A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics

Handle URI:
http://hdl.handle.net/10754/622881
Title:
A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics
Authors:
Atef, Nour; Kukkadapu, Goutham; Mohamed, Samah; Rashidi, Mariam Al; Banyon, Colin; Mehl, Marco; Heufer, Karl Alexander; Nasir, Ehson Fawad ( 0000-0003-1822-737X ) ; Alfazazi, Adamu; Das, Apurba K.; Westbrook, Charles K.; Pitz, William J.; Lu, Tianfeng; Farooq, Aamir ( 0000-0001-5296-2197 ) ; Sung, Chih-Jen; Curran, Henry J.; Sarathy, Mani ( 0000-0002-3975-6206 )
Abstract:
Iso-Octane (2,2,4-trimethylpentane) is a primary reference fuel and an important component of gasoline fuels. Moreover, it is a key component used in surrogates to study the ignition and burning characteristics of gasoline fuels. This paper presents an updated chemical kinetic model for iso-octane combustion. Specifically, the thermodynamic data and reaction kinetics of iso-octane have been re-assessed based on new thermodynamic group values and recently evaluated rate coefficients from the literature. The adopted rate coefficients were either experimentally measured or determined by analogy to theoretically calculated values. Furthermore, new alternative isomerization pathways for peroxy-alkyl hydroperoxide (ȮOQOOH) radicals were added to the reaction mechanism. The updated kinetic model was compared against new ignition delay data measured in rapid compression machines (RCM) and a high-pressure shock tube. These experiments were conducted at pressures of 20 and 40 atm, at equivalence ratios of 0.4 and 1.0, and at temperatures in the range of 632–1060 K. The updated model was further compared against shock tube ignition delay times, jet-stirred reactor oxidation speciation data, premixed laminar flame speeds, counterflow diffusion flame ignition, and shock tube pyrolysis speciation data available in the literature. Finally, the updated model was used to investigate the importance of alternative isomerization pathways in the low temperature oxidation of highly branched alkanes. When compared to available models in the literature, the present model represents the current state-of-the-art in fundamental thermochemistry and reaction kinetics of iso-octane; and thus provides the best prediction of wide ranging experimental data and fundamental insights into iso-octane combustion chemistry.
KAUST Department:
Clean Combustion Research Center
Citation:
Atef N, Kukkadapu G, Mohamed SY, Rashidi MA, Banyon C, et al. (2017) A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics. Combustion and Flame 178: 111–134. Available: http://dx.doi.org/10.1016/j.combustflame.2016.12.029.
Publisher:
Elsevier BV
Journal:
Combustion and Flame
Issue Date:
5-Feb-2017
DOI:
10.1016/j.combustflame.2016.12.029
Type:
Article
ISSN:
0010-2180
Sponsors:
The authors are grateful of insightful scientific discussions with Dr. Zhandong Wang (KAUST), Dr. Kuiwen Zhang (NUIG), Dr. John Bugler (NUIG), and Dr. Jihad Badra (Saudi Aramco). The presented work was supported by Saudi Aramco under the FUELCOM program and by the King Abdullah University of Science and Technology (KAUST) with competitive research funding given to the Clean Combustion Research Center (CCRC). The work at UCONN was supported by the National Science Foundation under Grant No. CBET-1402231. The work at LLNL was supported by the U.S. Department of Energy, Vehicle Technologies Office, program managers Gurpreet Singh and Leo Breton and was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratories under contract DE-AC52-07NA27344
Additional Links:
http://www.sciencedirect.com/science/article/pii/S0010218016304059
Appears in Collections:
Articles; Clean Combustion Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorAtef, Nouren
dc.contributor.authorKukkadapu, Gouthamen
dc.contributor.authorMohamed, Samahen
dc.contributor.authorRashidi, Mariam Alen
dc.contributor.authorBanyon, Colinen
dc.contributor.authorMehl, Marcoen
dc.contributor.authorHeufer, Karl Alexanderen
dc.contributor.authorNasir, Ehson Fawaden
dc.contributor.authorAlfazazi, Adamuen
dc.contributor.authorDas, Apurba K.en
dc.contributor.authorWestbrook, Charles K.en
dc.contributor.authorPitz, William J.en
dc.contributor.authorLu, Tianfengen
dc.contributor.authorFarooq, Aamiren
dc.contributor.authorSung, Chih-Jenen
dc.contributor.authorCurran, Henry J.en
dc.contributor.authorSarathy, Manien
dc.date.accessioned2017-02-15T08:06:31Z-
dc.date.available2017-02-15T08:06:31Z-
