Improvements in the production of biobutanol have sparked expanded interest in its viability as a commercially utilized fuel additive. However, the carcinogens formaldehyde and acetaldehyde are undesirable byproducts of butanol combustion. Through the use of high-level quantum chemical methods, the mechanism by which these byproducts are created can be explored to a high degree of accuracy. Insights gleaned from these specific pathways, as well as detailed combustion energetics, are invaluable for biofuel applications as butanol production in this industry increases.
Chemistry Building, Room 400