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.
- design of improved solvents for carbon sequestration
- aqueous electrolyte solutions, including predictions of chemical potentials, activity coefficients, and solubility
- simulation of adiabatic and other energy-conserving processes, with applications to refrigeration working fluid design and optimization