Third O2 addition reactions promote the low-temperature auto-ignition of n-alkanes

Handle URI:
http://hdl.handle.net/10754/621765
Title:
Third O2 addition reactions promote the low-temperature auto-ignition of n-alkanes
Authors:
Wang, Zhandong ( 0000-0003-1535-2319 ) ; Sarathy, Mani ( 0000-0002-3975-6206 )
Abstract:
Comprehensive low-temperature oxidation mechanisms are needed to accurately predict fuel auto-ignition properties. This paper studies the effects of a previously unconsidered third O2 addition reaction scheme on the simulated auto-ignition of n-alkanes. We demonstrate that this extended low-temperature oxidation scheme has a minor effect on the simulation of n-pentane ignition; however, its addition significantly improves the prediction of n-hexane auto-ignition under low-temperature rapid compression machine conditions. Additional simulations of n-hexane in a homogeneous charge compression ignition engine show that engine-operating parameters (e.g., intake temperature and combustion phasing) are significantly altered when the third O2 addition kinetic mechanism is considered. The advanced combustion phasing is initiated by the formation and destruction of additional radical chain-branching intermediates produced in the third O2 addition process, e.g. keto-dihydroperoxides and/or keto-hydroperoxy cyclic ethers. Our results indicate that third O2 addition reactions accelerate low-temperature radical chain branching at conditions of relevance to advance engine technologies, and therefore these chemical pathways should also be considered for n-alkanes with 6 or more carbon atoms. © 2015 The Combustion Institute.
KAUST Department:
Clean Combustion Research Center; Physical Sciences and Engineering (PSE) Division
Citation:
Wang Z, Sarathy SM (2016) Third O2 addition reactions promote the low-temperature auto-ignition of n-alkanes. Combustion and Flame 165: 364–372. Available: http://dx.doi.org/10.1016/j.combustflame.2015.12.020.
Publisher:
Elsevier BV
Journal:
Combustion and Flame
Issue Date:
20-Jan-2016
DOI:
10.1016/j.combustflame.2015.12.020
Type:
Article
ISSN:
0010-2180
Sponsors:
The research reported in this publication 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). We are grateful for scientific discussions with researchers at Lawrence Livermore National Laboratory (William J. Pitz, Marco Mehl, and Charles K. Westbrook) and National University of Ireland Galway (Henry J. Curran, John Bugler, and Kuiwen Zhang).
Additional Links:
http://api.elsevier.com/content/search/scidir?query=pii%28S0010218015004630%29&view=STANDARD
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Clean Combustion Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorWang, Zhandongen
dc.contributor.authorSarathy, Manien
dc.date.accessioned2016-11-03T13:24:27Z-
dc.date.available2016-11-03T13:24:27Z-
dc.date.issued2016-01-20en
dc.identifier.citationWang Z, Sarathy SM (2016) Third O2 addition reactions promote the low-temperature auto-ignition of n-alkanes. Combustion and Flame 165: 364–372. Available: http://dx.doi.org/10.1016/j.combustflame.2015.12.020.en
dc.identifier.issn0010-2180en
dc.identifier.doi10.1016/j.combustflame.2015.12.020en
dc.identifier.urihttp://hdl.handle.net/10754/621765-
dc.description.abstractComprehensive low-temperature oxidation mechanisms are needed to accurately predict fuel auto-ignition properties. This paper studies the effects of a previously unconsidered third O2 addition reaction scheme on the simulated auto-ignition of n-alkanes. We demonstrate that this extended low-temperature oxidation scheme has a minor effect on the simulation of n-pentane ignition; however, its addition significantly improves the prediction of n-hexane auto-ignition under low-temperature rapid compression machine conditions. Additional simulations of n-hexane in a homogeneous charge compression ignition engine show that engine-operating parameters (e.g., intake temperature and combustion phasing) are significantly altered when the third O2 addition kinetic mechanism is considered. The advanced combustion phasing is initiated by the formation and destruction of additional radical chain-branching intermediates produced in the third O2 addition process, e.g. keto-dihydroperoxides and/or keto-hydroperoxy cyclic ethers. Our results indicate that third O2 addition reactions accelerate low-temperature radical chain branching at conditions of relevance to advance engine technologies, and therefore these chemical pathways should also be considered for n-alkanes with 6 or more carbon atoms. © 2015 The Combustion Institute.en
dc.description.sponsorshipThe research reported in this publication 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). We are grateful for scientific discussions with researchers at Lawrence Livermore National Laboratory (William J. Pitz, Marco Mehl, and Charles K. Westbrook) and National University of Ireland Galway (Henry J. Curran, John Bugler, and Kuiwen Zhang).en
dc.publisherElsevier BVen
dc.relation.urlhttp://api.elsevier.com/content/search/scidir?query=pii%28S0010218015004630%29&view=STANDARDen
dc.subjectAlternative isomerizationen
dc.subjectAtmospheric oxidationen
dc.subjectAuto-oxidationen
dc.subjectChain branchingen
dc.subjectPeroxy chemistryen
dc.titleThird O2 addition reactions promote the low-temperature auto-ignition of n-alkanesen
dc.typeArticleen
dc.contributor.departmentClean Combustion Research Centeren
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalCombustion and Flameen
kaust.authorWang, Zhandongen
kaust.authorSarathy, Manien
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