Effects of 1-butyl-3-metylimidazolium tetrafluoroborate on the thermal hazard of triacetone triperoxide (TATP)

We investigated the thermal hazard of triacetone triperoxide (3,3,6,6,9,9-hexamethyl-1,2,4,5,7,8-hexoxonane, TATP) due to the influence of ionic liquid (IL). First, cyclic TATP was purified with a solvent mixed with methanol and 1-butyl-3-methyl-imidazolium tetrafluoroborate ([BMIM][BF₄]). Second, gas chromatography/mass spectrometry (GC/MS) and Fourier transform infrared spectrometry (FTIR) were utilised to analyze the composition of the products. It was proved that the samples matched with the purchased sample to a greater extent. The thermal decomposition process of TATP was investigated by differential scanning calorimetry (DSC), thermogravimetry analyser (TGA) and vent sizing package 2 (VSP2). Based upon the data of DSC tests, the apparent activation energy (E_a) of these three samples was worked out and compared with the Starink calculation method. The maximum peak temperature (T_max) and the average decomposition heat (ΔH_d) of TATP became lower when the concentration of the [BMIM][BF₄] increased because of the mixed solvent. The results of the TG experiments were consistent with those of the DSC tests. Based upon the VSP2 data, the thermal hazard data pertaining to T_max, the maximum pressure (P_max), self-heating rate, and the pressure rise rate were obtained. The data derived from this regard decreased when [BMIM][BF₄] was added to the mixed solvent. We explored the effects of [BMIM][BF₄] on the thermal decomposition hazard of TATP. The decomposition mechanism of TATP was studied when the [BMIM][BF₄] was added. Moreover, the bond dissociation energy of TATP molecule was 113.13 kJ/mol calculated by Gaussian software simulation.