Molecular interaction mechanism in the separation of a binary azeotropic system by extractive distillation with ionic liquid

Ionic liquids (ILs) have shown excellent performance in the separation of binary azeotropes through extractive distillation [1]. But role ionic liquid azeotropic system is not well understood. In this paper, COSMO-RS model was applied to screen an appropriate IL separate azeotrope ethyl acetate (EA) and ethanol 1-octyl-3-methylimidazolium tetrafluoroborate ([OMIM][BF4]) selected. The Quantum Mechanics (QM) calculations molecular dynamics (MD) simulation are performed study interactions between solvent molecules [OMIM][BF4], order investigate mechanism at level. nature studied reduced density gradient (RDG) function quantum theory Atom Molecule (QTAIM). Hydrogen bonds van der Waals key complexes. results MD simulations indicate that introduction ILs has a prominent effect on interaction molecules, especially reducing number hydrogen among molecules. radial distribution (RDF) reveals cation will increase while concentration increases. This paper provides important information for understanding system, which valuable development new entrainers.