Understanding how and why conventional energetic materials detonate is important in developing novel, 'green' high energy density materials (HEDMs) to replace hazardous compounds in current use. Since detonation is a unique condensed-phase process involving molecular eliminations and rearrangements, computational tools are necessary to understand why certain pathways are more favorable than others. Detonation is nearly instantaneous making experimental data limited; thus, condensed-phase calculations can determine how intermolecular interactions are affected by pressure, temperature and unit cell size. Geometries are optimized from the X-ray crystal structure, and pressure is applied to the system to determine changes in packing, conformation and vibrational frequencies. Molecular dynamics simulations show how intermolecular interactions change over time. As pressure is applied to the system, the unit cell becomes more compact and hydrogen bonding interactions increase, indicating that intermolecular interactions are crucial in detonation. Condensed-phase calculations can provide insight into understanding the origins of energetic properties at a molecular level and the observed energetic potential.

Influence of intramolecular and intermolecular interactions on the sensitivity of energetic materials

255th National Meeting (2018)

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