Computational Study of the Combustion and Atmospheric Decomposition of 3-Ketohept-1-oxy Radicals
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Biofuels have been introduced as an alternative energy source to reduce greenhouse gas emissions from fossil fuels. However, the combustion of biofuels releases volatile organic compounds that undergo oxidation reactions in the atmosphere, producing ozone through a series of sub-reactions, which can be individually modeled and analyzed. The purpose of this study was to determine the kinetic and thermodynamic parameters of the unimolecular decomposition of 3-ketohept-n-oxy radicals (for n=1 to 7), which are themselves intermediates of biofuel combustion. Computational data was collected by optimizing geometric conformers using the B3LYP/6-31+G(d,p) method and refined at B3LYP/6-311++G(3df,3pd). All calculations were performed using the Gaussian09 suite of programs. Energy values were calculated using CBS-QB3, G3, and G4 composite methods. Initial results suggest that the position of the carbonyl group significantly impacts the reactivity of the 3-ketohept-n-oxy radicals compared to the 1-ketohept-n-oxy radicals. Our findings will have importance to the atmospheric and combustion communities. This project was made possible by funding from F&M's Hackman Summer Scholars Program.
Poster presented at the 2016 Autumn Research Fair at Franklin and Marshall College