Dielectric behavior for saline solutions from renormalized diagrammatically proper interaction site model theory

Kippi M. Dyer, John S. Perkyns, Bernard Pettitt

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

We consider the dielectric response of angularly dependent site-site theories for models of aqueous saline solutions. We find that we can use relatively low order approximations of the angularly dependent correlation functions with correct long ranged behavior to obtain good estimates of the dielectric constant for three site water models and simple 1-1 salts. We find that the solution thermodynamics results for this level of theory, as measured by the Kirkwood G integrals and the excess chemical potentials, are in good quantitative agreement with simulation even when the details of the short ranged structure is not as accurately determined. We find that the dielectric constant predictions of both the pure fluid and the salt-water mixtures are similarly predictive, in comparison to both simulation and experiment.

Original languageEnglish (US)
Article number414006
JournalJournal of Physics Condensed Matter
Volume28
Issue number41
DOIs
StatePublished - Aug 22 2016

Fingerprint

Sodium Chloride
Permittivity
permittivity
salts
Saline water
Chemical potential
water
simulation
Salts
interactions
Thermodynamics
aqueous solutions
thermodynamics
Fluids
Water
fluids
estimates
predictions
approximation
Experiments

Keywords

  • integral equations
  • liquid state
  • polar fluids

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Dielectric behavior for saline solutions from renormalized diagrammatically proper interaction site model theory. / Dyer, Kippi M.; Perkyns, John S.; Pettitt, Bernard.

In: Journal of Physics Condensed Matter, Vol. 28, No. 41, 414006, 22.08.2016.

Research output: Contribution to journalArticle

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