中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Design and theoretical study of 15 novel high energy density compounds

文献类型:期刊论文

作者Lai, Wei-peng2; Lian, Peng2; Liu, Ying-zhe2; Yu, Tao2; Zhu, Wei-liang1; Ge, Zhong-xue2; Lv, Jian2
刊名JOURNAL OF MOLECULAR MODELING
出版日期2014-11
卷号20期号:11
关键词Combination rules Design High energy density compounds Properties
ISSN号1610-2940
DOI10.1007/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
WOS记录号WOS:000343888400006
出版者SPRINGER
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).

入库方式: OAI收割

来源:上海药物研究所

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