Site-renormalised molecular fluid theory: On the utility of a two-site model of water

Kippi M. Dyer, John S. Perkyns, George Stell, B. Montgomery Pettitt

Research output: Contribution to journalArticle

24 Scopus citations

Abstract

We propose a simple, two-site model of water, using the familiar three-site Simple Point Charge (SPC) model as a guide. We briefly examine the resulting dielectric and solvation properties of the bulk fluid, both pure and in a three component mixture of apolar or ionic simple fluid solutes, using integral equation methods. The results confirm a practical utility of this simplified model, and the essential predictive properties of the site-renormalised molecular fluid theory.

Original languageEnglish (US)
Pages (from-to)423-431
Number of pages9
JournalMolecular Physics
Volume107
Issue number4-6
DOIs
StatePublished - Feb 1 2009

Keywords

  • Integral equations
  • Ionic solutions
  • Water

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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