Detailed kinetic modeling of the combustion of the four butanol isomers in premixed low-pressure flames

With regard to the importance of butanol as a potential replacement or additive to fossil transportation fuels, a detailed understanding of butanol combustion chemistry is desirable. Routes to different isomers of butanol from biomass are becoming available, and it is known that the structure of fuel molecules can be of crucial importance with respect to the intermediate species pool and the nature and amount of potential pollutants, including regulated air toxics. Quantitative major and intermediate species profiles for the combustion of the four butanol isomers under low-pressure premixed flame conditions, measured with two different in situ mass spectrometric instruments have recently been reported (P. Oßwald et al., Combust. Flame 158 (2011) 2-15), and this large consistent dataset has motivated us to further develop a detailed and comprehensive chemical kinetic model which was used here to complement the experimental results with numerical simulations, including reaction flow analyses. The major differences in the overall chemical pathways in these flames will be discussed, especially with respect to the formation of undesired emissions, and from agreement and differences between experiment and model, suggestions for further work will be given.