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	Design and theoretical study of 15 novel high energy density compounds
	Lai, Wei-peng2; Lian, Peng2; Liu, Ying-zhe2; Yu, Tao2; Zhu, Wei-liang1; Ge, Zhong-xue2; Lv, Jian2
刊名	JOURNAL OF MOLECULAR MODELING
	2014-11
卷号	20期号:11
关键词	Combination rules Design High energy density compounds Properties
ISSN号	1610-2940
DOI	10.1007/s00894-014-2479-y
文献子类	Article
英文摘要	In order to seek the potential high energy density compounds (HEDCs) with excellent performance and satisfactory safety, some combination rules are presented and 15 HEDCs are designed and sifted, and followed by the properties predicting. From the results, HEDC-3, HEDC-4, HEDC-9, HEDC-10, HEDC-11, HEDC-12, HEDC-13, and HEDC-14 have good comprehensive properties. They are furoxan, fused ring or cage-type compounds, whose frame is composed of some single ring by single (double or multi) point addition. Their densities are over 1.95 g cm(-3), and detonation velocities are over 9500 m s(-1). Their BDEs are over 85 kJ mol(-1), and the values of available free space (Delta V) are lower than the Delta Vof beta-CL20 (Delta V=86). In view of the synthesis feasibility, the synthesis routes of HEDC-4, HEDC-9, HEDC-10, HEDC-12, HEDC-13, and HEDC-14 have been designed.
WOS关键词	NITROGEN-RICH COMPOUND ; DETONATION PROPERTIES ; IONIC LIQUIDS ; THERMODYNAMIC PROPERTIES ; PYROLYSIS MECHANISM ; VIBRATIONAL-SPECTRA ; DERIVATIVES ; PREDICTION ; SALTS ; HEATS
WOS研究方向	Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
语种	英语
出版者	SPRINGER
WOS记录号	WOS:000343888400006
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/276859]
专题	药物发现与设计中心
通讯作者	Lian, Peng
作者单位	1.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China 2.Xian Modern Chem Res Inst, Xian 710065, Peoples R China;
推荐引用方式 GB/T 7714	Lai, Wei-peng,Lian, Peng,Liu, Ying-zhe,et al. Design and theoretical study of 15 novel high energy density compounds[J]. JOURNAL OF MOLECULAR MODELING,2014,20(11).
APA	Lai, Wei-peng.,Lian, Peng.,Liu, Ying-zhe.,Yu, Tao.,Zhu, Wei-liang.,...&Lv, Jian.(2014).Design and theoretical study of 15 novel high energy density compounds.JOURNAL OF MOLECULAR MODELING,20(11).
MLA	Lai, Wei-peng,et al."Design and theoretical study of 15 novel high energy density compounds".JOURNAL OF MOLECULAR MODELING 20.11(2014).

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