As industrial development and the global economy grow rapidly, the consumption of resources and environmental pollution have increasingly intensified, making sustainable development an urgent necessity. This paper develops three types of low-toxicity, high-efficiency deep eutectic solvents (DESs) for the separation of isopropanol and cyclohexane. By screening and optimizing various hydrogen bond acceptors and donors, a variety of DES combinations were formed, and their performance was evaluated using the COSMO-RS model, thereby selecting solvents with significant separation effects. This study not only delved into the extraction mechanisms of these DESs through molecular dynamics simulations but also verified their practical application potential through liquid–liquid extraction experiments and quantum chemical analysis. Combining experimental data, the non-random two-liquid thermodynamic model was used to fit binary interaction parameters. An integrated liquid–liquid extraction-distillation process was established in Aspen V11, aimed at reducing the costs and harmful gas emissions of processes. Compared to conventional extractive distillation (ED) processes, this process saves nearly a quarter of the economic costs and reduces harmful gas emissions, demonstrating its tremendous potential for improving industrial production efficiency and promoting sustainable development.

中文翻译：

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绿色环保低共熔溶剂筛选及异丙醇与环己烷分离分子机理及工艺研究

随着工业发展和全球经济快速增长，资源消耗和环境污染日益加剧，可持续发展刻不容缓。本文开发了三种低毒、高效的低共熔溶剂（DES）用于异丙醇和环己烷的分离。通过筛选和优化各种氢键受体和供体，形成多种DES组合，并利用COSMO-RS模型对其性能进行评价，从而筛选出分离效果显着的溶剂。本研究不仅通过分子动力学模拟深入研究了这些DES的萃取机制，还通过液-液萃取实验和量子化学分析验证了它们的实际应用潜力。结合实验数据，采用非随机双液热力学模型拟合二元相互作用参数。 Aspen V11建立了液-液萃取-蒸馏一体化工艺，旨在降低工艺成本和有害气体排放。与传统萃取精馏（ED）工艺相比，该工艺可节省近四分之一的经济成本，并减少有害气体排放，展现出其在提高工业生产效率、促进可持续发展方面的巨大潜力。