title: Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model.
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[triple bound] 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.
authors.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
authors.forename: Mohamed Kamel
authors.initials: MK
authors.lastname: Hadj-Kali
authors.forename: Vincent
authors.initials: V
authors.lastname: Gerbaud
authors.forename: Xavier
authors.initials: X
authors.lastname: Joulia
authors.forename: Corinne
authors.initials: C
authors.lastname: Lacaze-Dufaure
authors.forename: Claude
authors.initials: C
authors.lastname: Mijoule
authors.forename: Philippe
authors.initials: P
authors.lastname: Ungerer
mesh_terms: D016880:Anisotropy; D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D008970:Molecular Weight; D009010:Monte Carlo Method; D009570:Nitriles / Q000737:chemistry*; D055672:Static Electricity; D013816:Thermodynamics; D014835:Volatilization
chemical_list: D009570:Nitriles