Multiple Reaction Pathways in Shocked 2,4,6-Triamino-1,3,5-trinitrobenzene Crystal
نویسندگان
چکیده
Detonation processes probed with atomistic details have remained elusive due to highly complex reactions in heterogeneous shock structures. Here, we provide atomistic details of the initial reaction pathways during shock-induced decomposition of 2,4,6-triamino-1,3,5-trinitrobenzene (TATB) crystal using large reactive molecular dynamics simulations based on reactive force fields. Simulation results reveal the existence of three competing intermolecular pathways for the formation of N2. We also observe the formation of large nitrogenand oxygen-rich carbon aggregates, which delays the release of final reaction products.
منابع مشابه
Anion˗π and Intramolecular Hydrogen Bond Interactions in the Various Complexes of 1,3,5-Triamino-2,4,6-trinitrobenzene with H-, F-, Cl- and Br- Anions
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