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dc.contributor.authorMohamed, Samah Y.
dc.contributor.authorCai, Liming
dc.contributor.authorKhaled, Fethi
dc.contributor.authorBanyon, Colin
dc.contributor.authorWang, Zhandong
dc.contributor.authorAl Rashidi, Mariam J.
dc.contributor.authorPitsch, Heinz
dc.contributor.authorCurran, Henry J.
dc.contributor.authorFarooq, Aamir
dc.contributor.authorSarathy, S. Mani
dc.identifier.citationMohamed, SY,Cai, LM,Khaled, F,Banyon, C,Wang, ZD,Al Rashidi, MJ,Pitsch, H,Curran, HJ,Farooq, A,Sarathy, SM (2016) 'Modeling Ignition of a Heptane Isomer: Improved Thermodynamics, Reaction Pathways, Kinetics, and Rate Rule Optimizations for 2-Methylhexane'. Journal Of Physical Chemistry A, 120 :2201-2217.en_IE
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.en_IE
dc.description.sponsorshipThe 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° 607214en_IE
dc.publisherAmerican Chemical Societyen_IE
dc.relation.ispartofJournal Of Physical Chemistry Aen
dc.subjectRapid compression machineen_IE
dc.subjectLow temperature oxidationen_IE
dc.subjectShock tube measurementsen_IE
dc.subjectGroup additive valuesen_IE
dc.subjectPressure rate rulesen_IE
dc.subjectHydrocarbon radiclesen_IE
dc.subjectRate constantsen_IE
dc.titleModeling ignition of a heptane isomer: improved thermodynamics, reaction pathways, kinetics, and rate rule optimizations for 2-methylhexaneen_IE
dc.local.contactHenry Curran, Dept Of Chemistry, Room 215, Arts/Science Building, Nui Galway. 3856 Email:

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