Molecular simulation study of dielectric constants of pure fluids and mixtures

The static dielectric constant of fluids is studied with molecular models from the literature. The employed molecular models were developed using only vapor-liquid equilibrium data. No information on the dielectric properties was used, so that the simulation results are predictions. A wide range of different fluids, from slightly to strongly polar, is investigated. Most of the studied models underestimate the dielectric constant, which can be explained by the way the models were developed. For the pure fluids dimethyl ether and acetone, the temperature and pressure dependence of the dielectric constant are also studied. A good agreement with experimental data is found. Additionally, binary mixtures are investigated. Thereby, the validity of several mixing rules for the dielectric constant is assessed. (C) 2019 Elsevier B.V. All rights reserved.