Aromatic ring formation in opposed-flow diffusive 1,3-butadiene flames

Handle URI:
http://hdl.handle.net/10754/622274
Title:
Aromatic ring formation in opposed-flow diffusive 1,3-butadiene flames
Authors:
Moshammer, Kai; Seidel, Lars; Wang, Yu ( 0000-0001-8795-9174 ) ; Selim, Hatem; Sarathy, Mani ( 0000-0002-3975-6206 ) ; Mauss, Fabian; Hansen, Nils
Abstract:
This 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.
KAUST Department:
Clean Combustion Research Center
Citation:
Moshammer 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.
Publisher:
Elsevier BV
Journal:
Proceedings of the Combustion Institute
Issue Date:
17-Oct-2016
DOI:
10.1016/j.proci.2016.09.010
Type:
Article
ISSN:
1540-7489
Sponsors:
National Nuclear Security Administration[DE-AC04-94-AL85000]; U.S. Department of Energy[DEAC02-05CH11231]; Basic Energy Sciences; Office of Science; King Abdullah University of Science and Technology
Appears in Collections:
Articles; Clean Combustion Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorMoshammer, Kaien
dc.contributor.authorSeidel, Larsen
dc.contributor.authorWang, Yuen
dc.contributor.authorSelim, Hatemen
dc.contributor.authorSarathy, Manien
dc.contributor.authorMauss, Fabianen
dc.contributor.authorHansen, Nilsen
dc.date.accessioned2017-01-02T09:08:23Z-
dc.date.available2017-01-02T09:08:23Z-
dc.date.issued2016-10-17en
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.en
dc.identifier.issn1540-7489en
dc.identifier.doi10.1016/j.proci.2016.09.010en
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.en
dc.description.sponsorshipNational Nuclear Security Administration[DE-AC04-94-AL85000]en
dc.description.sponsorshipU.S. Department of Energy[DEAC02-05CH11231]en
dc.description.sponsorshipBasic Energy Sciencesen
dc.description.sponsorshipOffice of Scienceen
dc.description.sponsorshipKing Abdullah University of Science and Technologyen
dc.publisherElsevier BVen
dc.subject1,3-Butadieneen
dc.subjectDiffusion flameen
dc.subjectMass spectrometryen
dc.subjectModelingen
dc.subjectPAH formationen
dc.titleAromatic ring formation in opposed-flow diffusive 1,3-butadiene flamesen
dc.typeArticleen
dc.contributor.departmentClean Combustion Research Centeren
dc.identifier.journalProceedings of the Combustion Instituteen
dc.contributor.institutionCombustion Research Facility, Sandia National Laboratories, Livermore, CA 94551, USAen
dc.contributor.institutionThermodynamics and Thermal Process Engineering, Brandenburg University of Technology, Siemens-Halske-Ring 8, D-03046 Cottbus, Germanyen
dc.contributor.institutionSchool of Automotive Engineering, Wuhan University of Technology, Wuhan 430070, PR Chinaen
dc.contributor.institutionGE Poweren
kaust.authorWang, Yuen
kaust.authorSelim, Hatemen
kaust.authorSarathy, Manien
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