dc.date.issued2017-02-05en
dc.identifier.citationAtef N, Kukkadapu G, Mohamed SY, Rashidi MA, Banyon C, et al. (2017) A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics. Combustion and Flame 178: 111–134. Available: http://dx.doi.org/10.1016/j.combustflame.2016.12.029.en
dc.identifier.issn0010-2180en
dc.identifier.doi10.1016/j.combustflame.2016.12.029en
dc.identifier.urihttp://hdl.handle.net/10754/622881-
dc.description.abstractIso-Octane (2,2,4-trimethylpentane) is a primary reference fuel and an important component of gasoline fuels. Moreover, it is a key component used in surrogates to study the ignition and burning characteristics of gasoline fuels. This paper presents an updated chemical kinetic model for iso-octane combustion. Specifically, the thermodynamic data and reaction kinetics of iso-octane have been re-assessed based on new thermodynamic group values and recently evaluated rate coefficients from the literature. The adopted rate coefficients were either experimentally measured or determined by analogy to theoretically calculated values. Furthermore, new alternative isomerization pathways for peroxy-alkyl hydroperoxide (ȮOQOOH) radicals were added to the reaction mechanism. The updated kinetic model was compared against new ignition delay data measured in rapid compression machines (RCM) and a high-pressure shock tube. These experiments were conducted at pressures of 20 and 40 atm, at equivalence ratios of 0.4 and 1.0, and at temperatures in the range of 632–1060 K. The updated model was further compared against shock tube ignition delay times, jet-stirred reactor oxidation speciation data, premixed laminar flame speeds, counterflow diffusion flame ignition, and shock tube pyrolysis speciation data available in the literature. Finally, the updated model was used to investigate the importance of alternative isomerization pathways in the low temperature oxidation of highly branched alkanes. When compared to available models in the literature, the present model represents the current state-of-the-art in fundamental thermochemistry and reaction kinetics of iso-octane; and thus provides the best prediction of wide ranging experimental data and fundamental insights into iso-octane combustion chemistry.en
dc.description.sponsorshipThe authors are grateful of insightful scientific discussions with Dr. Zhandong Wang (KAUST), Dr. Kuiwen Zhang (NUIG), Dr. John Bugler (NUIG), and Dr. Jihad Badra (Saudi Aramco). The presented work was supported by Saudi Aramco under the FUELCOM program and by the King Abdullah University of Science and Technology (KAUST) with competitive research funding given to the Clean Combustion Research Center (CCRC). The work at UCONN was supported by the National Science Foundation under Grant No. CBET-1402231. The work at LLNL was supported by the U.S. Department of Energy, Vehicle Technologies Office, program managers Gurpreet Singh and Leo Breton and was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratories under contract DE-AC52-07NA27344en
dc.publisherElsevier BVen
dc.relation.urlhttp://www.sciencedirect.com/science/article/pii/S0010218016304059en
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Combustion and Flame. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Combustion and Flame, 5 February 2017. DOI: 10.1016/j.combustflame.2016.12.029en
dc.subjectIso-Octaneen
dc.subjectCombustion kineticsen
dc.subjectThermodynamicsen
dc.subjectGaucheen
dc.subjectAlternative isomerisationen
dc.titleA comprehensive iso-octane combustion model with improved thermochemistry and chemical kineticsen
dc.typeArticleen
dc.contributor.departmentClean Combustion Research Centeren
dc.identifier.journalCombustion and Flameen
dc.eprint.versionPost-printen
dc.contributor.institutionDepartment of Mechanical Engineering, University of Connecticut, Storrs, CT, United Statesen
dc.contributor.institutionCombustion Chemistry Centre, Ryan Institute, School of Chemistry, National University of Ireland, Galway, Irelanden
dc.contributor.institutionLawrence Livermore National Laboratory, Livermore, CA, United Statesen
dc.contributor.institutionDepartment of Mechanical Engineering, University of Connecticut, Storrs, CT 06269-3139, USAen
kaust.authorAtef, Nouren
kaust.authorMohamed, Samahen
kaust.authorRashidi, Mariam Alen
kaust.authorNasir, Ehson Fawaden
kaust.authorAlfazazi, Adamuen
kaust.authorFarooq, Aamiren
kaust.authorSarathy, Manien
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