Isobaric phase equilibrium behavior and mechanism analysis for eliminating azeotropic phenomena of n-propanol and water with ionic liquids as entrainers

O system, with the reliability of the experimental results confirmed by the thermodynamic consistency test. Additionally, the vapor-liquid equilibrium (VLE) data were properly fitted through the nonrandom two-liquid (NRTL) model, and interaction parameters were derived that confirm that the three ILs break the azeotropy. Furthermore, through a series of quantum chemical (QC) studies, it was further confirmed at the theoretical level that the original hydrogen bonds (HB) are reorganized when ILs are used as entrainers. These results showed that the abilities of the three ILs to affect the azeotropy are in the order [N1111][Ac] > [EMMIM][Ac] > [BMMIM][Ac]. The experimental results are consistent with the predictions of the COSMO-RS model and QC calculations.