Anisotropic united atom model including the electrostatic interactions of benzene

Patrick Alain Bonnaud, Carlos Nieto-Draghi, Philippe Ungerer

Research output: Contribution to journalArticlepeer-review

39 Citations (Scopus)

Abstract

An optimization including electrostatic interactions has been performed for the parameters of an anisotropic united atoms intermolecular potential for benzene for thermodynamic and transport property prediction using Gibbs ensemble, isothermal-isobaric (NPT) Monte Carlo, and molecular dynamic simulations. The optimization procedure is based on the minimization of a dimensionless error criterion incorporating various thermodynamic data (saturation pressure, vaporization enthalpy, and liquid density) at ambient conditions and at 350 and 450 K. A comprehensive comparison of the new model is given with other intermolecular potentials taken from the literature. Overall thermodynamic, structural, reorientational, and translational dynamic properties of our optimized model are in very good agreement with experimental data. The new model also provides a good representation of the liquid structure, as revealed by three-dimensional spatial density functions and carbon-carbon radial distribution function. Shear viscosity variations with temperature and pressure are very well reproduced, revealing a significant improvement with respect to nonpolar models.

Original languageEnglish
Pages (from-to)3730-3741
Number of pages12
JournalJournal of Physical Chemistry B
Volume111
Issue number14
DOIs
Publication statusPublished - 2007 Apr 12

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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