Kinetics of propyl acetate oxidation: Experiments in a jet-stirred reactor, ab initio calculations, and rate constant determination

Add time:08/24/2019    Source:sciencedirect.com

In this study, the oxidation of propyl acetate (PA) was investigated experimentally in a jet-stirred reactor and theoretically by electronic structure calculations. Experiments were performed at 1 and 10 atm for three different equivalence ratios (φ = 0.5, 1, and 2) at each pressure. These experimental results show the strong influence of the molecular reaction yielding propene and acetic acid throughout the investigated temperature range (700–1250 K). In order to better understand the oxidation process of propyl acetate, a detailed kinetic mechanism consisting of 628 species involved in 3927 reversible reactions has been developed laying on previous works on esters oxidation and theoretical calculations performed in this study. These calculations compare well with the rate constant experimentally determined in our jet-stirred reactor for the molecular reaction: k=1.292×1013exp(−25167T)(s−1) (700–1010 K).

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