Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review

Abstract

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.

Highly energetic compositions based on functionalized carbon nanomaterials

“…Both experimental and empirical methods were established to determine or predict the sensitivity of EMs. 321 In past decades, considerable efforts were made to improve the survivability and safety of munitions, during which many new insensitive energetic compounds, as well as mitigation techniques, were developed. [322][323][324][325] As suggested by many researchers, the important factor determining the sensitivity of EMs, the subthreshold ignition, involves the generation of hot spots.…”

Fabrication and Characterization of PMMA/HMX-based Microcapsules via in situ Polymerization

“…Thermal stability is widely considered as a key characteristic for energetic materials [23]. The DSC analyses of recrystallized HMX, F 2602 /HMX, PMMA/ HMX and PMMA/HMX-based microcapsule samples are shown in Figure 6.…”

A Facile Synthesis of 3,3'-Dinitro-5,5'-Diamino-Bi-1,2,4-Triazole and Its Thermal Decomposition Study

“…The bond-dissociation energy can reflect the change of the standard enthalpy while a chemical bond is cleaved by homolysis [39], which is helpful and frequently used in evaluating the thermal stability of energetic compounds in theoretical studies [40][41][42][43]. In the present case, to analyze the weakest bond in the thermal decomposition, DABNT was firstly optimized by the density functional theory (DFT) method without imaginary frequencies and its geometrical structure is shown in Figure 7.…”