Detailed kinetic modeling study of n-pentanol oxidation

Handle URI:
http://hdl.handle.net/10754/564620
Title:
Detailed kinetic modeling study of n-pentanol oxidation
Authors:
Heufer, Karl Alexander; Sarathy, Mani ( 0000-0002-3975-6206 ) ; Curran, Henry J.; Davis, Alexander C.; Westbrook, Charles K.; Pitz, William J.
Abstract:
To help overcome the world's dependence upon fossil fuels, suitable biofuels are promising alternatives that can be used in the transportation sector. Recent research on internal combustion engines shows that short alcoholic fuels (e.g., ethanol or n-butanol) have reduced pollutant emissions and increased knock resistance compared to fossil fuels. Although higher molecular weight alcohols (e.g., n-pentanol and n-hexanol) exhibit higher reactivity that lowers their knock resistance, they are suitable for diesel engines or advanced engine concepts, such as homogeneous charge compression ignition (HCCI), where higher reactivity at lower temperatures is necessary for engine operation. The present study presents a detailed kinetic model for n-pentanol based on modeling rules previously presented for n-butanol. This approach was initially validated using quantum chemistry calculations to verify the most stable n-pentanol conformation and to obtain C-H and C-C bond dissociation energies. The proposed model has been validated against ignition delay time data, speciation data from a jet-stirred reactor, and laminar flame velocity measurements. Overall, the model shows good agreement with the experiments and permits a detailed discussion of the differences between alcohols and alkanes. © 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:
18-Oct-2012
DOI:
10.1021/ef3012596
Type:
Article
ISSN:
08870624
Sponsors:
The work performed at the Clean Combustion Research Center acknowledges research funding from the King Abdullah University of Science and Technology. The work performed at LLNL was performed under the auspices of the U.S. Department of Energy under Contract DE-AC52-07NA27344.
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.authorHeufer, Karl Alexanderen
dc.contributor.authorSarathy, Manien
dc.contributor.authorCurran, Henry J.en
dc.contributor.authorDavis, Alexander C.en
dc.contributor.authorWestbrook, Charles K.en
dc.contributor.authorPitz, William J.en
dc.date.accessioned2015-08-04T07:05:18Zen
dc.date.available2015-08-04T07:05:18Zen
dc.date.issued2012-10-18en
dc.identifier.issn08870624en
dc.identifier.doi10.1021/ef3012596en
dc.identifier.urihttp://hdl.handle.net/10754/564620en
dc.description.abstractTo help overcome the world's dependence upon fossil fuels, suitable biofuels are promising alternatives that can be used in the transportation sector. Recent research on internal combustion engines shows that short alcoholic fuels (e.g., ethanol or n-butanol) have reduced pollutant emissions and increased knock resistance compared to fossil fuels. Although higher molecular weight alcohols (e.g., n-pentanol and n-hexanol) exhibit higher reactivity that lowers their knock resistance, they are suitable for diesel engines or advanced engine concepts, such as homogeneous charge compression ignition (HCCI), where higher reactivity at lower temperatures is necessary for engine operation. The present study presents a detailed kinetic model for n-pentanol based on modeling rules previously presented for n-butanol. This approach was initially validated using quantum chemistry calculations to verify the most stable n-pentanol conformation and to obtain C-H and C-C bond dissociation energies. The proposed model has been validated against ignition delay time data, speciation data from a jet-stirred reactor, and laminar flame velocity measurements. Overall, the model shows good agreement with the experiments and permits a detailed discussion of the differences between alcohols and alkanes. © 2012 American Chemical Society.en
dc.description.sponsorshipThe work performed at the Clean Combustion Research Center acknowledges research funding from the King Abdullah University of Science and Technology. The work performed at LLNL was performed under the auspices of the U.S. Department of Energy under Contract DE-AC52-07NA27344.en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleDetailed kinetic modeling study of n-pentanol oxidationen
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.institutionNational University of Ireland Galway, University Road, Galway, Irelanden
dc.contributor.institutionLawrence Livermore National Laboratory (LLNL), 7000 East Avenue, Livermore, CA 94550, United Statesen
kaust.authorSarathy, Manien
kaust.authorDavis, Alexander C.en
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