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Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model

Hadj-Kali, Mohamed and Gerbaud, Vincent and Joulia, Xavier and Lacaze-Dufaure, Corinne and Mijoule, Claude and Ungerer, Philippe Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model. (2008) Journal of Molecular Modeling, vol. 1 (n° 7). pp. 571-580. ISSN 1610-2940

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Official URL: http://dx.doi.org/10.1007/s00894-008-0301-4

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.

Item Type:Article
Additional Information:Thanks to Springer editor. The definitive version is available at http://www.springerlink.com The original PDF of the article can be found at Journal of Molecular Modeling website : http://www.springerlink.com/content/100529/?p=b79e539801bd40acb31d3e9ff90d1c0e&pi=0
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > IFP Energies Nouvelles - IFPEN (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - INPT
Université de Toulouse > Université Paul Sabatier-Toulouse III - UPS
French research institutions > Centre National de la Recherche Scientifique - CNRS
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Deposited By:Vincent GERBAUD

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