Initial chemical events in shocked octahydro-1,3,5,7-tetranitro-1,3,5,7- tetrazocine: a new initiation decomposition mechanism.

摘要: We have performed ab initio molecular dynamics simulations in conjunction with the multiscale shock technique to study initial chemical processes of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) under wave loading. The results show that decomposition shocked HMX is triggered by N-O bond breaking and ring opening. This will initiate many reactions lead production small radicals at a moment. As compression continues, these recombine produce large further form ring-shaped radicals. Then, begin decompose. It also found system transiently produces number metallic states compression. Our thus suggest new mechanism for provide fundamental insight into atomistic level, which important implication understanding development energetic materials.