆碱的深共熔溶剂（DES），以分离苯与甲醇或乙醇之间形成的共沸二元化合物。计算无限稀释时的活度系数，以评估每个DES的容量，选择性和性能指标。还通过解释每个成分的σ分布和σ电位来分析不同物种之间的相互作用。然后，选择了三个DES进行实验验证。它们是通过将氯化胆碱与乙二醇，乙酰丙酸和1,2-丙二醇混合而制得的。用氯化胆碱/乙二醇DES（摩尔比为1：4）可获得最佳的分配比和选择性。使用NRTL模型成功关联了实验联系线。不管所研究的系统如何，在提余相中均未发现DES，这意味着交叉污染极小。最后，进行了2D NMR分析，研究了醇的提取机理及其对DES结构的影响。该分析表明，当醇浓度超过40mol％时，DES的氢键断裂，使得仅出现一个相，因此分离变得不切实际。

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Liquid–Liquid Equilibria for Binary Azeotrope Mixtures of Benzene and Alcohols Using Choline Chloride-Based Deep Eutectic Solvents

In this study, the COSMO-RS approach was used to qualitatively and quantitatively screen five choline chloride-based deep eutectic solvents (DESs) to separate the azeotropic binary formed between benzene and either methanol or ethanol. The activity coefficient at infinite dilution was calculated to evaluate the capacity, selectivity, and performance index of each DES. The interactions between the different species were also analyzed by interpreting the σ-profile and σ-potential of each component. Then, three DESs were selected for experimental validation. They were prepared by combining choline chloride with ethylene glycol, levulinic acid, and 1,2-propanediol. The best performance in terms of distribution ratio and selectivity was achieved with choline chloride/ethylene glycol DES with 1:4 molar ratio. The experimental tie-lines were successfully correlated using the NRTL model. Regardless of the system investigated, no DES was found in the raffinate phase, implying minimal cross-contamination. Finally, 2D NMR analysis was conducted to study the extraction mechanism of alcohol and its effect on the DES structure. This analysis revealed that, when the alcohol concentration exceeds 40 mol %, the DES’ hydrogen bonds are broken such that only one phase occurs and thus the separation becomes impractical.

更新日期：2018-02-01

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