| 苦味酸含能离子盐的结构、生成热及爆炸性能理论研究 |
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| 引用本文： | 李志敏,严英俊,冀慧莹,张建国,张同来,杨利.苦味酸含能离子盐的结构、生成热及爆炸性能理论研究[J].火炸药学报,2009,32(6):6-10. |
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| 作者姓名： | 李志敏 严英俊 冀慧莹 张建国 张同来 杨利 |
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| 作者单位： | 1. 北京理工大学爆炸科学与技术国家重点实验室,北京,100081
2. 江西省新闻出版职业技术学院,江西,南昌,330224 |
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| 基金项目： | 国家自然科学基金资助 |
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| 摘 要： | 运用密度泛函理论DFT-B3LYP方法对5种苦味酸系列含能离子盐:苦味酸铵、苦味酸氨基脲、苦味酸碳酰肼、苦味酸氨基胍和苦味酸1,5-二氨基四唑进行了几何结构优化及红外振动分析,计算出生成热,并在此基础上,运用Kamlet-Jacobs方程估算出该类离子盐的爆速和爆压.
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| 关 键 词： | 物理化学 密度泛函理论 分子结构 生成热 爆速 爆压 |
Theoretical Study on Structure,Heat of Formation and Detonation Properties of Picrate-based Energetic Ionic Salts |
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| LI Zhi-min,YAN Ying-jun,JI Hui-ying,ZHANG Jian-guo,ZHANG Tong-lai,YANG Li.Theoretical Study on Structure,Heat of Formation and Detonation Properties of Picrate-based Energetic Ionic Salts[J].Chinese Journal of Explosives & Propellants,2009,32(6):6-10. |
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| Authors: | LI Zhi-min YAN Ying-jun JI Hui-ying ZHANG Jian-guo ZHANG Tong-lai YANG Li |
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| Affiliation: | LI Zhi-min1,YAN Ying-jun2,JI Hui-ying1,ZHANG Jian-guo1,ZHANG Tong-lai1,YANG Li1(1.State Key Laboratory of Explosion Science , Technology,Beijing Institute of Technology,Beijing 100081,China,2.Jiangxi Journalism , Publication College,Nanchang 330224,China) |
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| Abstract: | The DFT-B3LYP method was employed to optimize the molecular geometries of five kinds of picric energetic ionic salts:ammonium;aminoglycoluril;carbohydrazide;aminoguanidinl;diaminotetrazole.Their IR vibration frequency and heat of formation were investigated.Based on the heat of formation,the detonation properties(detonation velocity and detonation pressure) of the title compounds were estimated from the Kamlet-Jacobs equation. |
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| Keywords: | physical chemistry density functional theory molecular geometry heat of formation detonation velocity detonation pressure |
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