Theoretical Investigation of Some High‐Performance Novel Amine Azide Propellants

Abstract

AbstractMonomethylhydrazine (MMH) is currently the most widely used hypergolic propellant, due to its high performance and low ignition delay. However, its toxicity is a major concern. The present work aims at developing high‐performance hypergolic fuels that are based on tertiary amine azide functionality. A number of potential amine azide candidates have been proposed, and some of their physical and chemical properties have been computed using state‐of‐the‐art molecular modeling techniques. Gas‐phase heats of formation have been calculated using the CBS‐QB3 method, and the first‐principle COSMO‐RS method has been used to compute heats of vaporization and vapor pressures. A density correlation, based on molecular‐volume calculation, has been established to predict the densities of the candidate molecules. Finally, the liquid‐phase heats of formation and densities have been used to predict the specific and density impulses of the proposed candidate molecules. The results show that many of the molecules proposed here have much higher density impulse than that of MMH, and may be considered for experimental studies.