Publications Details

Aromatic ring formation in opposed-flow diffusive 1,3-butadiene flames

Moshammer, Kai F.; Seidel, Lars; Wang, Yu; Selim, Hatem; Sarathy, S.M.; Mauss, Fabian; Hansen, Nils H.

The formation of one- and two-ring aromatic species in near atmospheric- pressure opposed-flow diffusion flames of 1,3-butadiene (1,3-C4 H6 ) was studied. The chemical structures of two different 1,3-C4 H6 /Ar-O2/Ar flames were studied using flame-sampling molecular-beam mass spectrometry with both electron and single-photon ionization. Generally a very good agreement was observed between the experimental and modelling data, allowing for a meaningful reaction path analysis. In the formation of aromatic species up to naphthalene, it was essential to improve the fulvene and the C5 chemistry description in the mechanism. Benzene was formed mainly via fulvene through the reactions of the C4H5 isomers with C2H2. The n-C4H5 radical reacted with CH3 forming 1,3-pentadiene (C5H8), which was subsequently oxidized to form the naphthalene precursor cyclopentadienyl (C5H5). Oxidation of naphthalene is predicted to be a contributor to the formation of phenylacetylene (C8H6), implying that consumption reactions can be of the same importance as molecular growth reactions.