Thermal Kinetic Performance and Thermal Safety of 3,3’‐Bis‐Oxadiazole‐5,5’‐Bis‐Methylene Dinitrate

Abstract

DSC and TG/DTG were performed to investigate the thermal kinetic performance and thermal safety of 3,3'bis-oxadiazole-5,5'-bis-methylene dinitrate (BODN) under a non-isothermal condition. The results reveal that the thermal behavior of BODN can be divided into three stages including a melting endothermic process and two decomposition exothermic processes. The apparent activation energy (E) and pre-exponent parameters (A) of the first exothermic decomposition reaction are 147.45 kJ mol À 1 and 10 13.77 s À 1 , and its kinetic equation was obtained from the DSC curves. The self-accelerating decomposition temperatures (T SADT), thermal ignition temperatures (T TIT), and critical temperatures of the thermal explosion (T b) to evaluate its thermal stability and safety are 166.41°C, 178.09°C, and 204.47°C, respectively. The positive values of free energy of activation (ΔG ¼ 6 = 135.49 kJ mol À 1) indicate that the decomposition process of BODN must proceed under the heating condition.

Thermal Decomposition of Gas-Phase Bis(1,2,4-oxadiazole)bis(methylene) Dinitrate (BODN): A CCSD(T)-F12/DFT-Based Study of Reaction Pathways

“…The barrier to R1b was found to be 41.0 kcal/mol, and the reaction was 16.9 kcal/mol exothermic. The activation barriers of R1a and R1b are slightly higher than the apparent activation barrier of 35.24 kcal/mol estimated from DSC and TG/DTG experiments …”

“…The activation barriers of R1a and R1b are slightly higher than the apparent activation barrier of 35.24 kcal/mol estimated from DSC and TG/DTG experiments. 14 We also considered the direct opening of the ring and located a concerted reaction pathway (R1c) leading to INT170 + OCNCH 2 ONO 2 with a barrier of 72.5 kcal/mol and a reaction enthalpy of −6.2 kcal/mol. R1d, R1e, and R1f correspond to the breaking of other nonring bonds.…”

“…Various physical properties of solid-state BODN have been characterized. , It was observed that the temperature at which its decomposition onset (457 K) was unusually high for a nitrate ester-functionalized neutral . The thermal kinetic performance and safety of BODN were studied using differential scanning calorimetry (DSC) and thermal gravimetric (TG/TDG) methods, and the apparent activation energy of the first exothermic decomposition reaction was estimated to be 35.2 kcal/mol using the Kissinger and Ozawa methods. Beyond that, we are unaware of any other studies pertaining to its decomposition and none pertaining to the details of its decomposition reaction chemistry.…”

Probing the Effects of Deuteration on the Structure and Thermal Behavior of TNT‐d5

“…The thermal explosion critical temperature ( T b ) is a significant parameter to investigate the heat‐resistance stability and storage reliability of explosives. It is defined as the maximum temperature at which an explosive will not occur thermal runaway [31, 32]. Eq.…”