Abstract
Isobaric vapor-liquid equilibrium (VLE) data of the ternary system acetone + chloroform + 1,3-dimethylimidazolium dimethylphosphate ([MMIM][DMP]) or 1-ethyl-3-methylimidazolium diethylphosphate ([EMIM][DEP]) were obtained at 101.3 kPa. Results indicated that the addition of [MMIM][DMP] or [EMIM][DEP] could eliminate the azeotropic point of the binary system of acetone + chloroform when the mole fraction of ionic liquids (ILs) was above 0.15. Besides, the experimental data could be well correlated by the nonrandom two-liquid (NRTL) model. The structures as well as interactions between molecular solvents (acetone, chloroform) and the ion pairs ([MMIM][DMP], [EMIM][DEP]) were studied by quantum chemical calculations. The result indicated that the interaction energies (ΔE) follow the order of ΔE(acetone + [EMIM][DEP]) > ΔE(acetone + [MMIM][DMP]) > ΔE(chloroform + [EMIM][DEP]) ≈ ΔE(chloroform + [MMIM][DMP]), and chloroform had stronger affinity to ionic liquids than acetone.
Highlights
Acetone and chloroform are extremely important solvents in the chemical industry, especially in the medical field
In various techniques of separating the azeotropic system, extractive distillation is commonly used in industry and a suitable entrainer is crucial to the process of separation [2,3]
In order to check the reliability of the apparatus, the isobaric vapor-liquid equilibrium (VLE) data of acetone and chloroform
Summary
Acetone and chloroform are extremely important solvents in the chemical industry, especially in the medical field. It is difficult for conventional distillation to separate them because acetone and chloroform attract each other, forming hydrogen bonds and producing a maximum-boiling azeotrope [1]. In various techniques of separating the azeotropic system, extractive distillation is commonly used in industry and a suitable entrainer is crucial to the process of separation [2,3]. In this study, [MMIM][DMP] and [EMIM][DEP] were applied to separate acetone + chloroform binary azeotropic system as entrainers. In order to study the mechanism of ILs as entrainer, it is important to clarify the interactions between ILs and solvent molecules. Quantum chemical calculation is a means to study the interactions between ILs and solvent molecules [6,7,8]. After geometry optimization and frequency analysis calculations, the intermolecular energies were calculated with DFT, basis set superposition error (BSSE) correction, and zero-point energy (ZPE)
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