Optimized intermolecular potential for aromatic hydrocarbons based on Anisotropic United Atoms. 2. alkylbenzenes and styrene
Article Abstract:
An optimization is performed for the parameters of an Anisotropic United Atoms (AUA) intermolecular potential for thermodynamic prediction using both Gibbs ensemble and NPT Monte Carlo simulations. Although the proposed AUA model is found to be very simple, as it does not include any electrostatic charges, it accounts fairly well for the influence of the alkyl substituents over a large range of temperature and carbon number.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Optimized intermolecular potential for aromatic hydrocarbons based on anisotropic united atoms. III. Polyaromatic and naphthenoaromatic hydrocarbons
Article Abstract:
A new anistropic united atoms intermolecular potential parameter set is proposed for the carbon force centers connecting the aromatic rings of polyaromatic hydrocarbons to predict thermodynamic properties using both the Gibbs ensemble and NPT Monte Carlo simulations. Vaporization enthalpy, liquid density, and normal boiling temperature are reproduced with good accuracy.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Optimized intermolecular potential for aromatic hydrocarbons based on Anisotropic United Atoms. 1. Benzene
Article Abstract:
An optimization is performed for the parameters of an Anisotropic United Atoms intermolecular potential for benzene for thermodynamic property prediction using Gibbs Ensemble and NPT Monte Carlo simulations. The new model provides a good representation of the liquid structure, as revealed by the carbon-carbon radial distribution function.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
User Contributions:
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