Context: To address the issue that the output charge in existing Deflagration to Detonation Transition (DDT) detonators cannot withstand high temperatures of 200 °C, and to improve the output performance of the detonator, a CL-20 (Hexanitrohexaazaisowurtzitane) based polymer bonded explosive (PBX) was investigated as the primary charge material for the detonator. To select the most suitable binder for thermal resistance, molecular dynamics (MD) simulations were employed to evaluate the performance of different binders at various crystal planes and temperatures. The results indicate that among the five PBXs models, CL-20/F2602 exhibits the highest binding energy and the shortest bond initiation length at both ambient and elevated temperatures. CL-20/F2611 demonstrates stronger hydrogen bonding interactions and superior thermal stability at high temperatures. CL-20/PCTFE shows the best ductility, while CL-20/F2602 possesses the second-best ductility. Therefore, PBXs containing F2602 possess the best stability, compatibility, and satisfactory ductility, while PBXs with F2611 exhibit the best thermal stability. Both F2602 and F2611 are suitable as binders for CL-20.
Methods: Molecular dynamics (MD) simulations were carried out using the Materials Studio software to calculate the binding energies, trigger bond lengths, and mechanical properties of five PBX models at different crystal planes at 298 K, and at various temperatures on the (0 1 1) crystal plane after a 1 ns NPT dynamics simulation. The total MD simulation time was 1 ns, with a time step of 1 fs, and the COMPASS force field was employed throughout the simulation.
Keywords: CL-20; Materials studio; Molecular dynamics; Polymer bonded explosive (PBX).
© 2025. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.