Monte Carlo simulation and renormalized perturbation theory study of the dielectric properties of mixtures of polarizable hard spheres and polarizable dipolar hard spheres

Attila Malasics, Dezsó Boda, Mónika Valiskó

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The dielectric properties of mixtures of polarizable hard spheres and polarizable dipolar hard spheres is studied using Monte Carlo simulations and a renormalized perturbation theory. The equation for the dielectric constant of pure polarizable dipolar fluids is extended to mixtures by replacing the mixture with a pure fluid using a mixing rule. We report results for the dielectric constant as a function of the mole fraction, the dipole moment of the polar component, and the molecular polarizabilities. As the polarizability of the dipolar component is increased, an abrupt increase in the dielectric constant appears that is not reproduced by the perturbation approach. This behaviour is caused by increasing correlations between dipoles that are studied by means of angular correlation functions and the various terms of the fluctuation of the total dipole moment as obtained from simulations.

Original languageEnglish
Pages (from-to)3821-3830
Number of pages10
JournalMolecular Physics
Volume104
Issue number22-24
DOIs
Publication statusPublished - Nov 1 2006

Keywords

  • Dielectric properties
  • Mixtures
  • Monte Carlo simulations
  • Polarizable dipolar hard spheres
  • Polarizable hard spheres
  • Renormalized perturbation theory

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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