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

•A systematic method screening ILs entrainers has been developed.•σ-profiles of widely used five cations and eight anions are first studied.•The selected ILs are further studied by the thermodynamic topological analysis.•Design and optimization of extractive distillation with the ILs are conducted.