Publications

    Journal Articles

  • J. Noroozi and W. R. Smith, ``Accurately Predicting CO2 Reactive Absorption Properties in Aqueous Alkanolamine Solutions by Molecular Simulation Requiring No Solvent Experimental Data", .J. Chem. & Eng. Res.,  accepted September 14 (2020). 10.1021/acs.iecr.0c03738

  • B. Kelly and W.R. Smith, "A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using  Fixed-Charge Force Fields: Alchemically Polarized Charges", ACS Omega, 5, 17170-17181 (2020). 10.1021/acs.omega.0c01148

  • B. Kelly and W.R. Smith, "`Alchemical hydration free-energy calculations using molecular dynamics with explicit polarization and induced polarity decoupling: an OTFP approach",J. Chem. Theory Comput., 16(2), 1146-1161 (2020). 10.1021/acs.jctc.9b01139

  • J. Noroozi and W. R. Smith, "Prediction of Alkanolamine pKValues by Combined Molecular Dynamics Free Energy Simulations and ab initio calculations", J. Chem. &  Eng. Data, 65, 1358-1368 (2020). DOI:10.1021/acs.jced.9b00927

  • J. Noroozi and W. R. Smith, “An Efficient Molecular Simulation Methodology for Chemical Reaction Equilibria In Electrolyte Solutions: Application to CO2 Reactive Absorption”,J. Phys. Chem. A, 123(18), 4074-4086 (2019) DOI:10.1021/acs.jpca.9b00302

  • W.R. Smith and W. Qi, “Molecular Simulation of Chemical Reaction Equilibrium by Computationally Efficient Free Energy Minimization", ACS Central Sci. 4(9), 1185-1193 (2018) DOI:10.1021/acscentsci.8b00361

  • B. Kelly and W. R. Smith, “Molecular Simulation of Chemical Reaction Equilibria by Kinetic Monte Carlo", Molec. Phys., (2018) DOI:10.1080/00268976.2018.1552027

  • W. R. Smith,  J. Jirsak, I. Nezbeda and W. Qi, Molecular Simulation of Caloric Properties of Fluids Modelled by Force Fields with Intramolecular Contributions: Application to Heat Capacities, J. Chem. Phys., 147(3), 034508 (2017) DOI:/10.1063/1.4993572

  • W. R. Smith, ``Improved Solvents for CO2 Capture by Molecular Simulation Methodology", in Carbon Dioxide Capture and Acid Gas Injection, ed. Y. Wu, J. J. Carroll and W. Zhu, Ch. 8, Scrivener, Beverly MA, (2017) DOI:10.1002/9781118938706.ch8

    Conference Presentations

  • W.R. Smith, J. Noroozi and B. Kelly, "Recent Progress in Molecular Simulation of Chemical Reaction Equilibrium and Applications to CO2 Reactive Absorption", European Molecular Liquids Group, Kutna Hora, Czech Republic, 9-13 Sept. 2019.

  • W.R. Smith, J. Noroozi and B. Kelly, "Computationally Efficient Molecular Simulation of Chemical Reaction Equilibrium and its Application to CO2 Reactive Absorption", Thermodynamics2019, Punta Umbria, Spain, 26-28 June 2019

  • W.R. Smith, J. Noroozi and B. Kelly, "Computationally Efficient Molecular Simulation of Chemical Reaction Equilibrium and its Application to CO2 Reactive Absorption", 102nd Canadian Chemistry Conference and Exhibition, Quebec City QC, 02-07 June 2019.

  • Javad Noroozi and W.R. Smith, "Computationally Efficient Molecular Simulation of CO2 Reactive Absorption Applied to the MEA-H2O-CO2 System" (poster), 102nd Canadian Chemistry Conference and Exhibition, Quebec City QC, 02-07 June 2019.

  • B. Kelly and W.R. Smith, "On-the-fly Incorporation of Polarizability During Molecular Dynamics Alchemical Free Energy Simulations: A Hybrid MD-QM/MM Approach" (poster) , 102nd Canadian Chemistry Conference and Exhibition, Quebec City QC, 02-07 June 2019.

