Accelerating the search of CHONF-containing highly energetic materials by combinatorial library design and high-throughput screening

An advanced approach of combinatorial library design and high-throughput screening was developed to accelerate the search of CHONF-containing energetic materials with higher energy density than the current level. The combinatorial library was constructed with a large chemical space (∼10⁵ molecules) via the fragment-based design, and four criteria, namely, oxygen-fluorine balance, detonation velocity, the drop weight impact height h₅₀, and the synthesis difficulty, were proposed to achieve the high-throughput screening. About two thousand target molecules with some promising properties comparable to CL-20 were discovered primarily, and the effectiveness of the proposed approach was further verified by DFT calculations. Two of the top ten screened molecules have high detonation velocities approaching 9900 m/s. Besides, the relationship between structural fragments and properties was revealed based on the statistical analysis of a large number of molecules, showing the importance of featural fragments on promoting detonation performance. Hopefully, the exploration herein could enlighten new insight into the fast discovery of novel high-energy–density materials.