Kinetic investigations of the reactions of toluene and of p-xylene with molecular oxygen between 1050 and 1400 K

Eng, Ronald A.; Fittschen, Christa; Gebert, Andreas; Hibomvschi, P.; Hippler, H.; Unterreiner, Andreas‐Neil

doi:10.1016/s0082-0784(98)80407-4

Cited by 29 publications

(25 citation statements)

References 12 publications

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“…It is clear, however, that reactions of the phenyl and benzyl radicals will play important roles in the oxidation of these higher molecular weight species [66]. For example, the oxidation of side chains on singlering aromatics typically occurs first, followed by further oxidation of the remaining ring.…”

Section: Cyclo-paraffinsmentioning

confidence: 99%

Development of an Experimental Database and Kinetic Models for Surrogate Diesel Fuels

Farrell¹,

Cernansky²,

Dryer³

et al. 2007

SAE Technical Paper Series

326

241

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Section: Cyclo-paraffinsmentioning

confidence: 99%

Development of an Experimental Database and Kinetic Models for Surrogate Diesel Fuels

Farrell¹,

Cernansky²,

Dryer³

et al. 2007

SAE Technical Paper Series

326

241

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“…Two different stainless steel shock tubes were used, a 81 mm inner diameter tube located in Kiel for HCO radical and (CHO) 2 detection 10,23 and a 98.5 mm tube located in Karlsruhe for H atom detection. 24,25 Both shock tubes were driven with hydrogen or hydrogen-nitrogen mixtures by pressure bursting of thin aluminium diaphragms. Experimental conditions behind the shock waves were obtained from the initial conditions of the test gas and the shock wave velocity, which was measured by four fast piezo-electric sensors.…”

Section: Experimental 21 Shock Tubes and Gas Mixturesmentioning

confidence: 99%

HCO formation in the thermal unimolecular decomposition of glyoxal: rotational and weak collision effects

Friedrichs

Colberg

Dammeier

et al. 2008

Phys. Chem. Chem. Phys.

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The multi-channel thermal unimolecular decomposition of glyoxal was experimentally investigated in the temperature range 1106 K < T < 2320 K and at total densities of 1.7 x 10(-6) mol cm(-3) < rho < 1.9 x 10(-5) mol cm(-3) by monitoring HCO (frequency modulation spectroscopy, FMS), (CHO)(2) (UV absorption), and H atom (atom resonance absorption spectroscopy, H-ARAS) concentration-time profiles behind shock waves. With a branching fraction of 48% at T = 2300 K and rho = 1.6 x 10(-5) mol cm(-3), the so-far-neglected, energetically unfavourable HCO-forming decomposition channel, (CHO)(2)--> 2HCO, was found to play a crucial role and in fact represents the major decomposition pathway at high temperatures and high total densities. A theoretical analysis of the experimental results in terms of Rice-Ramsperger-Kassel-Marcus theory (RRKM), the simplified statistical adiabatic channel model (SACM), and an energy-grained master equation (ME) was based on input parameters from ab initio calculations (G3 and MP2/6-311G(d,p)) and literature data on branching ratios from collision-free photolysis experiments. A consistent description of the temperature and density dependences was achieved, revealing that both rotational and weak collision effects are reflected in the measured branching ratios. Overall, a product channel switching occurs with the CH(2)O-forming channel, (CHO)(2)--> CH(2)O + CO, dominating at low temperatures/densities and the HCO-forming channel dominating at high temperatures/densities. Additionally, the so-called triple-whammy channel, (CHO)(2)--> 2CO + H(2), significantly contributes to the total decomposition rate at intermediate temperatures/densities whereas the HCOH-forming pathway, (CHO)(2)--> HCOH + CO, is predicted to be the least important one. The temperature and pressure dependences of the different decomposition channels are parametrized in terms of two-dimensional Chebyshev polynomials.

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“…Propagation reactions proceed via H-atom abstraction by atoms and radicals yielding benzyl. The kinetics of reactions (732) and (733) were recently measured by Eng et al 33 We used their kinetic results here. The rate constant for reaction (734) was derived from a fit to the available measurements.…”

Section: Modelingmentioning

confidence: 99%

Oxidation, ignition and combustion of toluene: Experimental and detailed chemical kinetic modelingElectronic supplementary information (ESI) available: Arrhenius parameters for reactions. See http://www.rsc.org/suppdata/cp/b1/b110282f/

Dagaut

Pengloan

Ristori

2002

Phys. Chem. Chem. Phys.

154

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Kinetic investigations of the reactions of toluene and of p-xylene with molecular oxygen between 1050 and 1400 K

Cited by 29 publications

References 12 publications

Development of an Experimental Database and Kinetic Models for Surrogate Diesel Fuels

Development of an Experimental Database and Kinetic Models for Surrogate Diesel Fuels

HCO formation in the thermal unimolecular decomposition of glyoxal: rotational and weak collision effects

Oxidation, ignition and combustion of toluene: Experimental and detailed chemical kinetic modelingElectronic supplementary information (ESI) available: Arrhenius parameters for reactions. See http://www.rsc.org/suppdata/cp/b1/b110282f/

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