Development of comprehensive detailed and reduced reaction mechanisms for combustion modeling

The paper reviews the state of reaction mechanism development for the simulation of combustion phenomena and chemical propulsion engines. The review first emphasizes the essential role of complex chemical kinetics in combustion phenomena, the need for comprehensiveness in mechanism development, and the lack of such a comprehensively satisfactory mechanism for hydrocarbon oxidation at present. A systematic strategy towards the development of mechanisms that are both chemically comprehensive and computationally adaptable is then presented. The strategy involves the development of detailed mechanisms based on extensive first-principle calculation and experimental data acquisition, mathematically rigorous mechanism reduction, and the further validation of the comprehensiveness of the reduced mechanisms. Reduced mechanisms at levels that are more detailed and hence comprehensive than existing 4-step mechanisms, but are nevertheless adaptable to either the current or anticipated computational capability for the simulation of complex combustion phenomena such as turbulent flames, are advocated. The need for accurate descriptions of the transport properties, especially those involving the diffusion of free radicals, is also highlighted.