C. Doute et al., REACTION-MECHANISM FOR AROMATICS FORMATION IN A LOW-PRESSURE, PREMIXED ACETYLENE-OXYGENE ARGON FLAME, Combustion science and technology, 103(1-6), 1994, pp. 153-173
This paper is aimed at validating a detailed reaction mechanism for th
e formation of the first aromatic rings (benzene and phenyl radical) i
n a rich premixed acetylene-oxygen-argon flame. Validation has been ca
rried out by confrontation of computed mole fraction profiles of stabl
e and labile species against experimental results. With only specific
changes in kinetic data of a few reactions a good agreement was obtain
ed for the mole fraction profiles of C-4 species. Distinction between
singlet and triplet methylene radical was a more profound change broug
ht to the mechanism and needed to obtain a good modelling of C3H3. The
se changes result in a marked improvement in the modelling of C4H2, C4
H3, C4H4, C4H5, C3H3, C3H4 and C6H6, accompanied by a better coherence
of the mechanism with recent kinetic data measurements. Pathways anal
yses of benzene formation show that acetylene addition to C4H5 takes p
lace close to the burner and is rapidly superseded by addition of prop
argyl radicals to allene.