Journal Article

Structure of an n-heptane/toluene flame: Molecular beam mass spectrometry and computer simulation investigations

Dmitriev, A. M, Slavinskaya, N. A, Knyazkov, D. A, Korobeinichev, O. P, Riedel, U, Shmakov, A. G

2016

Overview

Molecular beam mass spectrometry was used to measure mole fraction profiles of the reactants, major reaction products and intermediates, including precursors of polycyclic aromatic hydrocarbons, in a premixed fuel-rich (equivalence ratio of 1.75) n-heptane/toluene/O2/Ar flame stabilized on a flat burner at atmospheric pressure. The ratio of the liquid volumes in the n-heptane/toluene mixture was 7: 3. The chemical structure of the flame was modeled using a detailed mechanism of chemical reactions tested against experimental data of other authors on n-heptane/toluene flames and comprising the reactions of formation of polycyclic aromatic hydrocarbons. The mechanism was extended with cross-reactions involving derivatives of n-heptane and toluene. Overall, the new experimental data are in satisfactory agreement with the numerical simulation results; however, there are differences between the measured and calculated mole fraction profiles of some species. Analysis shows that in the n-heptane/toluene flame, the main reactions leading to the formation of low-aromatic compounds (benzene and phenyl) are reactions typical of the pure toluene flame.

• Publisher: Springer Nature B.V
• Subject: Aromatic compounds / Benzene / Chemical reactions / Computer simulation / Equivalence ratio / Heptanes / Mass spectrometry / Molecular beams / Polycyclic aromatic hydrocarbons / Reaction products / Scientific imaging / Toluene