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引用本文格式: zhao guo zheng,Fan Jianmin,Yang Dongfang,Fan Rongrong,Lu Ming. Molecular design of energetic bicyclo-HMX derivatives: Insights from density functional theory [J]. J. At. Mol. Phys., 2019, 36: 391 (in Chinese) [赵国政,范建敏,杨东芳,范荣荣,陆明. 含能双环HMX衍生物分子设计的密度泛函研究 [J]. 原子与分子物理学报, 2019, 36: 391]
 
含能双环HMX衍生物分子设计的密度泛函研究
Molecular design of energetic bicyclo-HMX derivatives: Insights from density functional theory
摘要点击 18  全文点击 9  投稿时间:2018-06-22  修订日期:2018-08-01
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DOI编号   
中文关键词   密度泛函  双环HMX衍生物  分子设计  爆轰性能
英文关键词   density functional theory  bicyclo-HMX derivatives  molecular design  detonation performance
基金项目   山西师范大学现代文理学院基础研究重点项目
作者单位E-mail
赵国政 山西师范大学 zhaoguozheng99@126.com 
范建敏 山西师范大学 tianqing2526@126.com 
杨东芳 山西师范大学 yangdf66@126.com 
范荣荣 山西师范大学 frrchem@126.com 
陆明 南京理工大学 lumingchem@163.com 
中文摘要
    运用DFT-B3LYP/6-311G(d,p)方法,计算了所设计的三种双环HMX(2,4,6,8-四硝基-2,4,6,8-四氮杂双环[3.3.0]辛烷)衍生物分子。基于理论晶体密度和固态生成热计算衍生物分子的爆轰性能;通过前线轨道能与特征高度(h50)评价衍生物分子的感度。结果表明,理论晶体密度均高于1.90 g.cm-3,爆速高于9.0 km.s-1,爆压约为40 GPa。三种双环HMX衍生物分子是潜在的高能量密度材料。
英文摘要
    Three new bicyclo-HMX (2,4,6,8-tetranitro-1H,5H-2,4,6,8-tetraaza-bicyclo[3.3.0]octane) derivatives have been designed and calculated at the density functional theory (DFT)-B3LYP/6-311G(d,p) level. Detonation performance was evaluated by Kamlet–Jacobs (K–J) equations based on the theoretical crystal densities and condensed-phase heats of formation. Sensitivity was evaluated using the frontier orbital energies and characteristic heights (h50). The predicted theoretical crystal densities of the derivatives were above 1.90 g.cm-3, detonation velocities were over 9.0 km.s-1, and detonation pressures were about 40 GPa, showing that bicyclo-HMX derivatives may be the potential high energetic density materials (HEDMs).

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