Automatic reduction of detailed mechanisms of combustion of alkanes by chemical lumping

This article presents an automatic method for reducing a detailed primary m echanism of combustion of any single alkane. Free radicals having the same molecular formula and the same functional groups are lumped into one single species. The number of free radicals of the primary mechanism is divided b y a factor 16 in the case of n-heptane. The kinetic parameters of lumped re actions are computed as weighted means of individual rate constants without any fitting process. The simulations of lumped and detailed mechanisms of combustion of isooctane and n-heptane show a good agreement in a wide tempe rature range (600-1200 K). (C) 2000 John Wiley & Sons, Inc.