Thermal decomposition and thermal kinetic simulation of ammonium 3,3′-dinitrimino-5,5′-bis(1H-1,2,4-triazole)

Ammonium 3,3′-dinitrimino-5,5′-bis(1H-1,2,4-triazole) (ADNABT) was synthesized and characterized by IR spectroscopy, ¹H/¹³C NMR and single-crystal X-ray diffraction. The thermal decomposition of ADNABT was investigated by thermogravimetry–differential thermal analysis (TG–DTA) and accelerating rate calorimeter (ARC). The kinetic parameters (activation energy, pre-exponential factor, mechanism functions) by DTA and ARC tests were simulated by Thermal Safety Software (TSS). The simulated results revealed that the exothermic decomposition of ADNABT under non-isothermal and adiabatic conditions all followed a full autocatalysis model. In order to ensure the safety of production, transportation and storage, several thermal hazard indicators such as time to maximum rate (TMR), reaction temperature at which TMR is 24 h (T_D24), time to conversion limit and self-accelerating decomposition temperature (SADT) were also simulated by TSS on the kinetic model. The T_D24 and SADT_{50 kg} were calculated as 183.37 and 167.00 °C, respectively.