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 |
| 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 |
| 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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