Molecular dynamics and experimental study on DAP-4/TNT melt-cast composites: interfacial interactions, structural properties, and safety performance

, only 8.5% lower than that of pure DAP-4, while the 20:80 ratio achieves an 18.4% increase compared to pure TNT. This work elucidates the structure-property relationship in composite energetic materials from molecular to macroscopic levels, demonstrating that rational compositional design can effectively balance energy output and safety. The findings provide a chemical engineering perspective for the development of advanced molecular perovskite energetic materials with tunable performance.