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We have performed quantum-based molecular dynamics (MD) simulations to investigate the initial chemical processes of the TATB under different temperatures. A self-consistent charge density-functional tight-binding (SCC-DFTB) method was employed.The results show that a large number of clusters (such as C 12 H 12 O 8 N 10 , C 12 H 12 O 12 N 12 , C 12 H 12 O 6 N 9 , C 18 H 18 O 16 N 17 ) formed in the initial reaction process, which indicates that the initial heating mainly results in the binding of TATB adjacent molecules rather than their decomposition. Moreover, the stability sequence of bonds is C-C &gt; N-H &gt; C-NH 2  &gt; C-NO 2  in our research, C-NO 2  is the main reaction path at 1500 K, and C-NO 2  and C-NH 2  are the main reaction path at 2000 K. When temperature increase to 2500 K and 3000 K, the homolytic cleavage of the N-NO 2  and C-NH 2  bonds is suppressed, and the C-H bond dissociation becomes the primary pathway for TATB decomposition in its early stages.

Initial Decomposition of Condensed-Phase 1,3,5-Triamino-2,4,6-trinitrobenzene under High Temperature