William R. Smith

My research group develops and applies of molecular-level simulation algorithms for the prediction of macroscopic thermodynamic and transport properties of matter. This work combines computer simulation and mathematical modeling of phenomena in physics, chemistry, biology and chemical engineering. Our research exploits the connections among statistical mechanics, quantum mechanics, and macroscopic thermodynamics. Learn more at The Smith Research Group.

I supervise graduate students in the Biophysics and in the Mathematics and Statistics 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 funded by an Alliance Grant from the Natural Sciences and Engineering Research Council of Canada, aimed at discovering new solvents for CO2 capture by means of molecular simulation.  Our partners are Delta CleanTech and Natural Resources Canada.

Interests

• Carbon capture by molecular-based modeling 
• Statistical mechanics and classical thermodynamics of electrolyte solutions
• Molecular simulation of chemically reacting systems
• Molecular-based design of environmentally benign refrigerants

Recent Student Projects/Theses

Meghana Munipalle, MSc. Un. of Guelph Biophysics, 2022

A New Molecular Simulation Algorithm to Calculate Vapour-Liquid Equilibrium and Its Applications

Javad Noroozi, PhD, Un. of Waterloo Chemical Engineering, 2021

Design of Improved Carbon Capture Solvents Using Molecular Simulation

Hamdah Tahir, MSc, Un. of Guelph Mathematics and Statistics 2021

A New Algorithm to Establish Conservation of Mass from a Chemical Reaction Matrix

Leann Tran, MSc, Un. of Guelph Biophysics, 2021

Molecular Simulation of Vapour-Liquid-Equilibrium Involving Chemically Reacting Species

Braden Kelly, PhD, Un. of Guelph Biophysics, 2020

Development of Improved Molecular Simulation Methodologies for Free Energy Calculations and Chemical Reaction Equilibria, and Application to CO2 Reactive Absorption

Nayyereh Hatefi, MSc, Un. of Guelph Biophysics, 2019

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

Ryan Wilkins, MSc, Un. of Guelph Biophysics, 2019

Accurate and Precise Molecular Simulation Algorithms for Standard State Chemical Potentials and Activity Coefficients in Henry-Law Models of Electrolyte Solutions

Education

• BASc (Engineering Science) University of Toronto
• MASc (Chemical Engineering) University of Toronto
• MSc (Applied Mathematics) University of Waterloo
• PhD (Applied Mathematics) University of Waterloo

Other Designations

• Registered Professional Engineer in the Province of Ontario
• Adjunct Professor, Dept. of Chemical Engineering, University of Waterloo