Optimisation of the dynamical behaviour of the Anisotropic United Atom Model of branched alkanes. Application to the molecular simulation of fuel gasoline - Archive ouverte HAL
Article Dans Une Revue Molecular Simulation Année : 2008

Optimisation of the dynamical behaviour of the Anisotropic United Atom Model of branched alkanes. Application to the molecular simulation of fuel gasoline

Anthony Bocahut
  • Fonction : Auteur
  • PersonId : 878613
Benoît Creton
  • Fonction : Auteur
  • PersonId : 878614
Pascal Have
  • Fonction : Auteur
  • PersonId : 878615
Aziz Ghoufi
Aurélie Wender
  • Fonction : Auteur
  • PersonId : 878616
Boutin Anne
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  • PersonId : 845514
Bernard Rousseau
Laurent Nomand
  • Fonction : Auteur
  • PersonId : 878617

Résumé

In the present work we have optimised the dynamical behaviour of the anisotropic united atom (AUA) intermolecular potential for branched alkanes developed by Bourasseau et al. [Bourasseau, E.; Ungerer, P.; Boutin, A.; Fuchs, A. H. 2002. Mol. Sim., 28, 317], by a modification of the energetic barrier of the torsion potential. The new potential (AUA(4m)) preserves all the intermolecular parameters and only explores an increment in the trans-gauche and gauche+-gauche- transition barrier of the torsion potential. This modification better reproduce transport properties like the shear viscosity, keeping the accuracy achieved in the original work for equilibrium properties. An extensive investigation of the shear viscosity of 12 different types of branched alkanes in a wide range of pressures and temperatures, shows that the AUA(4m) improves the accuracy of the original AUA4, reducing the absolute average deviation from 24% to 15%. In addition, molecular simulation results of the shear viscosity of olefins reveal that the original AUA potential is accurate enough to reproduce the experimental data with less than 12% of deviation. Finally, we present a consistent lumping methodology to perform molecular simulations on complex multi-component systems such as fuel gasoline by representing the real system by a simplified mixture with only tenths of species

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Chimie
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Dates et versions

hal-00515029 , version 1 (04-09-2010)

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Carlos Nieto-Draghi, Anthony Bocahut, Benoît Creton, Pascal Have, Aziz Ghoufi, et al.. Optimisation of the dynamical behaviour of the Anisotropic United Atom Model of branched alkanes. Application to the molecular simulation of fuel gasoline. Molecular Simulation, 2008, 34 (02), pp.211-230. ⟨10.1080/08927020801993370⟩. ⟨hal-00515029⟩

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