Reaction mechanism of hydrogen peroxide enhancing detonation performance in the host-guest structure of CL-20 by reactive molecular dynamics simulations

Abstract

Host-guest energetic materials show a promising future for the prominent improvement in detonation properties. Understanding how the host-guest structure affects the detonation properties is of instructive significance for improving the safety of energetic materials and their detonation performances by modifying the structure. In this work, we performed ReaxFF-lg reactive molecular dynamics simulations in conjunction with MSST to investigate the influence of H2O2 in CL-20/H2O2 host-guest structure under shock loading. Thermal parameters, primary reactions, the evolution of the species and clusters were analyzed respectively to demonstrate the differences caused by shockwave velocities. According to the self-defined parameter R, which is proved to well describe the state of the simulation system, H2O2 molecules embedded in the void space of CL-20 crystal limit the size of the clusters and contribute to the energy release under shock loading. This study provides new insights into the influence of embedded molecules in host-guest structure upon shock loading at the microscale and has instructive implication for understanding and development of host-guest energetic materials.