Experimental and Kinetic Modeling Study of Ethyl Levulinate Oxidation in a Jet-Stirred Reactor

Handle URI:
http://hdl.handle.net/10754/625041
Title:
Experimental and Kinetic Modeling Study of Ethyl Levulinate Oxidation in a Jet-Stirred Reactor
Authors:
Wang, Jui-Yang ( 0000-0003-3457-4486 )
Abstract:
A jet-stirred reactor was designed and constructed in the Clean Combustion Research Center (CCRC) at King Abdullah University of Science and Technology (KAUST); was validated with n-heptane, iso-octane oxidation and cyclohexene pyrolysis. Different configurations of the setup have been tested to achieve good agreement with results from the literature. Test results of the reactor indicated that installation of a pumping system at the downstream side in the experimental apparatus was necessary to avoid the reoccurrence of reactions in the sampling probe. Experiments in ethyl levulinate oxidation were conducted in the reactor under several equivalence ratios, from 600 to 1000 K, 1 bar and 2 s residence time. Oxygenated species detected included methyl vinyl ketone, levulinic acid and ethyl acrylate. Ethylene, methane, carbon monoxide, hydrogen, oxygen and carbon dioxide were further quantified with a gas chromatography, coupled with a flame ionization detector and a thermal conductivity detector. The ethyl levulinate chemical kinetic model was first developed by Dr. Stephen Dooley, Trinity College Dublin, and simulated under the same conditions, using the Perfect-Stirred Reactor code in Chemkin software. In comparing the simulation results with experimental data, some discrepancies were noted; predictions of ethylene production were not well matched. The kinetic model was improved by updating several classes of reactions: unimolecular decomposition, H-abstraction, C-C and C-O beta-scissions of fuel radicals. The updated model was then compared again with experimental results and good agreement was achieved, proving that the concerted eliminated reaction is crucial for the kinetic mechanism formulation of ethyl levulinate. In addition, primary reaction pathways and sensitivity analysis were performed to describe the role of molecular structure in combustion (800 and 1000 K for ethyl levulinate oxidation in the jet-stirred reactor).
Advisors:
Sarathy, Mani ( 0000-0002-3975-6206 )
Committee Member:
Farooq, Aamir ( 0000-0001-5296-2197 ) ; Dibble, Robert W. ( 0000-0002-4002-9356 ) ; Peinemann, Klaus-Viktor ( 0000-0003-0309-9598 )
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Program:
Chemical and Biological Engineering
Issue Date:
Jun-2017
Type:
Thesis
Appears in Collections:
Theses

Full metadata record

DC FieldValue Language
dc.contributor.advisorSarathy, Manien
dc.contributor.authorWang, Jui-Yangen
dc.date.accessioned2017-06-15T11:44:37Z-
dc.date.available2017-06-15T11:44:37Z-
dc.date.issued2017-06-
dc.identifier.urihttp://hdl.handle.net/10754/625041-
dc.description.abstractA jet-stirred reactor was designed and constructed in the Clean Combustion Research Center (CCRC) at King Abdullah University of Science and Technology (KAUST); was validated with n-heptane, iso-octane oxidation and cyclohexene pyrolysis. Different configurations of the setup have been tested to achieve good agreement with results from the literature. Test results of the reactor indicated that installation of a pumping system at the downstream side in the experimental apparatus was necessary to avoid the reoccurrence of reactions in the sampling probe. Experiments in ethyl levulinate oxidation were conducted in the reactor under several equivalence ratios, from 600 to 1000 K, 1 bar and 2 s residence time. Oxygenated species detected included methyl vinyl ketone, levulinic acid and ethyl acrylate. Ethylene, methane, carbon monoxide, hydrogen, oxygen and carbon dioxide were further quantified with a gas chromatography, coupled with a flame ionization detector and a thermal conductivity detector. The ethyl levulinate chemical kinetic model was first developed by Dr. Stephen Dooley, Trinity College Dublin, and simulated under the same conditions, using the Perfect-Stirred Reactor code in Chemkin software. In comparing the simulation results with experimental data, some discrepancies were noted; predictions of ethylene production were not well matched. The kinetic model was improved by updating several classes of reactions: unimolecular decomposition, H-abstraction, C-C and C-O beta-scissions of fuel radicals. The updated model was then compared again with experimental results and good agreement was achieved, proving that the concerted eliminated reaction is crucial for the kinetic mechanism formulation of ethyl levulinate. In addition, primary reaction pathways and sensitivity analysis were performed to describe the role of molecular structure in combustion (800 and 1000 K for ethyl levulinate oxidation in the jet-stirred reactor).en
dc.language.isoenen
dc.subjectBiofuel combsutionen
dc.subjectKinetic modelingen
dc.subjectJet stirred reactoren
dc.subjectEthy levulinateen
dc.titleExperimental and Kinetic Modeling Study of Ethyl Levulinate Oxidation in a Jet-Stirred Reactoren
dc.typeThesisen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
thesis.degree.grantorKing Abdullah University of Science and Technologyen_GB
dc.contributor.committeememberFarooq, Aamiren
dc.contributor.committeememberDibble, Robert W.en
dc.contributor.committeememberPeinemann, Klaus-Viktoren
thesis.degree.disciplineChemical and Biological Engineeringen
thesis.degree.nameMaster of Scienceen
dc.person.id143280en
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