火箭推进2026，Vol.52Issue(3)：134-146,13.DOI:10.3969/j.issn.1672-9374.2026.03.013
端硝基烯烃含能单体结构与性能的仿真分析
Simulation analysis on the structure and performance of terminal nitroalkene energetic monomers
摘要
Abstract
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.关键词
固体推进剂/端硝基烯烃/密度泛函/能量特性/安全性能Key words
solid propellants/terminal nitroalkene/density functional/energy characteristics/safety performance分类
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段秉蕙,刘宁,窦金康,莫洪昌,谭博军..端硝基烯烃含能单体结构与性能的仿真分析[J].火箭推进,2026,52(3):134-146,13.基金项目
国家自然科学基金(22405207) （22405207）
