Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 2013-02-21

Shock tube and chemical kinetic modeling study of the oxidation of 2,5-dimethylfuran.

Baptiste Sirjean, René Fournet, Pierre-Alexandre Glaude, Frédérique Battin-Leclerc, Weijing Wang, Matthew A Oehlschlaeger

Index: J. Phys. Chem. A 117(7) , 1371-92, (2013)

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Abstract

A detailed kinetic model describing the oxidation of 2,5-dimethylfuran (DMF), a potential second-generation biofuel, is proposed. The kinetic model is based upon quantum chemical calculations for the initial DMF consumption reactions and important reactions of intermediates. The model is validated by comparison to new DMF shock tube ignition delay time measurements (over the temperature range 1300-1831 K and at nominal pressures of 1 and 4 bar) and the DMF pyrolysis speciation measurements of Lifshitz et al. [ J. Phys. Chem. A 1998 , 102 ( 52 ), 10655 - 10670 ]. Globally, modeling predictions are in good agreement with the considered experimental targets. In particular, ignition delay times are predicted well by the new model, with model-experiment deviations of at most a factor of 2, and DMF pyrolysis conversion is predicted well, to within experimental scatter of the Lifshitz et al. data. Additionally, comparisons of measured and model predicted pyrolysis speciation provides validation of theoretically calculated channels for the oxidation of DMF. Sensitivity and reaction flux analyses highlight important reactions as well as the primary reaction pathways responsible for the decomposition of DMF and formation and destruction of key intermediate and product species.