Primary understanding of non-isothermal pyrolysis behavior for oil shale kerogen using reactive molecular dynamics simulation

doi:10.1016/j.ijhydene.2016.05.106

	Primary understanding of non-isothermal pyrolysis behavior for oil shale kerogen using reactive molecular dynamics simulation
	Qian, Yanan 1,2; Zhan, Jin-Hui 1; Lai, Dengguo 1,2; Li, Mengya 1,2; Liu, Xiaoxing 1; Xu, Guangwen 1
	2016-07-27
Source Publication	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN	0360-3199
Volume	41 Issue:28 Pages:12093-12100
Abstract	The chemical mechanisms and product distribution in the process of oil shale kerogen pyrolysis were investigated via reactive molecular dynamics (RMD) simulations employed a reactive force field (ReaxFF). A large-scale reactive system based on a Green River kerogen model was used to simulate the nonisothermal pyrolysis process. The results show that the weight loss curve shift to higher temperature with the increase of the heating rate. This tendency is corresponding to that of thermogravimetric experiments. The pyrolysis process was explored by dividing it into three stages according to the change of C40+ compounds. The cleavages of weak bonds happened in stage I; long chain hydrocarbons were produced in abundance during stage II; the formations of small molecular hydrogen containing gases were dominant in stage III. In addition, the bond breaking, typical products distribution and typical reaction pathways during the three stages were analyzed further to deeply understand the pyrolysis mechanisms of oil shale kerogen. (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
Keyword	Oil Shale Kerogen Pyrolysis Reaxff Molecular Dynamics Hydrocarbons
Subtype	Article
WOS Headings	Science & Technology ; Physical Sciences ; Technology
DOI	10.1016/j.ijhydene.2016.05.106
Indexed By	SCI
Language	英语
WOS Keyword	MACROMOLECULAR STRUCTURE ELEMENTS ; FORCE-FIELD ; HYDROGEN-PRODUCTION ; THERMAL-DECOMPOSITION ; COAL PYROLYSIS ; HEATING RATE ; REAXFF ; WATER ; PRODUCTS ; KINETICS
WOS Research Area	Chemistry ; Electrochemistry ; Energy & Fuels
WOS Subject	Chemistry, Physical ; Electrochemistry ; Energy & Fuels
Funding Organization	National Natural Science Foundation of China(21306210) ; National Basic Research Program of China(2014CB744302)
WOS ID	WOS:000380627600025
Citation statistics
Document Type	期刊论文
Identifier	http://ir.ipe.ac.cn/handle/122111/21430
Collection	多相复杂系统国家重点实验室
Affiliation	1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation GB/T 7714	Qian, Yanan,Zhan, Jin-Hui,Lai, Dengguo,et al. Primary understanding of non-isothermal pyrolysis behavior for oil shale kerogen using reactive molecular dynamics simulation[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2016,41(28):12093-12100.
APA	Qian, Yanan,Zhan, Jin-Hui,Lai, Dengguo,Li, Mengya,Liu, Xiaoxing,&Xu, Guangwen.(2016).Primary understanding of non-isothermal pyrolysis behavior for oil shale kerogen using reactive molecular dynamics simulation.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,41(28),12093-12100.
MLA	Qian, Yanan,et al."Primary understanding of non-isothermal pyrolysis behavior for oil shale kerogen using reactive molecular dynamics simulation".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 41.28(2016):12093-12100.

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