Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review. Issue 8 (15th June 2012)

• Record Type: Journal Article
• Authors: Yan, Qi‐Long; Zeman, Svatopluk
• Is Part Of: International journal of quantum chemistry. Volume 113:Issue 8(2013:Apr. 15)
• Page Start: 1049
• Page End: 1061
• Publication Date: 2012-06-15
• Subjects: Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.24209
• Languages: English
• ISSNs: 0020-7608

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>Over the past 20 years, a number of scientists have conducted numerous fundamental investigations based on quantum chemistry theory into various mechanistic processes that seems to contribute to the sensitivity of energetic materials. A large number of theoretical methods that have been used to predict their mechanical and spark sensitivity are summarized in this article, in which the advantages and disadvantages of these methods, together with their scope of use are clarified. In addition, the theoretical models for thermal stability of explosives are briefly introduced as a supplement. It has been concluded that the current ability to predict sensitivity is merely based on a series of empirical rules, such as simple oxygen balance, molecular properties, and the ratios of C and H to oxygen for different classes of explosive compounds. These are valid only for organic classes of explosives, though some special models have been proposed for inorganic explosives, such as azides. An exact standard for sensitivity should be established experimentally by some new techniques for both energetic compounds and their mixtures. © 2013 Wiley Periodicals, Inc.</p> </abstract>