A comprehensive combustion chemistry study of 2,5-dimethylhexane

Handle URI:
http://hdl.handle.net/10754/563566
Title:
A comprehensive combustion chemistry study of 2,5-dimethylhexane
Authors:
Sarathy, Mani ( 0000-0002-3975-6206 ) ; Javed, Tamour ( 0000-0002-3328-9061 ) ; Karsenty, Florent; Heufer, Alexander; Wang, Weijing; Park, Sungwoo ( 0000-0002-2800-1908 ) ; Elwardani, Ahmed Elsaid ( 0000-0002-2536-2089 ) ; Farooq, Aamir ( 0000-0001-5296-2197 ) ; Westbrook, Charles K.; Pitz, William J.; Oehlschlaeger, Matthew A.; Dayma, Guillaume; Curran, Henry J.; Dagaut, P.
Abstract:
Iso-paraffinic molecular structures larger than seven carbon atoms in chain length are commonly found in conventional petroleum, Fischer-Tropsch (FT), and other alternative hydrocarbon fuels, but little research has been done on their combustion behavior. Recent studies have focused on either mono-methylated alkanes and/or highly branched compounds (e.g., 2,2,4-trimethylpentane). In order to better understand the combustion characteristics of real fuels, this study presents new experimental data for the oxidation of 2,5-dimethylhexane under a wide variety of temperature, pressure, and equivalence ratio conditions. This new dataset includes jet stirred reactor speciation, shock tube ignition delay, and rapid compression machine ignition delay, which builds upon recently published data for counterflow flame ignition, extinction, and speciation profiles. The low and high temperature oxidation of 2,5-dimethylhexane has been simulated with a comprehensive chemical kinetic model developed using established reaction rate rules. The agreement between the model and data is presented, along with suggestions for improving model predictions. The oxidation behavior of 2,5-dimethylhexane is compared with oxidation of other octane isomers to confirm the effects of branching on low and intermediate temperature fuel reactivity. The model is used to elucidate the structural features and reaction pathways responsible for inhibiting the reactivity of 2,5-dimethylhexane. © 2014 The Combustion Institute.
KAUST Department:
Clean Combustion Research Center; Physical Sciences and Engineering (PSE) Division; Chemical and Biological Engineering Program; Mechanical Engineering Program; Chemical Kinetics & Laser Sensors Laboratory
Publisher:
Elsevier BV
Journal:
Combustion and Flame
Issue Date:
Jun-2014
DOI:
10.1016/j.combustflame.2013.12.010
Type:
Article
ISSN:
00102180
Sponsors:
The work at KAUST was funded by the Clean Combustion Research Center and by Saudi Aramco under the FUELCOM program. The Rensselaer group was supported by the U.S. Air Force Office of Scientific Research (Grant No. FA9550-11-1-0261) with Dr. Chiping Li as technical monitor. The LLNL work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and was supported by the US Department of Energy, Office of Vehicle Technologies. At CNRS, the research leading to these results has received funding from the European Research Council under the European Community's Seventh Framework Programme (FP7/2007-2013)/ERC Grant agreement no 291049 - 2G-CSafe.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Chemical and Biological Engineering Program; Mechanical Engineering Program; Clean Combustion Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorSarathy, Manien
dc.contributor.authorJaved, Tamouren
dc.contributor.authorKarsenty, Florenten
dc.contributor.authorHeufer, Alexanderen
dc.contributor.authorWang, Weijingen
dc.contributor.authorPark, Sungwooen
dc.contributor.authorElwardani, Ahmed Elsaiden
dc.contributor.authorFarooq, Aamiren
dc.contributor.authorWestbrook, Charles K.en
dc.contributor.authorPitz, William J.en
dc.contributor.authorOehlschlaeger, Matthew A.en
dc.contributor.authorDayma, Guillaumeen
dc.contributor.authorCurran, Henry J.en
dc.contributor.authorDagaut, P.en
dc.date.accessioned2015-08-03T11:54:38Zen
dc.date.available2015-08-03T11:54:38Zen
dc.date.issued2014-06en
dc.identifier.issn00102180en
dc.identifier.doi10.1016/j.combustflame.2013.12.010en
dc.identifier.urihttp://hdl.handle.net/10754/563566en
dc.description.abstractIso-paraffinic molecular structures larger than seven carbon atoms in chain length are commonly found in conventional petroleum, Fischer-Tropsch (FT), and other alternative hydrocarbon fuels, but little research has been done on their combustion behavior. Recent studies have focused on either mono-methylated alkanes and/or highly branched compounds (e.g., 2,2,4-trimethylpentane). In order to better understand the combustion characteristics of real fuels, this study presents new experimental data for the oxidation of 2,5-dimethylhexane under a wide variety of temperature, pressure, and equivalence ratio conditions. This new dataset includes jet stirred reactor speciation, shock tube ignition delay, and rapid compression machine ignition delay, which builds upon recently published data for counterflow flame ignition, extinction, and speciation profiles. The low and high temperature oxidation of 2,5-dimethylhexane has been simulated with a comprehensive chemical kinetic model developed using established reaction rate rules. The agreement between the model and data is presented, along with suggestions for improving model predictions. The oxidation behavior of 2,5-dimethylhexane is compared with oxidation of other octane isomers to confirm the effects of branching on low and intermediate temperature fuel reactivity. The model is used to elucidate the structural features and reaction pathways responsible for inhibiting the reactivity of 2,5-dimethylhexane. © 2014 The Combustion Institute.en
dc.description.sponsorshipThe work at KAUST was funded by the Clean Combustion Research Center and by Saudi Aramco under the FUELCOM program. The Rensselaer group was supported by the U.S. Air Force Office of Scientific Research (Grant No. FA9550-11-1-0261) with Dr. Chiping Li as technical monitor. The LLNL work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and was supported by the US Department of Energy, Office of Vehicle Technologies. At CNRS, the research leading to these results has received funding from the European Research Council under the European Community's Seventh Framework Programme (FP7/2007-2013)/ERC Grant agreement no 291049 - 2G-CSafe.en
dc.publisherElsevier BVen
dc.subjectBranched hydrocarbonsen
dc.subjectChemical kinetic modelingen
dc.subjectIgnition delayen
dc.subjectJet stirred reactoren
dc.subjectRapid compression machineen
dc.subjectShock tubeen
dc.titleA comprehensive combustion chemistry study of 2,5-dimethylhexaneen
dc.typeArticleen
dc.contributor.departmentClean Combustion Research Centeren
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentChemical and Biological Engineering Programen
dc.contributor.departmentMechanical Engineering Programen
dc.contributor.departmentChemical Kinetics & Laser Sensors Laboratoryen
dc.identifier.journalCombustion and Flameen
dc.contributor.institutionCNRS-INSIS, 1C, Ave de la Recherche Scientifique, Orleans Cedex 2, Franceen
dc.contributor.institutionCombustion Chemistry Centre, School of Chemistry, National University of Ireland Galway, Irelanden
dc.contributor.institutionMechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY, United Statesen
dc.contributor.institutionLawrence Livermore National Laboratory, Livermore, CA, United Statesen
kaust.authorSarathy, Manien
kaust.authorPark, Sungwooen
kaust.authorElwardani, Ahmed Elsaiden
kaust.authorFarooq, Aamiren
kaust.authorJaved, Tamouren
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