全部 标题 作者
关键词 摘要

OALib Journal期刊
ISSN: 2333-9721
费用:99美元

查看量下载量

相关文章

更多...
含能材料  2013 

含吡啶/氨基苯环硝胺炸药的理论设计与合成

Keywords: 物理化学,密度泛函,吡啶/氨基苯环,硝胺,分子设计,爆轰性能,合成

Full-Text   Cite this paper   Add to My Lib

Abstract:

将含吡啶/氨基苯环炸药的钝感性与硝胺炸药的高能性相结合,同时在炸药分子中再引入含N—N键的硝酰胺基团。采用量子化学密度泛函理论计算,结合化学热力学和化学动力学研究,对此含吡啶/氨基苯环硝胺炸药进行了系统的理论计算,建立了分子和晶体结构与爆炸性能和安全性能之间的规律性联系。研究表明,含吡啶/氨基苯环炸药具有良好的爆轰性能,N—NO2键为热解和起爆的引发键。通过理论设计和筛选,提供多个高能低感含吡啶/氨基苯环硝胺炸药目标物,并进行合成路线设计和合成实验研究,通过缩合反应、N-硝化反应、N-氧化反应、C-硝化反应等可获得含吡啶/氨基苯环硝胺化合物。

References

[1]  Bushuyev O S, Brown P, Maiti A, et al.Ionic polymers as a new structural motif for high-energy-density materials[J].Journal of the American Chemical Society, 2012,134(3): 1422-1425.
[2]  Zhao G Z, Lu M.Computational studies on 3,5,7,10,12,14,15,16-octanitro-3,5,7,10,12,14,15,16- octaaza-pentacyclo[7.5.1.12,8.04,13.06,11]hexadecane as potential high-energy-density compound[J].Structural Chemistry, 2013,24(1): 139-145.
[3]  Zhao G Z, Lu M.Theoretical studies on nitramine explosives with —NH2 and —F groups[J].Bulletin of the Korean Chemical Society, 2012,33(6): 1913-1918.
[4]  杨宗伟, 黄辉, 李洪珍, 等.CL-20/TNT共晶炸药的制备与理论性能[J].含能材料, 2012,20(2): 256-257.YANG Zong-wei, HUANG Hui, LI Hong-zhen, et al.Preparation and theoretical performance of cocrystal explosive CL-20/TNT[J].Chinese Journal of Energetic Materials (Hanneng Cailiao), 2012,20(2): 256-257.
[5]  Zhao G Z, Lu M.Theoretical studies on the crystal structure, thermodynamic properties, detonation performance and thermal stability of cage-tetranitrotetraazabicyclooctane as a novel high energy density compound [J].Journal of Molecular Modeling, 2013,19(1): 57-64.
[6]  梁彦会,张建国,冯晓军,等.不同热分析方法研究B炸药的热分解[J].火炸药学报,2012,35(1):9-14.LIANG Yan-hui,ZHANG Jian-guo,FENG Xiao-jun,et al.Studies on thermal decomposition of composition B using different thermal analysis methods [J].Chinese Journal of Explosives and Propellants,2012,35(1):9-14.
[7]  王晨晨, 王伯良, 黄菊, 等.混合炸药中RDX对其热安全性的影响研究[J].爆破器材, 2012,41(2): 8-15.WANG Chen-chen, WANG Bo-liang, HUANG Ju, et al.Progress on synthesis technology of RDX [J].Explosives Materials, 2012,41(2): 8-15.
[8]  Zhao G Z, Lu M.Theoretical studies on high energetic density nitramine explosives containing pyridine [J].Science in China, Series B Chemistry, 2012,55(9): 1903-1909.
[9]  Zhao G Z, Lu M.Theoretical studies on the structures and detonation properties of nitramine explosives containing benzene ring [J].Journal of Molecular Modeling, 2012,18(6): 2443-2451.
[10]  Zhao G Z, Lu M.Theoretical investigation on the structures, densities, and detonation properties of polynitrotetraazaoctahydroanthracenes [J].International Journal of Quantum Chemistry, 2012,112(16): 2796-2800.
[11]  Zhao G Z, Lu M.A theoretical investigation on the densities and detonation properties of polynitrotetraazabenzimidazoles [J].Comptes Rendus Chimie, 2012,15(9): 808-814.

Full-Text

Contact Us

service@oalib.com

QQ:3279437679

WhatsApp +8615387084133