Simulation-aided Correlations for the Dielectric Constant of H2S, SO2, and SF6

Published

August 16, 2017

Author(s)

Allan H. Harvey, Raymond D. Mountain

Abstract

A new method is developed for correlating the static dielectric constant of polar fluids over wide ranges of conditions where few experimental data exist. Molecular dynamics simulations are used to establish the temperature and density dependence of the Kirkwood g-factor, and also the functional form for the increase of the effective dipole moment with density. Most parameters in the model are obtained entirely from simulation; a single proportionality constant is adjusted to obtain agreement with the limited experimental data. The method is applied for hydrogen sulfide (H2S) and sulfur dioxide (SO2), both of which are important in geochemistry but have only a few dielectric data available for the liquid near atmospheric pressure. The resulting correlations agree reasonably well with the available liquid data, obey necessary physical boundary conditions at low density and high temperature, and interpolate in density and temperature in a physically reasonable manner. In addition, we present a more conventional correlation for the dielectric constant of sulfur hexafluoride, SF6, where more data are available.

Citation

International Journal of Thermophysics

Volume

38

Issue

10

Pub Type

Journals

Download Paper

https://doi.org/10.1007/s10765-017-2279-6

Keywords

dielectric constant, hydrogen sulfide, molecular dynamics, relative permittivity, sulfur dioxide, sulfur hexafluoride

Citation

Harvey, A. and Mountain, R. (2017), Simulation-aided Correlations for the Dielectric Constant of H2S, SO2, and SF6, International Journal of Thermophysics, [online], https://doi.org/10.1007/s10765-017-2279-6 (Accessed September 11, 2024)