MODELING OF THE OXIDATION OF N-OCTANE AND N-DECANE USING AN AUTOMATIC-GENERATION OF MECHANISMS

Detailed modeling of the oxidation of n-octane and n-decane in the gas phase was performed by using mechanisms written by means of a softwar e recently developed in our laboratory. This computer-aided design of mechanisms permits the automatic generation of detailed oxidation and combustion kinetic models in the case of paraffins and isoparaffins [1 ]. For n-octane, the predictions of the model were compared with exper imental results obtained by Dryer and Brezinsky by means of a turbulen t plug flow reactor (1080 K, 1 atm) [2]. The experimental study of Bal es-Gueret et al., performed in a perfectly stirred reactor (922-1033 K , 1 atm) [3], was used as a basis of comparison for the modeling of th e oxidation of n-decane. Considering that no fitting of any kinetic pa rameter was done, the agreement between the computed and the experimen tal values is satisfactory both for conversions and for the distributi on of the products formed. This modeling has required improvement in t he generation of the secondary reactions of alkenes, which are the mai n primary products obtained during the oxidation of these two alkanes in the range of temperature studied and for which reaction paths are d etailed. (C) 1998 John Wiley & Sons, Inc.