Chemical Kinetic Modeling of Propene Oxidation at Low and Intermediate Temperatures

摘要

A detailed chemical kinetic mechanism for propene oxidation is developed and used to model reactions in a static reactor at temperatures of 590 to 740 deg K, equivalence ratios of 0.8 to 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 measured experimentally in a static reactor by Wilk, Cernansky, and Cohen. The detailed model predicted a temperature region of approximately constant induction period which corresponded very closely to the region of negative temperature coefficient behavior found in the experiment. Overall, the calculated concentrations of acetaldehyde, ethene, and methane were somewhat low compared to the experimental measurements, and the calculated concentrations of formaldehyde and methanol were high. The characteristic s-shape of the fuel concentration history was well predicted. The importance of OH+C sub 3 H sub 6 and related rections in determining product distributions and the importance of consumption reactions for allyl radicals was demonstrated by the modeling calculations. 18 refs., 4 figs., 1 tab. (ERA citation 11:040095)