Shock Tube and Chemical Kinetic Modeling Study of the Oxidation of 2,5-Dimethylfuran

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.