Kinetic simulation of the reaction between N,N-dimethylazidoethylamine (DMAZ) and dinitrogen tetroxide (NTO) based on density functional theory

This study focuses on the application of N,N-dimethylazidoethylamine (DMAZ) as an alternative fuel to the traditional hydrazine fuel. Shortening ignition delay time is the key factor for the DMAZ application. In order to explore the ignition mechanism of DMAZ and NTO, the reaction mechanism between DMAZ and NO₂/NTO was studied based on density functional theory (DFT). The results showed that under the conditions of the gas phase and NTO liquid phase, the main path of the reaction is that NO₂ attacks the secondary hydrogen atom of DMAZ. The gas-phase 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.