Molecular dynamics application of cocrystal energetic materials: A review

Abstract Cocrystallization is an important method to obtain high-energy and low-sensitivity explosives. Therefore, the synthesis, structures, and properties of cocrystal energetic materials have become a highly active research topic. Studying the physical and chemical properties of cocrystal energetic materials by molecular dynamics is of great significance for the in-depth understanding and design/synthesis of new cocrystal energetic materials. This review introduces the method of molecular dynamics, the cocrystal energetic materials synthesized successfully to date, and the application of molecular dynamics to cocrystal energetic materials. The existing problems and future development directions are discussed. We hope that this review will encourage researchers interested in the field to design and synthesize high-energy and low-sensitive energetic materials with practical application value.