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
• water
• ionic solutions

Acknowledgements

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.