Investigation of catalytic burning behavior of double-base propellants using the DFT quantum mechanical code CASTEP

Abstract. The study of energetic materials is crucial for advancing safety and performance in various applications, including explosives and propellants. Molecular simulations can offer deep insights into the atomic and molecular mechanisms that govern material behavior. This poster presents the utilization of the CASTEP program (former name was Cambridge Serial Total Energy Package), a computational tool based on density functional theory (DFT) included meanwhile in BIOVIA Materials StudioTM program package from company Dassault Systèmes, 78140 Vélizy-Villacoublay, France. It can be used to investigate the structural and electronic properties of materials in their solid state. The use of molecular simulation can accelerate the development process by providing results that are difficult and / or expensive to obtain by experimental methods. We try by the application of CASTEP to understand the mechanism underlying the combustion of double-base propellants. These typically contain a range of metal salts that serve to catalyze the burning process in the individual phases of combustion. The findings of these investigations could be employed later to replace the current additives, some of which are toxic, with more efficacious alternatives.