Thermal decomposition mechanism of nitroglycerin by nano-aluminum hydride (AlH3): ReaxFF-lg molecular dynamics simulation

Nano-AlH3 alters the decomposition pathway of NG. In NG/AlH3, the dissociation of oxygen from NG becomes the main decomposition pathway. NG interacts with AlH3 to form passivation layer dominated by Al-O. Oxygen atom penetrates inside AlH3, which destroys the ordered structure of AlH3. The reaction between NG and AlH3 is carried out through atomic diffusion. The C-Al bonds tend to form at high temperatures, N-Al bond is not easy to form H2O yield in NG/AlH3 increases, while CO2 yield decreases. The formation of H2O and C-Al leads to O-Al decrease. Energy release a of NG/AlH(3 )is much higher than that of NG.