2,5-Dimethylfuran: Exploring the combustion chemistry of a next-generation biofuel: Exploring the combustion chemistry of a next-generation biofuel

The synthesis of new biofuels by second generation methods of production from biomass is an exciting recent development, transforming abundant renewable resources, but not crops destined for human consumption, into liquid transport fuels. This work focuses on developing an understanding of the combustion characteristics of a promising new biofuel candidate, 2,5-dimethylfuran, by providing fundamental information on the thermochemistry of pertinent species and identifying probable reaction pathways based on ab initio calculations. Our results indicate that the oxidation of 2,5-dimethylfuran, under typical combustion conditions, would likely proceed through the abstraction of one of the methyl hydrogens. These C-H bonds are very weak, with bond dissociation energies of 358 kJ mol-1 compared to 503 kJ mol^-1 for the hydrogens bonded directly to the furan ring. The resulting species, 5-methyl-2-furanylmethyl radical then decomposes through a ring opening process with an energy barrier of 159 kJ mol^-1.