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dc.contributor.authorMohamed, Samah
dc.contributor.authorCai, Liming
dc.contributor.authorKhaled, Fathi
dc.contributor.authorBanyon, Colin
dc.contributor.authorWang, Zhandong
dc.contributor.authorRachidi, Mariam El
dc.contributor.authorPitsch, Heinz
dc.contributor.authorCurran, Henry J.
dc.contributor.authorFarooq, Aamir
dc.contributor.authorSarathy, Mani
dc.date.accessioned2016-03-27T12:28:16Z
dc.date.available2016-03-27T12:28:16Z
dc.date.issued2016-03-21
dc.identifier.citationModeling Ignition of a Heptane Isomer: Improved Thermodynamics, Reaction Pathways, Kinetic, and Rate Rule Optimizations for 2-Methylhexane 2016 The Journal of Physical Chemistry A
dc.identifier.issn1089-5639
dc.identifier.issn1520-5215
dc.identifier.pmid26998618
dc.identifier.doi10.1021/acs.jpca.6b00907
dc.identifier.urihttp://hdl.handle.net/10754/603696
dc.description.abstractAccurate chemical kinetic combustion models of lightly branched alkanes (e.g., 2-methylalkanes) are important to investigate the combustion behavior of real fuels. Improving the fidelity of existing kinetic models is a necessity, as new experiments and advanced theories show inaccuracies in certain portions of the models. This study focuses on updating thermodynamic data and the kinetic reaction mechanism for a gasoline surrogate component, 2-methylhexane, based on recently published thermodynamic group values and rate rules derived from quantum calculations and experiments. Alternative pathways for the isomerization of peroxy-alkylhydroperoxide (OOQOOH) radicals are also investigated. The effects of these updates are compared against new high-pressure shock tube and rapid compression machine ignition delay measurements. It is shown that rate constant modifications are required to improve agreement between kinetic modeling simulations and experimental data. We further demonstrate the ability to optimize the kinetic model using both manual and automated techniques for rate parameter tunings to improve agreement with the measured ignition delay time data. Finally, additional low temperature chain branching reaction pathways are shown to improve the model’s performance. The present approach to model development provides better performance across extended operating conditions while also strengthening the fundamental basis of the model.
dc.description.sponsorshipThis work was performed at the KAUST CCRC with funding from Saudi Aramco under the FUELCOM program. The research at NUIG leading to these results has received funding from the People Programme (Marie Curie Actions) of the European Union's Seventh Framework Programme FP7/2007-2013/ under REA grant agreement n° 607214.
dc.language.isoen
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b00907
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry A, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b00907.
dc.titleModeling Ignition of a Heptane Isomer: Improved Thermodynamics, Reaction Pathways, Kinetic, and Rate Rule Optimizations for 2-Methylhexane
dc.typeArticle
dc.contributor.departmentClean Combustion Research Center
dc.identifier.journalThe Journal of Physical Chemistry A
dc.eprint.versionPost-print
dc.contributor.institutionInstitute for Combustion Technology, RWTH Aachen University, 52062 Aachen, Germany
dc.contributor.institutionCombustion Chemistry Centre, Ryan Institute, School of Chemistry, National University of Ireland Galway, Ireland
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personMohamed, Samah
kaust.personKhaled, Fathi
kaust.personWang, Zhandong
kaust.personRachidi, Mariam El
kaust.personFarooq, Aamir
kaust.personSarathy, Mani
refterms.dateFOA2017-03-21T00:00:00Z


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