Revisiting 1-hexene low-temperature oxidation

Abstract

The low-temperature oxidation of 1-hexene has been studied in a jet-stirred reactor for temperatures from 500 to 1100 K, at atmospheric pressure, for equivalence ratios from 0.5 to 2 with a high dilution in helium. Product formation has been investigated using gas chromatography, as well as laser-single-photon-ionization time-of-flight mass spectrometry and cw-cavity-ring down spectroscopy. These two last techniques have allowed the quantification of ketene, C1–C3 alkylhydroperoxides, hexenyl hydroperoxides, C6 unsaturated ketohydroperoxides, and hydrogen peroxide.Starting from a previous model generated automatically, a new model has been developed for 1-hexene oxidation by updating some determinant reaction kinetics based on newly published theoretical calculations. This new model allows a good prediction of most of the newly obtained experimental results, as well as satisfactory simulation of literature data obtained for the high-temperature oxidation in a high-pressure jet-stirred reactor, in a rapid compression machine, and in two shock tubes.