Study the detail mechanisms of energetic materials thermal decomposition process at high temperature, is helpful to understand the detail reaction information and mechanism, which are foundation for understanding reactivity of energetic materials, design of mixed explosives and safety. In this work, new model and method effect of temperature and pressure for graphene (Gr) based HMX crystal were determined by ReaxFF molecular dynamic simulation. The thermal decomposition process, HMX molecules absorption on Gr surface of perfect HMX crystal, different direction crystal planes and HMX/Gr mixed models were studied at high temperature and pressure. The different configurations of HMX molecules adsorbed on graphene surface in the mixed system were confirmed by theoretical calculation method. We observed 3, 5 and 3 HMX configurations absorption on the graphene in the (001)/Gr, (010)/Gr and (100)/Gr range from normal pressure to 31 GPa, respectively. The time-dependent curves of fragments evolution, intermediates and pyrolysis products were analyzed. The results show that the rate constants of HMX molecules during thermal decomposition process can be significantly affect by adding graphene with HMX crystal. Gr is the most obvious inhibition effect on the thermal decomposition reaction of (010) surface of HMX/Gr, which indicates that graphene has a coupling between the temperature and thermal anisotropy effect, because of the NO2 functional groups steric hindrance and the interaction between graphene and HMX molecules. Gr also affects the initial reaction pathways of homolytic cleavage of N-NO2 bond forming nitro radical and HONO through the C=O, C-OH and C-OC bonds formation on graphene surface.
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