The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations
Abstract 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 a...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2019-05-01
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| Series: | Global Challenges |
| Subjects: | |
| Online Access: | https://doi.org/10.1002/gch2.201900006 |
| _version_ | 1797743757517389824 |
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| author | XiaoHe Wang XianFu Huang Kui Lin Ya‐Pu Zhao |
| author_facet | XiaoHe Wang XianFu Huang Kui Lin Ya‐Pu Zhao |
| author_sort | XiaoHe Wang |
| collection | DOAJ |
| description | Abstract 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. |
| first_indexed | 2024-03-12T15:00:01Z |
| format | Article |
| id | doaj.art-fb91f7d646724351b7a24231ac0756c6 |
| institution | Directory Open Access Journal |
| issn | 2056-6646 |
| language | English |
| last_indexed | 2024-03-12T15:00:01Z |
| publishDate | 2019-05-01 |
| publisher | Wiley |
| record_format | Article |
| series | Global Challenges |
| spelling | doaj.art-fb91f7d646724351b7a24231ac0756c62023-08-14T09:40:38ZengWileyGlobal Challenges2056-66462019-05-0135n/an/a10.1002/gch2.201900006The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and SimulationsXiaoHe Wang0XianFu Huang1Kui Lin2Ya‐Pu Zhao3State Key Laboratory of Nonlinear Mechanics Institute of Mechanics Chinese Academy of Sciences Beijing 100190 ChinaState Key Laboratory of Nonlinear Mechanics Institute of Mechanics Chinese Academy of Sciences Beijing 100190 ChinaState Key Laboratory of Nonlinear Mechanics Institute of Mechanics Chinese Academy of Sciences Beijing 100190 ChinaState Key Laboratory of Nonlinear Mechanics Institute of Mechanics Chinese Academy of Sciences Beijing 100190 ChinaAbstract 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.https://doi.org/10.1002/gch2.201900006chemical kineticshybrid MD/fbMC approachkerogenmacromolecular modelspyrolysis |
| spellingShingle | XiaoHe Wang XianFu Huang Kui Lin Ya‐Pu Zhao The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations Global Challenges chemical kinetics hybrid MD/fbMC approach kerogen macromolecular models pyrolysis |
| title | The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations |
| title_full | The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations |
| title_fullStr | The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations |
| title_full_unstemmed | The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations |
| title_short | The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations |
| title_sort | constructions and pyrolysis of 3d kerogen macromolecular models experiments and simulations |
| topic | chemical kinetics hybrid MD/fbMC approach kerogen macromolecular models pyrolysis |
| url | https://doi.org/10.1002/gch2.201900006 |
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