Chemical lumping of mechanisms generated by computer. Application to the modelling of normal butane oxidation

This paper describes a technique which permits to drastically reduce comprehensive primary mechanisms which can be obtained by computer aided design in the case of the gas-phase oxidation of alkanes. This procedure has been tested by reducing a primary mechanism which had been automatically generated in the case of the normal-butane oxidation by the software EXGAS which is developed in Nancy. The reduced mechanism thus obtained permits to obtain results very close to those computed by using the complete mechanism in the case of the modelling of the normal-butane oxidation both at low temperature between 554 and 737K, in the negative temperature coefficient field, and at higher temperature at 937 K.