Reaction violence difference revealed by reactive molecular dynamics : Comparison of the thermal decomposition of hexahydro-1, 3, 5-trinitro-1, 3, 5-triazine and benzotrifuroxan

The thermal decomposition of 1,3,5‐triamino‐2,4,6‐trinitrobenzene (TATB) and benzotrifuroxan (BTF) at 3500 K was investigated and compared by molecular dynamics simulations using the ReaxFF force field. Several factors with influence on the reaction violence were analyzed. The thermal decomposition of BTF was found to proceed with a higher reaction frequency compared to TATB. The reaction frequency of TATB increased fast before dropping rapidly at the initial stage. This phenomenon was not observed for BTF. A hindered carbon ring cleavage along with initial decomposition path and cluster formation steps were suggested to explain the sluggish decomposition of TATB.