Pyrolysis mechanism of carbon matrix precursor cyclohexane(V) - formation process of benzene from C-4 species
文献类型：期刊论文
| 作者 | Hui, W; Yang, HF; Ran, XQ; Shi, QZ; Wen, ZY |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2004-06-14 |
| 卷号 | 678页码:39-48 |
| 关键词 | carbon/carbon composites cyclohexane 1,3-butadiene pyrolysis mechanism B3LYP/6-31+G* computation |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2004.02.029 |
| 英文摘要 | Formation mechanism of important intermediate benzene of the pyrolysis process of carbon matrix precursor cyclohexane was studied theoretically. Thermodynamic parameters of five possible reaction paths (20 reaction steps) were computed by UB3LYP/6-31 + G* method at different temperature ranges (298.15-1773.15 K) and different pressures (103.325, 2.67 kPa). The results show that (1) no matter what the initial species and reaction conditions are, the reaction paths that form benzene becomes the main reaction paths at certain temperature ranges, which means the reaction paths all contribute to the formation of benzene; (2) no matter what reaction pressures are, forming benzene from (C4H5)-C-./(C2H3)-C-. is the major reaction path, and then the reaction paths from (C4H3)-C-./C2H, or (C4H5)-C-./C2H2; (3) lower reaction pressure has an inhibition effect on the reaction of stable mechanism, and more benefit in the formation of benzene. (C) 2004 Elsevier B.V. All rights reserved. |
| WOS关键词 | CHEMICAL-VAPOR-DEPOSITION ; LOW-TEMPERATURE REGIME ; PYROCARBON DEPOSITION ; CHEMISTRY ; KINETICS ; 1,3-BUTADIENE |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000221921400006 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.186/handle/113462/24918]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Hui, W |
| 作者单位 | 1.NW Univ Xian, Dept Chem, Shaanxi Province Key Lab Phys & Inorgan Chem, Xian 710069, Shaanxi Provinc, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Hui, W,Yang, HF,Ran, XQ,et al. Pyrolysis mechanism of carbon matrix precursor cyclohexane(V) - formation process of benzene from C-4 species[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2004,678:39-48. |
| APA | Hui, W,Yang, HF,Ran, XQ,Shi, QZ,&Wen, ZY.(2004).Pyrolysis mechanism of carbon matrix precursor cyclohexane(V) - formation process of benzene from C-4 species.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,678,39-48. |
| MLA | Hui, W,et al."Pyrolysis mechanism of carbon matrix precursor cyclohexane(V) - formation process of benzene from C-4 species".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 678(2004):39-48. |
入库方式： OAI收割
来源：近代物理研究所
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