Liquid–Liquid Equilibrium Measurements and Interaction Explorations for Separation of Dimethyl Carbonate and Isopropyl Alcohol Using ChCl-Based Deep Eutectic Solvents,Industrial & Engineering Chemistry Research

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Liquid–Liquid Equilibrium Measurements and Interaction Explorations for Separation of Dimethyl Carbonate and Isopropyl Alcohol Using ChCl-Based Deep Eutectic Solvents
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2023-06-05 , DOI: 10.1021/acs.iecr.3c01045
Chao Sun _{1,

2} , Jiafu Xing ₁ , Yajuan Qu ₁ , Yanli Zhang ₁ , Peizhe Cui ₁ , Yinglong Wang ₁ , Jun Gao ₃

Affiliation

Deep eutectic solvents (DESs) were adopted to separate the azeotropes of dimethyl carbonate (DMC) and isopropyl alcohol (IPA). Liquid–liquid equilibrium (LLE) data plays a crucial role in designing the separation process. Three appropriate DESs (choline chloride (ChCl)-Urea, ChCl-Glycerol (Gly), ChCl-Ethylene glycol (EG)) were selected using the COMSO model. Then, the LLE data of DMC-IPA-(ChCl-Urea), DMC-IPA-(ChCl-EG), and DMC-IPA-(ChCl-Gly) were obtained through experiments at 298.15 K under 101.32 kPa, the binary interaction parameters were obtained by regressing the LLE data by the nonrandom two-liquid (NRTL) model, and the GUI-Matlab was adopted to verify the precision of the NRTL interaction parameters and the experimental data. Finally, the mechanism of formation of the combined structures (DES-IPA/DMC) was explored through ESP. To further explore the extraction capacities of the selected DESs, the extraction mechanism of three DESs was revealed. The interactions between DESs and IPA/DMC were explored through penetration distance and AIM analysis; the calculation results showed that (ChCl-EG) has the best extraction capacity, which is consistent with the experimental results. The results of experimental and theoretical calculations showed that the DES could effectively separate DMC and IPA.

中文翻译：

使用 ChCl 基低共熔溶剂分离碳酸二甲酯和异丙醇的液-液平衡测量和相互作用探索

采用低共熔溶剂 (DES) 分离碳酸二甲酯 (DMC) 和异丙醇 (IPA) 的共沸物。液液平衡 (LLE) 数据在设计分离过程中起着至关重要的作用。使用 COMSO 模型选择了三种合适的 DES（氯化胆碱 (ChCl)-尿素、ChCl-甘油 (Gly)、ChCl-乙二醇 (EG)）。然后，通过在 298.15 K 和 101.32 kPa 下的实验获得 DMC-IPA-(ChCl-Urea)、DMC-IPA-(ChCl-EG) 和 DMC-IPA-(ChCl-Gly) 的 LLE 数据，二元相互作用通过非随机双液（NRTL）模型对LLE数据进行回归得到参数，并采用GUI-Matlab验证NRTL相互作用参数与实验数据的精度。最后，通过ESP探索了组合结构（DES-IPA/DMC）的形成机制。为了进一步探索所选 DES 的提取能力，揭示了三种 DES 的提取机制。通过穿透距离和 AIM 分析探讨了 DES 与 IPA/DMC 之间的相互作用；计算结果表明(ChCl-EG)具有最好的提取能力，与实验结果一致。实验和理论计算结果表明，DES可以有效分离DMC和IPA。

更新日期：2023-06-05

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