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Updated: Jun 18, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Site-renormalised molecular fluid theory: on the utility of a two-site model of water
Kippi M Dyer1, John S Perkyns, George Stell
1Chemistry Department, University of Houston, Houston, TX 77004-5003, USA.
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.
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