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

SYNOPSIS: 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 δ-HMX molecules are decomposition by seven channels. The reaction energy of each modes are calculated. Finally, the HMX crystal decomposes to produce abundant intermediates.253