Insight into thermal decomposition behavior of ammonium dinitramide-based liquid propellant through reactive molecular dynamics simulations

The thermal decomposition characteristics and fuel oxidation mechanism of ammonium dinitramide (ADN)-based liquid propellant are of great practical significance, but it is difficult to detect the whole intermediates and products using traditional experimental methods. In this paper, the thermal decomposition of ADN-based liquid propellant at different temperatures (1500, 2000, 2500, and 3000 K) was simulated using the reactive molecular dynamics method. The effect of temperature on the thermal decomposition of propellant and the distribution of the main products were investigated. The results showed that the temperature played a role in promoting the decomposition of propellant. The main products of ADN-based liquid propellant were N₂, H₂O, NH₃, HNO₃, ⋅NHO, CH₂O, CO₂, and NO₂, while their evolution and generation pathways were also described in detail. The initial decomposition of ADN was the breakage of N−H bonds in ⋅NH₄ or N−N/N−O bonds in ⋅N(NO₂)₂, and methanol generated free radicals by dehydrogenation. There was no direct chemical reaction between ADN and methanol, and the interaction was accomplished through the generation and consumption of free radicals. H₂O provided a large amount of ⋅H and ⋅HO leading to a lower activation energy of ADN in propellant than that from reference. The overall reaction mechanism of the liquid propellant was deduced. The results would help to further investigate the reaction mechanism of ADN-based liquid propellants.