W.R. Smith Research Group
W.R. Smith Research Group
Default header image

CO2 Capture Publications and Conference Presentations (* indicates student/Postdoc)

Journal Articles

  • W.R. Smith, J. Alejandre, T. Kausar*, A.M.M. Leal, M. Nica*, J. Noroozi, W. Rutherford, and V. Telles, “Post-Combustion CO2 Solvent Discovery by Artificial-Intelligence-Boosted Molecular-Based Theory and Thermodynamic Modelling”, Proc. Greenhouse Gas Technology Conference 17 (GHGT-17) , Calgary AB, 20 -24 Oct. 2024.
    10.2139/ssrn5015689 Audio Summary
  • J. Noroozi* and W.R. Smith, “Force-Field-Based Computational Study of the Thermodynamics of a Large Set of Aqueous Alkanolamine Solvents for Post-Combustion CO2 Capture”, J. Chem. Inf. Modeling, 61, 4497-4513 (2021).
    10.1021/acs.jcim.0c00718 Audio Summary
  • N. Hatefi* and W.R. Smith, “Ideal-Gas Thermochemical Properties for Alkanolamine and Related Species Involved in Carbon-Capture Applications”, .J. Chem. Eng. Data, 66(4), 1592-1599 (2021).
    10.1021/acs.jced.0c00742 Audio Summary
  • 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., 59, 18254-18268 (2020).
    10.1021/acs.iecr.0c03738 Audio Summary
  • 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 Audio Summary
  • 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 Audio Summary
  • J. Noroozi* and W.R. Smith, “Prediction of Alkanolamine pKa Values 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 Audio Summary
  • 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 Audio Summary
  • 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 Audio Summary
  • 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 Audio Summary
  • 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 Audio Summary
  • 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 Audio Summary

Conference Presentations

  • W.R. Smith, J. Alejandre, T. Kausar*, A.M.M. Leal, M. Nica*, J. Noroozi, W. Rutherford, and V. Telles, “Post-Combustion CO2 Solvent Discovery by Artificial-Intelligence-Boosted Molecular-Based Theory and Thermodynamic Modelling”, Greenhouse Gas Technology Conference (GHGT-17), Calgary AB, 20 -24 Oct. 2024.
  • W. Rutherford* and W.R. Smith, “A Versatile Gibbs Energy Minimization Algorithm for CO2 Capture Applications”, CSChE Annual Conference 2024, Toronto ON, 6-9 Oct. 2024.
  • V. Telles*, M. Nica and W.R. Smith, “Machine Learning Models for pKa Predictions of CO2 Capture Solvents”, CSChE Annual Conference 2024, Toronto ON, 6-9 Oct. 2024.
  • W.R. Smith, T. Kausar*, J. Noroozi*, W. Rutherford*, V. Telles* and M. Nica, “Post-Combustion CO2 Solvent Discovery by Artificial-Intelligence-Boosted Molecular-Based Theory and Thermodynamic Modelling”, CSChE Annual Conference 2024, Toronto ON, 6-9 Oct. 2024.
  • W.R. Smith, “Predictive Post-Combustion CO2 Reactive Absorption Framework Combining Electrolyte Thermodynamics with Electronic Structure and Atomistic Simulation Methodologies”, European Seminar on Applied Thermodynamics (ESAT), Edinburgh, UK, June 2024.
  • W.R. Smith, “Discovery of New CO2 Capture Solvents by a Predictive Molecular-Based Thermodynamic Framework”, 13th Meeting on Molecular Simulation, Cuernavaca, Mexico, 23-25 Nov. 2023.
  • W.R. Smith, “Accurate Predictive Methodology for CO2 Capture Solvent Discovery Based on Quantum Mechanics and Atomistic Simulation”, CSChE Annual Conference 2023, Calgary, 6-9 October 2023.
  • W.R. Smith, “Molecular-Based Thermodynamic Predictions of CO2 Capture Solvent Properties”, Post-Combustion Carbon Capture Conference #7 (PCCC-7), Pittsburgh, USA, 25-27 Sept. 2023.
  • W.R. Smith and J. Noroozi*, “Molecular Simulation of Reactive Electrolyte Solutions and Applications to CO2 Capture”, IUPAC/CCCE 2021, (virtual), 13-20 Aug. 2021
  • W. R. Smith and J. Noroozi*, “Molecular Simulation of Reactive Electrolyte Solutions and Applications to CO2 Capture”, European Seminar on Applied Thermodynamics (virtual) Conference, 5-9 July 2021.
  • J. Noroozi* and W.R. Smith, “Accurate Molecular-Based Prediction of CO2 Reactive Absorption in Aqueous Alkanolamine Solutions”, CCEC2020 (virtual), 26-30 Oct. 2020. 
  • W.R. Smith, J. Noroozi*, B. Kelly*, “In Silico Design of CO2 Capture Solvents”, CCEC2019 (Paper 430), Halifax NS, 20-23 Oct. 2020.
  • B. Kelly* and W.R. Smith, “On-the-fly Incorporation of Polarizability in Alchemical Free Energy Simulations: A Hybrid MD-QM/MM Approach “, CCEC2019 (Paper 445), Halifax NS, 20-23 Oct. 2020.
  • 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.