The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations
文献类型：期刊论文
| 作者 | Wang XH(王晓荷); Huang XF(黄先富) ; Lin K(林岿); Zhao YP(赵亚溥); Zhao YP(赵亚溥); Huang XF(黄先富); Lin K(林岿)
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| 刊名 | GLOBAL CHALLENGES
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| 出版日期 | 2019-05 |
| 卷号 | 3期号:5页码:1900006 |
| 关键词 | chemical kinetics hybrid MD fbMC approach kerogen macromolecular models pyrolysis |
| ISSN号 | 2056-6646 |
| DOI | 10.1002/gch2.201900006 |
| 英文摘要 | 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. |
| WOS关键词 | 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:000471815200004 |
| 资助机构 | 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] |
| 其他责任者 | Zhao, YP |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/81435]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 作者单位 | 1.Zhao, Ya-Pu) Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China 2.Zhao, Ya-Pu) Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China 3.Lin, Kui 4.Huang, XianFu 5.(Wang, XiaoHe |
| 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.,Zhao YP.,...&Lin K.(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. |
入库方式： OAI收割
来源：力学研究所
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