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
2013
Source PublicationJOURNAL OF MOLECULAR MODELING
ISSN1610-2940
Volume19Issue:1Pages:131-138
Abstract

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.

KeywordAluminum 1 Crystal 1-diamino-2 2-dinitroethylene First-principles Molecular Dynamics
Subject AreaBiochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
DOI10.1007/s00894-012-1533-x
Indexed BySCI
WOS IDWOS:000313077100011
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/2702
Collection新疆维吾尔自治区电子信息材料与器件重点实验室
Corresponding AuthorBian Liang
AffiliationChinese 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
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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.
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