A High-Pressure investigation on 3,4,5-Trinitropyrazole

This proposal will explore the effect of elevated pressure on the 3,4,5-Trinitropyrazole (TNP). TNP releases a large amount of dinitrogen gas as a detonation product which is neither toxic nor environmentally harmful, unlike most conventional explosives. They produce less carbon monoxide, soot and other oxidised toxic explosive residues. TNP is therefore considered as green energetic material. We are proposing a careful high-pressure neutron diffraction studyon TNP under hydrostatic conditions, with the aims of (i) identifying the evolution of structure as a function of pressure, including the changes in intermolecular interactions, (ii) determining reliable equations of state for TNP. These experimental resultswill be compared with the outputs from DFT-D calculations. These results will provide an enhanced understanding of the behaviour of this new energetic material.

本研究提案将探究升压条件对3,4,5-三硝基吡唑（3,4,5-Trinitropyrazole，TNP）的影响。与大多数传统炸药不同，TNP在爆轰过程中会释放大量氮气，其既无毒性，也不会对环境造成危害，且产生的一氧化碳、炭黑及其他氧化型有毒爆炸残留物更少。因此，TNP被视作绿色含能材料。本研究拟针对TNP开展细致的静水压高压中子衍射实验，研究目标包括：(i) 阐明结构随压力的演化规律，包括分子间相互作用的变化；(ii) 确定TNP可靠的状态方程。本实验所得结果将与DFT-D计算的输出结果进行对比。上述研究结果将有助于加深对这种新型含能材料性能的理解。