We have studied the reaction mechanisms of double base propellant thermal decomposition with a combination of theoretical and computational models. The objective was to identify the main chemical reactions driving the kinetic behavior of such systems in a wide range of temperatures. There are two major decomposition channels: Thermolysis of the CO-NO_2 bond (a homolytic rupture of this bond that generates NO_2 radicals) and Hydrolysis of the CO-NO_2 group (which generates HNO_3). We have analyzed the reaction pathways of different stabilizers with the key products of nitrate ester decomposition using quantum mechanics principles. This type of analysis enables a full characterization of reactants, products and transition states involved in each reaction mechanism and therefore allows for a reliable evaluation of their kinetic parameters.
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