| 引用本文格式: Zhao Jiang-Shan,Pu Wei-Wei,Ju Xue-Hai. Theoretical Study on Structure and Property of Energetic Salts with Bridged Tetrazole Anion and Fused-ring Cation [J]. J. At. Mol. Phys., 2026, 43: 041001 (in Chinese) [赵江山,浦维威,居学海. 桥连四唑阴离子与稠环阳离子含能盐结构与性能的理论研究 [J]. 原子与分子物理学报, 2026, 43(4): 041001] |
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| 桥连四唑阴离子与稠环阳离子含能盐结构与性能的理论研究 |
| Theoretical Study on Structure and Property of Energetic Salts with Bridged Tetrazole Anion and Fused-ring Cation |
| 摘要点击 652 全文点击 254 投稿时间：2025-01-14 修订日期：2025-02-14 |
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| DOI编号
10.19855/j.1000-0364.2026.041001 |
| 中文关键词
含能离子盐 四唑 稠环 密度泛函理论 爆轰性能 去质子化能 |
| 英文关键词
Energetic salts Tetrazole Fused ring Density functional theory Detonation performance Deprotonation energy. |
| 基金项目
江苏省研究生创新基金资助项目（KYCX23_0448） |
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| 中文摘要
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| 高氮含能盐一直是含能材料研究的热点问题之一,本文设计5个稠环阳离子以及10个具有桥连结构的四唑阴离子,将其组合成50种含能盐。基于密度泛函理论计算,求得标题物的密度、生成热以及爆速、爆压、爆热等爆轰性能；最后计算其去质子化能判断阴离子合成可行性。结果表明,在阳离子中引入–NO2基团以及在阴离子中引入–C(NO2)2基团有助于提高含能盐的密度,进而提高其爆轰性能。在阴离子中引入–N(NO2)–CH2–N(NO2)–或–N=N(O)–桥连结构可显著提高含能盐的性能。综合各项性能,发现盐A1 (D = 9.37 km s–1, P = 40.16 GPa)、A2 (D = 9.39 km s–1, P = 40.72 GPa) 及A6 (D = 9.34 km s–1, P = 40.20 GPa)比奥克托金(HMX)爆轰性能更优异,为潜在的优质含能材料。此外,去质子化能的计算表明,所设计的10种阴离子都具备合成的可行性,研究结果为发展新型含能盐提供理论指导。 |
| 英文摘要
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| High nitrogen energetic salts have always been a hot spot in energetic materials. Five fused-ring cation and ten bridged tetrazole anions were designed and formed fifty energetic salts. Based on the density functional theory calculations, the densities, heats of formation, detonation velocities, detonation pressures and explosion heats were obtained. Moreover, the feasibility of synthesis for anions was judged by deprotonation energy. The results show that the attachment of –NO2 to cations and –C(NO2)2 to anions is beneficial to increasing the densities of salts. Consequently, the detonation performance is enhanced. The introduction of –N(NO2)–CH2–N(NO2)– or –N=N(O)– bridges could improve the performance of salts. As a whole, salts A1 (D = 9.37 km s–1, P = 40.16 GPa), A2 (D = 9.39 km s–1, P = 40.72 GPa) and A6 (D = 9.34 km s–1, P = 40.20 GPa) are superior to cyclotetramethylenetetranitramine (HMX) in detonation performances, indicating that they are promising candidates of energetic materials. Moreover, the calculated values of deprotonation energies show that the designed anions are feasible to synthesize. The results provide guidance to develop new energetic salts. |
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