Nitrogen-Rich Heterocycles as Reactivity Retardants in Shocked Insensitive Explosives
Nitrogen-Rich Heterocycles as Reactivity Retardants in Shocked Insensitive Explosives
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DOI：
10.1021/ja808196e
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发表时间：
2009-04-22
影响因子：
15
通讯作者：
Goldman, Nir
中科院分区：
文献类型：
--
作者：
Manaa, M. Riad;Reed, Evan J.;Goldman, Nir
我们报告了第一个基于量子的多尺度模拟研究不敏感的高能材料三氨基三硝基苯（TATB）的冲击完美晶体的反应性。跟踪TATB经历过驱动冲击速度为9公里/秒，最多为0.43纳秒和10公里/秒，最多为0.2纳秒的化学转化揭示了高浓度的富氮杂环簇。TATE的进一步反应性由于这些杂环的形成，抑制了向流体N-2和固体碳的最终分解产物的转化。因此，燃烧结果提出了一种新的机制，富碳爆炸材料之前的缓慢扩散限制的过程中形成的散装固体从碳团簇，并提供了基本的洞察力，在原子水平的冲击TATB的长反应区。
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.