Computer tools for modelling the chemical phenomena related to combustion

In the purpose of modelling the chemistry of the combustion of an organic c ompound or, what is the actual case in most practical applications, of a mi xture of organic compounds, in the large temperature field which can be obs erved in an engine or in a burner, it is necessary to consider several thou sands of elementary reactions. Since the only systematic way to write such huge mechanisms is an automatic procedure, several attempts were performed to develop computer tools for the construction of mechanisms. This paper de scribes a computer package which permits the automatic generation of detail ed oxidation and combustion kinetic models in the case of normal alkanes, i soalkanes and ethers. The detailed mechanisms obtained have been successful ly validated in the case of methane, n-butane, n-heptane, n-octane, iso-oct ane, n-decane, mixtures n-heptane-iso-octane, mixtures n-heptane-methyl ter t-butyl ether and mixtures n-heptane-ethyl tert-butyl ether in a wide range of temperature (from 600 to 2100 K) and pressure (from 0.04 to 10 atm). By using chemical lumping techniques, these mechanisms can be drastically red uced. However, further reduction is needed for computer fluid dynamics (CFD ) codes. (C) 2000 Elsevier Science Ltd. All rights reserved.