Thermal decomposition kinetics and thermal hazards simulation of sodium and rubidium 3,3′-dinitrimino-5,5′-bis(1H-1,2,4-triazole)

Sodium 3,3′-dinitrimino-5,5′-bis(1H-1,2,4-triazole) (Na₂DNABT) and rubidium 3,3′-dinitrimino-5,5′-bis(1H-1,2,4-triazole) (Rb₂DNABT) were synthesized and characterized by IR spectroscopy and ¹H/¹³C NMR. Rb₂DNABT was characterized by single-crystal X-ray diffraction. The thermal decomposition kinetics and thermal hazards of Na₂DNABT and Rb₂DNABT were investigated by difference scanning calorimeter (DSC) and accelerating rate calorimeter (ARC). The thermal decomposition kinetics (activation energy, pre-exponent, reaction model) were evaluated by Thermal Safety Software (TSS) on DSC and ARC tests. The activation energy of Na₂DNABT and Rb₂DNABT by DSC test was also calculated by Starink method, which consistent with the simulated activation energy by TSS. Time to maximum rate (TMR), reaction temperature at which TMR is 24 h (T_D24) and time conversion limit (TCL) were simulated by TSS, too. The T_D24 of Na₂DNABT and Rb₂DNABT were calculated as 215.86 and 141.95 °C, respectively, and their TCL at 200 °C was calculated as 24.00 and 4.56 h, respectively. Na₂DNABT is a stable and safety compound compared with Rb₂DNABT.