A complete thermal decomposition mechanism study of an energetic-energetic CL-20/DNT cocrystal at different extreme temperatures by using ReaxFF reactive molecular dynamics simulations

2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) is a high energetic material (HEM) and have unique features including, high density, high explosion, and better oxidizer to fuel ratio, which makes it prominent as compared tp other explosive materials such as; RDX and HMX. Although; CL -20 has attractive detonation properties but due to its thermal sensitivity its uses are very limited. In modern years, cocrystallization was considered as an effective, unique, and novel methodology to reduce the sensitivity of HEMs. In this study, we reported the detailed thermal decomposition mechanism of the CL-20/DNT cocrystal at different extreme temperatures was studied by using the ReaxFF/lg reactive molecular dynamics (MD) simulations. In the thermal decomposition analysis of CL-20/DNT cocrystal, initial, intermediates, final products, total number of species, potential energy, decomposition mecha-nism, reaction kinetics, cluster growth, and bond cleavage/bond formation were studied. The results of CL-20/DNT decomposition analysis were compared to pure epsilon-CL-20 decomposition analysis where the findings reflected that the CL-20/DNT cocrystal performed better than pure CL-20 in terms of sensitivity, potential energy, total number of species, number of carbon clusters, and explosion energy. Furthermore, the decomposition mechanism provides the exact information about the thermal stability, evolution of hot spots, reaction zones formation, and reaction kinetics. This study will provide a strong basis and open up a new direction to find the decomposition mechanisms of high energetic cocrystals.(c) 2022 Elsevier B.V. All rights reserved.

Automated summary

In this study, the thermal decomposition mechanism of CL-20/DNT cocrystal at different extreme temperatures was simulated and analyzed. The results showed that the CL-20/DNT cocrystal outperformed pure CL-20 in terms of sensitivity, potential energy, total number of species, number of carbon clusters, and explosion energy.