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 formulat ion of comprehensive primary mechanisms and simplified secondary mecha nisms, coupled with he relevant thermochemical and kinetic data in the case of the gas-phase oxidation of alkanes and ethers. This system ha s been demonstrated by modeling the oxidation of n-butane at temperatu res between 554 and 737 K, i.e., in the negative temperature coefficie nt regime, and at a higher temperature of 937 K. The system yields sat isfactory agreement between the computed and the experimental values f or the rates, the induction period and conversions and also for the di stribution of the products formed. (C) 1998 by The Combustion Institut e.