Computer-aided derivation of gas-phase oxidation mechanisms: Application to the modeling of the oxidation of n-butane

This paper describes a system that permits the computer-aided formulation of comprehensive primary mechanisms and simplified secondary mechanisms, coupled with he relevant thermochemical and kinetic data in the case of the gas-phase oxidation of alkanes and ethers. This system has been demonstrated by modeling the oxidation of n-butane at temperatures between 554 and 737 K, i.e., in the negative temperature coefficient regime, and at a higher temperature of 937 K. The system yields satisfactory agreement between the computed and the experimental values for the rates, the induction period and conversions and also for the distribution of the products formed. (C) 1998 by The Combustion Institute.