A New Molecular Simulation Algorithm to Calculate Vapour-Liquid Equilibrium and Its Applications

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dc.contributor.advisorSmith, William
dc.contributor.authorMunipalle, Meghana
dc.date.accessioned2022-09-06T17:29:04Z
dc.date.available2022-09-06T17:29:04Z
dc.date.copyright2022-09
dc.date.created2022-08-22
dc.degree.departmentDepartment of Mathematics and Statisticsen_US
dc.degree.grantorUniversity of Guelphen
dc.degree.nameMaster of Scienceen_US
dc.degree.programmeBiophysicsen_US
dc.description.abstractCO2 capture from point sources is an important tool for ameliorating global warming and climate change. Among the many methods for CO2 capture is the use of solvents for reactive absorption. Knowledge of vapor-liquid equilibrium (VLE) properties of the flue-gas in equilibrium with a CO2-loaded solvent is crucial, but experiments to measure these properties are often time-consuming and expensive. We present a novel, computationally efficient algorithm to predict VLE properties using fundamental thermodynamic equations and molecular simulation methodology in the case of a pure fluid. This approach is very general and only requires Monte Carlo (MC) and molecular dynamics (MD) software that can correctly calculate chemical potentials. We also introduce a data smoothing procedure and a general method for calculating uncertainty on simulation results. The algorithm is validated for pure Lennard-Jones fluid and SPC/E water using existing literature results. It is then applied to several anaesthetic gases for which the VLE properties have not been measured. The algorithm can be extended to more complex pure fluids, including ionic liquids, and to mixtures.en_US
dc.description.sponsorshipNatural Sciences and Engineering Research Council of Canada
dc.identifier.urihttps://hdl.handle.net/10214/27169
dc.language.isoenen_US
dc.publisherUniversity of Guelphen
dc.rights.licenseAll items in the Atrium are protected by copyright with all rights reserved unless otherwise indicated.
dc.subjectMolecular simulationen_US
dc.subjectVapor-liquid equilibriumen_US
dc.subjectComputational chemistryen_US
dc.subjectMolecular dynamicsen_US
dc.titleA New Molecular Simulation Algorithm to Calculate Vapour-Liquid Equilibrium and Its Applicationsen_US
dc.typeThesisen
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