Exploring old and new benzene formation pathways in low-pressure premixed flames of aliphatic fuels
✍ Scribed by Christopher J. Pope; James A. Miller
- Book ID
- 104270705
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- English
- Weight
- 472 KB
- Volume
- 28
- Category
- Article
- ISSN
- 1540-7489
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✦ Synopsis
A modeling study of benzene and phenyl radical formation was performed for three low-pressure premixed laminar flat flames having an unsaturated C 2 or C 3 hydrocarbon fuel (acetylene, ethylene, and propene). Predictions using three published detailed elementary-step chemical kinetics mechanisms were tested against molecular beam mass spectrometry (MBMS) species profile data for all three flames. The differences between the predictive capabilities of the three mechanisms were explored, with an emphasis on benzene formation pathways. A new chemical kinetics mechanism was created combining features of all three published mechanisms. Included in the mechanism were several novel benzene formation reactions involving combinations of radicals such as C 2 H ם C 4 H 5 , C 2 H 3 ם C 4 H 3 , and C 5 H 3 ם CH 3 . Reactions forming fulvene (a benzene isomer) were included, such as C 3 H 3 (propargyl) ם C 3 H 5 (allyl), as well as fulvene to benzene reactions.
Predictions using the new mechanism showed virtually all of the benzene and phenyl radical to be formed by reactions of either C 3 H 3 ם C 3 H 3 or C 3 H 3 ם C 3 H 5 , with the relative importance being strongly dependent on the fuel. C 5 H 3 ם CH 3 played a minor role in fulvene formation in the acetylene flame. The C 2 H x ם C 4 H x reactions did not contribute noticeably to benzene or phenyl radical formation in these flames, sometimes being a major decomposition channel for either fulvene or phenyl radical. The formation pathways for C 3 H 3 and C 3 H 5 were delineated for the three flames; although the key reactions differed from flame to flame, 1 CH 2 ם C 2 H 2 ⇔ C 3 H 3 ם H was important for all three flames.