| 氮-氨基多硝基二唑的理论研究（英） |
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| 引用本文： | 蒋涛,李华荣,马卿,张晓玉,景梅,舒远杰,王军.氮-氨基多硝基二唑的理论研究（英）[J].含能材料,2015,23(7):657-662. |
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| 作者姓名： | 蒋涛 李华荣 马卿 张晓玉 景梅 舒远杰 王军 |
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| 作者单位： | 中国工程物理研究院化工材料研究所, 四川 绵阳 621999 ;西南科技大学材料科学与工程学院, 四川 绵阳 621010,中国工程物理研究院化工材料研究所, 四川 绵阳 621999,中国工程物理研究院化工材料研究所, 四川 绵阳 621999,中国工程物理研究院化工材料研究所, 四川 绵阳 621999,中国工程物理研究院化工材料研究所, 四川 绵阳 621999 ;西南科技大学材料科学与工程学院, 四川 绵阳 621010,中国工程物理研究院化工材料研究所, 四川 绵阳 621999,中国工程物理研究院化工材料研究所, 四川 绵阳 621999 |
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| 基金项目： | the China Academy of Engineering Physics funds (2013B0302039 and 2012B0302036), NSFC Funds (11402237) Biography: JIANG Tao(1988-), male, majoring in the synthesis and properties of energetic materials. e-mail: jiangtao19880706@sina.com |
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| 摘 要： | 采用密度泛函理论 B3LYP方法,在aug-cc-pVDZ的水平上,对6种N-氨基多硝基二唑化合物的电子结构、能隙及感度进行了理论研究。运用Politzer的方法得到了6种化合物的固相生成热和密度；采用键离解能预估了化合物的热稳定性,其离解能为238.94~283.95 kJ·mol-1； 运用Kamlet-Jacob方程对其爆轰性能进行了预测。结果表明: 1-氨基-3,4,5-三硝基吡唑(8.99 km·s-1, 36.12 GPa)和1-氨基-2,4,5-三硝基咪唑(8.92 km·s-1, 35.56 GPa)的爆轰性能与环三亚甲基三硝胺(RDX, 8.75 km·s-1, 34.7 GPa)及环四亚甲基四硝胺(HMX, 9.1 km·s-1, 39.00 GPa)相当。综合热稳定性和爆轰性能,认为1-氨基-3,4,5-三硝基吡唑和1-氨基-2,4,5-三硝基咪唑是潜在的高能量密度材料。
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| 关 键 词： | 氮-氨基多硝基二唑 生成热 感度 键离解能 爆轰性能 |
| 收稿时间： | 2014/8/29 0:00:00 |
| 修稿时间： | 2014/11/12 0:00:00 |
Theoretical Investigation of N-Aminopolynitrodiazoles |
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| JIANG Tao,LI Hua-rong,MA Qing,ZHANG Xiao-yu,JING Mei,SHU Yuan-jie and WANG Jun.Theoretical Investigation of N-Aminopolynitrodiazoles[J].Chinese Journal of Energetic Materials,2015,23(7):657-662. |
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| Authors: | JIANG Tao LI Hua-rong MA Qing ZHANG Xiao-yu JING Mei SHU Yuan-jie and WANG Jun |
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| Affiliation: | Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621999, China ;Department of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang 621010, China,Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621999, China,Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621999, China,Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621999, China,Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621999, China ;Department of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang 621010, China,Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621999, China and Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621999, China |
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| Abstract: | The density functional theory (DFT) calculation method was used to investigate electronic structures, energy gaps and sensitivities of N-aminopolynitrodiazoles at B3LYP/aug-cc-pVDZ level. The heat of formation (HOF) in the solid phase and the density were predicted by the Politzer model. Thermal stabilities were predicted by bond dissociation energies (BDEs), and all the compounds were with high BDEs in the range of 238.94 kJ·mol-1 to 283.95 kJ·mol-1. Kamlet-Jacob equations were employed to predict the detonation performance of the title compounds. Results show that 1-amino-3,4,5-trinitropyrazole (8.99 km·s-1, 36.12 GPa) and 1-amino-2,4,5-trinitroimidazole (8.92 km·s-1, 35.56 GPa) exhibit comparable detonation performance to those of cyclotrimethylenetrinitramine (RDX, 8.75 km·s-1, 34.7 GPa) and cyclotetramethylenetetranitramine (HMX, 9.1 km·s-1, 39.00 GPa). Considering thermal stability and detonation performance, 1-amino-3,4,5-trinitropyrazole and 1-amino-2,4,5-trinitroimidazole can be used as potential high energy density materials. |
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| Keywords: | N-aminopolynitrodiazoles heat of formation (HOF) sensitivities bond dissociation energy (BDE) detonation performance |
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