Influence of cavity crystal defects on the thermal ecomposition mechanism of NTO

The impact of cavity crystal defects on the thermal decomposition process of 3-nitro-1,2,4-triazol-5-one (NTO) was examined utilizing the reaction molecular dynamics method. A perfect crystal model of NTO and crystal models with cavity defects at concentrations of 0.78%, 1.17%, 2.34%, 3.13%, and 5.10% were constructed, and the potential energy and product changes in the isothermal mode at 2500 K were calculated. The impact of cavity defects was analyzed for the initial reaction stages, and the thermal decomposition reaction rate of 2500 K was calculated. The results demonstrate that at 2500 K, the complex reaction of NTO is enhanced, with the denitration reaction emerging as the dominant initial reaction type, followed by the ring-breaking reaction, and the proton transfer reaction occurring with a lower frequency. The principal intermediate products were CO₂, NO₂, HON, etc. The final products included N₂, N₄, H₂O, HO₂, and O₂. In the range of 0.78% to 2.34% cavity content, the initial chemical reaction rate of NTO exhibited a slowing down trend with the increase of hole concentration. A collapse in the crystal structure accompanied this. Conversely, an acceleration was observed in the initial chemical reaction rate of NTO when the cavity concentration exceeded 2.34%.