Kinetic and Mass Transfer of Peroxone Oxidation of Toluene Using Ultra Sonic Spray: Ab Initio Quantum Calculations and Numerical Modeling

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dc.contributor.advisorGates, Ian Donald
dc.contributor.advisorDe Visscher, Alex
dc.contributor.authorParchei Esfahani, Mehrshad
dc.contributor.committeememberKibria, Md Golam
dc.contributor.committeememberLu, Qingye Gemma
dc.contributor.committeememberSoltan, Jafar
dc.contributor.committeememberAchari, Gopal
dc.date2020-06
dc.date.accessioned2020-01-17T16:44:17Z
dc.date.available2020-01-17T16:44:17Z
dc.date.issued2020-01-16
dc.description.abstractThe application of ozone along with hydrogen peroxide, commonly referred to as peroxone oxidation, is a widely investigated advanced oxidation technique to treat waste gas or wastewater. Degradation of ozone in water is a key step in the pollutant degradation mechanism, particularly in peroxone oxidation. However, the degradation of ozone in water is not well understood. In the research documented here, peroxone treatment is studied in detail via reaction and transport phenomena modeling, as well as computational chemistry simulation. Ab initio studies, using the coupled cluster calculations method, were conducted to investigate the kinetics of ozone degradation in gas and aqueous phases considering the ozone-hydroperoxyl radical reaction and the dissociation equilibrium of the hydroperoxyl radical. The predictions of the ozone degradation rate at low pH (<6) is improved by up to two orders of magnitude over existing models. For peroxone oxidation of toluene, the results from the research reveal that dissolution of ozone in water is the rate determining step in the pollutant degradation mechanism. However, the major issue that limits widespread application of peroxone oxidation for waste gas treatment arises from high energy demands, stiff costs, and deteriorating efficiencies over time due to mass transfer limitations. This research also uncovers that creating small droplets and thus, increasing surface area, significantly raises mass transfer rates from gas to aqueous phases, thus making peroxone oxidation of toluene more efficient. Small droplets increase the effectiveness of the peroxone technique when the diffusion rate of ozone is enhanced in ultrasonic-based aerosol mist systems compared to traditional liquid-gas multiphase reactors e.g. bubble column devices.en_US
dc.identifier.citationParchei Esfahani, M. (2020). Kinetic and Mass Transfer of Peroxone Oxidation of Toluene Using Ultra Sonic Spray: Ab Initio Quantum Calculations and Numerical Modeling (Doctoral thesis, University of Calgary, Calgary, Canada). Retrieved from https://prism.ucalgary.ca.en_US
dc.identifier.doihttp://dx.doi.org/10.11575/PRISM/37469
dc.identifier.urihttp://hdl.handle.net/1880/111512
dc.language.isoengen_US
dc.publisher.facultySchulich School of Engineeringen_US
dc.publisher.institutionUniversity of Calgaryen
dc.rightsUniversity of Calgary graduate students retain copyright ownership and moral rights for their thesis. You may use this material in any way that is permitted by the Copyright Act or through licensing that has been assigned to the document. For uses that are not allowable under copyright legislation or licensing, you are required to seek permission.en_US
dc.subjectozoneen_US
dc.subjecthydrogen peroxideen_US
dc.subjectperoxone oxidationen_US
dc.subjectAb initioen_US
dc.subjectcomputational chemistryen_US
dc.subjecthydroperoxyl radicalen_US
dc.subject.classificationEngineeringen_US
dc.subject.classificationEngineering--Chemicalen_US
dc.subject.classificationEngineering--Environmentalen_US
dc.titleKinetic and Mass Transfer of Peroxone Oxidation of Toluene Using Ultra Sonic Spray: Ab Initio Quantum Calculations and Numerical Modelingen_US
dc.typedoctoral thesisen_US
thesis.degree.disciplineEngineering – Chemical & Petroleumen_US
thesis.degree.grantorUniversity of Calgaryen_US
thesis.degree.nameDoctor of Philosophy (PhD)en_US
ucalgary.item.requestcopytrueen_US
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