Issues arising in the construction of QSSA mechanisms: the case of reduced n-heptane/air models for premixed flames

Abstract

A model reduction methodology, based on the quasi steady-state approximation (QSSA), is employed for the construction of reduced mechanisms in the case of an n-heptane/air premixed flame. Several issues related to the construction of these reduced mechanisms are discussed; such as the influence of the size of the starting skeletal mechanism, the stiffness reduction, and the truncation/simplification of (i) the expressions of the global rates and (ii) the steady-state relations. The starting point for the reduction is two skeletal mechanisms that involve 177/768 and 66/326 species/reactions, respectively [J. Prager, H.N. Najm, M. Valorani, and D.A. Goussis, Skeletal mechanism generation with CSP and validation for premixed n-heptane flames, Proc. Combust. Inst. 32 (2009), pp. 509–517] and which were derived from the detailed mechanism of Curran et al. [H.J. Curran, P. Gaffuri, W.J. Pitz, and C.K. Westbrook, A comprehensive modeling study of iso-octane oxidation, Combust. Flame 129 (2002), pp. 253–280], which involves 561/2538 species/reactions. From these two skeletal mechanisms, a number of reduced mechanisms of various sizes are produced and analysed. The validity of the reduced mechanism with the minimum size is demonstrated by considering its accuracy regarding the mass fractions of major and minor species, the temperature, and the flame speed, over a wide range of equivalence ratios and pressures.