From Concept to Synthesis: Developing Heat-Resistant High Explosives through Automated High-Throughput Virtual Screening

In this paper, we investigate the utilization of high-throughput virtual screening (HTVS) to identify and develop novel heat-resistant high explosives (HRHEs) that possess a decomposition temperature exceeding 300 °C and a detonation velocity surpassing 8000 m·s–1. To achieve this, we constructed a molecular library composed of pyrimidine as the parent ring and various five-membered heterocycles as guest rings connected by an amino bridge. The GFN-xTB method, an extended tight binding method, is employed to facilitate geometry optimization and vibrational analysis, thereby enabling the application of more precise and versatile quantum chemical calculation in the HTVS workflow. Our screening efforts resulted in the synthesis of three compounds that exhibited remarkable stability with decomposition temperatures exceeding 320 °C, suggesting their potential as HRHEs. Notably, compound K19-21 demonstrated a decomposition temperature of 324.6 °C and a detonation velocity of 8293 m·s–1, surpassing both 2,2′,4,4′,6,6′-hexanitrostilbene (HNS) and 2,6-bis(picrylamino)-3,5-dinitropyridine (PYX) and rivaling l,3,5-triamino-2,4,6-trinitrobenzene (TATB). These results support the efficacy of our molecular library design concepts and screening workflow. Overall, our study underscores the importance and potential of HTVS in accelerating the discovery of new materials possessing the desired properties, especially in the field of energetic materials.