  • W.R. Smith, "Free Energy Minimization Strategies For Molecular-Based Chemical Reaction Equilibrium Simulation", International Conference on Properties and Phase Equilibria for Product and Process Design,  Vancouver BC, 12-16 May 2019.

  • R. Wilkins and W.R. Smith, “Molecular Simulation of Standard State Chemical Potentials and Activity Coefficients of Aqueous Electrolyte Solutions”, 68th Can. Chem. Eng. Conference, Toronto ON, 28--31 Oct. 2018.

  • J. Noroozi and W.R. Smith, “Molecular Simulation of pK Values and CO2 Reactive Absorption Prediction”, 68th Can. Chem. Eng. Conference, Toronto ON, 28--31 Oct. 2018.

  • N. Hatefi and W.R. Smith, “Ideal Gas Properties for Species Involved in CO2 Reactive Absorption”, 68th Can. Chem. Eng. Conference, Toronto ON, 28--31 Oct. 2018.

  • W.R. Smith and W. Qi, “Molecular--Based Simulation of Chemical Reaction Equilibria by Computationally Efficient Free Energy Minimization”, 68th Can. Chem. Eng. Conference, Toronto ON, 28--31 Oct. 2018.

  • W.R. Smith, “Molecular Simulation of Chemical Reaction Equilibria by Computationally Efficient Free Energy Minimization and its Applications” (invited), European Society for Applied Thermodynamics (ESAT), Prague, Czech Republic, 10--13 June 2018.

  • J. Noroozi and W.R. Smith, “A New Chemical Reaction Equilibrium Algorithm and its Molecular--Based Implementation for CO2 Reactive Absorption”, Acid Gas Injection Symposium VII, Calgary, AB, 22--25 May 2018.

  • W. Qi and W.R. Smith, “Macroscopically Inspired Rapid Molecular Simulation of CO2 Reactive Absorption”, 67th Can. Chem. Eng. Conference, Edmonton AB, 22--25 Oct. 2017.

  • B. Kelly and W.R. Smith, “Molecular-based Chemical Reaction Equilibrium Calculation by Kinetic Monte Carlo Simulation”, 67th Can. Chem. Eng. Conference, Edmonton, AB, 22--25 Oct. 2017.

  • B. Kelly and W.R. Smith, "Molecular Simulation of CO2 Reactive Absorption Equilibrium", Cutting-Edge Technology for Carbon Capture, Utilization and Storage, Clermont-Ferrand, France, 24--27 Sept. 2017.

  • W. Qi and W.R. Smith, “Molecular Simulation of Phase Equilibria of Aqueous MEA and CO2 Solutions”, Cutting-Edge Technology for Carbon Capture, Utilization and Storage,  Clermont-Ferrand, France, 24--27 Sept. 2017.

  • W.R. Smith, B. Kelly, W. Qi, Y. Coulier, W. Ravisy, E. Baboi, F. Goujon, J-Y. Coxam, K. Ballerat-Busserolles, “CO2 Solvent Discovery by Molecular Simulation and Experiment” (poster), Gordon Research Conference on Carbon Capture, Utilization & Storage, Colby-Sawyer College, New London NH, 11-16 June 2017.

  • W. R. Smith, ``Improved Solvents for CO2 Capture by Molecular Simulation Methodology", Acid Gas Injection Symposium VI, Houston Tx, 25-28 Oct. 2016.

  • W.R. Smith, W. Qi and B. Kelly, “Improved Solvents for CO2 Capture by Molecular Simulation Methodology", 66th Can. Chem. Eng. Conference, Quebec City QC, 16-19 Oct. 2016.

  • W.R. Smith, W. Qi and B. Kelly, “Aqueous Electrolyte Property Prediction via Molecular Simulation", 66th Can. Chem. Eng. Conference, Quebec City QC, 16-19 Oct. 2016.

  • W.R. Smith. "Improved Solvents for CO2 Capture by Molecular Simulation Methodology", Can. Soc. Applied Math. Annual Conference, Edmonton AB, 26-30 June 2016.