A combined experimental and modeling study is performed to clarify the isomer-specific combustion chemistry inflames fueled by the C(3)H(4) isomers allene and propyne. To this end, mole fraction profiles of several flame species in stoichiometric allene (propyne)/O(2)/Ar flames are analyzed by means of a chemical kinetic model, The premixed flames are stabilized on a flat-flame burner under a reduced pressure of 25 Torr (=33.3 mbar). Quantitative species profiles are determined by flame-sampling molecular-beam mass spectrometry, and the isomer-specific flame compositions are unraveled by employing photoionization with tunable vacuum-ultraviolet synchrotron radiation. The temperature profiles are measured by OH laser-induced fluorescence. Experimental and modeled mole fraction profiles of selected flame species are discussed with respect to the isomer-specific combustion chemistry in both flames. The emphasis is put on main reaction pathways of fuel consumption, of allene and propyne isomerization, and of isomer-specific formation of C(6) aromatic species. The present model includes the latest theoretical rate coefficients for reactions on a C(3)H(5) potential [J.A. Miller, J.P. Senosiain, S.J. Klippenstem, Y. Georgievskii, J. Phys. Chem. A 112 (2008) 9429-9438] and for the propargyl recombination reactions [Y. Georgievskii, S.J. Klippenstein, J.A. Miller, Phys. Chem. Chem. Phys. 9 (2007) 4259-4268]. Larger peak mole fractions of propargyl, allyl, and benzene are observed in the allene flame than in the propyne flame. In these flames virtually all of the benzene is formed by the propargyl recombination reaction.
Hansen, Nils, Miller, James A., Westmoreland, Phillip R., Kasper, Tina, Kohse-Höinghaus, Katharina, Wang, Juan, & Cool, Terrill A. (2009). Isomer-specific combustion chemistry in allene and propyne flames. Combustion and Flame, 156(11). https://doi.org/10.1016/j.combustflame.2009.07.014
Hansen, Nils, Miller, James A., Westmoreland, Phillip R., et al., "Isomer-specific combustion chemistry in allene and propyne flames," Combustion and Flame 156, no. 11 (2009), https://doi.org/10.1016/j.combustflame.2009.07.014
@article{osti_1060504,
author = {Hansen, Nils and Miller, James A. and Westmoreland, Phillip R. and Kasper, Tina and Kohse-Höinghaus, Katharina and Wang, Juan and Cool, Terrill A.},
title = {Isomer-specific combustion chemistry in allene and propyne flames},
annote = {A combined experimental and modeling study is performed to clarify the isomer-specific combustion chemistry inflames fueled by the C(3)H(4) isomers allene and propyne. To this end, mole fraction profiles of several flame species in stoichiometric allene (propyne)/O(2)/Ar flames are analyzed by means of a chemical kinetic model, The premixed flames are stabilized on a flat-flame burner under a reduced pressure of 25 Torr (=33.3 mbar). Quantitative species profiles are determined by flame-sampling molecular-beam mass spectrometry, and the isomer-specific flame compositions are unraveled by employing photoionization with tunable vacuum-ultraviolet synchrotron radiation. The temperature profiles are measured by OH laser-induced fluorescence. Experimental and modeled mole fraction profiles of selected flame species are discussed with respect to the isomer-specific combustion chemistry in both flames. The emphasis is put on main reaction pathways of fuel consumption, of allene and propyne isomerization, and of isomer-specific formation of C(6) aromatic species. The present model includes the latest theoretical rate coefficients for reactions on a C(3)H(5) potential [J.A. Miller, J.P. Senosiain, S.J. Klippenstem, Y. Georgievskii, J. Phys. Chem. A 112 (2008) 9429-9438] and for the propargyl recombination reactions [Y. Georgievskii, S.J. Klippenstein, J.A. Miller, Phys. Chem. Chem. Phys. 9 (2007) 4259-4268]. Larger peak mole fractions of propargyl, allyl, and benzene are observed in the allene flame than in the propyne flame. In these flames virtually all of the benzene is formed by the propargyl recombination reaction.},
doi = {10.1016/j.combustflame.2009.07.014},
url = {https://www.osti.gov/biblio/1060504},
journal = {Combustion and Flame},
issn = {ISSN 0010-2180},
number = {11},
volume = {156},
place = {United States},
publisher = {Elsevier},
year = {2009},
month = {11}}