Water-methane interactions in coal: Insights from molecular simulation
Water distribution can affect the storage and transport of methane in coal. There are many reports involving the distribution of water and methane in coal, but the microscopic mechanism of water-methane interaction is still unclear. In this study, realistic molecular structure models of bituminous a...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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KeAi Communications Co., Ltd.
2023-01-01
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| Series: | Unconventional Resources |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666519023000043 |
| _version_ | 1797682823603159040 |
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| author | Yanbin Yao Chu Zhang Shun Ye Xiaoxiao Sun Hao Wu |
| author_facet | Yanbin Yao Chu Zhang Shun Ye Xiaoxiao Sun Hao Wu |
| author_sort | Yanbin Yao |
| collection | DOAJ |
| description | Water distribution can affect the storage and transport of methane in coal. There are many reports involving the distribution of water and methane in coal, but the microscopic mechanism of water-methane interaction is still unclear. In this study, realistic molecular structure models of bituminous and anthracite coals were constructed based on the chemical structures of two coal samples. And the chemical structures were analyzed by solid-state nuclear magnetic resonance, Fourier-transform infrared, and X-photoelectron spectroscopy. Then slit-pore models with different pore sizes were constructed based on the molecular structures to simulate the methane-water interaction in bituminous and anthracite coals. Results show that water molecules tend to form water bridges and water films in the pores of bituminous and anthracite coals, respectively. The significant displacement of pre-adsorbed water by methane was observed through simulation. It is found that the water molecules on the pore surface and the interfaces of small-size water bridges are more easily displaced by methane. In the larger pores, methane molecules mainly drive water molecules to agglomerate larger water bridges in bituminous coal. While methane molecules mainly drive water molecules to cover the pore surface and form a thicker water film in anthracite coal. This study provides new insights into the microscopic distribution and interaction mechanism of fluids in coal. |
| first_indexed | 2024-03-12T00:05:25Z |
| format | Article |
| id | doaj.art-ab403f9f712345d1841970299d1bbc6a |
| institution | Directory Open Access Journal |
| issn | 2666-5190 |
| language | English |
| last_indexed | 2024-03-12T00:05:25Z |
| publishDate | 2023-01-01 |
| publisher | KeAi Communications Co., Ltd. |
| record_format | Article |
| series | Unconventional Resources |
| spelling | doaj.art-ab403f9f712345d1841970299d1bbc6a2023-09-17T04:57:40ZengKeAi Communications Co., Ltd.Unconventional Resources2666-51902023-01-013113122Water-methane interactions in coal: Insights from molecular simulationYanbin Yao0Chu Zhang1Shun Ye2Xiaoxiao Sun3Hao Wu4School of Energy Resources, China University of Geosciences, Beijing, 100083, China; Beijing Key Laboratory of Unconventional Natural Gas Geology Evaluation and Development Engineering, China University of Geosciences, Beijing, 100083, China; Corresponding author. School of Energy Resources, China University of Geosciences, Beijing, 100083, China.School of Energy Resources, China University of Geosciences, Beijing, 100083, China; Beijing Key Laboratory of Unconventional Natural Gas Geology Evaluation and Development Engineering, China University of Geosciences, Beijing, 100083, ChinaSchool of Energy Resources, China University of Geosciences, Beijing, 100083, China; Beijing Key Laboratory of Unconventional Natural Gas Geology Evaluation and Development Engineering, China University of Geosciences, Beijing, 100083, ChinaSchool of Energy Resources, China University of Geosciences, Beijing, 100083, China; Beijing Key Laboratory of Unconventional Natural Gas Geology Evaluation and Development Engineering, China University of Geosciences, Beijing, 100083, ChinaSchool of Energy Resources, China University of Geosciences, Beijing, 100083, China; Beijing Key Laboratory of Unconventional Natural Gas Geology Evaluation and Development Engineering, China University of Geosciences, Beijing, 100083, ChinaWater distribution can affect the storage and transport of methane in coal. There are many reports involving the distribution of water and methane in coal, but the microscopic mechanism of water-methane interaction is still unclear. In this study, realistic molecular structure models of bituminous and anthracite coals were constructed based on the chemical structures of two coal samples. And the chemical structures were analyzed by solid-state nuclear magnetic resonance, Fourier-transform infrared, and X-photoelectron spectroscopy. Then slit-pore models with different pore sizes were constructed based on the molecular structures to simulate the methane-water interaction in bituminous and anthracite coals. Results show that water molecules tend to form water bridges and water films in the pores of bituminous and anthracite coals, respectively. The significant displacement of pre-adsorbed water by methane was observed through simulation. It is found that the water molecules on the pore surface and the interfaces of small-size water bridges are more easily displaced by methane. In the larger pores, methane molecules mainly drive water molecules to agglomerate larger water bridges in bituminous coal. While methane molecules mainly drive water molecules to cover the pore surface and form a thicker water film in anthracite coal. This study provides new insights into the microscopic distribution and interaction mechanism of fluids in coal.http://www.sciencedirect.com/science/article/pii/S2666519023000043Coalbed methaneWater-methane interactionPore structureMolecular dynamic simulationMicroscopic mechanism |
| spellingShingle | Yanbin Yao Chu Zhang Shun Ye Xiaoxiao Sun Hao Wu Water-methane interactions in coal: Insights from molecular simulation Unconventional Resources Coalbed methane Water-methane interaction Pore structure Molecular dynamic simulation Microscopic mechanism |
| title | Water-methane interactions in coal: Insights from molecular simulation |
| title_full | Water-methane interactions in coal: Insights from molecular simulation |
| title_fullStr | Water-methane interactions in coal: Insights from molecular simulation |
| title_full_unstemmed | Water-methane interactions in coal: Insights from molecular simulation |
| title_short | Water-methane interactions in coal: Insights from molecular simulation |
| title_sort | water methane interactions in coal insights from molecular simulation |
| topic | Coalbed methane Water-methane interaction Pore structure Molecular dynamic simulation Microscopic mechanism |
| url | http://www.sciencedirect.com/science/article/pii/S2666519023000043 |
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