Analysis of carbon chemistry in numerical simulations of vortex flame interaction

Recent progress in simulation methodologies and new, high-performance parallel architectures have made it is possible to perform detailed simulations of time-dependent multidimensional combustion phenomena using comprehensive kinetics mechanisms. However, as simulation complexity increases, it becomes more difficult to extract meaningful quantitative information about the flame from the numerical solution, particularly regarding the details of chemical processes. Consequently, there is a need to develop new diagnostic tools that can be applied to interrogate numerical simulation data to extract information about the chemical processes occuring in the flow. In this paper we discuss the application of a new diagnostic tool for analysis of flame simulations. This methodologogy is based on following specific chemical elements, e.g., carbon or nitrogen, as they move through the system. From this perspective an “atom” is a component of a molecule that is being transported through the simulation domain by advection and diffusion. Reactions cause the atom to shift from one species to another with the subsequent transport of the atom determined by the movement of the new species.