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 1 H 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 C p from 303 to 353   K. The influences of temperature, molecular structure and interaction energy of ion pairs on ρ and C p 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.