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dc.contributor.authorMoshammer, Kai
dc.contributor.authorSeidel, Lars
dc.contributor.authorWang, Yu
dc.contributor.authorSelim, Hatem
dc.contributor.authorSarathy, Mani
dc.contributor.authorMauss, Fabian
dc.contributor.authorHansen, Nils
dc.date.accessioned2017-01-02T09:08:23Z
dc.date.available2017-01-02T09:08:23Z
dc.date.issued2016-10-17
dc.identifier.citationMoshammer K, Seidel L, Wang Y, Selim H, Sarathy SM, et al. (2016) Aromatic ring formation in opposed-flow diffusive 1,3-butadiene flames. Proceedings of the Combustion Institute. Available: http://dx.doi.org/10.1016/j.proci.2016.09.010.
dc.identifier.issn1540-7489
dc.identifier.doi10.1016/j.proci.2016.09.010
dc.identifier.urihttp://hdl.handle.net/10754/622274
dc.description.abstractThis paper is concerned with the formation of one- and two-ring aromatic species in near atmospheric-pressure opposed-flow diffusion flames of 1,3-butadiene (1,3-CH). The chemical structures of two different 1,3-CH/Ar-O/Ar flames were explored using flame-sampling molecular-beam mass spectrometry with both electron and single-photon ionization. We provide mole fraction profiles of 47 components as function of distance from the fuel outlet and compare them to chemically detailed modeling results. To this end, the hierarchically developed model described by Seidel et al. [16] has been updated to accurately comprise the chemistry of 1,3-butadiene. Generally a very good agreement is observed between the experimental and modeling data, allowing for a meaningful reaction path analysis. With regard to the formation of aromatic species up to naphthalene, it was essential to improve the fulvene and the C chemistry description in the mechanism. In particular, benzene is found to be formed mainly via fulvene through the reactions of the CH isomers with CH The n-CH radical reacts with CH forming 1,3-pentadiene (CH), which is subsequently oxidized to form the naphthalene precursor cyclopentadienyl (CH). Oxidation of naphthalene is predicted to be a contributor to the formation of phenylacetylene (CH), indicating that consumption reactions can be of similar importance as molecular growth reactions.
dc.description.sponsorshipNational Nuclear Security Administration[DE-AC04-94-AL85000]
dc.description.sponsorshipU.S. Department of Energy[DEAC02-05CH11231]
dc.description.sponsorshipBasic Energy Sciences
dc.description.sponsorshipOffice of Science
dc.description.sponsorshipKing Abdullah University of Science and Technology
dc.publisherElsevier BV
dc.subject1,3-Butadiene
dc.subjectDiffusion flame
dc.subjectMass spectrometry
dc.subjectModeling
dc.subjectPAH formation
dc.titleAromatic ring formation in opposed-flow diffusive 1,3-butadiene flames
dc.typeArticle
dc.contributor.departmentChemical Engineering Program
dc.contributor.departmentClean Combustion Research Center
dc.contributor.departmentCombustion and Pyrolysis Chemistry (CPC) Group
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalProceedings of the Combustion Institute
dc.contributor.institutionCombustion Research Facility, Sandia National Laboratories, Livermore, CA 94551, USA
dc.contributor.institutionThermodynamics and Thermal Process Engineering, Brandenburg University of Technology, Siemens-Halske-Ring 8, D-03046 Cottbus, Germany
dc.contributor.institutionSchool of Automotive Engineering, Wuhan University of Technology, Wuhan 430070, PR China
dc.contributor.institutionGE Power
kaust.personWang, Yu
kaust.personSelim, Hatem
kaust.personSarathy, Mani
dc.date.published-online2016-10-17
dc.date.published-print2017


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