Calculation of the orientational linear and nonlinear correlation factors of polar liquids from the rotational Dean-Kawasaki equation

P M Déjardin; Y Cornaton; P Ghesquière; C Caliot; R Brouzet

doi:10.1063/1.5010295

Calculation of the orientational linear and nonlinear correlation factors of polar liquids from the rotational Dean-Kawasaki equation

J Chem Phys. 2018 Jan 28;148(4):044504. doi: 10.1063/1.5010295.

Authors

P M Déjardin¹, Y Cornaton¹, P Ghesquière¹, C Caliot², R Brouzet¹

Affiliations

¹ Laboratoire de Mathématiques et Physique, Université de Perpignan Via Domitia, 52, Avenue Paul Alduy, F-66860 Perpignan Cedex, France.
² Laboratoire Procédés, Matériaux et Energie Solaire, PROMES-CNRS, 7 Rue du Four Solaire, F-66120 Font-Romeu-Odeillo-Via, France.

PMID: 29390828
DOI: 10.1063/1.5010295

Abstract

A calculation of the Kirkwood and Piekara-Kielich correlation factors of polar liquids is presented using the forced rotational diffusion theory of Cugliandolo et al. [Phys. Rev. E 91, 032139 (2015)]. These correlation factors are obtained as a function of density and temperature. Our results compare reasonably well with the experimental temperature dependence of the linear dielectric constant of some simple polar liquids across a wide temperature range. A comparison of our results for the linear dielectric constant and the Kirkwood correlation factor with relevant numerical simulations of liquid water and methanol is given.