Propene oxidation at low and intermediate temperatures: A detailed chemical kinetic study

Abstract

A detailed chemical kinetic mechanism for propene oxidation is developed and used to model reactions in a static reactor at temperatures of 530–740 K, equivalence ratios of 0.8–2.0, and a pressure of 600 torr. Modeling of hydrocarbon oxidation in this temperature range is important for the validation of detailed models to be used for performing calculations related to automotive engine knock. The model predicted induction periods and species concentrations for all the species and all conditions measured experimentally in the static reactor. Overall, the calculated concentrations of carbon monoxide and acetaldehyde agreed well with those measured. The calculated concentrations of ethene are low compared to the experimental measurements, and the calculated concentrations of the formaldehyde are high. Agreement for concentrations of carbon dioxide, methane, methanol, acrolein, and propene oxide is mixed. The characteristic s-shape of the fuel concentration history is well predicted. Modeling calculations identified some of the key reaction steps at the present conditions. Addition of OH to propene and H-atom abstraction by OH from propene are important steps in determining the subsequent distributions of intermediate products, such as acetaldehyde, acrolein and formaldehyde. Allyl radicals are very abundant in propene oxidation, and the primary steps found to be responsible for their consumption are reaction with HO 2 and CH 3O 2.