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

Guillaume Dayma (1) , Sébastien Thion (1) , Maxence Lailliau (1) , Zeynep Serinyel (1) , Philippe Dagaut (1) , Baptiste Sirjean (2) , René Fournet (2)

1 ICARE - Institut de Combustion, Aérothermique, Réactivité et Environnement
2 LRGP - Laboratoire Réactions et Génie des Procédés

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.

Mots clés: Propyl acetate; Kinetics Modeling; Ab initio calculations; Jet-stirred reactor

Domaines: Milieux fluides et réactifs

Guillaume Dayma, Sébastien Thion, Maxence Lailliau, Zeynep Serinyel, Philippe Dagaut, et al.. Kinetics of propyl acetate oxidation: Experiments in a jet-stirred reactor, ab initio calculations, and rate constant determination. Proceedings of the Combustion Institute, 2019, 37 (1), pp.429-436. ⟨10.1016/j.proci.2018.05.178⟩. ⟨hal-02011311⟩