Ignition Performance and Reaction Dynamics of DMAZ/DN-10 Composite Fuel and N2O4 Oxidant: DFT-based calculations and experimental verification

DMAZ (2-dimethylaminoethylazide) is a liquid rocket fuel, which is considered a lucrative spacecraft propellant to replace the toxic monomethylhydrazine, while DN-10 (1,10-diazidodecane) is a new type of synthesized high-energy fuel with 1,10 positions of the alkyl group substituted by azide, making it higher energy. This study investigated the DMAZ/DN-10 formulated fuel performance experimentally and theoretically via the density functional theory (DFT), revealing increased density and significantly enhanced combustion heat compared with pure DMAZ. However, its ignition required heating. The ignition delay, active sites, reactivity, and hydrogen abstraction barrier were determined based on DFT calculations. The DN-10 reactivity was lower than that of DMAZ, and the transition-state barrier of DN-10 in hydrogen abstraction was higher than that of DMAZ, implying that hydrogen abstraction of DN-10 required more energy and exhibited a larger enthalpy change than DMAZ. Therefore, DN-10 ignition did not occur at room temperature but succeeded at elevated temperatures. This study results are considered instrumental in the substantiated optimization of formulated fuels.