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, 1 (7). 571-580. ISSN 1610-2940
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(Document in English)
PDF (Author's version) - Requires a PDF viewer such as GSview, Xpdf or Adobe Acrobat Reader 380kB |
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 |
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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 - Toulouse INP (FRANCE) Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE) French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE) |
Laboratory name: | Laboratoire de Génie Chimique - LGC (Toulouse, France) - Procédés Systèmes Industriels (PSI) - Analyse fonctionnelle des Procédés Centre Interuniversitaire de Recherche et d'Ingénierie des Matériaux - CIRIMAT (Toulouse, France) |
Funders: | Bourse BDI Cnrs |
Statistics: | download |
Deposited On: | 23 Sep 2008 08:17 |
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