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Stress-induced activation of decomposition of organic explosives: a simple way to understand

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Abstract

We provide a very simply way to understand the stress-induced activation of decomposition of organic explosives by taking the simplest explosive molecule nitromethane (NM) as a prototype and constraining one or two NM molecules in a shell to represent the condensed phrase of NM against the stress caused by tension and compression, sliding and rotational shear, and imperfection. The results show that the stress loaded on NM molecule can always reduce the barriers of its decomposition. We think the origin of this stress-induced activation is due to the increased repulsive intra- and/or inter- molecular interaction potentials in explosives resulted from the stress, whose release is positive to accelerate the decomposition. Besides, by these models, we can understand that the explosives in gaseous state are easier to analyze than those in condensed state and the voids in condensed explosives make them more sensitive to external stimuli relative to the perfect crystals.

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Acknowledgments

Dr. Zhang greatly appreciates the financial support from the Science and Technology Fund of CAEP (2011A0302014) and the National Natural Science Foundation of China (21173199 and 11072225).

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Authors and Affiliations

  1. Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P.O. Box 919-327, Mianyang, Sichuan, China, 621900

    Chaoyang Zhang

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  1. Chaoyang Zhang
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Correspondence to Chaoyang Zhang.

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Zhang, C. Stress-induced activation of decomposition of organic explosives: a simple way to understand. J Mol Model 19, 477–483 (2013). https://doi.org/10.1007/s00894-012-1575-0

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  • DOI: https://doi.org/10.1007/s00894-012-1575-0

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