Experimental and theoretical investigation into the response to shock wave for booster explosives JO9C, JH14, JH6, and insensitive RDX

• Published in: Journal of molecular modeling Vol. 28; no. 11; p. 375
• Main Authors: Wu, Rui-qiang, Ren, Fu-de, Xie, Zhao-bian, Qiu, Li-li, Meng, Zi-hui, Zhang, Lu, Zhang, Bao-sen, Zhang, Zhi-teng, Cao, Duan-lin
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.11.2022; Springer Nature B.V
• Subjects: Binding energy; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Density; Energy of dissociation; Explosives; Free energy; Heat of formation; Molecular dynamics; Molecular Medicine; Original Paper; RDX; Shock waves; Theoretical and Computational Chemistry; Shock initiation pressure; Response to shock wave; Bond dissociation energy; M06-2X; Booster explosives; Molecular dynamics; Shock initiation of booster; Electrostatic potential
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-022-05366-7

In order to reduce the vulnerability, the responses to shock waves for booster explosives JO9C, JH14, JH6, and insensitive RDX were evaluated using shock wave partition loading test. To explain the experimental results, molecular dynamics simulation, intermolecular interaction and bond dissociation energy (BDE), and shock initiation pressures were evaluated using the B3LYP, MP2 (full), and M06-2X methods with the 6–311 +  + G(2df,2p) basis set. The order of the responsivity is JO9C > JH14 > JH6 > insensitive RDX. The binding energies follow the order of JH14* ≈ JO9C* < insensitive RDX* < JH6*. The interaction energies and BDEs are in RDX∙∙∙(CH 3 COOCa) +  > RDX∙∙∙CH 3 COOH > RDX∙∙∙CH 2 FCH 2 F. Thus, it can be inferred that for the RDX-based explosives, the stronger the binding energy, intermolecular interaction, and BDE are, the more insensitive the booster is, and thus, the larger energy has to be consumed to overcome the above three kinds of energies during the initiation process, leading to the smaller energy output and weaker response. However, it should be noted that it is mainly the density and the type of explosive that influence the depth of the dent produced on the steel witness block. The essence of the responses to shock waves is revealed by the reduced density gradient, atoms in molecules, and surface electrostatic potentials. Highlights • Response of booster to shock wave was evaluated by shock wave partition loading test. • Responsivity to shock wave is explained by binding energy, intermolecular interaction, and BDE. • Shock initiation pressures were evaluated. • Essence of responses to shock wave is revealed by RDG, AIM and ESP. Graphical Abstract