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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
发表期刊INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN0360-3199
卷号41期号:28页码:12093-12100
摘要

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.

关键词Oil Shale Kerogen Pyrolysis Reaxff Molecular Dynamics Hydrocarbons
文章类型Article
WOS标题词Science & Technology ; Physical Sciences ; Technology
DOI10.1016/j.ijhydene.2016.05.106
收录类别SCI
语种英语
关键词[WOS]MACROMOLECULAR STRUCTURE ELEMENTS ; FORCE-FIELD ; HYDROGEN-PRODUCTION ; THERMAL-DECOMPOSITION ; COAL PYROLYSIS ; HEATING RATE ; REAXFF ; WATER ; PRODUCTS ; KINETICS
WOS研究方向Chemistry ; Electrochemistry ; Energy & Fuels
WOS类目Chemistry, Physical ; Electrochemistry ; Energy & Fuels
项目资助者National Natural Science Foundation of China(21306210) ; National Basic Research Program of China(2014CB744302)
WOS记录号WOS:000380627600025
引用统计
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/21430
专题多相复杂系统国家重点实验室
作者单位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
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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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