Experimental and kinetic modeling study of 3-methylheptane in a jet-stirred reactor

Handle URI:
http://hdl.handle.net/10754/564592
Title:
Experimental and kinetic modeling study of 3-methylheptane in a jet-stirred reactor
Authors:
Karsenty, Florent; Sarathy, Mani ( 0000-0002-3975-6206 ) ; Togbé, Casimir; Westbrook, Charles K.; Dayma, Guillaume; Dagaut, P.; Mehl, Marco; Pitz, William J.
Abstract:
Improving the combustion of conventional and alternative fuels in practical applications requires the fundamental understanding of large hydrocarbon combustion chemistry. The focus of the present study is on a high-molecular-weight branched alkane, namely, 3-methylheptane, oxidized in a jet-stirred reactor. This fuel, along with 2-methylheptane, 2,5-dimethylhexane, and n-octane, are candidate surrogate components for conventional diesel fuels derived from petroleum, synthetic Fischer-Tropsch diesel and jet fuels derived from coal, natural gas, and/or biomass, and renewable diesel and jet fuels derived from the thermochemical treatment of bioderived fats and oils. This study presents new experimental results along with a low- and high-temperature chemical kinetic model for the oxidation of 3-methylheptane. The proposed model is validated against these new experimental data from a jet-stirred reactor operated at 10 atm, over the temperature range of 530-1220 K, and for equivalence ratios of 0.5, 1, and 2. Significant effort is placed on the understanding of the effects of methyl substitution on important combustion properties, such as fuel reactivity and species formation. It was found that 3-methylheptane reacts more slowly than 2-methylheptane at both low and high temperatures in the jet-stirred reactor. © 2012 American Chemical Society.
KAUST Department:
Clean Combustion Research Center; Physical Sciences and Engineering (PSE) Division; Chemical and Biological Engineering Program
Publisher:
American Chemical Society (ACS)
Journal:
Energy & Fuels
Issue Date:
16-Aug-2012
DOI:
10.1021/ef300852w
Type:
Article
ISSN:
08870624
Sponsors:
This work was performed under the auspices of the U.S. Department of Energy by the LLNL under Contract DE-AC52-07NA27344. The work at LLNL was supported by the Office of Naval Research (program manager Sharon Beermann-Curtin) and the Office of Vehicle Technologies, U.S. Department of Energy (program manager Gurpreet Singh). 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 291049-2G-CSafe. S. M. Sarathy acknowledges fellowship support from the Natural Sciences and Engineering Research Council of Canada (NSERC) and research funding from the King Abdullah University of Science and Technology.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Chemical and Biological Engineering Program; Clean Combustion Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorKarsenty, Florenten
dc.contributor.authorSarathy, Manien
dc.contributor.authorTogbé, Casimiren
dc.contributor.authorWestbrook, Charles K.en
dc.contributor.authorDayma, Guillaumeen
dc.contributor.authorDagaut, P.en
dc.contributor.authorMehl, Marcoen
dc.contributor.authorPitz, William J.en
dc.date.accessioned2015-08-04T07:04:41Zen
dc.date.available2015-08-04T07:04:41Zen
dc.date.issued2012-08-16en
dc.identifier.issn08870624en
dc.identifier.doi10.1021/ef300852wen
dc.identifier.urihttp://hdl.handle.net/10754/564592en
dc.description.abstractImproving the combustion of conventional and alternative fuels in practical applications requires the fundamental understanding of large hydrocarbon combustion chemistry. The focus of the present study is on a high-molecular-weight branched alkane, namely, 3-methylheptane, oxidized in a jet-stirred reactor. This fuel, along with 2-methylheptane, 2,5-dimethylhexane, and n-octane, are candidate surrogate components for conventional diesel fuels derived from petroleum, synthetic Fischer-Tropsch diesel and jet fuels derived from coal, natural gas, and/or biomass, and renewable diesel and jet fuels derived from the thermochemical treatment of bioderived fats and oils. This study presents new experimental results along with a low- and high-temperature chemical kinetic model for the oxidation of 3-methylheptane. The proposed model is validated against these new experimental data from a jet-stirred reactor operated at 10 atm, over the temperature range of 530-1220 K, and for equivalence ratios of 0.5, 1, and 2. Significant effort is placed on the understanding of the effects of methyl substitution on important combustion properties, such as fuel reactivity and species formation. It was found that 3-methylheptane reacts more slowly than 2-methylheptane at both low and high temperatures in the jet-stirred reactor. © 2012 American Chemical Society.en
dc.description.sponsorshipThis work was performed under the auspices of the U.S. Department of Energy by the LLNL under Contract DE-AC52-07NA27344. The work at LLNL was supported by the Office of Naval Research (program manager Sharon Beermann-Curtin) and the Office of Vehicle Technologies, U.S. Department of Energy (program manager Gurpreet Singh). 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 291049-2G-CSafe. S. M. Sarathy acknowledges fellowship support from the Natural Sciences and Engineering Research Council of Canada (NSERC) and research funding from the King Abdullah University of Science and Technology.en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleExperimental and kinetic modeling study of 3-methylheptane in a jet-stirred reactoren
dc.typeArticleen
dc.contributor.departmentClean Combustion Research Centeren
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentChemical and Biological Engineering Programen
dc.identifier.journalEnergy & Fuelsen
dc.contributor.institutionCNRS, Inst Sci Ingn & Syst INSIS, F-45071 Orleans, Franceen
dc.contributor.institutionLawrence Livermore Natl Lab, Livermore, CA 94550 USAen
kaust.authorSarathy, Manien
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