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学科主题: Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
题名: computational investigation on the new high energy density material of aluminum enriched 1, 1-diamino-2, 2-dinitroethylene
作者: Bian Liang; Shu Yuanjie; Xu Jinbao; Wang Lei
通讯作者: Bian, L
关键词: Aluminum 1 ; Crystal ; 1-diamino-2 ; 2-dinitroethylene ; First-principles ; Molecular dynamics
刊名: JOURNAL OF MOLECULAR MODELING
发表日期: 2013
DOI: 10.1007/s00894-012-1533-x
卷: 19, 期:1, 页:131-138
收录类别: SCI
资助者: national natural science foundation 11011120241, 11076002; One Hundred Talents Project Foundation Program; Western Light Joint Scholar Foundation Program of Chinese Academy of Sciences Y12S311301; Youth Science Foundation of Xinjiang Uygur Autonomous Region of China 2011211B49; State 863 projects 2009AA050703; National Defense Basic Research Foundation of China 2006A099
摘要: Aluminum enriched 1, 1-diamino-2, 2-dinitroethylene (Al-FOX-7) crystal, as a new high energy density material (HEDM), was designed and investigated using grand canonical monte carlo (GCMC), NVT+NPT-molecular dynamics (MD) and GGA-PBE-density functional theory (DFT) methods. The results show that, Al atoms break out H-bond of functional group of FOX-7 crystal, and form new Al-H and Al-O bonds. Their atomic content (x) influences the surface electronic states, friction sensitivities and cj detonation properties of Al-FOX-7 crystals. While x is 4 atoms, the crystal has the highest friction sensitivities and cj detonation temperatures, which are about 1.5 times to that of FOX-7 crystal.
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内容类型: 期刊论文
URI标识: http://ir.xjipc.cas.cn/handle/365002/2702
Appears in Collections:新疆维吾尔自治区电子信息材料与器件重点实验室_期刊论文

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作者单位: Chinese Acad Sci, Xinjiang Key Lab Elect Informat Mat & Devices, Xinjiang Tech Inst Phys & Chem, Urumqi 830011, Peoples R China;China Acad Engn Phys, Inst Chem Mat, Mianyang 621900, Peoples R China

Recommended Citation:
Bian Liang,Shu Yuanjie,Xu Jinbao,et al. computational investigation on the new high energy density material of aluminum enriched 1, 1-diamino-2, 2-dinitroethylene[J]. JOURNAL OF MOLECULAR MODELING,2013,19(1):131-138.
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