Development of a Chemical Reaction Mechanism for Alternative Aviation Fuels

A theoretical model for the oxidation of blends of kerosene, biofuels, and synthetic fuels is proposed in this work, with the biofuel portion being represented by methyl tridecanoate (MTD), a methyl ester with chemical formula C₁₄H₂₈O₂, and the synthetic fraction being represented by heptane. The model is based on previous work performed by the authors on the development of a reaction mechanism including kerosene and methyl butanoate (MB), the Aviation Fuel Reaction Mechanism version 2.0 (AFRM v2.0). AFRM v2.0 has been updated through a multi-parameter optimization, including the addition of the reactions for the breakdown of the C-14 methyl ester and a set of reactions for the oxidation of heptane. The final scheme consists of the surrogate kerosene components <i>n</i>-decane and toluene, a surrogate fatty acid methyl ester (FAME) (methyl tridecanoate), and a surrogate of the synthetic paraffinic portion, heptane. The scheme also includes NO_<i>x</i>, SO_<i>x</i>, and polycyclic aromatic hydrocarbon (PAH) chemistry. Perfectly stirred reactor simulations were compared to experimental results by Dagaut et al. for the oxidation of biokerosene and pure heptane in a jet-stirred reactor at different fuel/O₂ equivalence ratios. Because of the lack of available experimental work on blends, burner-stabilized flame validation has been carried out for pure kerosene only