1.Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemical Engineering,Nanjing University of Science and Technology,Nanjing,People’s Republic of China;2.Laboratory of Science and Technology on Combustion and Explosion,Xi’an Modern Chemistry Research Institute,Xi’an,People’s Republic of China
Abstract:
We designed three novel cage energetic anions by introducing ionic bridges containing NΘ, N(OΘ) and N(NΘNO2) into cis-2,4,6,8-tetranitro-1H,5H-2,4,6,8- tetraazabicyclo[3.3.0] octane (bicyclo-HMX or BCMHX). The properties of 21 energetic salts, based on cage anions and ammonium-based cations, were studied by density functional theory (DFT) and volume-based thermodynamics (VBT) calculations. Compared to the parent nonionic BCHMX, most title salts have lower predicted impact sensitivities, higher predicted densities, larger predicted heats of formation (HOFs) and better predicted detonation properties. In particular, 11 energetic salts not only exhibit excellent predicted energetic properties, superior to 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20), but also have lower predicted sensitivity than CL-20. The best salt had a predicted detonation velocity of 10.06 km s?1, a predicted detonation pressure of 48.54 GPa and a predicted sensitivity (h50) of 23.99 cm. By introducing ionic bridges into highly nitrated rings, or modifying the original bridge with ionic bridges, some highly nitrated cage compounds with both excellent performance and low sensitivity can be developed strategically.
