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 (similar to 10(5) molecules) via the fragment-based design, and four criteria, namely, oxygen-fluorine balance, detonation velocity, the drop weight impact height h(50), 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.

Automated summary

An advanced approach combining combinatorial library design and high-throughput screening was developed to accelerate the search for CHONF-containing energetic materials with higher energy density. Approximately two thousand target molecules with promising properties were discovered, and the effectiveness of the approach was verified through DFT calculations. The study aims to provide new insights into the fast discovery of novel high-energy-density materials.