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dc.contributor.authorWang, Zhandong
dc.contributor.authorMohamed, Samah
dc.contributor.authorZhang, Lidong
dc.contributor.authorMoshammer, Kai
dc.contributor.authorPopolan-Vaida, Denisia M.
dc.contributor.authorShankar, Vijai
dc.contributor.authorLucassen, Arnas
dc.contributor.authorRuwe, Lena
dc.contributor.authorHansen, Nils
dc.contributor.authorDagaut, Philippe
dc.contributor.authorSarathy, Mani
dc.date.accessioned2017-01-02T09:08:25Z
dc.date.available2017-01-02T09:08:25Z
dc.date.issued2016-09-24
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.
dc.identifier.issn1540-7489
dc.identifier.doi10.1016/j.proci.2016.06.085
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.
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.
dc.publisherElsevier BV
dc.relation.urlhttp://www.sciencedirect.com/science/article/pii/S1540748916301432
dc.subjectAlternative isomerization
dc.subjectAuto-oxidation
dc.subjectHighly oxidized multifunctional molecules
dc.subjectPeroxides
dc.subjectSynchrotron VUV photoionization mass spectrometry
dc.titleNew insights into the low-temperature oxidation of 2-methylhexane
dc.typeArticle
dc.contributor.departmentChemical Engineering Program
dc.contributor.departmentClean Combustion Research Center
dc.contributor.departmentCombustion and Pyrolysis Chemistry (CPC) Group
dc.contributor.departmentMechanical Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalProceedings of the Combustion Institute
dc.contributor.institutionNational Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, PR China
dc.contributor.institutionCombustion Research Facility, Sandia National Laboratories, Livermore, CA 94551, USA
dc.contributor.institutionDepartments of Chemistry, University of California, Berkeley, CA 94720, USA
dc.contributor.institutionChemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
dc.contributor.institutionPhysikalisch-Technische Bundesanstalt, Bundesallee 100, D-38116 Braunschweig, Germany
dc.contributor.institutionDepartment of Chemistry, Bielefeld University, D-33615 Bielefeld, Germany
dc.contributor.institutionCentre National de la Recherche Scientifique (CNRS), INSIS, 1C, Avenue de la recherche scientifique, 45071 Orléans Cedex 2, France
kaust.personWang, Zhandong
kaust.personMohamed, Samah
kaust.personShankar, Vijai
kaust.personSarathy, Mani
dc.date.published-online2016-09-24
dc.date.published-print2017


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