| 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 Publication | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
 |
| ISSN | 0360-3199 |
| Volume | 41Issue: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. |
| 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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| File Name/Size | DocType | Version | Access | License | ||
| Primary understandin（1942KB） | 期刊论文 | 出版稿 | 限制开放 | CC BY-NC-SA | Application Full Text | |
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