The diffusion models for multicomponent mixtures are investigated in planar premixed flames, counterflow diffusion flames, and ignition of droplet flames. Discernable discrepancies were observed in the simulated flames with the mixture-averaged and multicomponent diffusion models, respectively, while the computational cost of the multicomponent model is significantly higher than that of the mixture-averaged model. A systematic strategy is proposed to reduce the cost of the multicomponent diffusion model by accurately accounting for the species whose diffusivity is important to the global responses of the combustion systems, and approximating those of less importance. The important species in the reduced model are identified with sensitivity analysis, and are found to be typically among those in high concentrations with exception of a few radicals, e.g. H and OH, that are known to participate in critical reactions. The reduced model is validated in simulating the propagation of planar premixed flames, extinction of counterflow non-premixed flames and ignition of droplet flames. The reduced model was shown to feature similar accuracy to that of the multicomponent model while the computational cost was reduced by a factor of approximately 5 for an n-heptane mechanism with 88 species.
Xin, Y., Liang, W., Liu, W., Lu, T., & Law, C. K. (2015). A reduced multicomponent diffusion model. Combustion and Flame, 162(1), 68–74. https://doi.org/10.1016/j.combustflame.2014.07.019