Site-renormalised molecular fluid theory: on the utility of a two-site model of water.
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.
Dyer
Kippi M
KM
Chemistry Department, University of Houston, Houston, TX 77004-5003, USA.
Perkyns
John S
JS
Stell
George
G
Pettitt
B Montgomery
BM