title: Experimental study and detailed modeling of toluene degradation in a low-pressure stoichiometric premixed CH4/O2/N2 flame.
abstract: Temperature and mole fraction profiles have been measured in laminar stoichiometric premixed CH4/O2/N2 and CH4/1.5%C6H5CH3/O2/N2 flames at low pressure (0.0519 bar) by using thermocouple, molecular beam/mass spectrometry (MB/MS), and gas chromatography/mass spectrometry (GC/MS) techniques. The present study completes our previous work performed on the thermal degradation of benzene in CH4/O2/N2 operating at similar conditions. Mole fraction profiles of reactants, final products, and reactive and stable intermediate species have been analyzed. The main intermediate aromatic species analyzed in the methane-toluene flame were benzene, phenol, ethylbenzene, benzylalcohol, styrene, and benzaldehyde. These new experimental results have been modeled with our previous model including submechanisms for aromatics (benzene up to p-xylene) and aliphatic (C1 up to C7) oxidation. Good agreement has been observed for the main species analyzed. The main reaction paths governing the degradation of toluene in the methane flame were identified, and it occurs mainly via the formation of benzene (C6H5CH3 + H = C6H6 + CH3) and benzyl radical (C6H5CH3 + H = C6H5CH2 + H2). Due to the abundance of methyl radicals, it was observed that recombination of benzyl and methyl is responsible for main monosubstitute aromatic species analyzed in the methane-toluene flame. The oxidation of these substitute species led to cyclopentadienyl radical as observed in a methane-benzene flame.
authors: Physicochimie des Processus de Combustion et de l'Atmosphère, UMR CNRS 8522 PC2A, Université des Sciences et Technologies de Lille, 59655 Villeneuve d'Ascq Cedex, France. abderrahman.el-bakali@univ-lille1.fr
authors: A El
authors: AE
authors: Bakali
authors: L
authors: L
authors: Dupont
authors: B
authors: B
authors: Lefort
authors: N
authors: N
authors: Lamoureux
authors: J F
authors: JF
authors: Pauwels
authors: M
authors: M
authors: Montero
mesh_terms: D000114:Acetylene / Q000737:chemistry; D001673:Biodegradation, Environmental; D004980:Ethane / Q000737:chemistry; D005030:Ethylenes / Q000737:chemistry; D005390:Fires; D006838:Hydrocarbons / Q000737:chemistry; D008697:Methane / Q000737:chemistry* / Q000378:metabolism; D008956:Models, Chemical; D009584:Nitrogen / Q000737:chemistry* / Q000378:metabolism; D010084:Oxidation-Reduction; D010100:Oxygen / Q000737:chemistry* / Q000378:metabolism; D011312:Pressure; D013696:Temperature; D014050:Toluene / Q000737:chemistry* / Q000378:metabolism
chemical_list: D005030:Ethylenes; D006838:Hydrocarbons; D014050:Toluene; C036216:ethylene; D004980:Ethane; D009584:Nitrogen; D000114:Acetylene; D008697:Methane; D010100:Oxygen