An Investigation of Equilibrium Iron Thermochemistry in Flames

The thermochemistry of iron in flames has been investigated theoretically using the Cantera software package. The focus was placed on the iron intermediates as well as the conditions under which condensed phases of iron or ironspecies could be expected in a flame. For this purpose, equilibrium calculations were carried out for iron seeded hydrogen/ oxygen/argon and propene/oxygen/argon gas mixtures at combustion relevant conditions. Varying stoichiometries over a wide range of temperatures and pressures were investigated. The results allow a prognosis which gas phase iron species may be expected in measurable concentrations at given flame conditions, and also whether condensed phases of iron or iron species are likely. Also, the effect of sampling probes on the gas mixture composition due to flame cooling is discussed.