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 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.