The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations

doi:10.1002/gch2.201900006

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	The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations
	Wang XH(王晓荷); Huang XF(黄先富); Lin K(林岿); Zhao YP(赵亚溥)
发表期刊	GLOBAL CHALLENGES
	2019-05
卷号	3 期号:5 页码:1900006
ISSN	2056-6646
摘要	Kerogens are extracted from deep shales to study pyrolysis of deep shale samples. The 2D molecular models of kerogens are obtained by a series of physical and chemical experiments by which the macromolecular models of kerogens are constructed. Then, the reasonable 3D macromolecular models are established by molecular mechanics and global energy minimization. The effects of temperature and heating rate on the chemical kinetics of kerogen pyrolysis are studied using reactive force field (ReaxFF). The hybrid molecular dynamics/force-biased Monte Carlo (MD/fbMC) approach is used to simulate the pyrolytic process at the experimental temperature, which is lower than the conventional one. The gaseous products and residues obtained by the simulations agree with the experimental results, which means a reliable simulation method for pyrolysis at experimental temperature is provided. This study constructs the rational macromolecular models of kerogen by experiments, and proposes the mechanisms of typical reactions of kerogen pyrolysis, which may help in understanding the formation of shale oil and gas.
关键词	chemical kinetics hybrid MD fbMC approach kerogen macromolecular models pyrolysis
DOI	10.1002/gch2.201900006
收录类别	SCI
语种	英语
WOS记录号	WOS:000471815200004
关键词[WOS]	REACTIVE FORCE-FIELD ; STATE C-13 NMR ; MOLECULAR-MODEL ; SHALE GAS ; PORE STRUCTURE ; REAXFF ; COAL ; COMBUSTION ; DECOMPOSITION ; MECHANISMS
WOS研究方向	Multidisciplinary Sciences
WOS类目	Science & Technology - Other Topics
项目资助者	National Natural Science Foundation of ChinaNational Natural Science Foundation of China [11872363, 51861145314, 11702299] ; Chinese Academy of Sciences (CAS) through CAS Interdisciplinary Innovation Team Project ; CAS Key Research Program of Frontier Sciences [QYZDJ-SSW-JSC019] ; CAS Strategic Priority Research Program [XDB22040401]
力学所作者排名	1
RpAuthor	Zhao, YP
引用统计	被引频次：45[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/81435
专题	非线性力学国家重点实验室
作者单位	1.(Wang, XiaoHe 2.Huang, XianFu 3.Lin, Kui 4.Zhao, Ya-Pu) Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China 5.Zhao, Ya-Pu) Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Wang XH,Huang XF,Lin K,et al. The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations[J]. GLOBAL CHALLENGES,2019,3,5,:1900006.
APA	王晓荷,黄先富,林岿,&赵亚溥.(2019).The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations.GLOBAL CHALLENGES,3(5),1900006.
MLA	王晓荷,et al."The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations".GLOBAL CHALLENGES 3.5(2019):1900006.

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