Modeling of the oxidation of n-octane and n-decane using an automatic generation of mechanisms

• Published in: International journal of chemical kinetics Vol. 30; no. 12; pp. 949 - 959
• Main Authors: Glaude, P. A., Warth, V., Fournet, R., Battin-Leclerc, F., Scacchi, G., Côme, G. M.
• Format: Journal Article
• Language: English
• Published: New York John Wiley & Sons, Inc 1998
• ISSN: 0538-8066; 1097-4601
• DOI: 10.1002/(SICI)1097-4601(1998)30:12<949::AID-KIN10>3.0.CO;2-G

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 software 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 experimental results obtained by Dryer and Brezinsky by means of a turbulent plug flow reactor (1080 K, 1 atm) [2]. The experimental study of Balès–Guéret 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 the oxidation of n‐decane. Considering that no fitting of any kinetic parameter was done, the agreement between the computed and the experimental values is satisfactory both for conversions and for the distribution of the products formed. This modeling has required improvement in the generation of the secondary reactions of alkenes, which are the main primary products obtained during the oxidation of these two alkanes in the range of temperature studied and for which reaction paths are detailed. © 1998 John Wiley & Sons, Inc. Int J Chem Kinet 30: 949–959, 1998