Decomposition mechanism of 1,3,5-trinitro-2,4,6-trinitroaminobenzene under thermal and shock stimuli using ReaxFF molecular dynamics simulations.

To obtain atomic-level insights into the decomposition behavior of 1,3,5-trinitro-2,4,6-trinitroaminobenzene (TNTNB) under different stimulations, this study applied reactive molecular dynamics simulations to illustrate the effects of thermal and shock stimuli on the TNTNB crystal. The results show that the initial decomposition of the TNTNB crystal under both thermal and shock stimuli starts with the breakage of the N-NO 2 bond. However, the C 6 ring in TNTNB undergoes structural rearrangement to form a C 3 -C 5 bicyclic structure at a constant high temperature. Then, the C 3 and C 5 rings break in turn. The main final products of TNTNB under shock are N 2 , CO 2 , and H 2 O, while NO,  N 2,  H 2 O and CO are formed instead at 1 atm under a constant high temperature. Pressure is the main reason for this difference. High pressure promotes the complete oxidation of the reactants.