computational investigation on the new high energy density material of aluminum enriched 1, 1-diamino-2, 2-dinitroethylene

CORC > 新疆理化技术研究所 > 中国科学院新疆理化技术研究所 > 新疆维吾尔自治区电子信息材料与器件重点实验室

	computational investigation on the new high energy density material of aluminum enriched 1, 1-diamino-2, 2-dinitroethylene
	Bian Liang; Shu Yuanjie; Xu Jinbao; Wang Lei
刊名	JOURNAL OF MOLECULAR MODELING
	2013
卷号	19 期号:1 页码:131-138
关键词	Aluminum 1 Crystal 1-diamino-2 2-dinitroethylene First-principles Molecular dynamics
ISSN号	1610-2940
通讯作者	Bian, L
中文摘要	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.
学科主题	Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
收录类别	SCI
资助信息	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
公开日期	2013-11-07
内容类型	期刊论文
源URL	[http://ir.xjipc.cas.cn/handle/365002/2702]
专题	新疆理化技术研究所_新疆维吾尔自治区电子信息材料与器件重点实验室
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
推荐引用方式 GB/T 7714	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.
APA	Bian Liang,Shu Yuanjie,Xu Jinbao,&Wang Lei.(2013).computational investigation on the new high energy density material of aluminum enriched 1, 1-diamino-2, 2-dinitroethylene.JOURNAL OF MOLECULAR MODELING,19(1),131-138.
MLA	Bian Liang,et al."computational investigation on the new high energy density material of aluminum enriched 1, 1-diamino-2, 2-dinitroethylene".JOURNAL OF MOLECULAR MODELING 19.1(2013):131-138.