Structural and Thermal Characteristics of a High-Nitrogen Energetic Material: G(AHDNE)

Abstract

A high-nitrogen energetic salt, 1-amino-1-hydrazino-2,2-dinitroethylene guanidine salt [G(AHDNE)], was synthesized by reacting of 1-amino-1-hydrazino-2,2-dinitroethylene (AHDNE) and guanidine hydrochloride in sodium hydroxide aqueous solution. The theoretical investigation on G(AHDNE) was carried out by B3LYP/ 6-311+G* method. The thermal behaviors of G(AHDNE) were studied with DSC and TG-DTG methods, and the result presents an intense exothermic decomposition process. The enthalpy, apparent activation energy and pre-exponential constant of the process are −1060 J g , respectively. The critical temperature of thermal explosion of G(AHDNE) is 152.63 °C. The specific heat capacity of G(AHDNE) was studied with micro-DSC method and theoretical calculation method, and the molar heat capacity is 314.69 J mol −1 K −1 at 298.15 K. Adiabatic time-to-explosion of G(AHDNE) was calculated to be a certain value between 60-72 s. The detonation velocity and detonation pressure were also estimated. G(AHDNE) presents good performances.

High-Pressure Studies of Hydrogen-Bonded Energetic Material 3,6-Dihydrazino-s-tetrazine Using DFT

“…Furthermore, it has been used to design a variety of other nitrogen-rich energetic materials, such as 3,6-di-azido-1,2,4,5-tetrazine . DHT was first synthesized by Hiskey et al in 1990s , and later recognized by several experimental groups, − but very few theoretical studies were reported. − Hu et al studied the intermolecular interactions of DHT using computational modeling and found that the strong intermolecular hydrogen bonding networks dominantly contributed to the dimers . Consequently, the variations identified on a microscopic level can also affect the macroscopic properties like density, which may further improve the performance of an explosive.…”