Efficient separation of diisopropyl ether and ethanol using green solvents: Thermodynamic analysis and process simulation.

• The first time to explore the effect of ILs and DESs in separating diisopropyl ether-ethanol azeotrope system. • Combined with molecular simulation, the mechanism of extraction and separation was clarified. • Designed the extraction and separation process of diisopropyl ether-ethanol-ILs for the first time. • For the extraction process, the impact on human health and the environment was evaluated using life cycle assessment. • Considering the high cost of ILs, recycling experiments are carried out. Ionic liquids (ILs) and deep eutectic solvents (DESs) were first proposed as green solvents to study and compare their azeotropic separation effects in diisopropyl ether (DIPE) and ethanol (EA). The COSMO-RS model was used to screen ILs/DESs, and the feasibility of the extractants were comprehensively analyzed in terms of viscosity, thermal stability, and toxicity. Experiments were carried out on selected ILs and DESs, and the results showed that the separation effect of ILs was significantly stronger than that of DESs. Quantum chemical calculations and molecular dynamics simulations were combined to comprehensively analyze and compare the microscopic mechanisms of extraction separation. Based on the experimental data, a DIPE-EA extraction-coupled separation process was designed. For the first time, life cycle analysis was used to comprehensively evaluate the impact of this process on human health and the environment from multiple perspectives, providing theoretical guidance for the separation of alcohol ethers in the industry. [ABSTRACT FROM AUTHOR]