This website describes the research of the group of Professor William R. Smith, of the Department of Mathematics and Statistics at the University of Guelph and the Chemical Engineering Department at the University of Waterloo. His research involves the development of molecular-based simulation methodology to predict the properties of fluids and their applications. This focusses on the integration of the molecular-based methods with macroscopic thermodynamics, typically involving chemical reaction equilibria of the systems involved.
A current major target is the discovery of new solvents for post-combustion CO2 capture, funded by a 5-year $1.86M Alliance grant from the Natural Sciences and Engineering Research Council of Canada,. This involves the prediction of the CO2 solubility and speciation in a complex electrolyte solvent as a function of the CO2 flue gas concentration.