Study of thermal behavior and hazard of DATPA based on comprehensive thermodynamic analysis

Owing to splendid properties, trinitrophenol-based ionic liquid consisting of ammonium–imidazolium cation, 3,5-diamino-1,2,4-triazole picrate (DATPA), has been investigated concerning the thermal stability in this study. Differential scanning calorimeter (DSC) and thermogravimetry (TG) are used to explore the thermal behavior such as melting point, decomposition temperature, and the temperature of 10% mass loss which are the target to evaluate the thermal stability of other two picrates (picrate and 4-amino-1,2,4-triazole picrate). The results show that DATPA has better thermal stability at 251–252 °C than the other two picrates, and the melt volatility has decreased as well. Moreover, thermal kinetics parameters are calculated by changing the heating rates of DSC and TG. ASTM standard E698 and Kissinger methods are utilized to calculate, and double extrapolation is accepted to explore the mechanism function in the decomposition course, which has been defined as $$f(\alpha ) = 2.105(1{-}\alpha )[\ln (1{-}\alpha )]^{0.525}$$ in this study. Finally, an accelerating rate calorimeter is employed to study the thermal hazard of DATPA under the adiabatic condition and evaluate the level of runaway reaction through the risk matrix. According to Townsend method, we achieve the thermal kinetics parameters of DATPA under adiabatic condition. The results show that the apparent activation energy (Ea) of DATPA is 273.2 kJ mol−1 higher than many other explosives. Besides, according to the theoretical calculation, we find that DATPA has good detonation properties with high stability.