William R. Smith

University Professor Emeritus, Mathematics
Phone number: 
519-824-4120 x53119
MacNaughton 433c

My focus is the development and applications of molecular-level simulation algorithms for the prediction of macroscopic thermodynamic and transport properties of matter. This combines computer simulation and mathematical modeling of phenomena in physics, chemistry, biology and chemical engineering.

I supervise students in the Biophysics, Mathematics and Statistics, and Chemistry graduate programs at the University of Guelph, and in the Chemical Engineering program at the University of Waterloo.

I am currently the Principal Investigator on a major research project aimed at discovering new solvents for CO2 capture by means of molecular simulation, in collaboration with colleagues at Blaise Pascal University in Clermont-Ferrand, France.

  • Accurate Calculation of Hydration Free Energies of Candidate Solvents for Carbon Capture

            Ryan Wilkins, Master of Science, 2019       

  • Ideal-Gas Thermochemical Property Calculations for Alkanolamine and Other Species Important in Carbon Capture

            Nayyereh Hatefi, Master of Science, 2019

  • Computationally Efficient Molecular Simulation of Reaction Equilibria

            Dr. Weikai Qi, Postdoctoral Fellow, 2016-2018


BASc (Engineering Science) University of Toronto

MASc (Chemical Engineering) University of Toronto

MSc (Applied Mathematics) University of Waterloo

PhD (Applied Mathematics) University of Waterloo

Registered Professional Engineer in the Province of Ontario

Adjunct Professor, Dept. of Chemical Engineering, University of Waterloo