Adiabatic and constant volume decomposition process of condensed phase δ-1,3,5,7-tetranitro-1,3,5,7-tetrazocane at high temperatures: Quantum molecular dynamics simulations.

We performed quantum molecular dynamics simulations to investigate the initiation chemistry of condensed phase δ-HMX at high temperatures by maintaining constant energy and volume to model adiabatic initiation process. The decomposition of HMX began by the C-N bond breaking in one molecule and by the C-H bond cleavage in other HMX molecule at 2400 K. At 2700 K, HMX is triggered by only one path that the C-N bond broke and the ring opened. At 3000 K, the decomposition of HMX is triggered by the C-H bond and N-O bond fission in the branch chains. There are seven decomposition channels observed during the whole decomposition stage. The N-O bond cleavage is a dominant reaction pathway. The boat configuration of the HMX molecule caused a new reaction channel to be happened by forming a new N-N bond. Another new reaction channel took place to form a new N-C bond due to intermolecular effects.