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The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations
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 establ...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
John Wiley and Sons Inc.
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6498132/ https://www.ncbi.nlm.nih.gov/pubmed/31565377 http://dx.doi.org/10.1002/gch2.201900006 |
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author | Wang, XiaoHe Huang, XianFu Lin, Kui Zhao, Ya‐Pu |
author_facet | Wang, XiaoHe Huang, XianFu Lin, Kui Zhao, Ya‐Pu |
author_sort | Wang, XiaoHe |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-6498132 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | John Wiley and Sons Inc. |
record_format | MEDLINE/PubMed |
spelling | pubmed-64981322019-09-27 The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations Wang, XiaoHe Huang, XianFu Lin, Kui Zhao, Ya‐Pu Glob Chall Full Papers 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. John Wiley and Sons Inc. 2019-04-07 /pmc/articles/PMC6498132/ /pubmed/31565377 http://dx.doi.org/10.1002/gch2.201900006 Text en © 2019 The Authors. Published by WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. |
spellingShingle | Full Papers Wang, XiaoHe Huang, XianFu Lin, Kui Zhao, Ya‐Pu The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations |
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 | Full Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6498132/ https://www.ncbi.nlm.nih.gov/pubmed/31565377 http://dx.doi.org/10.1002/gch2.201900006 |
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