Molecular modelling of some explosives and propellants

Varış, Serhat
Explosive is an energetic material, which may be initiated by friction, impact, shock, spark, flame, heating, or any simple submission of an energy pulse, that either is chemically or else energetically unstable or yields a rapid expansion of the material usually accompanied by the production of heat and large changes in pressure. Due to many tragic explosions resulting from unintended initiation of munitions by human body electrostatic discharge, impact or shock, theoretical and computational studies that clarify their various explosive properties and some other features became hot subject in energetic materials science. Detonation velocity and detonation pressure are the significant ballistic parameters to estimate the explosive performances of energetic materials. The detonation properties have been evaluated by the Kamlet-Jacobs equations, based on the quantum chemically calculated densities and heat of formation values. The explosives in the present study have been investigated with Density Functional Theory at B3LYP/6-31G(d,p) level by SPARTAN Package Program. It has been found that there might be some candidates of relatively insensitive and high energy density materials among the considered molecules so far not mentioned in the literature. The thesis also concentrates on liquid aviation fuels (jet propellants, JP) that are employed in aircrafts, namely JP-10 and JP-900. The oxidation of the fuels through hydroperoxidation and decomposition of the formed hydroperoxides are considered. Feasible decomposition products are determined for both JP-10 and JP-900 hydroperoxides.