Reaction Dynamics Study of Hypergolic Bipropellants: Azide Amine and Dinitrogen Tetroxide

JS Zhao and ZY Huang and GF Jin and MN Gao and HX Zhu, PROPELLANTS EXPLOSIVES PYROTECHNICS, 46, 1679-1686 (2021).

DOI: 10.1002/prep.202100168

In order to analyze the reaction mechanism between N,N-dimethyl-2-azide- ethylamine (DMAZ) and nitrogen tetroxide (NTO), a stable conformation of DMAZ molecule was first searched. Then, the changes of the potential energy and the products generated in the simulation process were analyzed by the reaction molecular dynamics. Finally, the potential energy surface, reaction rate constant and activation energy of H atom abstraction were calculated based on density functional theory. The results show that the stable conformation of DMAZ looks like a scorpion. In the simulation, the potential energy of the system increased sharply in the endothermic reaction, and then decreased in the exothermic chemical reaction. Compared with N,N,N',N'-tetramethyl ethylenediamine (TMEDA), the reaction speed of DMAZ/NTO was higher, and the energy released was also higher. The reaction products of DMAZ/NTO and TMEDA/NTO were mainly H2O, N-2 and CO2.With the increase of temperature, the rate constant of H atom abstraction increased exponentially. The rate of increase in path H3(it means that NO2 reacts with the H3 atom of DMAZ) was much higher than that of path H14 (it means that NO2 reacts with the H14 atom of DMAZ). The activation energies of H atom abstraction in path H3 and H14 were 16.60 kJ mol(-1) and 61.08 kJ mol(-1) respectively.

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