CHEMICAL LUMPING OF MECHANISMS GENERATED BY COMPUTER - APPLICATION TOTHE MODELING OF NORMAL-BUTANE OXIDATION

This paper describes a technique which permits to drastically reduce c omprehensive primary mechanisms which can be obtained by computer aide d design in the case of the gas-phase oxidation of alkanes. This proce dure has been tested by reducing a primary mechanism which had been au tomatically generated in the case of the normal-butane oxidation by th e software EXGAS which is developed in Nancy. The reduced mechanism th us obtained permits to obtain results very close to those computed by using the complete mechanism in the case of the modelling of the norma l-butane oxidation both at low temperature between 554 and 737K, in th e negative temperature coefficient field, and at higher temperature at 937 K.