A computational method for determining global fuel-NO rate expressions .1.

Global chemical reaction rates used in the modeling of NOx formation in comprehensive combustion codes have traditionally been obtained through correlation of experimental data. In this paper, a computational approach for obtaining global rates is presented. Several premixed flames were simulated, and sensitivity analysis of species concentration profiles was used to suggest global pathways in fuel-nitrogen conversion to NO. Based on these analyses, the global reaction rates were formulated. The predicted species concentration profiles and their derivatives were then used in the determination of the global rate constants. The correlation of rate constants for the two fuel-NO global rates (HCN + NO --> N-2 + ... and HCN + O-2 --> NO + ...) are discussed. Comparisons of the computed global rate constants with those deduced from experimental data show good agreement. The global rates provide practical kinetics for simulating nitrogen pollutant chemistry in complex flames.