Design and optimization of the efficient extractive distillation process for separating the binary azeotropic mixture methanol-acetone based on the quantum chemistry and conceptual design

The contribution of this work is proposing a systematic approach to design an efficient extractive distillation (ED) process for separating binary azeotropic mixture, which including the study of sigma-profiles, the analysis of thermodynamic topology, and the investigation of economic validation. The separation of methanol-acetone azeotrope serves as the case study to demonstrate the effectiveness of the proposed method. Firstly, the sigma-profiles is employed to select appropriate candidates of ILs via the analysis of interaction between five cations and eight anions. Then, the feasibilities of two candidates ILs (i.e., 1-Methylimidazolium acetate ([MIM][OAc]) and 1-methylimidazolium 2-hydroxypropionate ([MIM][Hpr])) and DMSO are further studied by the thermodynamic topological analysis with residue curve maps and univolatility lines. Finally, the design and optimization of ED with the three potential entrainers are conducted to prove the validity of the proposed method. The results demonstrated that the ED process with [MIM][Hpr] is the most economical process compared with [MIM][OAc] and DMSO indicating that the proposed approach is appropriate for screening entrainer to separate such mixture. Moreover, the proposed comprehensive methodology in this work is a valuable protocol, which could be extended to separate other azeotropic systems by using an energy-saving ED process.