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Primary understanding of non-isothermal pyrolysis behavior for oil shale kerogen using reactive molecular dynamics simulation
Qian, Yanan1,2; Zhan, Jin-Hui1; Lai, Dengguo1,2; Li, Mengya1,2; Liu, Xiaoxing1; Xu, Guangwen1
2016-07-27
Source PublicationINTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN0360-3199
Volume41Issue:28Pages: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.

KeywordOil Shale Kerogen Pyrolysis Reaxff Molecular Dynamics Hydrocarbons
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1016/j.ijhydene.2016.05.106
Indexed BySCI
Language英语
WOS KeywordMACROMOLECULAR STRUCTURE ELEMENTS ; FORCE-FIELD ; HYDROGEN-PRODUCTION ; THERMAL-DECOMPOSITION ; COAL PYROLYSIS ; HEATING RATE ; REAXFF ; WATER ; PRODUCTS ; KINETICS
WOS Research AreaChemistry ; Electrochemistry ; Energy & Fuels
WOS SubjectChemistry, Physical ; Electrochemistry ; Energy & Fuels
Funding OrganizationNational Natural Science Foundation of China(21306210) ; National Basic Research Program of China(2014CB744302)
WOS IDWOS:000380627600025
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Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/21430
Collection多相复杂系统国家重点实验室
Affiliation1.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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