Physical Sciences and Mathematics Commons^™

Pyrolysis Of Jet Propellants And Oxidation Of Polycyclic Aromatic Radicals With Molecular Oxygen: Theoretical Study Of Potential Energy Surfaces, Mechanisms, And Kinetics, Daniel E. Belisario-Lara

FIU Electronic Theses and Dissertations

Two reaction classes have been studied computationally including the pyrolysis of various components of airplane fuels, such as decane, dodecane, butylbenzene isomers, and JP-10 (exo-tetrahydrodicyclopentadiene), and oxidation of a group of molecules belonging to the class of Polycyclic Aromatic Hydrocarbons (PAHs). Investigation of both reaction classes have been performed using ab initio quantum chemistry methods with the Gaussian 09 and MOLPRO programs at various levels of theory. Initially, Potential Energy Surfaces (PES) were generated at the G3(MP2,CC)/B3LYP/6-311G** level of theory for various radicals involved in the reactions as reactants, intermediates, transition states, and products. The next step was …