Modelling of n-heptane and iso-octane gas-phase oxidation at low temperature by using computer-aided designed mechanisms

The system of automatic generation of kinetic models developed in our laboratory was applied to the oxidation of n-heptane and iso-octane. The mechanisms automatically generated involve respectively 554 and 452 species, contain respectively 1912 and 1710 reactions and were used without any fitting of kinetic parameters. The predictions of the models were compared with experimental results obtained by means of a perfectly stirred reactor in an extended temperature range, between 580 and 1100K, which includes the negative temperature coefficient region. The agreement between the computed and the experimental values is correct both for conversions and for the distribution of the products.