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dc.contributor.authorWang, Zhandong
dc.contributor.authorChen, Bingjie
dc.contributor.authorMoshammer, Kai
dc.contributor.authorPopolan-Vaida, Denisia M.
dc.contributor.authorSioud, Salim
dc.contributor.authorShankar, Vijai
dc.contributor.authorVuilleumier, David
dc.contributor.authorTao, Tao
dc.contributor.authorRuwe, Lena
dc.contributor.authorBräuer, Eike
dc.contributor.authorHansen, Nils
dc.contributor.authorDagaut, Philippe
dc.contributor.authorKohse-Höinghaus, Katharina
dc.contributor.authorRaji, Misjudeen
dc.contributor.authorSarathy, Mani
dc.date.accessioned2017-10-30T08:39:51Z
dc.date.available2017-10-30T08:39:51Z
dc.date.issued2017-10-03
dc.identifier.citationWang Z, Chen B, Moshammer K, Popolan-Vaida DM, Sioud S, et al. (2018) n-Heptane cool flame chemistry: Unraveling intermediate species measured in a stirred reactor and motored engine. Combustion and Flame 187: 199–216. Available: http://dx.doi.org/10.1016/j.combustflame.2017.09.003.
dc.identifier.issn0010-2180
dc.identifier.doi10.1016/j.combustflame.2017.09.003
dc.identifier.urihttp://hdl.handle.net/10754/626029
dc.description.abstractThis work identifies classes of cool flame intermediates from n-heptane low-temperature oxidation in a jet-stirred reactor (JSR) and a motored cooperative fuel research (CFR) engine. The sampled species from the JSR oxidation of a mixture of n-heptane/O2/Ar (0.01/0.11/0.88) were analyzed using a synchrotron vacuum ultraviolet radiation photoionization (SVUV-PI) time-of-flight molecular-beam mass spectrometer (MBMS) and an atmospheric pressure chemical ionization (APCI) Orbitrap mass spectrometer (OTMS). The OTMS was also used to analyze the sampled species from a CFR engine exhaust. Approximately 70 intermediates were detected by the SVUV-PI-MBMS, and their assigned molecular formulae are in good agreement with those detected by the APCI-OTMS, which has ultra-high mass resolving power and provides an accurate elemental C/H/O composition of the intermediate species. Furthermore, the results show that the species formed during the partial oxidation of n-heptane in the CFR engine are very similar to those produced in an ideal reactor, i.e., a JSR.The products can be classified by species with molecular formulae of C7H14Ox (x = 0–5), C7H12Ox (x = 0–4), C7H10Ox (x = 0–4), CnH2n (n = 2–6), CnH2n−2 (n = 4–6), CnH2n+2O (n = 1–4), CnH2nO (n = 1–6), CnH2n−2O (n = 2–6), CnH2n−4O (n = 4–6), CnH2n+2O2 (n = 0–4, 7), CnH2nO2 (n = 1–6), CnH2n−2O2 (n = 2–6), CnH2n−4O2 (n = 4–6), and CnH2nO3 (n = 3–6). The identified intermediate species include alkenes, dienes, aldehyde/keto compounds, olefinic aldehyde/keto compounds, diones, cyclic ethers, peroxides, acids, and alcohols/ethers. Reaction pathways forming these intermediates are proposed and discussed herein. These experimental results are important in the development of more accurate kinetic models for n-heptane and longer-chain alkanes.
dc.description.sponsorshipThis work was initiated by the Clean Combustion Research Center with funding from King Abdullah University of Science and Technology (KAUST), Office of Sponsored Research (OSR) under Award No. 767 OSR-2016-CRG5-3022, and Saudi Aramco under the FUELCOM program. The work of N.H. and K.M. was supported by Division of Chemical Sciences, Geosciences and Biosciences, BES/USDOE. D.M.P.V. was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-05CH11231, the gas phase chemical physics program through the Chemical Sciences Division of Lawrence Berkeley National Laboratory (LBNL). L.R., E.B., and K.K.H. are grateful for German DFG project under contract KO1363/31-1. P.D. has received funding from European Research Council under FP7/2007-2013/ERC grant 291049-2G-CSafe. Tao Tao is supported by China Scholarship Council (Grant No. 201506210349). Z. Wang wishes to thank Dr. Jean-Baptiste Masurier for his help in the CFR engine experiment and discussion. Sandia is a multi-mission laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration under contract DE-AC04-94-AL85000. The Advanced Light Source is supported by the Director, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
dc.publisherElsevier BV
dc.relation.urlhttp://www.sciencedirect.com/science/article/pii/S0010218017303334
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Combustion and Flame. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Combustion and Flame, [, , (2017-10-03)] DOI: 10.1016/j.combustflame.2017.09.003 . © 2017. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subjectn-heptane
dc.subjectAuto-oxidation
dc.subjectPeroxides
dc.subjectSynchrotron VUV photoionization mass spectrometry
dc.subjectAPCI Orbitrap mass spectrometry
dc.titlen-Heptane cool flame chemistry: Unraveling intermediate species measured in a stirred reactor and motored engine
dc.typeArticle
dc.contributor.departmentAnalytical Chemistry Core Lab
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.departmentOrganics
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalCombustion and Flame
dc.eprint.versionPost-print
dc.contributor.institutionCombustion Research Facility, Sandia National Laboratories, Livermore, CA 94551, USA
dc.contributor.institutionChemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
dc.contributor.institutionDepartment of Chemistry, University of California, Berkeley, CA 94720, USA
dc.contributor.institutionCenter for Combustion Energy and Department of Thermal Engineering, Tsinghua University, Beijing 100084, PR China
dc.contributor.institutionDepartment of Chemistry, Bielefeld University, D-33615 Bielefeld, Germany
dc.contributor.institutionCentre National de la Recherche Scientifique (CNRS), INSIS, 1C, 45071 Orléans Cedex 2, France
kaust.personWang, Zhandong
kaust.personChen, Bingjie
kaust.personSioud, Salim
kaust.personShankar, Vijai
kaust.personRaji, Misjudeen
kaust.personSarathy, Mani
dc.date.published-online2017-10-03
dc.date.published-print2018-01


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