Computational chemical kinetics of biofuel combustion using ab-initio methods and statistical rate theories

The main focus of this thesis was on the detailed theoretical understanding of important reactions taking place during the combustion of fuel. Ab initio quantum calculations were performed to understand reactions kinetics of important reactions taking place during combustion. Emphasis has been also put on computing thermodynamic properties of intermediate species formed during fuel combustion. The biofuel candidates considered herein are the ones which are of interest at the cluster of excellence „Tailor Made Fuels from Biomass“ at the RWTH Aachen University, Germany. Among alcohols, isopentanol was considered for computing high pressure limit rate constants for the H-atom abstraction reactions from isopentanol by H atom and HȮ2 radicals. Furthermore, from cyclic oxygenated species 2-and 3-MTHF were of highlight. For these fuels, rate constants were determined for the isomerization reactions. Lastly, from the ketone family, 2-Butanone and acetone were considered. For 2-BT, high pressure limit rate constants were determined for the H atom abstraction reactions from 2-butanone by methylperoxy radical. Also due to high interest in ketonic fuels, the smallest member of the ketone family; acetone was chosen to get insight into its elementary reactions occurring during combustion.