Post-processing of detailed chemical kinetic mechanisms onto CFD simulations

A new general method to combine computational fluid dynamics tools and detailed chemical kinetic mechanisms is presented. The method involves post-processing of data extracted from computational fluid dynamics (CFD) simulations obtained by using a simple reaction model to generate an overall estimate of the temperature and flow field in the computational domain. In post-processing of the data, the individual cells in the computational domain are treated as partially stirred reactors, which are modeled using a CHEMKIN formated chemical-kinetic mechanism. As proof-of-principle, the method was applied to a CFX-4 CFD simulation of a laboratory swirl burner using a DCK mechanism comprising 159 chemical species in 773 reactions. The method successfully describes the detailed combustion chemistry of the swirl burner.