Harvey J. Newman1, Colin R. Pulham1, Carole A. Morrison1
1 University of Edinburgh, Edinburgh, United Kingdom
Abstract. Lead-based ballistic modifiers are the industry standard for double-base propellants (DBPs), though this is highly problematic due to their toxic nature. Incoming legislation will see a restriction in their use and hence, there is a required effort to find alternatives. To this end, a computational model has recently been created to help explore the combustion chemistry of propellants in the presence of ballistic modifiers in the form of metal oxides. A key takeaway from the model is how the metal oxides interact with carbon (soot) that is known to form during combustion. Given the highly non-equilibrium conditions of the combustion flame, the model draws on random structure generation, to explore the ensemble of states that could arise when different metal oxide clusters interact with growing amounts of amorphous carbon, and looks to draw trends based on competing metal-oxygen and metal-carbon bond strengths. Given the random nature of structure generation, at present a lot of computational time is wasted due to failure to focus in on the lower energy structures on the potential energy surface. Thus, this work seeks to streamline and improve the pre-existing computational model, in order to improve both computational efficiency and the reliability of trends that are emerging from the computed data set.
Keywords: ballistic modifiers;double-base propellants;computational
ID: 15, Contact: Harvey Newman, harvey.newman@ed.ac.uk | NTREM 2025 |