A Simple Method for the Prediction of the Detonation Performances of Metal-Containing Explosives

Abstract

Accurate prediction to the detonation performances of different kinds of energetic materials has attracted significant attention in the area of high energy density materials (HEDMs). A common approach for the estimation of CHNO explosives is the Kamlet-Jacobs (K-J) equation. However, with the development of energetic materials, the components of explosives are no longer restricted to CHNO elements. In this study, we have extended the K-J equation to the calculation of certain metal-containing explosives. A new empirical method, in which metal elements are assumed to form metallic oxides, has been developed on the basis of the largest exothermic principle. In this method, metal oxides can be deemed as inert solids that release heat other than gases. To evaluate the prediction accuracy of new method, a commercial program EXPLO5 has been employed for the calculation. The difference involved in the ways of treating products has been taken into account, and the detonation parameters from two methods were subject to close comparison. The results suggest that the mean absolute values (MAVs) of relative deviation for detonation velocity (D) and detonation pressure (P) are less than 5%. Overall, this new method has exhibited excellent accuracy and simplicity, affording an efficient way to estimate the performance of explosives without relying on sophisticated computer programs. Therefore, it will be helpful in designing and synthesizing new metallic energetic compounds.

A Highly Energetic N‐Rich Metal–Organic Framework as a New High‐Energy‐Density Material

“…The detonation pressure P and detonation velocity D of compound 1 were calculated to be 35.32 GPa and 8.47 km s À1 by means of KamletJacobs equations (Table S2, Supporting Information). [13] As hypothesized, the high strain energy fixed in the 3D MOF-based energetic materiali sr eleased as extra energy during the detonation.…”

Self-assembled energetic coordination polymers based on multidentate pentazole cyclo-N5−

“…. , and detonation pressure (P) are pivotal parameters for energetic CPs. On the basis of the largest exothermic principle proposed by Kamlet-Jacobs (K-J) [37], We employed a widely used empirical method [38,39] proposed by Pang and coworkers [40] to investigate the detonation properties of metal-containing energetic CPs. The detonation reactions of CP 1 and 2 are described by Equation S5, 6, and the detonation properties are calculated by K-J equations (see Supporting Information).…”

A new family of insensitive energetic copolymers composed of nitro and nitrogen-rich energy components: Structure, physicochemical property and density functional theory

“…According to the order of H 2 O, CO 2 , C in forming detonation products [57], the detonation reactions of 1-6 were listed as follows: The calculated values of E det and E det are listed in Table 4. The results show that the H det of compounds 1-6 are obviously higher than that of the classic explosives, such as TNT (1.22 kcal g −1 ) and RDX (1.44 kcal g −1 ) [58].…”