Insight into the combustion mechanism of nitroglycerin/nano-aluminum composite materials

Y Zhao and Z Mei and FQ Zhao and SY Xu and XH Ju, STRUCTURAL CHEMISTRY, 32, 387-394 (2021).

DOI: 10.1007/s11224-020-01640-7

The ReaxFF-lg is used to simulate the thermal decomposition of the pure nitroglycerin (NG) and nitroglycerin/nano-Al (NG/Al) systems. The simulation results show that the decomposition pathway of NG is the rupture of C-H and O-N bonds. However, the rupture of C-O and N-O bonds of NG is the main decomposition pathway in the NG/Al system. The strong attraction Al to oxygen atoms accelerates NG decomposition. The reaction of the NG/Al system begins on the surface between NG and Al. The surface of aluminum particles is the first to be oxidized. As the temperature increases, O atoms attached to the surface of Al particles penetrate into the aluminum particles. The interior of aluminum particles gradually becomes disordered and fluffy from orderly arrangement. The interaction between O and Al constitutes the early combustion reaction of the NG/Al system, which reduces the production of O-containing intermediates. The attraction of Al to C is greater than that to N at high temperatures, which increases the yield of C-Al cluster and decrease the yield of CO(2)at high temperature. The decomposition of NG/Al is an exothermic reaction without energy barrier. The decomposition of NG needs to overcome an energy barrier of 44.27 kcal/mol. Adiabatic simulation shows that the decomposition rate, heat release rate, and energy release rate of the NG/Al system are significantly higher than those of the NG system. This work presents a comprehensive insight into the interaction mechanism between nano-Al and NG.

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