Inversely deducing the initiation mechanism of energetic materials under pressure from possible defect states in nitromethane

In the present research on the sensitivity and initiation mechanism of energetic materials, most attention is focused on the high temperature and molecular vacancy defect states. The nitromethane supercells with various atomic vacancies are investigated under different pressures from 0 to 50 GPa. We find that the oxygen atom is the easiest to deliver from the supercell. The results indicate that the formation of vacancies leads the conductivity for the imperfect crystals. From a series of phenomena in this simplest energetic material with atomic vacancy defects, we deduce a detonation mechanism, which may be suitable for other energetic materials.