Abstract

The combustion modeling of energetic materials still involves a guessing step due to the lack of knowledge in the condensed phase. Quantum dynamical calculations are presently the only way to predict the initial gasification reaction but require tremendous computing power, thus limiting their application. This constitutes a lack of completeness in the design of modeling tools. Through quantum mechanics, it is known that incoming energy will couple only in certain ways with a molecular system. The way this coupling is defined will depend on the selection of an energy model. A simple empirical method was devised which uses an energy coupling assumption and spectroscopic data of energetic molecules as the source for the complete modal molecular picture of the system. The method enables a qualitative prediction of the first combustion reaction through comparison with emission spectra of energy sources. The goal of this work is to present the method developed along with some results and gather tools for future research in the same subject. The thesis will first review the current state of research in the field of condensed phase energetic materials combustion. A discussion on the different theoretical foundations and assumptions used related to quantum mechanics and spectroscopy shall follow culminating with a description of the method developed. The analysis method will then be applied with two example energetic molecules nitroguanidine and nitrocellulose. The study will conclude with an explicit prediction for the two example cases followed by a discussion on future research that could be undertaken based on the conclusions drawn here.