新型高能炸药TKX-50的热力响应机制研究

新型高能炸药二羟基联四唑羟铵盐（TKX-50）具有突出的能量和感度性质，受到了越来越多的关注，有望成为新一代高能炸药。然而，目前对TKX-50综合性能的研究还处于起步阶段，特别是对其在高温高压以及冲击波等极端条件下的热力响应机制仍不明确，难以对其工程应用过程中的安全可靠性进行评估。因此，本项目拟采用高温高压原位光谱技术结合模拟计算的方法研究TKX-50在静高压高温以及冲击条件下结构演化、分子间相互作用变化及反应特性，从而揭示TKX-50的热力响应机制及其影响因素。本研究不仅可以为TKX-50的军事和工程应用提供理论指导，而且还有利于进一步深入理解含能离子盐的能量和感度本质，为设计开发新型高能离子盐提供理论支撑。

Dihydroxylammonium 5,5´-bis(tetrazole)-1,1´-diolate (TKX-50) is a newly promising explosive and attracting increasing attention due to high performances and good stability. However, studies on the over-all properties of TKX-50 is still underway. Especially, the thermo-mechanical response of TKX-50 under the high temperature and high pressure and shock wave is still unclear, which hinders the safety assessment for its engineering application. In this project, we will carry out a systematic study of the structural evolution, intermolecular interactions and characteristics of reactions of TKX-50 under static high pressure and high temperature (HP-HT) and shock wave, by using HP-HT spectral measurements combined with the computer simulation. We aim to clarify the thermo-mechanical response mechanism of TKX-50 and the influence on it. This work could provide not only the beneficial guidance for the the military and engineering application of TKX-50, but also improved understanding on the physico-chemical origins of power and sensitivity of energetic ionic salts. In addition，our studies could also provide an important theoretical support for designs and development of new energetic ionic salts.