Experimental study of the structure of a rich premixed 1,3-butadiene/CH4/O2/Ar flame

Gueniche, Hadj-Ali; Glaude, Pierre‐Alexandre; Fournet, René; Battin‐Leclerc, Frédérique

doi:10.1007/s10573-006-0104-9

Cited by 3 publications

(7 citation statements)

References 12 publications

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“…With regard to aromatics formation in 1,3-C 4 H 6 flames, the importance of various pathways was discussed in the literature [2][3][4][5][6][7][8]. The formation of aromatic species has been described by Granata et al [5], who modeled opposed-flow flame structures obtained by Olten and Senkan [4].…”

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confidence: 99%

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

Moshammer

Seidel

Wang

et al. 2017

Proceedings of the Combustion Institute

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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-C 4 H 6). The chemical structures of two different 1,3-C 4 H 6 /Ar-O 2 /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. [Combust. Flame 162 (2015) 2045-2058] 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 5 chemistry description in the mechanism. In particular, benzene is found to be formed mainly via fulvene through the reactions of the C 4 H 5 isomers with C 2 H 2. The n-C 4 H 5 radical reacts with CH 3 forming 1,3-pentadiene (C 5 H 8), which is 3 subsequently oxidized to form the naphthalene precursor cyclopentadienyl (C 5 H 5). Oxidation of naphthalene is predicted to be a contributor to the formation of phenylacetylene (C 8 H 6), indicating that consumption reactions can be of similar importance as molecular growth reactions.

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confidence: 99%

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

Moshammer

Seidel

Wang

et al. 2017

Proceedings of the Combustion Institute

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“…The mechanism that was proposed to model the oxidation of allene, propyne, 1-3-butadiene and cyclopentene includes an up dated version of the mechanism that was built to model the oxidation of C 3 -C 4 unsaturated hydrocarbons [8,9,11,12], our previous mechanisms of the oxidation of benzene [13] and toluene [14] and a new mechanism for the oxidation of cyclopentene [10]. Thermochemical data were estimated using the software THERGAS developed in our laboratory [15], which is based on the additivity methods proposed by Benson [16].…”

Section: Description Of the Detailed Kinetic Modelmentioning

confidence: 99%

“…Reaction base for the oxidation of C3-C4 unsaturated hydrocarbons [8,9] This C 3 -C 4 reaction base, which was described in details in previous papers [8,9], was built from a review of the recent literature and is an extension of our previous C 0 -C 2 reaction base [17] (6 isomers), as well as some reactions for linear and branched C 5 compounds and the formation of benzene. In this reactions base, pressure-dependent rate constants follow the formalism proposed by Troe [18] and efficiency coefficients have been included.…”

Section: Description Of the Detailed Kinetic Modelmentioning

confidence: 99%

“…The reactions of cyclopentadiene were part of the mechanism for the oxidation of benzene, but reactions for the consumption of methylcyclopentene and methylcyclopentadiene, obtained by recombination of cyclopentadienyl and methyl radicals had to be added. [8,9,10] In order to investigate the relative importance of the different channels, the formation of aromatic compounds was considered through the C 3 , the C 4 and the C 5 pathways:…”

Section: Mechanisms For the Oxidation Of Benzene And Toluenementioning

confidence: 99%

“…In a recent paper [8], we have investigated the reactions of allene and propyne, as they are precursors of propargyl radicals, which have an important role in forming benzene. In a second part [9], we have analyzed the reaction of 1,3-butadiene in a methane flame and putted in evidence an important production of benzene due to reactions of C 4 compounds under these particular conditions. To finish this work, we have studied the reactions of cyclopentene, which is a source of C 5 radicals [10].…”

Section: Introductionmentioning

confidence: 99%

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A comparative study of the formation of aromatics in rich methane flames doped by unsaturated compounds

Gueniche

Biet

Glaude

et al. 2009

Fuel

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For a better modeling of the importance of the different channels leading to the first aromatic ring, we have compared the structures of laminar rich premixed methane flames doped with several unsaturated hydrocarbons: allene and propyne, because they are precursors of propargyl radicals which are well known as having an important role in forming benzene, 1,3-butadiene to put in evidence a possible production of benzene due to reactions of C 4 compounds, and, finally, cyclopentene which is a source of cyclopentadienylmethylene radicals which in turn are expected to easily isomerizes to give benzene. These flames have been stabilized on a burner at a pressure of 6.7 kPa (50 Torr) using argon as dilutant, for equivalence ratios (φ) from 1.55 to 1.79. A unique mechanism, including the formation and decomposition of benzene and toluene, has been used to model the oxidation of allene, propyne, 1,3-butadiene and cyclopentene. The main reaction pathways of aromatics formation have been derived from reaction rate and sensitivity analyses and have been compared for the three types of additives. These combined analyses and comparisons can only been performed when a unique mechanism is available for all the studied additives.

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Experimental and modeling study of the autoignition of cyclopentene

Yahyaoui

Hakka

Glaude

et al. 2007

Int J of Chemical Kinetics

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Ignition delay times of cyclopentene-oxygen-argon mixtures were measured behind reflected shock waves. Mixtures contained 0.5 or 1 % of hydrocarbons for equivalence ratios ranging from 0.5 to 1.5. Reflected shock waves conditions were: temperatures from 1300 to 1700 K and pressures from 7 to 9 atm. When comparing to previous results obtained under similar conditions, it can be observed that the reactivity of cyclopentene is much lower than that of cyclohexene, but very close to that of cyclopentane. A kinetic mechanism recently proposed for the combustion of cyclopentene in a flame has been used to model these results and a satisfactory agreement has been obtained. The main reaction pathways have been derived from flow rate, simulated temporal profiles of products and sensitivity analyses.

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Experimental study of the structure of a rich premixed 1,3-butadiene/CH4/O2/Ar flame

Cited by 3 publications

References 12 publications

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

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

A comparative study of the formation of aromatics in rich methane flames doped by unsaturated compounds

Experimental and modeling study of the autoignition of cyclopentene

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