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

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Abstract 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… Click to show full abstract

Abstract 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/AlH3 is much higher than that of NG.

Keywords: alh3; nano; decomposition mechanism; mechanism nitroglycerin; thermal decomposition

Journal Title: Chemical Physics Letters
Year Published: 2021

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