Experimental and modeling investigation of the low-temperature oxidation of n-heptane - Archive ouverte HAL
Article Dans Une Revue Combustion and Flame Année : 2012

Experimental and modeling investigation of the low-temperature oxidation of n-heptane

Olivier Herbinet
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Benoit Husson
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Zeynep Serinyel
Maximilien Cord
Valérie Warth
René Fournet
Pierre-Alexandre Glaude
Baptiste Sirjean
Frédérique Battin-Leclerc
Zhandong Wang
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Mingfeng Xie
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Zhanjun Cheng
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Fei Qi
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Résumé

The low-temperature oxidation of n-heptane, one of the reference species for the octane rating of gasoline, was investigated using a jet-stirred reactor and two methods of analysis: gas chromatography and synchrotron vacuum ultra-violet photo ionization mass spectrometry (SVUV-PIMS) with direct sampling through a molecular jet. The second method allowed the identification of products, such as molecules with hydroperoxy functions, which are not stable enough to be detected using gas chromatography. Mole fractions of the reactants and reaction products were measured as a function of temperature (500-1100K), at a residence time of 2s, at a pressure of 800 torr (1.06 bar) and at stoichiometric conditions. The fuel was diluted in an inert gas (fuel inlet mole fraction of 0.005). Attention was paid to the formation of reaction products involved in the low temperature oxidation of n-heptane, such as olefins, cyclic ethers, aldehydes, ketones, species with two carbonyl groups (diones) and ketohydroperoxides. Diones and ketohydroperoxides are important intermediates in the low temperature oxidation of n-alkanes but their formation have rarely been reported. Significant amounts of organic acids (acetic and propanoic acids) were also observed at low temperature. The comparison of experimental data and profiles computed using an automatically generated detailed kinetic model is overall satisfactory. A route for the formation of acetic and propanoic acids was proposed. Quantum calculations were performed to refine the consumption routes of ketohydroperoxides towards diones.
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GC_experimental_data.xlsx (27.19 Ko) Télécharger le fichier
SVUV_PIMS_data.xlsx (173.55 Ko) Télécharger le fichier
nancy_mech_heptane.txt (287.43 Ko) Télécharger le fichier
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Dates et versions

hal-00771363 , version 1 (08-01-2013)
hal-00771363 , version 2 (09-01-2013)

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Olivier Herbinet, Benoit Husson, Zeynep Serinyel, Maximilien Cord, Valérie Warth, et al.. Experimental and modeling investigation of the low-temperature oxidation of n-heptane. Combustion and Flame, 2012, 159, pp.3455-3471. ⟨10.1016/j.combustflame.2012.07.008⟩. ⟨hal-00771363v2⟩
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