A review on molecular simulation application in the field of coal macromolecular structure
Constructing a macromolecular model of coal is essential for conducting in-depth investigations into a myriad of coal-related physical processes and chemical reactions. These processes include the adsorption behavior of coalbed methane (CBM), the pyrolysis mechanisms of coal, and alterations in the...
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| Format: | Article |
| Language: | zho |
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Editorial Office of Safety in Coal Mines
2025-01-01
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| Series: | Meikuang Anquan |
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| Online Access: | https://www.mkaqzz.com/cn/article/doi/10.13347/j.cnki.mkaq.20230899 |
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| author | Cong YANG Peng XIA Niuniu ZOU Huan YANG Yin YU Biao ZHU |
| author_facet | Cong YANG Peng XIA Niuniu ZOU Huan YANG Yin YU Biao ZHU |
| author_sort | Cong YANG |
| collection | DOAJ |
| description | Constructing a macromolecular model of coal is essential for conducting in-depth investigations into a myriad of coal-related physical processes and chemical reactions. These processes include the adsorption behavior of coalbed methane (CBM), the pyrolysis mechanisms of coal, and alterations in the microscopic wettability of coal dust. Such research has profound implications for the advancement of CBM mining and the coal chemical industry. Coal is a complex polymer. The cornerstone of constructing the coal macromolecular structure model lies in developing the optimization mechanism and validation methods, which collectively form the foundation for this molecular model. This paper highlights the critical significance and merits of employing molecular simulation techniques for the construction, optimization, and validation of coal macromolecular structure models. These techniques encompass molecular mechanics, molecular dynamics, and quantum mechanics. It also analyzes recent developments in classical coal macromolecular structure models and explores the potential applications of molecular simulation in this domain. |
| format | Article |
| id | doaj-art-1cad22dcd0fd4536bf4931e1257a50c5 |
| institution | Kabale University |
| issn | 1003-496X |
| language | zho |
| publishDate | 2025-01-01 |
| publisher | Editorial Office of Safety in Coal Mines |
| record_format | Article |
| series | Meikuang Anquan |
| spelling | doaj-art-1cad22dcd0fd4536bf4931e1257a50c52025-01-15T04:32:08ZzhoEditorial Office of Safety in Coal MinesMeikuang Anquan1003-496X2025-01-0156111110.13347/j.cnki.mkaq.20230899lyMKAQ20230899A review on molecular simulation application in the field of coal macromolecular structureCong YANG0Peng XIA1Niuniu ZOU2Huan YANG3Yin YU4Biao ZHU5College of Resource and Environmental Engineering, Guizhou University, Guiyang 550025, ChinaCollege of Resource and Environmental Engineering, Guizhou University, Guiyang 550025, ChinaCollege of Resource and Environmental Engineering, Guizhou University, Guiyang 550025, ChinaCollege of Resource and Environmental Engineering, Guizhou University, Guiyang 550025, ChinaCollege of Resource and Environmental Engineering, Guizhou University, Guiyang 550025, ChinaCollege of Resource and Environmental Engineering, Guizhou University, Guiyang 550025, ChinaConstructing a macromolecular model of coal is essential for conducting in-depth investigations into a myriad of coal-related physical processes and chemical reactions. These processes include the adsorption behavior of coalbed methane (CBM), the pyrolysis mechanisms of coal, and alterations in the microscopic wettability of coal dust. Such research has profound implications for the advancement of CBM mining and the coal chemical industry. Coal is a complex polymer. The cornerstone of constructing the coal macromolecular structure model lies in developing the optimization mechanism and validation methods, which collectively form the foundation for this molecular model. This paper highlights the critical significance and merits of employing molecular simulation techniques for the construction, optimization, and validation of coal macromolecular structure models. These techniques encompass molecular mechanics, molecular dynamics, and quantum mechanics. It also analyzes recent developments in classical coal macromolecular structure models and explores the potential applications of molecular simulation in this domain.https://www.mkaqzz.com/cn/article/doi/10.13347/j.cnki.mkaq.20230899coal molecular structureclassical model of coal structuremolecular simulationmodel optimizationmodel validation |
| spellingShingle | Cong YANG Peng XIA Niuniu ZOU Huan YANG Yin YU Biao ZHU A review on molecular simulation application in the field of coal macromolecular structure Meikuang Anquan coal molecular structure classical model of coal structure molecular simulation model optimization model validation |
| title | A review on molecular simulation application in the field of coal macromolecular structure |
| title_full | A review on molecular simulation application in the field of coal macromolecular structure |
| title_fullStr | A review on molecular simulation application in the field of coal macromolecular structure |
| title_full_unstemmed | A review on molecular simulation application in the field of coal macromolecular structure |
| title_short | A review on molecular simulation application in the field of coal macromolecular structure |
| title_sort | review on molecular simulation application in the field of coal macromolecular structure |
| topic | coal molecular structure classical model of coal structure molecular simulation model optimization model validation |
| url | https://www.mkaqzz.com/cn/article/doi/10.13347/j.cnki.mkaq.20230899 |
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