Theoretical research of the pyrolysis mechanism of the carbon matrix precursor used for carbon material
文献类型：期刊论文
| 作者 | Wang, H; Zhai, GH; Ran, XQ; Shi, QZ; Wen, ZY; Luo, RY; Yang, YQ |
| 刊名 | CHINESE JOURNAL OF INORGANIC CHEMISTRY
 |
| 出版日期 | 2000-11-01 |
| 卷号 | 16页码:879-887 |
| 关键词 | carbon material carbon matrix precursor pyrolysis mechanism thermodynamic parameters UAMI computation |
| ISSN号 | 1001-4861 |
| 英文摘要 | An advanced research about the pyrolysis mechanism of the series of m-xylene compounds was carried out by computing internal energy change, standard enthalpy change, free energy change and entropy change at different temperature regimes and the frontier orbital energy for the 8 types of design pyrolysis processes, using the AM1 method in Gaussian 98 program package The results show that the the pyrolysis process of these compounds firstly starts from the C-H bonds of the methyl on the benzene rings when temperature is lower than 800 degreesC. When the pyrolysis temperature of these compounds is relatively high (above 800 degreesC), C-C bonds of between the methyl and the benzene ring break first which is supported hy thermodynamic calculation result. This conclusion is in accord with the experimental result. The activity sequence of the series of m-xylene compounds is: C8H9OH (d(i))> C8H9SH(d(2))> C8H10(a)> C8H9CN(d(3)) At the same time, it also proves that the frontier orbital energy difference is the same as the thermodynamics parameters, so they can he used to the studying of the pyrolysis mechanism and thermoreactive activity of this series of xylene compounds. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000165461500004 |
| 出版者 | CHINESE CHEMICAL SOCIETY |
| 源URL | [http://119.78.100.186/handle/113462/36770]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wang, H |
| 作者单位 | 1.NW Univ Xian, Dept Chem, Xian 710069, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China 3.Beijing Univ Aeronaut & Astronaut, Beijing 100083, Peoples R China 4.Northwestern Polytech Univ, Dept Mat Sci, Xian 710072, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, H,Zhai, GH,Ran, XQ,et al. Theoretical research of the pyrolysis mechanism of the carbon matrix precursor used for carbon material[J]. CHINESE JOURNAL OF INORGANIC CHEMISTRY,2000,16:879-887. |
| APA | Wang, H.,Zhai, GH.,Ran, XQ.,Shi, QZ.,Wen, ZY.,...&Yang, YQ.(2000).Theoretical research of the pyrolysis mechanism of the carbon matrix precursor used for carbon material.CHINESE JOURNAL OF INORGANIC CHEMISTRY,16,879-887. |
| MLA | Wang, H,et al."Theoretical research of the pyrolysis mechanism of the carbon matrix precursor used for carbon material".CHINESE JOURNAL OF INORGANIC CHEMISTRY 16(2000):879-887. |
入库方式： OAI收割
来源：近代物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。