Modeling of dielectric properties of complex fluids with an equation of state

Bjørn Maribo-Mogensen, Georgios M. Kontogeorgis, Kaj Thomsen

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Abstract

The static permittivity is a key property for describing solutions containing polar and hydrogen bonding compounds. However, the precise relationship between the molecular and dielectric properties is not well-established. Here we show that the relative permittivity at zero frequency (static permittivity) can be modeled simultaneously with thermodynamic properties. The static permittivity is calculated from an extension of the framework developed by Onsager, Kirkwood, and Fröhlich to associating mixtures. The thermodynamic properties are calculated from the cubic-plus-association (CPA) equation of state that includes the Wertheim association model as formulated in the statistical associating fluid theory (SAFT) to account for hydrogen bonding molecules. We show that, by using a simple description of the geometry of the association, we may calculate the Kirkwood g-factor as a function of the probability of hydrogen bond formation. The results show that it is possible to predict the static permittivity of complex mixtures over wide temperature and pressure ranges from simple extensions of well-established theories simultaneously with the calculation of thermodynamic properties. © 2013 American Chemical Society.
Original languageEnglish
JournalJournal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical
Volume117
Issue number12
Pages (from-to)3389-3397
ISSN1520-6106
DOIs
Publication statusPublished - 2013

Keywords

  • Equations of state
  • Hydrogen bonds
  • Thermodynamic properties
  • Permittivity

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