A criterion based on computational singular perturbation for the identification of quasi steady state species: A reduced mechanism for methane oxidation with NO chemistry

Abstract: A criterion based on computational singular perturbation (CSP) is proposed to effectively distinguish the quasi steady state (QSS) species from the fast species induced by reactions in partial equilibrium. Together with the method of directed relation graph (DRG), it was applied to the reduction of GRI-Mech 3.0 for methane oxidation, leading to the development of a 19-species reduced mechanism with 15 lumped steps, with the concentrations of the QSS species solved analytically for maximum computational efficiency. Compared to the 12-step and 16-species augmented reduced mechanism (ARM) previously developed by Sung, Law & Chen, three species, namely O, CH3OH, and CH2CO, are now excluded from the QSS species list. The reduced mechanism was validated with a variety of phenomena including perfectly stirred reactors, auto-ignition, and premixed and non-premixed flames, with the worst-case error being less than 10% over a wide range of parameters. This mechanism was then supplemented with the reactions involving NO formation, followed by validations in both homogeneous and diffusive systems. [Copyright &y& Elsevier]