Global Combustion Mechanisms for Use in CFD Modeling under Oxy-Fuel Conditions

Two global multistep schemes, the two-step mechanism of Westbrook and Dryer (WD) and the four-step mechanism of Jones and Lindstedt (JL), have been refined for oxy-fuel conditions. Reference calculations were conducted with a detailed chemical kinetic mechanism, validated for oxy-fuel combustion conditions. In the modification approach, the initiating reactions involving hydrocarbon and oxygen were retained, while modifying the H-2-CO-CO2 reactions in order to improve prediction of major species concentrations. The main attention has been to capture the trend and level of CO predicted by the detailed mechanism as well as the correct equilibrium concentration. A CFD analysis of a propane oxy-fuel flame has been performed using both the original and modified mechanisms. Compared to the original schemes, the modified WD mechanism improved the prediction of the temperature field and of CO in the post flame zone, while the modified JL mechanism provided a slightly better prediction of CO in the flame zone.