An experimental and detailed chemical kinetic modelling study of 2-methyl furan oxidation

Kieran P. Somers (1) , John M. Simmie (2) , Fiona Gillespie (2) , Ultan Burke (2) , J. Connolly (2) , Wayne K. Metcalfe (2) , Frédérique Battin-Leclerc (3) , Patricia Dirrenberger (4) , Olivier Herbinet (5) , Pierre Alexandre Glaude (5) , Henry J. Curran (2)

1 C3 - Combustion Chemistry Center
2 C3 - Combustion Chemistry Centre
3 KinCom
4 KinCom
5 LRGP - Laboratoire Réactions et Génie des Procédés

An experimental ignition delay time study for the promising biofuel 2-methyl furan (2MF) was performed at equivalence ratios of 0.5, 1.0 and 2.0 for mixtures of 1% fuel in argon in the temperature range 1200-1800 K at atmospheric pressure. Laminar burning velocities were determined using the heat-flux method for mixtures of 2MF in air at equivalence ratios of 0.55-1.65, initial temperatures of 298-398 K and atmospheric pressure. A detailed chemical kinetic mechanism consisting of 2059 reactions and 391 species has been constructed to describe the oxidation of 2MF and is used to simulate experiment. Accurate reproduction of the experimental data has been obtained over all conditions with the developed mechanism. Rate of production and sensitivity analyses have been carried out to identify important consumption pathways of the fuel and key kinetic parameters under these conditions. The reactions of hydrogen atom with the fuel are highlighted as important under all experimental conditions studied, with abstraction by the hydrogen atom promoting reactivity and hydrogen atom addition to the furan ring inhibiting reactivity. This work, to the authors knowledge, is the first to combine theoretical and experimental work to describe the oxidation of any of the alkylated furans. The mechanism developed herein to describe 2MF combustion should also function as a sub-mechanism to describe the oxidation of 2,5-dimethyl furan whilst also providing key insights into the oxidation of this similar biofuel candidate.

Mots clés: 2-methyl-furan; laminar burning velocity; ignition delay time; kinetic modelling; biofuel

Domaines: Chimie théorique et/ou physique

Kieran P. Somers, John M. Simmie, Fiona Gillespie, Ultan Burke, J. Connolly, et al.. An experimental and detailed chemical kinetic modelling study of 2-methyl furan oxidation. Proceedings of the Combustion Institute, 2013, 34, pp.225-232. ⟨10.1016/j.proci.2012.06.113⟩. ⟨hal-00842649⟩