六硝基六氮杂异伍兹烷(HNIW)作为一种新型高能炸药, 寻求对其综合性能的改性是现阶段研究的重点。 不同于传统的重结晶、 高聚物包覆和复合等改性方法, 通过晶体工程学方法, 采用和小分子低感度炸药共结晶的方法, 可对HNIW从炸药的内部组成和晶体结构层面进行改性。 设计采用溶剂挥发法以一定的配比制备得到了六硝基六氮杂异伍兹烷(HNIW)和二硝基甲苯(DNT)的共晶, 并针对晶体结构以及物相的改变, 应用X射线粉末衍射(PXRD)、 傅里叶变换红外光谱(FTIR)和拉曼光谱(Raman)相结合的方法, 对共晶样品进行快捷而有效的表征。 结果显示, 与单组分HNIW和DNT相比, 共晶的PXRD图谱中出现了新的强衍射峰, 证实了共晶与单组分晶体结构具有显著差异, 产生了一种新的物相。 红外光谱和拉曼光谱谱图显示, 一系列特征吸收峰产生了峰位偏移以及峰宽和峰高的变化, 证明了由于HNIW分子和DNT分子之间相互作用形成了共晶分子晶体结构, 且共晶内部晶格振动较之单组分HNIW和DNT发生了改变, 不再是单组分分子间的相互作用, 从而佐证了HNIW/DNT共晶是一种不同于原组分分子空间构型的新物相。

As a new high energy explosive, it is particularly crucial for HNIW (2, 4, 6, 8, 10, 12-hexanitrohexaazaiso-wurtzitane) to modify the comprehensive performance especially under the modern battlefield environment. Unlike the ordinary modifying method such as recrystallization and polymer coating, the formation of HNIW cocrystal with low sensitivity micromolecule explosive can achieve the modification from the inner composition and the invariant inherent molecular structure. Consequently, HNIW/DNT(dinitrotoluene) cocrystal was prepared by slow solvent evaporation method at room temperature. Using X-ray diffraction, Fourier transform infrared spectroscopy (FTIR) and Raman spectroscopy analysis, the crystal structure, intermolecular non-bonding interactions and comprehensive properties of the cocrystal were characterized and analyzed. The characterization results showed that a new sharp peak appeared in the co-crystal PXRD diffraction pattern, which indicated that the cocrystal was a totally new non-solvated crystalline phase rather than the crystal transformation product. In fourier transform infrared spectroscopy and Raman spectroscopy, the peak shifts and peak height, peak width of some characteristic absorption peak changed, which confirmed the formation of HNIW/DNT cocrystal. And the intermolecular interactions was mainly the result of intermolecular interactions between HNIW and DNT molecular.