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It is known that many of the previously published global methane oxidation mechanisms used in conjunction with computational fluid dynamics (CFD) codes do not accurately predict CH4 and CO concentrations under typical lean-premixed combustion turbine operating conditions. In an effort to improve the accuracy of the global oxidation mechanism under these conditions, an optimization method for selectively adjusting the reaction rate parameters of the global mechanisms (e.g., pre-exponential factor, activation temperature, and species concentration exponents) using chemical reactor modeling is developed herein. Traditional global mechanisms involve only hydrocarbon oxidation; that is, they do not allow for the prediction of NO directly from the kinetic mechanism. In this work, a two-step global mechanism for NO formation is proposed to be used in combination with a three-step oxidation mechanism. The resulting five-step global mechanism can be used with CFD codes to predict CO, CO2, and NO emission directly. Results of the global mechanism optimization method are shown for a pressure of 1 atmosphere and for pressures of interest for gas turbine engines. CFD results showing predicted CO and NO emissions using the five-step global mechanism developed for elevated pressures are presented and compared to measured data.

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In this paper, the development of an eight-step global chemical kinetic mechanism for methane oxidation with nitric oxide formation in lean-premixed combustion at elevated pressures is described and applied. In particular, the mechanism has been developed for use in computational fluid dynamics and chemical reactor network simulations of combustion in lean-premixed gas turbine engines. Special attention is focused on the ability of the mechanism to predict NOx and CO exhaust emissions. Applications of the eight-step mechanism are reported in the paper, all for high-pressure, lean-premixed, methane-air (or natural gas-air) combustion. The eight steps of the mechanism are as follows: (1) oxidation of the methane fuel to CO and H2O, (2) oxidation of the CO to CO2, (3) dissociation of the CO2 to CO, (4) flame-NO formation by the Zeldovich and nitrous oxide mechanisms, (5) flame-NO formation by the prompt and NNH mechanisms, (6) postflame-NO formation by equilibrium H-atom attack on equilibrium N2O, (7) postflame-NO formation by equilibrium O-atom attack on equilibrium N2O, and (8) postflame Zeldovich NO formation by equilibrium O-atom attack on N2.