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Received December 1, 2016
Accepted March 26, 2017
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Isobaric vapor-liquid equilibrium of 2-propanone+2-butanol system at 101.325 kPa: Experimental and molecular dynamics simulation
Department of Chemical Engineering, Politeknik Negeri Malang, Jl. Soekarno Hatta No. 9, Malang 65141, Indonesia 1Department of Chemical Engineering, Faculty of Engineering, Universitas Negeri Semarang, Kampus Sekaran, Gunungpati, Semarang 50229, Indonesia 2Department of Chemical and Environmental Engineering, Faculty of Engineering, University of Nottingham Malaysia Campus, Jalan Broga, Semenyih, 43500 Selangor Darul Ehsan, Malaysia
Korean Journal of Chemical Engineering, July 2017, 34(7), 2011-2018(8), 10.1007/s11814-017-0089-y
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Abstract
Isobaric vapor-liquid equilibrium (VLE) data for binary mixtures of 2-propanone+2-butanol have been measured at 101.325 kPa. The measurements were in a modified recirculating type of Othmer equilibrium still. All the data passed the thermodynamics consistency test and no azeotropic behavior was exhibited. The experimental VLE data were correlated with the Wilson, non-random two-liquid (NRTL) and universal quasi-chemical (UNIQUAC) activity coefficient models. The correlation results showed that the experimental data were well correlated with those models. The experimental data also showed slight deviations from the predicted results using UNIFAC and modified UNIFAC (Dortmund) models. To gain more insight into the nature of interactions between 2-propanone molecule and alcohol, we analyzed the hydrogen-bonds, the electrostatic (Coulomb) interactions, and the van der Waals (Lennard- Jones) interaction energies extracted from MD simulations. In addition, the structural property of liquid phase was characterized through radial distribution function (RDF) to establish favorable interactions between 2-propanone and 2-butanol in the mixture.
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