Chemistry Building, Room 400
Physical Seminar
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.