Deep Potential Molecular Dynamics Study of Chapman-Jouguet Detonation Events of Energetic Materials

JD Zhang and W Guo and YG Yao, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14, 7141-7148 (2023).

DOI: 10.1021/acs.jpclett.3c01392

Detonation of energetic materials (EMs) is of great importancefor military applications, while the understanding of detailed eventsand mechanisms for the detonation process is scarce. In this study,the first deep neural network potential NNP_Shock for molecular dynamics(MD) simulation of shock-induced detonation of EMs was generated basedon a deep potential model, providing DFT accuracy but 10(6) times the computational efficiency. On this basis, we employ ourdeep potential to perform MD simulations of shock-induced detonationof high-performance EM material 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane(CL-20, C6H6N12O12) andobtain the theoretical Chapman-Jouguet (C-J) detonation velocitiesand pressures directly by multiscale shock technique (MSST) for thefirst time, which are in good agreement with experiment. In addition,the Hugoniot curves and initial reaction mechanisms were successfullyobtained. Therefore, the NNP_Shock potential is competent in researchof the detonation performance and shock sensitivity of CL-20, andthe method can also be transplanted to studies of other EMs.

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