Theoretical study of the reaction kinetics and the detonation wave profile for 1,3,5-triamino-2,4,6-trinitrobenzene

Y Long and J Chen, JOURNAL OF APPLIED PHYSICS, 120, 185902 (2016).

DOI: 10.1063/1.4967395

We simulate the reaction process of 1,3,5-triamino-2,4,6-trinitrobenzene in wide temperature and pressure ranges by molecular dynamics and evaluate the intermediate molecules, chemical reaction rates, and Hugoniot relations. Based on them, the leading shock wave, fast reaction zone, Chapman-Jouguet state, and slow reaction zone under detonation are investigated by different theoretical methods. A complete structure of the detonation wave is obtained. The calculated detonation velocity, detonation pressure, detonation products, and the length of the reaction zone are in agreement with the experiments and others' calculations. We find that some intermediate molecules play an important role in determining the reaction path of explosives but just remain a little after detonation, such as H-2 and NH3. Published by AIP Publishing.

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