Welcome to the web site for the research group of Professor William R. Smith

Our focus is the development and applications of molecular-level simulation technologies for the prediction of macroscopic thermodynamic and transport properties of matter. Emphasis is on the thermodynamics of fluids, both pure fluids and solutions. In the latter case, we are interested in the complete range of properties, with a focus on chemical potentials and chemical reaction and phase equilibria. We use classical force-field-based Molecular Dynamics (MD) and Monte Carlo (MC) methods, as appropriate for the problem at hand.

The graphic shows a snapshot of a simulation of an aqueous NaCl solution with the water molecules removed. Sodium iona(Na+) are blue and chlorine ions(Cl-) are green, and bonds indicate ion pairing. A salt crystal occupies a central portion of the simulation box.

Graduate student positions are available at either the Un. of Guelph or the Un. of Waterloo, subject to funding. Click here for information.
We are currently engaged in projects on the following topics, details of which are here.