THE DYNAMICS OF MECHANICAL ACTIVATION IN ENERGETIC MATERIALS

Energetic materials (explosives, propellants, and pyrotechnics; EMs) are important functional materials
characterised by their ability to instantly release large amounts of energy when initiated. This behaviour makes
EMs essential in civilian and defence technologies, spanning mining and construction, transportation,
entertainment, and weaponry. Despite nearly a century of research, there is currently no way to know a priori
how much energy is needed to initiate a particular EM. With the aim to facilitate the design of safer EMs, we
have developed a physics-based model to predict EM reactivity in silico, which is based on understanding how
kinetic energy is transferred through the vibrational degrees of freedom in a mechanically shocked EM crystal.
Following proof-of-concept VESUVIO measurements, we propose to use VESUVIO to map the structure of the
nuclear potential energy surfaces (NEPSs) associated with the reactive moieties of model EMs, whilst
simultaneously obtaining critical insight into the anharmonicity of EMs. In particular, we seek to elucidate how
NPESs and anharmonicity change with different EM molecular structure, an understanding that will ultimately
shape our ability the engineer the chemical features needed to design the reactivity of EMs.