Kinetic Simulation of the Reaction between N,N-dimethylazidoethylamine (DMAZ) and Dinitrogen Tetroxide (NTO) based on Density Functional Theory

Abstract The long ignition delay time of N,N-dimethylazidoethylamine (DMAZ) and dinitrogen tetroxide (NTO) limits the application of DMAZ. In order to explore the ignition mechanism of DMAZ and NTO and to obtain a theoretical basis for shortening the ignition delay time, the reaction between DMAZ and NO2/NTO was studied based on density functional theory (DFT). The results showed that under the conditions of gas phase and NTO liquid phase, the main path of the reaction is that NO2 attacks the secondary hydrogen atom of DMAZ. The reaction enthalpy is higher than that in the NTO liquid phase, indicating that the gas phase reaction absorbs more energy and is not easy to proceed, while the NTO liquid phase reaction is easier. The combustion mechanism of DMAZ and NTO was preliminarily obtained. It is speculated that under actual working conditions, DMAZ and NTO mainly undergo the liquid-phase reaction。