Pyrolysis mechanism of carbon matrix precursor cyclohexane - The formation of condensed-ring aromatics and the growing process of molecules
文献类型：期刊论文
| 作者 | Wang, Hui; Yang, Haifeng; Chuang, Wang; Ran, Xinquan; Shi, Qizhen; Wen, Zhenyi |
| 刊名 | JOURNAL OF MOLECULAR GRAPHICS & MODELLING
 |
| 出版日期 | 2007-03-01 |
| 卷号 | 25页码:824-830 |
| 关键词 | carbon/carbon composites cyclohexane pyrolysis mechanism condensed-ring aromatics aromatization UAM1 method computation |
| ISSN号 | 1093-3263 |
| DOI | 10.1016/j.jmgm.2006.08.003 |
| 英文摘要 | Based on the experiments, the UAM I method was adopted to investigate benzene condensation of an important intermediate and the molecule growing mechanism during the cyclohexane pyrolysis process. The conclusions were drawn as follows: (1) from the viewpoint of thermodynamics, the condensation of benzene and C4H5 center dot is a spontaneous reaction and the rising temperature will increase the spontaneous tendency of the reaction. (2) From the viewpoint of kinetic, the condensation of benzene and C4H5 center dot is a two-step reaction. The rate-determining step is step 2 of hydrogen removal from intermediate C10H10 (11) with the activation energy of 350.61 kJ/mol below 1473 K while the rate-determining step is step I that free radical C4H5 center dot attacks benzene to form intermediate C10H10 (11) with the activation energy Delta E-0 not equal(theta) 31 74 kJ/mol above 1473 K. (3) The space 0 structure, electronic structure and thermodynamics parameters of molecular reaction of dense-ring aromatizing compounds can be used to replace the resonance energy and free valence tojudge the activation of thermodynamic reaction of compounds. And (4) the analysis of the space structure, electronic structure and thermodynamic parameters show that the growing process of molecules with benzene used as initial reactants becomes more easier as the multi-ring aromatizing molecular system increases. (c) 2006 Elsevier Inc. 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 | Biochemistry & Molecular Biology ; Computer Science ; Crystallography ; Mathematical & Computational Biology |
| 语种 | 英语 |
| WOS记录号 | WOS:000245802900009 |
| 出版者 | ELSEVIER SCIENCE INC |
| 源URL | [http://119.78.100.186/handle/113462/27457]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wang, Hui |
| 作者单位 | 1.NW Univ Xian, Dept Chem, Shaanxi Key Lab Physicoinorgan Chem, Xian 710069, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China 3.Northwestern Polytech Univ, Sch Mat Sci, Xian 710072, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Hui,Yang, Haifeng,Chuang, Wang,et al. Pyrolysis mechanism of carbon matrix precursor cyclohexane - The formation of condensed-ring aromatics and the growing process of molecules[J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING,2007,25:824-830. |
| APA | Wang, Hui,Yang, Haifeng,Chuang, Wang,Ran, Xinquan,Shi, Qizhen,&Wen, Zhenyi.(2007).Pyrolysis mechanism of carbon matrix precursor cyclohexane - The formation of condensed-ring aromatics and the growing process of molecules.JOURNAL OF MOLECULAR GRAPHICS & MODELLING,25,824-830. |
| MLA | Wang, Hui,et al."Pyrolysis mechanism of carbon matrix precursor cyclohexane - The formation of condensed-ring aromatics and the growing process of molecules".JOURNAL OF MOLECULAR GRAPHICS & MODELLING 25(2007):824-830. |
入库方式： OAI收割
来源：近代物理研究所
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