### 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 language | English |
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Pages (from-to) | 3821-3830 |

Number of pages | 10 |

Journal | Molecular Physics |

Volume | 104 |

Issue number | 22-24 |

DOIs | |

Publication status | Published - Nov 2006 |

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### Keywords

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

### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*Molecular Physics*,

*104*(22-24), 3821-3830. https://doi.org/10.1080/00268970601104822

**Monte Carlo simulation and renormalized perturbation theory study of the dielectric properties of mixtures of polarizable hard spheres and polarizable dipolar hard spheres.** / Malasics, Attila; Boda, D.; Valiskó, Mónika.

Research output: Contribution to journal › Article

*Molecular Physics*, vol. 104, no. 22-24, pp. 3821-3830. https://doi.org/10.1080/00268970601104822

}

TY - JOUR

T1 - Monte Carlo simulation and renormalized perturbation theory study of the dielectric properties of mixtures of polarizable hard spheres and polarizable dipolar hard spheres

AU - Malasics, Attila

AU - Boda, D.

AU - Valiskó, Mónika

PY - 2006/11

Y1 - 2006/11

N2 - 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.

AB - 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.

KW - Dielectric properties

KW - Mixtures

KW - Monte Carlo simulations

KW - Polarizable dipolar hard spheres

KW - Polarizable hard spheres

KW - Renormalized perturbation theory

UR - http://www.scopus.com/inward/record.url?scp=34547766489&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34547766489&partnerID=8YFLogxK

U2 - 10.1080/00268970601104822

DO - 10.1080/00268970601104822

M3 - Article

AN - SCOPUS:34547766489

VL - 104

SP - 3821

EP - 3830

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 22-24

ER -