Theoretical study on polyglycerine polynitrates for potential high-energy plasticizers of propellants

Abstract

Polyglycerine polynitrates such as nitroglycerine can be used as energetic plasticizers of propellants. In this study, 29 derivatives of nitroglycerine are investigated at the B3LYP/6-31G* level of the density functional theory. The corrected theoretical densities ([Formula: see text]) are predicted and are found to be very close to the experimental values. Detonation properties are calculated using the modified Kamlet–Jacobs equations and the specific impulse (Is) is evaluated according to the maximum exothermic principle. A new parameter K, which is the product of Is and [Formula: see text], is proposed to evaluate the overall energetic characteristics of compounds. Thermal stability is discussed by calculating the bond dissociation energies or bond dissociation energy barriers. The O–NO2 bond has the smallest bond dissociation energy and is the trigger bond for each of the studied compounds. The influence of the –ONO2 and –CH2–O–CH2–CH(ONO2)– groups, which is useful for design of new high energy plasticizers, is also discussed. Comprehensively considering the energetic properties and the stability, DGPN, DGHN, TriGHeptaN, TriGON, TriGNN, TetraGNN, TetraGDeN, TetraGUN, and TetraGDoN are possibly better energetic plasticizers of solid propellants than nitroglycerine.