Theoretical Calculation of Cocrystal Components for Explosives: A Similarity Function of Energetic Supramolecules

Coordinating energy and sensitivity of explosives is a common challenge in the research field of energetic materials. Cocrystallization technology has alleviated the conflict between the energy and safety of high-energy explosives to a certain extent and has aroused the interest of researchers. Cocrystal component screening is the primary challenge in the preparation of energetic cocrystals. In this study, we developed a similarity function for explosives based on the molecular structure, polarity, and solubility. By calculating the similarity between 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX)- and 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20)-based cocrystal explosive components, the applicability of the similarity function was demonstrated, and six possible energetic cocrystal component formulations were preferentially selected from 18 new energy-containing ligands, which are HMX/3,6-diamino-1,2,4,5-tetrazine-1,4-dioxide (DATAD), HMX/1,3,3-trinitroazetidine (TNAZ), HMX/4-amino-3,5-dinitro-pyrazole (LLM-116), HMX/2-oxo-1,3,5-trinitro-1,3,5-triazacyclohexane (Keto-RDX), CL-20/TNAZ, and CL-20/Keto-RDX, respectively. The energetic supramolecular similarity function can achieve rapid screening of cocrystal explosive components and guide the experimental synthesis of energetic cocrystals.