An experimental study in a jet-stirred reactor and a comprehensive kinetic mechanism for the oxidation of methyl ethyl ketone.

The first speciation data regarding the oxidation of methyl ethyl ketone (MEK) are presented. Fuel-lean, stoichiometric and fuel-rich mixtures were studied at constant fuel concentration (1000 ppm) in a jet stirred reactor at atmospheric and high pressure (10 atm). A detailed kinetic mechanism is proposed based on theoretical calculations at the G3//MP2/aug-cc-pVDZ level of theory. The new rate constants differ substantially from the estimations employed in the previous MEK submechanism available in the literature, and impact MEK oxidation pathways. The model was tested successfully against these new speciation data and other available data (ignition delay times, flame speeds, pyrolysis species profile). However, some deficiencies in the model were identified concerning methyl ketene and methyl vinyl ketone. Reaction path analyses are used to interpret the results. [ABSTRACT FROM AUTHOR]