Theoretical Studies Of The Structure And Performance Of Azole Energetic Ionic Salts

Density functional theory and volume-based thermodynamics calculations have been used to systematically study the crystal densities,heats of formation(HOFs),energetic properties,thermodynamics properties,and impact sensitivity for a series of diazole,guanid-diazole,tetrazole and ditetrazole ionic salts.The effects of the substitution groups,heterocyclic,bridge and different anion on the properties of ionic salts were studied.The HOFs of the cations and anions,and the lattice energies were obtained based on the Born-Haber energy cycles.The detonation parameters(Q,D and P)of energetic salts have been calculated by the Kamlet-Jacobs equations with the calculated density and heats of formation.By establishing the cycles of ion salts,the Gibbs free energy for the reaction of these ionic salts was obtained,and the possibility for the formation of the salt was predicted.By comparing with the detonation performance of traditional explosives of RDX or HMX,the potential ionic salts with good performance were selected.The main contents of this paper are as follows:1.A series of diazole anions is designed to ionic salts.The influence of-NO2,-N3,-NH2 substitutents on the properties of the salts was discussed.The effects of different combinations of cations and diazole anions on the properties of ionic salts were probed.2.The properties of ion salts with diazole anions and a series of guanidine cations were studied.We matched the counter ions by the similar magnitude of the electron affinity(EA)of anion and the ionization potential(IP)of cation.The influence of-NO2,-N3,-NH2 substitution on the properties of guanidine-azole salts was discussed.The effects of different substitution position with the same substituents on the properties of ion salts were studied.3.The crystal densities,heats of formation,energetic properties,thermodynamics of formation,and impact sensitivity for a series of substituted tetrazole ion salts were systematically studied.The influence of different substitutions on the properties of ion salts was discussed.4.The crystal densities,heats of formation,energetic properties,thermodynamic properties,and impact sensitivity for a series of ionic salts,consisting of simple cations and ditetrazole anions,were systematically studied.The effects of different tetrazolium anions and different substituents on the properties of ion salts were discussed.The effects of the combination of the same tetrazole anion with triaminoguanidine cation or ammonium cation on the properties of ion salts were investigated.In the end,the potential ion salts with good performance were selected.