Thermal decomposition behaviour of hexahydro-1, 3, 5-trinitro-1, 3, 5-triazine (RDX) under shock velocities by molecular dynamics simulation

Molecular dynamics simulation was used to investigate the reaction mechanism of hexahydro-1, 3, 5-trinitro-1, 3, 5-triazine (RDX) under shock velocities. The results indicate that N-NO₂ bond fission is the primary pathway for RDX decomposition in its early stages, followed by C-N bond cleavage the N₂, CO and CO₂ molecules are formed. The studies about the systems under various shock velocity yet keep the temperature at 300 K indicate the insensitive reaction process even under the higher relative velocity, which means that the formation of hot-spot is necessary for detonation. (authors)