Abstract

Statistical mechanical models of water and aqueous solvation

Ken Dill
University of California, San Francisco
Department of Pharmaceutical Chemistry

We have been interested in developing a statistical mechanical model that can account for the physical properties of water, in its pure state and as a solvent for non-polar solutes and ions. We use a simplified 2-dimensional model, called the Mercedes-Benz model because of its likeness to the MB logo, that we have studied in NPT Monte Carlo simulations, and for which we now have an analytical version. These models predict qualitatively the thermal and volumetric properties of water, including the principal
anomalies and water's phase diagram, and they give a basis for understanding solvation.