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Qi-Long Yan and Svatopluk Zeman Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review International Journal of Quantum Chemistry 113

Version of Record online: 15 JUN 2012 | DOI: 10.1002/qua.24209

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Theoretical methods used to predict the mechanical and spark sensitivity of energetic materials are compared and discussed in this review. The current ability to predict sensitivity is merely based on a series of empirical rules, such as oxygen balance, molecular properties, and the ratios of carbon and hydrogen to oxygen in explosive compounds. These are valid only for organic classes of explosives, though some models have been also proposed for inorganic materials, such as azides.

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