吸热型碳氢燃料正辛烷的热分解机理

doi:10.11896/cldb.18040185

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Abstract The pyrolytic feature of n-octane was investigated by utilizing ReaxFF molecular dynamics (RMD) simulations under the condition of different temperatures and the result was compared with density functional theory (DFT) simulations. The result indicates that there are eight main pathways in the initial reaction path of n-octane, which are divided into C-C bond rupture and C-H bond rupture. C-C bond rupture is easier than C-H bond rupture and it is difficult to break the bonds at the end of the molecular. The effect of temperature on the pyrolytic product was discussed and the main products of the pyrolysis are H₂, CH₄, CH₂=CH₂, and CH₃-CH₃ molecule is also observed in the pyrolysis process. The formation of H₂ has two mechanisms, the reaction of the free radical attacking and the reaction of the combination of the free radicals. The formation me-chanism of CH₄ is same as that of H₂. The formation mechanism of CH₂=CH₂ is β bond break reaction of macromolecular radical. Our work presents the mechanism of n-octane thermal decomposition from a molecule level and provides a reference for studying the thermal decomposition of endothermic hydrocarbon fuel.

Key words： reactive force field (ReaxFF) n-octane thermal decomposition molecular dynamics

Published: 28 April 2019

CLC number:

TK123

Fund:This work was financially supported by the National Natural Science Foundation of China (51576019) and the Student Research Training Program of Chongqing University (the 9 th).

About author:: Liu Chao, received his Ph.D. degree in engineering thermophysics from Chongqing University in 1996. He is currently a professor in School of Energy & Power Engineering, Chongqing University.

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	LIU Chao
	QIU Shuyi
	HUANG Hongmei
	GUO Ping
	HUO Erguang

Cite this article:

LIU Chao,QIU Shuyi,HUANG Hongmei, et al. Mechanism of Thermal Decomposition of Endothermic Hydrocarbon Fuel n-Octane[J]. Materials Reports, 2019, 33(8): 1251-1256.

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http://www.mater-rep.com/EN/10.11896/cldb.18040185 OR http://www.mater-rep.com/EN/Y2019/V33/I8/1251

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