Mechanism of the improvement of the energy of host–guest explosives by incorporation of small guest molecules: HNO3 and H2O2 promoted C–N bond cleavage of the ring of ICM-102

Abstract Host–guest materials exhibit great potential applications as an insensitive high-energy–density explosive and low characteristic signal solid propellant. To investigate the mechanism of improvement energy host–guest explosives by guest molecules, ReaxFF-lg reactive molecular dynamics simulations were performed to calculate thermal decomposition reactions systems ICM-102/HNO 3 , ICM-102/H 2 O pure ICM-102 under different constant high temperatures heating rates. Incorporation molecules significantly increased level system. However, initial reaction path molecule was not changed molecules. The did initially participate in host reaction. After a period time, H HNO promoted cleavage C–N bond ring. Stronger oxidation higher oxygen content resulted more obviously accelerating destruction ring structure. accelerated endothermic ICM-102, but they played important role intermediate exothermic stage: incorporation (HNO ) greatly improved heat release rate. Although energies clearly had little effect on stabilities systems.