Investigating the Reaction-Mechanistic Effects of Nitrogenous Gases on the Thermal High-Temperature Decomposition of Ammonium Dinitramide-Based Liquid Propellant: Insights From Reactive Molecular Simulations

MX Yuan and WF Meng and T Zhang and ZY Guo and ZQ Sang and QQ Zheng and MY Zhao and YX Li and RK Du and YH Lan, PROPELLANTS EXPLOSIVES PYROTECHNICS, 50, 17-28 (2025).

DOI: 10.1002/prep.70017

The thermal decomposition of ammonium dinitramide (ADN)-based liquid propellant (ALP), which is composed of 63.4% ADN, 25.4% H2O, and 11.2% CH3OH by mass fraction, is significantly influenced by nitrogenous gases. To get a better insight into the effect of nitrogenous gases (N2, NH3, and NO2) on the thermal decomposition of ALP, the reactive force field ReaxFF-lg was employed to describe the bonding and debonding of ALP. Three models (ALP/N2, ALP/NH3, and ALP/NO2) have been constructed to study the reaction pathways, main products, as well as the influences on mechanisms in the thermal high-temperature decomposition of ALP at 1000-2500 K. The N & horbar;N bond in N2 was hardly broken to participate in the thermal high-temperature decomposition of ALP. NH3 inhibited the decomposition of center dot NH4 in ADN, while NO2 enhanced the dehydrogenation of NH3 and then accelerated the thermal decomposition of ADN. NH3 facilitated the generation of H2O and reduced the number of center dot H and center dot OH, whereas NO2 inhibited the generation of H2O. NO2 promoted the decomposition of CH3OH to produce CO2 at high temperatures. This study provided an atomic mechanism for the decomposition process of ALP/gases, which would be helpful for further studies on the reaction mechanism of energetic fuels.

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