New insights into the low-temperature oxidation of 2-methylhexane

Handle URI:
http://hdl.handle.net/10754/622317
Title:
New insights into the low-temperature oxidation of 2-methylhexane
Authors:
Wang, Zhandong ( 0000-0003-1535-2319 ) ; Mohamed, Samah; Zhang, Lidong; Moshammer, Kai; Popolan-Vaida, Denisia M.; Shankar, Vijai; Lucassen, Arnas; Ruwe, Lena; Hansen, Nils; Dagaut, Philippe; Sarathy, Mani ( 0000-0002-3975-6206 )
Abstract:
In this work, we studied the low-temperature oxidation of a stoichiometric 2-methylhexane/O2/Ar mixture in a jet-stirred reactor coupled with synchrotron vacuum ultraviolet photoionization molecular-beam mass spectrometry. The initial gas mixture was composed of 2% 2-methyhexane, 22% O2 and 76% Ar and the pressure of the reactor was kept at 780Torr. Low-temperature oxidation intermediates with two to five oxygen atoms were observed. The detection of C7H14O5 and C7H12O4 species suggests that a third O2 addition process occurs in 2-methylhexane low-temperature oxidation. A detailed kinetic model was developed that describes the third O2 addition and subsequent reactions leading to C7H14O5 (keto-dihydroperoxide and dihydroperoxy cyclic ether) and C7H12O4 (diketo-hydroperoxide and keto-hydroperoxy cyclic ether) species. The kinetics of the third O2 addition reactions are discussed and model calculations were performed that reveal that third O2 addition reactions promote 2-methylhexane auto-ignition at low temperatures. © 2016 The Combustion Institute.
KAUST Department:
Clean Combustion Research Center
Citation:
Wang Z, Mohamed SY, Zhang L, Moshammer K, Popolan-Vaida DM, et al. (2016) New insights into the low-temperature oxidation of 2-methylhexane. Proceedings of the Combustion Institute. Available: http://dx.doi.org/10.1016/j.proci.2016.06.085.
Publisher:
Elsevier BV
Journal:
Proceedings of the Combustion Institute
Issue Date:
24-Sep-2016
DOI:
10.1016/j.proci.2016.06.085
Type:
Article
ISSN:
1540-7489
Sponsors:
This work was supported by: King Abdullah University of Science and Technology (KAUST) and Saudi Aramco under the FUELCOM program; National Key Scientific Instruments and Equipment Development Program of China2012YQ22011305; Department of Energy Gas Phase Chemical Physics Program at Lawrence Berkeley National LaboratoryDEAC02-05CH11231; German DFG ProjectKo1363/31-1; European Research Council under FP7/2007-2013/ERC Grant 291049-2G-CSafe; Sandia Corporation, a Lockheed Martin Company, and under National Nuclear Security Administration Contract DE-AC04-94-AL85000. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract no. DEAC02-05CH11231.
Additional Links:
http://www.sciencedirect.com/science/article/pii/S1540748916301432
Appears in Collections:
Articles; Clean Combustion Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorWang, Zhandongen
dc.contributor.authorMohamed, Samahen
dc.contributor.authorZhang, Lidongen
dc.contributor.authorMoshammer, Kaien
dc.contributor.authorPopolan-Vaida, Denisia M.en
dc.contributor.authorShankar, Vijaien
dc.contributor.authorLucassen, Arnasen
dc.contributor.authorRuwe, Lenaen
dc.contributor.authorHansen, Nilsen
dc.contributor.authorDagaut, Philippeen
dc.contributor.authorSarathy, Manien
dc.date.accessioned2017-01-02T09:08:25Z-
dc.date.available2017-01-02T09:08:25Z-
dc.date.issued2016-09-24en
dc.identifier.citationWang Z, Mohamed SY, Zhang L, Moshammer K, Popolan-Vaida DM, et al. (2016) New insights into the low-temperature oxidation of 2-methylhexane. Proceedings of the Combustion Institute. Available: http://dx.doi.org/10.1016/j.proci.2016.06.085.en
dc.identifier.issn1540-7489en
dc.identifier.doi10.1016/j.proci.2016.06.085en
dc.identifier.urihttp://hdl.handle.net/10754/622317-
dc.description.abstractIn this work, we studied the low-temperature oxidation of a stoichiometric 2-methylhexane/O2/Ar mixture in a jet-stirred reactor coupled with synchrotron vacuum ultraviolet photoionization molecular-beam mass spectrometry. The initial gas mixture was composed of 2% 2-methyhexane, 22% O2 and 76% Ar and the pressure of the reactor was kept at 780Torr. Low-temperature oxidation intermediates with two to five oxygen atoms were observed. The detection of C7H14O5 and C7H12O4 species suggests that a third O2 addition process occurs in 2-methylhexane low-temperature oxidation. A detailed kinetic model was developed that describes the third O2 addition and subsequent reactions leading to C7H14O5 (keto-dihydroperoxide and dihydroperoxy cyclic ether) and C7H12O4 (diketo-hydroperoxide and keto-hydroperoxy cyclic ether) species. The kinetics of the third O2 addition reactions are discussed and model calculations were performed that reveal that third O2 addition reactions promote 2-methylhexane auto-ignition at low temperatures. © 2016 The Combustion Institute.en
dc.description.sponsorshipThis work was supported by: King Abdullah University of Science and Technology (KAUST) and Saudi Aramco under the FUELCOM program; National Key Scientific Instruments and Equipment Development Program of China2012YQ22011305; Department of Energy Gas Phase Chemical Physics Program at Lawrence Berkeley National LaboratoryDEAC02-05CH11231; German DFG ProjectKo1363/31-1; European Research Council under FP7/2007-2013/ERC Grant 291049-2G-CSafe; Sandia Corporation, a Lockheed Martin Company, and under National Nuclear Security Administration Contract DE-AC04-94-AL85000. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract no. DEAC02-05CH11231.en
dc.publisherElsevier BVen
dc.relation.urlhttp://www.sciencedirect.com/science/article/pii/S1540748916301432en
dc.subjectAlternative isomerizationen
dc.subjectAuto-oxidationen
dc.subjectHighly oxidized multifunctional moleculesen
dc.subjectPeroxidesen
dc.subjectSynchrotron VUV photoionization mass spectrometryen
dc.titleNew insights into the low-temperature oxidation of 2-methylhexaneen
dc.typeArticleen
dc.contributor.departmentClean Combustion Research Centeren
dc.identifier.journalProceedings of the Combustion Instituteen
dc.contributor.institutionNational Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, PR Chinaen
dc.contributor.institutionCombustion Research Facility, Sandia National Laboratories, Livermore, CA 94551, USAen
dc.contributor.institutionDepartments of Chemistry, University of California, Berkeley, CA 94720, USAen
dc.contributor.institutionChemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USAen
dc.contributor.institutionPhysikalisch-Technische Bundesanstalt, Bundesallee 100, D-38116 Braunschweig, Germanyen
dc.contributor.institutionDepartment of Chemistry, Bielefeld University, D-33615 Bielefeld, Germanyen
dc.contributor.institutionCentre National de la Recherche Scientifique (CNRS), INSIS, 1C, Avenue de la recherche scientifique, 45071 Orléans Cedex 2, Franceen
kaust.authorWang, Zhandongen
kaust.authorMohamed, Samahen
kaust.authorShankar, Vijaien
kaust.authorSarathy, Manien
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