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.

BASc (Engineering Science) University of Toronto, 1965

MASc (Chemical Engineering) University of Toronto, 1966

MSc (Applied Mathematics) University of Waterloo, 1967

PhD (Applied Mathematics) University of Waterloo, 1969.

Adjunct Professor, Department of Chemistry, University of Guelph

Adjunct Professor, Department of Chemical Engineering, University of Waterloo

Registered Professional Engineer in the Province of Ontario

  1. William R. Smith, Jan Jirsák, Ivo Nezbeda and Weikai Qi, "Molecular simulation of caloric properties of fluids modelled by force fields with intramolecular contributions: Application to heat capacities", J. Chem. Phys., 147, 034508 (2017).
  2. Allan M. M. Leal*, Dmitrii A. Kulik, William R. Smith and Martin O. Saar, “An overview of computational methods for chemical equilibrium and kinetic calculations for geochemical and reactive transport modeling”, Pure Appl. Chem., 89(5), 597–643 (2017).
  3. I. Nezbeda, F. Moučka and W.R. Smith, "Recent progress in molecular simulation of aqueous electrolytes:Force fields, chemical potentials and solubility (Invited Review)", Molec. Phys., 114, 1665-1690 (2016).
  4. B.D. Kelly, W.R. Smith and D. Henderson, "Analytical representation of the density derivative of the Percus-Yevick hard-sphere radial distribution function", Molec. Phys., 114, 2446-2450 (2016).
  5. W.R. Smith, F. Moučka and I. Nezbeda, "Osmotic pressure of aqueous electrolyte solutions via molecular simulations of chemical potentials: Application to NaCl", Fluid Phase Equilib., 407, 76-83 (2016).
  6. F. Moučka, I. Nezbeda and W.R. Smith, "Chemical potentials, activity coefficients, and solubility in aqueous NaCl Solutions: Prediction by polarizable force fields", J Chem. Theory. Comput., 11(4), 1756-64 (2015).
  7. I. Nezbeda, J. Jirsák, F. Moučka and W.R. Smith, "Application of molecular simulations: Insight into liquid bridging and jetting phenomena", Cond. Matter Phys., 18(1), 13602:1-10, (2015).
  8. M. Skvorova and W.R. Smith, "Molecular-level simulation of bubble and dew points of fluid mixtures and application to refrigerant cycle design", Int. J. Refrigeration, 42, 1-7 (2014).
  9. S. Figueroa-Gerstenmaier, M. Lísal, I. Nezbeda, W.R. Smith and V.M. Trejos, "Prediction of isoenthalps, Joule-Thomson coefficients and Joule-Thomson inversion curves of refrigerants by molecular simulation", Fluid Phase Equilib., 375, 143-151 (2014).
  10. W.R. Smith, S. Figueroa-Gerstenmaier and M. Skvorova, "Molecular simulation for thermodynamic properties and process modeling of refrigerants", J. Chem. & Eng. Data, 59(10), 3258-3271 (2014).
  11. F. Moučka, I. Nezbeda and W.R. Smith, "Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations", J. Chem. Phys., 138(15), 154102 (2013).
  12. F. Moučka, I. Nezbeda and W.R. Smith, "Computationally efficient Monte Carlo simulations for polarisable models: multi-particle move method for water and aqueous electrolytes", Molec. Simulation, 39(14-15), 1125-1134 (2013).
  13. F. Moučka, I. Nezbeda and W.R. Smith, "Molecular simulation of aqueous electrolytes: water chemical potential results and Gibbs-Duhem equation consistency tests", J. Chem. Phys., 139(12), 124505 (2013).
  14. F. Moučka, I. Nezbeda and W.R. Smith, "Molecular force field development for aqueous electrolytes: 1. Incorporating appropriate experimental data and the inadequacy of simple electrolyte force fields based on Lennard-Jones and point charge interactions with Lorentz-Berthelot Rules", J Chem. Theory. Comput., 9(11), 5076-85 (2013).
  15. M. Skvorová, W.R. Smith and I. Nezbeda, "Molecular-level simulation of dew-points of fluid mixtures and application to refrigerant cycle design", Proc. Fourth IIR Conf. on Thermophysical Properties and Transfer Processes of Refrigerants, Delft, the Netherlands, 16-19 June 2013, Paper TP-045.