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

doi:10.1080/00268970902845313

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 journal › Article › peer-review

35 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 language	English (US)
Pages (from-to)	423-431
Number of pages	9
Journal	Molecular Physics
Volume	107
Issue number	4-6
DOIs	https://doi.org/10.1080/00268970902845313
State	Published - Feb 2009
Externally published	Yes

Keywords

Integral equations
Ionic solutions
Water

ASJC Scopus subject areas

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1080/00268970902845313

Cite this

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

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.",

keywords = "Integral equations, Ionic solutions, Water",

author = "Dyer, \{Kippi M.\} and Perkyns, \{John S.\} and George Stell and \{Montgomery Pettitt\}, B.",

note = "Funding Information: The authors gratefully acknowledge the several agencies responsible for support of this work. K.M.D., J.S.P, and B.M.P. acknowledge the support of the Robert A. Welch Foundation (E1028) and the N.I.H. (GM037657). G.S. acknowledges the support of the Division of Chemical Sciences, Office of Basic Energy Sciences, Office of Energy Research, US Department of Energy.",

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T2 - On the utility of a two-site model of water

AU - Dyer, Kippi M.

AU - Perkyns, John S.

AU - Stell, George

AU - Montgomery Pettitt, B.

N1 - Funding Information: The authors gratefully acknowledge the several agencies responsible for support of this work. K.M.D., J.S.P, and B.M.P. acknowledge the support of the Robert A. Welch Foundation (E1028) and the N.I.H. (GM037657). G.S. acknowledges the support of the Division of Chemical Sciences, Office of Basic Energy Sciences, Office of Energy Research, US Department of Energy.

PY - 2009/2

Y1 - 2009/2

N2 - 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.

AB - 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.

KW - Integral equations

KW - Ionic solutions

KW - Water

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ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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