Construction of Unified Chemical Kinetic Mechanism for Practical Hydrocarbon Fuels

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The purpose of present project is to construct detailed chemical kinetic mechanism for practical fuels. To this end, detailed chemical kinetic mechanisms of various alkane fuels have been developed. In order to validate the kinetic mechanisms, simulation results were compared with the experimental ignition delay data of various alkane fuels.Unified kinetic mechanism for butane has been constructed at first. This mechanism could be applied for fuels containing CH4, C2H6, C3H8, n-C4H10, and iso-C4H10. Next, detailed chemical kinetic mechanism for PRF (Primary Reference Fuel ; mixtures of n-penatne and iso-octane) has been constructed by using program package KUCRS developed by Miyoshi. This mechanism was also validated with the shock tube ignition delay data Toluene combustion mechanism was also generated in this project. By combining these kinetic mechanisms for PRF and toluene, simulation of surrogate fuels for gasoline became possible. In addition, combustion mechanisms for xylenes are also constructed. There are three isomers of xylene. Kinetic differences of these three isomers are included in the present mechanism. Since ignition characteristics of hydrocarbons are very different form different isomers, it is very important to include chemical kinetic difference of these isomers.For the fuels of next generation, addition of oxygen-containing chemical species such as alcohols and ethers is examined. In order to understand the ignition characteristics of those oxygen-containing fuels, chemical kinetic mechanisms for ethanol and ETBE (Ethyl-Tert-Butyl Ether) were also generated. Effects of addition of those oxygenated fuels to the PRF on the ignition delay times were simulated by using kinetic mechanism for the mixtures of PRF and ETBE or ethyl-archol.Shock tube experiments to measure the ignition delay times for the fuels considered in the present study were performed. Those shock tube data were used to validate the kinetic mechanism obtained in the present study.