Abstract 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 (Ea) of these three samples was worked out and compared with the Starink calculation method. The maximum peak temperature (Tmax) and the average decomposition heat (ΔHd) 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 Tmax, the maximum pressure (Pmax), 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.

中文翻译：

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1-丁基-3-甲基咪唑鎓四氟硼酸盐对三过氧化三丙酮（TATP）热危害的影响

摘要 我们研究了三过氧化三丙酮 (3,3,6,6,9,9-hexamethyl-1,2,4,5,7,8-hexoxonane, TATP) 由于离子液体 (IL) 的影响而产生的热危害. 首先，用混合有甲醇和 1-丁基-3-甲基-咪唑鎓四氟硼酸盐 ([BMIM] [BF4]) 的溶剂纯化环状 TATP。其次，利用气相色谱/质谱（GC/MS）和傅里叶变换红外光谱（FTIR）分析产物的组成。证明样品与外购样品的匹配程度更高。通过差示扫描量热法（DSC）、热重分析仪（TGA）和排气口尺寸分析包2（VSP2）研究了TATP的热分解过程。根据 DSC 测试数据，计算出这三个样品的表观活化能 (Ea) 并与 Starink 计算方法进行比较。当[BMIM][BF4]的浓度增加时，由于混合溶剂，TATP的最高峰值温度（Tmax）和平均分解热（ΔHd）变低。TG 实验的结果与 DSC 测试的结果一致。根据 VSP2 数据，获得与 Tmax、最大压力 (Pmax)、自热率和压力上升率有关的热危害数据。当 [BMIM][BF4] 添加到混合溶剂中时，从这方面得出的数据会减少。我们探讨了 [BMIM][BF4] 对 TATP 热分解危害的影响。研究了加入[BMIM][BF4]时TATP的分解机理。而且，