Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 131, Issue 15, Pages 5483-5487Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja808196e
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- U.S. Department of Energy Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
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We report the first quantum-based multiscale simulations to study the reactivity of shocked perfect crystals of the insensitive energetic material triaminotrinitrobenzene (TATB). Tracking chemical transformations of TATB experiencing overdriven shock speeds of 9 km/s for up to 0.43 ns and 10 km/s for up to 0.2 ns reveal high concentrations of nitrogen-rich heterocyclic clusters. Further reactivity of TATE; toward the final decomposition products of fluid N-2 and solid carbon is inhibited due to the formation of these heterocycles. bur results thus suggest a new mechanism for carbon-rich explosive materials that precedes the slow diffusion-limited process of forming the bulk solid from carbon clusters and provide fundamental insight at the atomistic level into the long reaction zone of shocked TATB.
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