端硝基烯烃含能单体结构与性能的仿真分析OA

To address the challenge of the unclear relationship between the structure and properties of nitroalkene energetic monomers,fifteen terminal nitroalkene high-energy compounds were designed by introducing various energetic functional groups into the terminal nitroalkene skeleton.The structural and performance simulation of terminal nitroalkene energetic compounds was conducted.The analysis of molecular structures indicates that the overall molecular configuration is determined by the synergistic effects of intermolecular packing and steric hindrance.Frontier orbital energy calculations reveal that H containing an ether bond exhibits the largest energy gap,resulting in the highest molecular stability.The introduction of electron-withdrawing groups(—NO2,—ONO2,—N3,—NF2)enhances the HOFs of the derivatives.Additionally,except for compounds C and H,the density and detonation performance of the other compounds improve evidently.Notably,compounds B and F exhibit detonation velocities(D)and pressures(p)exceeding those of RDX(B:D=9.02 km/s,p=35.02 GPa;F:D=9.78 km/s,p=42.87 GPa;RDX:D=8.76 km/s,p=34.57 GPa),along with good stability(specific drop height h50 exceeding 38 cm).These findings suggest that B and F are promising candidates for high-energy,low-sensitivity energetic materials.