Site-renormalised molecular fluid theory

On the utility of a two-site model of water

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

Research output: Contribution to journalArticle

23 Citations (Scopus)

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 2009
Externally publishedYes

Fingerprint

Economics
Fluids
Water
fluids
water
Solvation
Integral equations
solvation
integral equations
dielectric properties
solutes

Keywords

  • Integral equations
  • Ionic solutions
  • Water

ASJC Scopus subject areas

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

Cite this

Site-renormalised molecular fluid theory : On the utility of a two-site model of water. / Dyer, Kippi M.; Perkyns, John S.; Stell, George; Pettitt, Bernard.

In: Molecular Physics, Vol. 107, No. 4-6, 02.2009, p. 423-431.

Research output: Contribution to journalArticle

Dyer, Kippi M. ; Perkyns, John S. ; Stell, George ; Pettitt, Bernard. / Site-renormalised molecular fluid theory : On the utility of a two-site model of water. In: Molecular Physics. 2009 ; Vol. 107, No. 4-6. pp. 423-431.
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