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Shear-strain-induced chemical reactivity of layered molecular crystals

机译:剪切应变诱导的层状分子晶体的化学反应性

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摘要

A density-functional theory study of shear related dissociation of two molecular crystals, diamino-dinitroethylene (FOX-7) and triamino-trinitrobenzine (TATB), is presented. A detailed explanation is proposed for the fact that FOX-7 is more sensitive than TATB while their sensitivities to initiation of chemistry have been expected to be comparable. The authors suggest that shear plays a crucial role in the dissociation of molecules in organic energetic crystals and may be imperative in providing specific recommendations on ways for materials design.
机译:密度泛函理论研究剪切相关解离的两个分子晶体,二氨基二硝基乙烯(FOX-7)和三氨基三硝基苯嗪(TATB)。对于FOX-7比TATB更为敏感的事实提出了详细的解释,而人们预计它们对化学引发的敏感性是可比的。作者认为,剪切作用在有机高能晶体中的分子解离中起着至关重要的作用,在提供有关材料设计方法的具体建议时可能是必不可少的。

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