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

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.

Keywords:

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

Acknowledgement

The authors acknowledge the support of the Hungarian National Research Fund (OTKA T 038239).