The energetic ionic liquids formed by the 1,2,4-triazolium cation family and dinitramide anion are investigated by ab initio quantum chemistry calculations, to address the following questions: How does substitution at the triazolium ring's nitrogen atoms affect its heat of formation, and its charge delocalization? What kind of ion dimer structures might exist? And, do deprotonation reactions oc...

A thorough theoretical investigation of four promising green energetic materials is presented. The kinetic stability of the dinitramide, trinitrogen dioxide, pentazole, and oxopentazole anions has been evaluated in the gas phase and in solution by using high-level ab initio and DFT calculations. Theoretical UV spectra, solid-state heats of formation, density, as well as propellant performance f...

The pyrolysis of guanylurea dinitramide (GUDN), often referred to as FOX-12, was assessed using differential scanning calorimetry together with in situ microscopy and Raman spectroscopy, order determine the mechanism for this compound. experimental results showed that thermal behavior GUDN depended on heating rate, by presence a condensed phase prior sharp exotherm at highest rate. During GUDN,...

Abstract Salts being liquid below 100 °C are defined as ionic liquids. Due to their unique properties, they attracting increasing interest and also investigated in the field of energetic materials. Combining nitrogen‐rich cations oxygen‐rich anions, it is possible obtain liquids (EILs). Potential applications plasticizers, high explosives, gun rocket propellants. However, only few works have be...

This study focused on kinetic modeling of a specific type of multistep heterogeneous reaction comprising exothermic and endothermic reaction steps, as exemplified by the practical kinetic analysis of the experimental kinetic curves for the thermal decomposition of molten ammonium dinitramide (ADN). It is known that the thermal decomposition of ADN occurs as a consecutive two step mass-loss proc...

We have used a non-local density functional procedure (DF/GGA/DZVPP) to compute the structure of the dinitramide anion N(NO& and the energetics of some possible decomposition steps. The structures are in good agreement with crystallographic results, and show the NO2 groups to be rotated out of the N-N-N plane, with a considerable difference between the two N-N-O angles of each NO* group. Of thr...

The goal of the EU Horizon2020 project Rheform is the replacement of hydrazine with liquid propellants based on ammonium dinitramide (ADN) for orbital and launcher propulsion systems. Hydrazine and its derivatives are the standard propellants for spacecraft propulsion system since the 1960s, but they are highly toxic and carcinogenic. New regulations will lead to restriction of their use in the...