Development of novel HNIW/N2 host-guest explosives with enhanced stability and performance via pressure-temperature strategy

Supramolecular assembly has emerged as a promising strategy to drive the development of high-performance energetic materials (HEDMs). In this study, we reported the fabrication of novel HNIW/N 2 host–guest explosives using DAC combined with pressure–temperature (P-T) strategy. The molecular composition and crystal structure were analyzed through Raman spectroscopy, synchrotron radiation XRD and DFT calculations. High-pressure Raman spectroscopy and quantum chemical calculations confirmed the stabilizing effect of nitrogen on structural stability of explosive crystals. Remarkably, HNIW/N 2 exhibited superior detonation performance (D V  = 9646 m/s, P = 43.4 GPa), and the formation mechanism of host–guest explosives was illustrated from the perspective of crystal stacking. The newly constructed HNIW/N 2 host–guest explosives realized the green and safe incorporation of nitrogen, as well as enhanced the structural stability and detonation performance for explosive crystals. The study can offer valuable insights into the design of advanced energetic materials and underscore the potential of supramolecular assemblies in this field.