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-NO2 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, CO2, and H2O, while NO, N2, H2O 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.

Automated summary

Reactive molecular dynamics simulations were used in this study to investigate the decomposition behavior of TNTNB under different stimulations. The results show that both thermal and shock stimuli cause the initial decomposition of TNTNB by breaking the N-NO2 bond. However, at a constant high temperature, the C-6 ring undergoes structural rearrangement leading to the formation of a C-3-C-5 bicyclic structure, followed by the breaking of the C-3 and C-5 rings. The main final products of TNTNB under shock are N-2, CO2, and H2O, while NO, N2, H2O, and CO are formed at 1 atm under a constant high temperature, with pressure being the main reason for this difference.