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

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dc.contributor.advisor Smith, William Tran, Leann 2021-09-08T12:38:00Z 2021-09-08T12:38:00Z 2021-09 2021-09-03
dc.description.abstract The vapour-liquid-equilibrium (VLE) of pure fluids and mixtures is important to the study of CO2 capture. CO2 capture aims to assist in the reduction of atmospheric CO2 levels. A main CO2 capture method is reactive absorption of an aqueous solvent in equilibrium with its vapour. In our first study, we develop a new algorithm for the prediction of VLE and apply it to macroscopic thermodynamic models and molecular simulation data for non-electrolytes. In the second study, we develop a new thermodynamic framework for the molecular simulation of VLE that involves reactions in the vapour phase. We apply this analysis to recently published data for molten NaCl. This methodology can be easily extended to the analysis of molecular simulation data for ionic liquids (ILs) which has become increasingly important in the study of CO2 capture. en_US
dc.description.sponsorship NSERC, Sharcnet, University of Guelph en_US
dc.language.iso en en_US
dc.publisher University of Guelph en_US
dc.subject Molecular en_US
dc.subject Simulation en_US
dc.subject Vapour en_US
dc.subject Liquid en_US
dc.subject Equilibrium en_US
dc.subject Chemically en_US
dc.subject Reacting en_US
dc.title Molecular Simulation of Vapour-Liquid-Equilibrium Involving Chemically Reacting Species en_US
dc.type Thesis en_US Biophysics en_US Master of Science en_US Department of Mathematics and Statistics en_US
dc.rights.license All items in the Atrium are protected by copyright with all rights reserved unless otherwise indicated. University of Guelph en_US

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