Various engine and shock tube studies have observed increased
NO
x
emissions from the combustion of biodiesels
relative to regular diesel and linked them to the degree of unsaturation
or the number of double bonds in the molecular structure of long-chain
biodiesel fuels. We report herein a numerical investigation on the
structure and emission characteristics of triple flames burning n-heptane and 1-heptene fuels, which represent, respectively,
the hydrocarbon side chain of the saturated (methyl octanoate) and
unsaturated (methyl octenoate) biodiesel surrogates. Our objective
is to examine the effect of unsaturated (double) bond on NO
x
and soot emissions in a flame environment containing
regions of lean premixed, rich premixed, and nonpremixed combustion.
A validated detailed kinetic model with 198 species and 4932 reactions
was used to simulate triple flames in a counterflow configuration
with different levels of premixing and strain rates. Results indicate
that although the global structures of n-heptane
and 1-heptene triple flames are quite similar, there are significant
differences with respect to NO
x
and polycyclic
aromatic hydrocarbon (PAH) emissions from these flames. The NO
x
production rates in the rich premixed, lean
premixed, and nonpremixed zones are higher in 1-heptene flames than
in n-heptane flames, and the differences become more
pronounced as the level of premixing is increased. The NO
x
formed through the prompt, thermal, N2O, and NNH mechanisms is also higher in 1-heptene flames. NO
x
formation in the rich premixed zone is primarily
due to the prompt NO, that in the nonpremixed zone is through the
thermal NO, and that in the lean premixed zone is due to the NNH and
N2O routes. The PAH species are mainly formed in the rich
premixed zone, and their emissions are significantly higher in 1-heptene
flames than in n-heptane flames. The reaction pathway
analysis indicated that the dominant path for benzene formation involves
the recombination of two propargyl (C3H3) radicals,
and the presence of the double bond in 1-heptene provides a significant
route for its production through the formation of C3H5. This path is not favored in the oxidation of n-heptane, as it decomposes directly to smaller alkyl radicals. Whereas
the NO
x
and PAH emissions decrease with
the increase in strain rate, they are consistently higher in 1-heptne
flames than in n-heptane flames, irrespective of
the strain rate.