Optimisation of the dynamical behaviour of the anisotropic united atom model of branched alkanes: Application to the molecular simulation of fuel gasoline

Molecular Simulation

Volumn 34, Issue 2, 2008, Pages 211-230

  Nieto Draghi, Carlos ^a   Bocahut, Anthony ^a   Creton, Benoit ^a   Have, Pascal ^a   Ghoufi, Aziz ^a   Wender, Aurelie ^a,b   Boutin, Anne ^b   Rousseau, Bernard ^b   Normand, Laurent ^a  

^a IFP ENERGIES NOUVELLES   (France)

^b Laboratoire de Chimie Physique   (France)

Author keywords

Anisotropic united atom; Branched alkanes; Fuel gasoline; Lumping methodology; Olefins; Shear viscosity; Transport properties

Indexed keywords

ANISOTROPY; AROMATIC HYDROCARBONS; ATOMIC PHYSICS; ATOMS; CHLORINE COMPOUNDS; GASOLINE; HYDROCARBONS; HYDRODYNAMICS; LIQUID FUELS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; OLEFINS; PETROLEUM PRODUCTS; SHEAR VISCOSITY; TORSIONAL STRESS; TRANSPORT PROPERTIES; VISCOMETERS; VISCOSITY;

ABSOLUTE AVERAGE DEVIATIONS; ANISOTROPIC UNITED ATOM; ANISOTROPIC UNITED ATOMS; BRANCHED ALKANES; DYNAMICAL BEHAVIOURS; EQUILIBRIUM PROPERTIES; EXPERIMENTAL DATA; FUEL GASOLINE; INTERMOLECULAR PARAMETERS; INTERMOLECULAR POTENTIALS; LONG CHAIN N-ALKANES; LUMPING METHODOLOGY; MOLECULAR SIMULATIONS; MONTE CARLO SIMULATION; MULTI-COMPONENT SYSTEMS; OPTIMISATION; REAL SYSTEMS; TRANSITION BARRIERS;

PARAFFINS;

EID: 46049120803     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020801993370     Document Type: Conference Paper

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