4.7 Article

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

Journal

SCIENTIFIC REPORTS
Volume 11, Issue 1, Pages -

Publisher

NATURE RESEARCH
DOI: 10.1038/s41598-021-89939-1

Keywords

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Funding

  1. National Natural Science Foundation of China [11832006]

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The study shows that guest molecules significantly increase the energy level of the host-guest explosive system, accelerate the thermal decomposition reactions of the explosives, and play a more important role in the intermediate exothermic reaction stage.
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 the improvement of the energy of host-guest explosives by guest molecules, ReaxFF-lg reactive molecular dynamics simulations were performed to calculate the thermal decomposition reactions of the host-guest explosives systems ICM-102/HNO3, ICM-102/H2O2, and pure ICM-102 under different constant high temperatures and different heating rates. Incorporation of guest molecules significantly increased the energy level of the host-guest system. However, the initial reaction path of the ICM-102 molecule was not changed by the guest molecules. The guest molecules did not initially participate in the host molecule reaction. After a period of time, the H2O2 and HNO3 guest molecules promoted cleavage of the C-N bond of the ICM-102 ring. Stronger oxidation and higher oxygen content resulted in the guest molecules more obviously accelerating destruction of the ICM-102 ring structure. The guest molecules accelerated the initial endothermic reaction of ICM-102, but they played a more important role in the intermediate exothermic reaction stage: incorporation of guest molecules (HNO3 and H2O2) greatly improved the heat release and exothermic reaction rate. Although the energies of the host-guest systems were clearly improved by incorporation of guest molecules, the guest molecules had little effect on the thermal stabilities of the systems.

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