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Thermodynamic research on pyrolysis mechanism of carbon matrix precursor ethylbenzene used for carbon/carbon material

文献类型：期刊论文

作者Cui, YB; Wang, H; Ran, XQ; Wen, ZY; Shi, QZ
刊名CHINESE JOURNAL OF ORGANIC CHEMISTRY
出版日期2004-09-01
卷号24页码:1075-1081
关键词carbon/carbon composite ethylbenzene pyrolysis mechanism
ISSN号0253-2786
英文摘要In this paper, the pyrolysis mechanism of the carbon matrix precursor ethylbenzene used for carbon/carbon material was investigated by density functional theory at the UB3LYP/6-31G* level of Gaussian 03 package. The equilibrium geometries of the reactants and products were optimized and the standard thermodynamic parameters in different temperature ranges (298 similar to 1573 K) were calculated. The calculations show that, in 298 similar to 1573 K, the reaction path producing cresyl and methyl is the major reaction path. At low temperature, the ratio of forming phenylethyl (dehydrogenation at alpha-position) is larger than that of forming phenyl in pyrolysis reaction. At high temperature (about 823 K), the ratio of forming phenyl is larger than that of forming phenylethyl.
WOS关键词COMPOSITES ; DFT
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000223842500014
出版者SCIENCE CHINA PRESS
源URL[http://119.78.100.186/handle/113462/39205]  
专题中国科学院近代物理研究所
通讯作者Cui, YB
作者单位1.NW Univ Xian, Dept Chem, Key Lab Physicoinorgan Chem Shanxi Province, Xian 710069, Peoples R China
2.NW Univ Xian, Inst Modern Phys, Key Lab Physicoinorgan Chem Shanxi Province, Xian 710069, Peoples R China
推荐引用方式
GB/T 7714		 Cui, YB,Wang, H,Ran, XQ,et al. Thermodynamic research on pyrolysis mechanism of carbon matrix precursor ethylbenzene used for carbon/carbon material[J]. CHINESE JOURNAL OF ORGANIC CHEMISTRY,2004,24:1075-1081.
APA Cui, YB,Wang, H,Ran, XQ,Wen, ZY,&Shi, QZ.(2004).Thermodynamic research on pyrolysis mechanism of carbon matrix precursor ethylbenzene used for carbon/carbon material.CHINESE JOURNAL OF ORGANIC CHEMISTRY,24,1075-1081.
MLA Cui, YB,et al."Thermodynamic research on pyrolysis mechanism of carbon matrix precursor ethylbenzene used for carbon/carbon material".CHINESE JOURNAL OF ORGANIC CHEMISTRY 24(2004):1075-1081.

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来源：近代物理研究所

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