Combination high energy with stability: polynitrogen explosives N14 and N18

摘要

Novel high energy density materials N14 (1,6-dihydro-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecazapyrene) and N18 (1,2,2a,3,4,4a,5,6,6a,7,8,8a,9,10,10a,11,12a-octadecazacoronene) were designed, and their structures, detonation performance, and stabilities were calculated employing density functional theory (DFT). Calculations reveal that they have an excellent power, detonation performance of N14 (P = 43.6 GPa, D = 10040 m/s, Q = 2214 cal/g) and N18 (P = 37.4 GPa, D = 9400 m/s, Q = 2114 cal/g) are comparable to CL-20. Besides, their impact sensitivities are slightly better than CL-20, therefore they are promising candidates in energetic materials.