Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model |
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Authors: | Mohamed Kamel Hadj-Kali Vincent Gerbaud Xavier Joulia Corinne Lacaze-Dufaure Claude Mijoule Philippe Ungerer |
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Affiliation: | Université de Toulouse, Laboratoire de Génie Chimique, UMR 5503 CNRS-UPS-INPT, BP 1301, 5 Rue Paulin Talabot, 31106, Toulouse Cedex 1, France. Mohamed.HadjKali@ensiacet.fr |
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Abstract: | An extension of the anisotropic united atoms intermolecular potential model is proposed for nitriles. The electrostatic part of the intermolecular potential is calculated using atomic charges obtained by a simple Mulliken population analysis. The repulsion-dispersion interaction parameters for methyl and methylene groups are taken from transferable AUA4 literature parameters [Ungerer et al., J. Chem. Phys., 2000, 112, 5499]. Non-bonding Lennard-Jones intermolecular potential parameters are regressed for the carbon and nitrogen atoms of the nitrile group (–C≡N) from experimental vapor-liquid equilibrium data of acetonitrile. Gibbs Ensemble Monte Carlo simulations and experimental data agreement is very good for acetonitrile, and better than previous molecular potential proposed by Hloucha et al. [J. Chem. Phys., 2000, 113, 5401]. The transferability of the resulting potential is then successfully tested, without any further readjustment, to predict vapor-liquid phase equilibrium of propionitrile and n-butyronitrile. Figure Saturated vapour pressure of nitriles calculated in this work by molecular simulation compared to experimental data: a) for acetonitrile and b) for both propionitrile and butyronitrile |
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Keywords: | Anisotropic united atoms model Gibbs Ensemble Monte Carlo Method Molecular simulation Nitriles Vapor-liquid equilibrium |
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