Oxidation of small alkenes at high temperature

Heyberger, Barbara; Belmekki, Najib; Conraud, Valérie; Glaude, Pierre‐Alexandre; Fournet, René; Battin‐Leclerc, Frédérique

doi:10.1002/kin.10092

Cited by 72 publications

(111 citation statements)

References 33 publications

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“…This study has also allowed us to suggest a potential formation of toluene through the addition of cyclopentadienyl radicals to acetylene. : Rate constant multiplied by 4 compared to the value estimated by using the correlations proposed by Heyberger et al [33] in the case of alkenes. d : Rate constant estimated by using the correlations proposed by Heyberger et al [33,35] in the case of alkenes.…”

Section: Comparison Between Experimental and Simulated Resultsmentioning

confidence: 99%

“…We have written the addition to the double bond of H-atoms to give cyclopentyl radicals (reaction 11) and the addition of OH [32]. The rate constants for the abstractions of alkylic H-atoms were deduced from the correlations proposed by Buda et al for alkanes [34] and the rate parameters for the additions on the double bond and the abstractions of allylic and vinylic H-atoms were obtained from the structure-reactivity relationships proposed by Heyberger et al for alkenes [33,35]. For the addition of H-atoms, the high pressure limit value calculated by Sirjean et al [30] by quantum calculations for the reverse reaction leads to a overestimation of the formation of ethylene.…”

Section: Tables I and Iimentioning

confidence: 99%

“…The reactions of cyclopentenyl radicals involved isomerizations (reactions 27, 28), decompositions of cyclic and linear radicals were estimated using the structure-reactivity relationships proposed for alkenes by Heyberger et al [33,35]. The activation energies of the isomerizations of cyclic radicals have been increased by 5 kcal/mol to take into account the formation of a bicyclic transition state.…”

Section: Tables I and Iimentioning

confidence: 99%

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Rich methane premixed laminar flames doped by light unsaturated hydrocarbons

Gueniche

Glaude

Fournet

et al. 2008

Combustion and Flame

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In line with the studies presented in the parts I and II of this paper, the structure of a laminar rich premixed methane flame doped with cyclopentene has been investigated. The gases of this flame contains 15.3% (molar) of methane, 26.7% of oxygen and 2.4% cyclopentene corresponding to an equivalence ratio of 1.79 and a ratio C 5 H 8 / CH 4 of 16 %. The flame has been stabilized on a burner at a pressure of 6.7 kPa using argon as dilutant, with a gas velocity at the burner of 36 cm/s at 333 K. The temperature ranged from 627 K close to the burner up to 2027 K. Quantified species included usual methane C 0 -C 2 combustion products, but also propyne, allene, propene, propane, 1-butene, 1,3-butadiene, 1,2-butadiene, vinylacetylene, diacetylene, cyclopentadiene, 1,3-pentadiene, benzene and toluene. A new mechanism for the oxidation of cyclopentene has been proposed. The main reaction pathways of consumption of cyclopentene and of formation of benzene and toluene have been derived from flow rate analyses.

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Section: Comparison Between Experimental and Simulated Resultsmentioning

confidence: 99%

Section: Tables I and Iimentioning

confidence: 99%

Section: Tables I and Iimentioning

confidence: 99%

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Rich methane premixed laminar flames doped by light unsaturated hydrocarbons

Gueniche

Glaude

Fournet

et al. 2008

Combustion and Flame

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“…The data will be taken from the work of Nancy [186,192,[203][204], as it is the best documented source of comprehensive models for alkenes representative of those included in gasoline. The rate constants for the reactions important at high temperature, molecular reactions (ene and retro-ene reactions), unimolecular and bimolecular initiations, H-abstractions from alkenes by small radicals, isomerization of alkylic radicals, decompositions by β-scissions, can be found elsewhere [205][206][207][208].…”

Section: 4/ Elementary Steps and Associated Rate Constants Specificmentioning

confidence: 99%

Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates

Battin‐Leclerc

2008

Progress in Energy and Combustion Science

575

379

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“…k : Rate constant taken equal to that of the recombination of •H atoms with allyl radicals as proposed by Allara et al [41]. l : Rate constant estimated according to the correlation proposed for allyl radicals by Heyberger et al [26]. …”

Section: Reactions Of Ac3h4 (Ch2=c=ch2 Allene)mentioning

confidence: 99%

Rich methane premixed laminar flames doped with light unsaturated hydrocarbonsI. Allene and propyne

Gueniche

Glaude

Dayma

et al. 2006

Combustion and Flame

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The structure of three laminar premixed rich flames have been investigated: a pure methane flame and two methane flames doped by allene and propyne, respectively. The gases of the three flames contain 20.9% (molar) of methane and 33.4 % of oxygen corresponding to an equivalent ratio of 1.25 for the pure methane flame. In both doped flames, 2.49 % of C 3 H 4 was added, corresponding to a ratio C 3 H 4 / CH 4 of 12 % and an equivalent ratio of 1.55. The three flames have been stabilized on a burner at a pressure of 6.7 kPa using argon as dilutant, with a gas velocity at the burner of 36 cm/s at 333 K. The concentration profiles of stable species were measured by gas chromatography after sampling with a quartz microprobe. Quantified species included carbon monoxide and dioxide, methane, oxygen, hydrogen, ethane, ethylene, acetylene, propyne, allene, propene, propane, 1,2-butadiene, 1,3-butadiene, 1-butene, iso-butene, 1-butyne, vinylacetylene and benzene. The temperature was measured using a thermocouple in PtRh (6%)-PtRh (30%) settled inside the enclosure and ranged from 700K close to the burner up to 1850K. In order to model these new results, some improvements have been made to a mechanism previously developed in our laboratory for the reactions of C 3 -C 4 unsaturated hydrocarbons. The main reaction pathways of consumption of allene and propyne and of formation of C 6 aromatic species have been derived from flow rate analyses.Keywords : Premixed laminar flame, methane, allene, propyne, modeling. 3 INTRODUCTIONSoots and polyaromatic hydrocarbons (PAH), which are present in the exhaust gas of diesel engine, represent a high part of the urban pollution. Many efforts have then been focused on reducing the emissions of these compounds. The formation of soot precursors and PAH in combustion involves small unsaturated hydrocarbons, the chemistry of which is still very uncertain. Different reaction pathways have been proposed for the formation and the oxidation of the first aromatic compounds, involving the reactions of C 2 (acetylene), C 3 or C 4 unsaturated species [1][2][3][4][5].As the determinant role of propargyl radicals in forming benzene, the first aromatic ring, is now well accepted, it is important to better understand their reactions. With that purpose, the oxidation of allene (propadiene) and propyne has been already studied in several oxidation conditions: shock tubes [6][7][8], flow reactor [9,10], jet-stirred reactor [7,11] and premixed flames [10,11]. Previous works in flames include studies of the influence of the addition of allene on The purpose of the present paper is to experimentally investigate the structures of two premixed laminar methane flames containing propadiene and propyne, respectively, and to compare them with that of a pure methane flame containing the same mole fractions of methane and oxygen. The use of a methane flame will allow us to have a reactive mixture rich in methyl radicals and to be more representative of combustion mixtures containing larger hydrocarbons than hydrogen or ...

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Oxidation of small alkenes at high temperature

Cited by 72 publications

References 33 publications

Rich methane premixed laminar flames doped by light unsaturated hydrocarbons

Rich methane premixed laminar flames doped by light unsaturated hydrocarbons

Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates

Rich methane premixed laminar flames doped with light unsaturated hydrocarbonsI. Allene and propyne

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