文献类型：期刊文献

英文题名：Toward Sustainable Separation of Complex Azeotropic Mixture Methanol-Ethanol-Tetrahydrofuran Based on the Ionic Liquids Screening, Global Optimization, and Mechanism Analysis

作者：Deng, Wei[1];Cui, Yan[2];Li, Shuai[2];Li, Yong[1];Yang, Ao[1,3];Gao, Tian[4];Kong, Zong Yang[5];Zhang, Jun[1];Li, Zhongmei[6];Du, Wenli[6];Shen, Weifeng[6,7];Lei, Zhigang[3]

机构：[1]Chongqing Univ Sci & Technol, Coll Safety Sci & Engn, Chongqing 401331, Peoples R China;[2]PetroChina Co Ltd, Petrochem Res Inst, Beijing 100195, Peoples R China;[3]Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China;[4]Chongqing Technol Transfer Res Inst Co Ltd, Chongqing 401331, Peoples R China;[5]Sunway Univ, Fac Engn & Technol, Sch Engn, Bandar Sunway 47500, Selangor, Malaysia;[6]East China Univ Sci & Technol, State Key Lab Ind Control Technol, Minist Educ, Shanghai 200237, Peoples R China;[7]Chongqing Univ, Sch Chem & Chem Engn, Chongqing 400044, Peoples R China

年份：2025

卷号：13

期号：40

起止页码：17037

外文期刊名：ACS SUSTAINABLE CHEMISTRY & ENGINEERING

收录：;EI(收录号：20254319352834);WOS:【SCI-EXPANDED(收录号:WOS:001587029600001)】；

基金：This work is supported by the National Natural Science Foundation of China (22308037), the Natural Science Foundation of Chongqing, China (Grant No. CSTB2025NSCQ-GPX0913), the Innovation Consortium Program of Petro China Petrochemical Research Institute and Beijing University of Chemical Technology (No. PRIKY2025139), and the Open Research Project of the State Key Laboratory of Industrial Control Technology, China (Grant No. ICT2024B01).

语种：英文

外文关键词：Quantum chemical calculation; Ionic liquids; Extractive distillation; COSMO-RS model; Ternaryazeotropic mixture

摘要：Ionic liquids (ILs) have long been recognized as highly effective solvents for azeotrope separation and have attracted significant research attention over the past two decades. In this study, environmentally friendly and efficient ILs were screened using the COSMO-RS model for the separation of the ternary azeotropic mixture methanol/ethanol/tetrahydrofuran. Among the 4557 ILs, the ethyltrimethylammonium 2,2-dichloroethoxide (i.e., [EtMe3N][DCE]) was identified as a promising solvent based on its selectivity, capacity, and compliance with thermodynamic constraints. To further optimize the process, the nondominated sorting genetic algorithm-II (NSGA-II) was applied. The resulting processes were systematically evaluated in terms of economic performance and environmental impact. The results demonstrated that using [EtMe3N][DCE] and a mixed solvent ([EtMe3N][DCE] + dimethyl sulfoxide (DMSO)) reduced economic costs by 30.65% and 19.37%, and environmental burdens by 42.50% and 33.13%, respectively, compared with the conventional DMSO-based process. In the LCA, environmental impacts were further reduced by 98.32% and 31.69%, respectively. To gain molecular-level insight, quantum chemical calculations were performed to elucidate the separation mechanism. The analysis revealed that ethanol exhibited the strongest interaction with ILs, followed by methanol, while tetrahydrofuran displayed the weakest affinity, consistent with the COSMO-RS predictions. Overall, this study establishes a systematic framework for screening sustainable ILs for the separation of ternary azeotropic systems.