DOE OSTI2010
A detailed computational study was performed to understand the effects of the flame structure on the formation and destruction of soot precursors during ethylene combustion. Using the USC Mech Version II mechanism the contributions of different pathways to the formation of benzene and phenyl were determined in a wide domain of Z{sub st} values via a reverse-pathway analysis. It was shown that for conventional ethylene-air flames two sequential reversible reactions play primary roles in the propargyl (C{sub 3}H{sub 3}) chemistry, namely (1) C{sub 2}H{sub 2}+CH{sub 3}= pC{sub 3} H{sub 4}+H, (2) pC{sub 3} H{sub 4}= C{sub 3} H{sub 3}+ H with the corresponding overall endothermic reaction of propargyl formation (3) C{sub 2} H{sub 2}+CH{sub 3}= C{sub 3} H{sub 3}+2H. The contributions of these reactions to propyne (pC{sub 3}H{sub 4}) and propargyl formation and propargyl self-combination leading to benzene and phenyl were studied as a function of physical position, temperature, Z{sub st}, and H concentration. In particular, the role of H radicals on soot precursor destruction was studied in detail. At low Z{sub st}, Reactions 1 and 2 contribute significantly to propyne and propargyl formation on the fuel side of the radical pool at temperatures greater than approx. 1600 K. At higher local temperatures near the radical pool where the concentration of H is significant, the reverse reactions begin to dominate resulting in soot precursor destruction. As Z{sub st} is increased, these regions merge and only net propargyl consumption is observed. Based on the equilibrium constant of Reaction 3, a Z{sub st} value was estimated above which the rate of propargyl formation as a soot precursor is greatly reduced (Z{sub st} = 0.3). This condition compares well with the experimental results for permanently blue counterflow flames in the literature. (author)
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