Li Xiao-Hong, Zhang Cong, Ju Xue-Hai
College of Physics and Engineering, Henan University of Science and Technology Luoyang 471003 China.
Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemical Engineering, Nanjing University of Science and Technology Nanjing 210094 P. R. China
RSC Adv. 2019 Aug 22;9(45):26442-26449. doi: 10.1039/c9ra05141d. eCollection 2019 Aug 19.
We designed four series of energetic anions by replacing nitro group (NO) with trinitromethyl group (C(NO)) or by inserting N-bridging groups (-NH-, -NH-NH-, -N[double bond, length as m-dash]N-, -N[double bond, length as m-dash]N(O)-) into the bistriazole frameworks. The properties of 40 energetic salts, based on the bistriazole-derived anions and hydroxylammonium cation, were studied by density functional theory (DFT) and volume-based thermodynamics calculations (VBT). It is found that the newly designed energetic salts have good detonation properties due to their larger nitrogen content and better oxygen balance. And one of their corresponding hydroxylammonium salts exhibits better detonation performance ( = 10.06 km s and = 48.58 GPa) than CL-20 ( = 9.54 km s and = 43.36 GPa). Moreover, 10 energetic salts not only exhibit excellent energetic properties superior to CL-20, but also have lower sensitivity than CL-20 ( = 13.81 cm). In addition, we rationally selected salt B6 from the 10 salts to predict its crystal structure under pressures. By converting energetic molecules with excellent detonation properties into energetic ions, some highly bistriazole-derived energetic salts with both excellent performance and low sensitivity could be developed strategically.
我们通过用三硝基甲基（C(NO)）取代硝基（NO），或在双三唑骨架中插入N-桥连基团（-NH-、-NH-NH-、-N=N-、-N=N(O)-），设计了四类含能阴离子。基于双三唑衍生的阴离子和羟铵阳离子，采用密度泛函理论（DFT）和基于体积的热力学计算（VBT）研究了40种含能盐的性能。研究发现，新设计的含能盐由于其较高的氮含量和较好的氧平衡而具有良好的爆轰性能。其中一种相应的羟铵盐表现出比CL-20更好的爆轰性能（D = 10.06 km s和P = 48.58 GPa）（CL-20的D = 9.54 km s和P = 43.36 GPa）。此外，10种含能盐不仅表现出优于CL-20的优异含能性能，而且比CL-20具有更低的感度（IS = 13.81 cm）。此外，我们从这10种盐中合理选择了盐B6来预测其在压力下的晶体结构。通过将具有优异爆轰性能的含能分子转化为含能离子，可以战略性地开发一些兼具优异性能和低感度的高双三唑衍生含能盐。
