Recent developments in numerical techniques and computational processing power now permit time-dependent, multi-dimensional computational fluid dynamic (CFD) calculations with reduced chemical kinetic mechanisms (approx. 20 species and 100 reactions). Such computations have the potential to be highly effective tools for designing lean-burn, high BMEP natural gas engines that achieve high fuel efficiency and low emissions. Specifically, these CFD simulations can provide the analytical tools required to design highly optimized natural gas engine components such as pistons, intake ports, precombustion chambers, fuel systems and ignition systems. To accurately model the transient, multi-dimensional chemically reacting flows present in these systems, chemical kinetic mechanisms are needed that accurately reproduce measured combustion data at high pressures and lean conditions, but are of sufficient size to enable reasonable computational times. Presently these CFD models cannot be used as accurate design tools for application in high BMEP lean-burn gas engines because existing detailed and reduced mechanisms fail to accurately reproduce experimental flame speed and ignition delay data for natural gas at high pressure (40 atm and higher) and lean (0.6 equivalence ratio (ϕ) and lower) conditions. Existing methane oxidation mechanisms have typically been validated with experimental conditions at atmospheric and intermediate pressures (1 to 20 atm) and relatively rich stoichiometry. These kinetic mechanisms are not adequate for CFD simulation of natural gas combustion in which elevated pressures and very lean conditions are typical. This paper provides an analysis, based on experimental data, of the laminar flame speed computed from numerous, detailed chemical kinetic mechanisms for methane combustion at pressures and equivalence ratios necessary for accurate high BMEP, lean-burn natural gas engine modeling. A reduced mechanism that was shown previously to best match data at moderately lean and high pressure conditions was updated for the conditions of interest by performing sensitivity analysis using CHEMKIN. The reaction rate constants from the most sensitive reactions were appropriately adjusted in order to obtain a better agreement at high pressure lean conditions. An evaluation of this adjusted mechanism, “MD19”, was performed using Converge CFD software. The results were compared to engine data and a remarkable improvement on combustion performance prediction was obtained with the MD19 mechanism.
Chemical kinetic mechanisms and scaling of two-dimensional polymers via irreversible solution-phase reactions