The effective separation of ethyl tert-butyl ether (ETBE) and ethanol (EtOH) azeotropes during the production of gasoline additive ETBE has far-reaching significance for resource recovery and sustainable development. This work first proposed using green and sustainable deep eutectic solvents (DESs) to separate ETBE-EtOH efficiently. As an analog of ionic liquids, DESs are environmentally friendly, low-cost, and biodegradable. Based on a method combining quantum chemical calculation, molecular dynamics simulation, and toxicity analysis, the separation performance and mechanism of candidate DESs were explored, and DESs with better separation effects were preliminarily screened out. Using an improved Rose vapor–liquid equilibrium (VLE) reactor, a VLE experiment was carried out on the screened entrainers and the EtOH and ETBE azeotropic system. The experimental results showed that the prepared choline chloride-propylene glycol can achieve better azeotropic separation. This study provides theoretical guidance for the solvent screening of DESs in the extractive distillation separation by combining molecular simulation with experiments.

中文翻译：

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基于分子模拟的深共熔溶剂分离乙醇-乙基叔丁基醚的实验及机理研究


汽油添加剂ETBE在生产过程中有效分离乙基叔丁基醚（ETBE）和乙醇（EtOH）共沸物，对资源回收和可持续发展具有深远的意义。这项工作首先提出了使用绿色和可持续的深共熔溶剂 （DES） 来有效分离 ETBE-EtOH。作为离子液体的类似物，DES 环保、低成本且可生物降解。基于量子化学计算、分子动力学模拟和毒性分析相结合的方法，探究候选 DESs 的分离性能和机理，初步筛选出分离效果较好的 DES。使用改进的 Rose 气液平衡 （VLE） 反应器，对筛选的夹带剂以及 EtOH 和 ETBE 共沸系统进行了 VLE 实验。实验结果表明，制备的氯化胆碱-丙二醇可以实现较好的共沸分离。本研究将分子模拟与实验相结合，为萃取精馏分离中 DESs 的溶剂筛选提供了理论指导。