Density and thermodynamic performance of energetic ionic liquids based on 1-alkyl/esteryl-4-amino-1,2,4-triazolium

Energetic ionic liquids (EILs) based upon nitrate, perchlorate and dicyandiamide salts of 1-alky/esteryl-4-amino-1,2,4-triazolium are synthesized. The structures are characterized by 1H NMR, FT-IR and element analysis. The density, constant volume combustion heat and specific heat capacity of these EILs are determined through experiment. Their interaction energies of ion pairs, standard molar volume, standard molar heat capacity and standard molar enthalpy of formation are calculated by DFT/B3LYP/6-311 + G(d,p) and further researched. The thermodynamics function data relative to the reference temperature (298 K) are obtained based on the Cp from 303 to 353 K. The influences of temperature, molecular structure and interaction energy of ion pairs on ρ and Cp are also discussed systematically. In addition, the density and thermodynamic properties of EILs are deduced from theoretical calculation and experimental evidences. As a result, the physicochemical properties estimation of EILs using theoretical calculation method can be applied in the field of modern military, science, etc.