Molecular Simulation of the Effects of Cyclic Organic Compounds on the Stability of Lccbm Hydrates
CH<sub>4</sub> can be separated from low-concentration coal bed methane (LCCBM) by using the hydrate-based gas separation (HBGS) method. To study the contribution of different cyclic organic compounds to the separation of CH<sub>4</sub> in LCCBM, an LCCBM hydrate model was co...
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| Format: | Article |
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MDPI AG
2022-10-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/20/7077 |
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| author | Wenbo Lv Cunbao Deng Zhixin Jin Hao Zhang Yansheng Wang |
| author_facet | Wenbo Lv Cunbao Deng Zhixin Jin Hao Zhang Yansheng Wang |
| author_sort | Wenbo Lv |
| collection | DOAJ |
| description | CH<sub>4</sub> can be separated from low-concentration coal bed methane (LCCBM) by using the hydrate-based gas separation (HBGS) method. To study the contribution of different cyclic organic compounds to the separation of CH<sub>4</sub> in LCCBM, an LCCBM hydrate model was constructed. Based on the Monte Carlo and molecular dynamics theory, we simulated the effect of three cyclic organic compounds—cyclopentane (CP), cyclopentanone (CP-one), and cyclopentanol (CP-ol)—on the stability of the LCCBM hydrate at P = 2 MPa, various temperatures, and discussed the structural stability of the hydrate in depth in terms of final snapshots, radial distribution function, mean square displacement, diffusion coefficient, and potential energy change. The results showed that for the CH<sub>4</sub>-N<sub>2</sub> LCCMM gas mixture, CP showed the best facilitation effect compared to the other two cyclic compounds by maintaining the stability of the LCCBM hydrate well at T = 293 K. The promotion effect of CP-one is between CP and CP-ol, and when the temperature increases to T = 293 K, the oxygen atoms in the water molecule can maintain the essential stability of the hydrate structure, although the orderliness decreases significantly. Moreover, the structure of the hydrate model containing CP-ol is destroyed at T = 293 K, and the eventual escape of CH<sub>4</sub> and N<sub>2</sub> molecules in solution occurs as bubbles. The research results are important for further exploration of the mechanism of action of cyclic promoter molecules with LCCBM hydrate molecules and promoter preferences. |
| first_indexed | 2024-03-09T19:41:06Z |
| format | Article |
| id | doaj.art-156ae8c3b3e845f9bcfa1dae3e7f3e17 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T19:41:06Z |
| publishDate | 2022-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-156ae8c3b3e845f9bcfa1dae3e7f3e172023-11-24T01:36:59ZengMDPI AGMolecules1420-30492022-10-012720707710.3390/molecules27207077Molecular Simulation of the Effects of Cyclic Organic Compounds on the Stability of Lccbm HydratesWenbo Lv0Cunbao Deng1Zhixin Jin2Hao Zhang3Yansheng Wang4College of Safety and Emergency Management and Engineering, Taiyuan University of Technology, Jinzhong 030600, ChinaCollege of Safety and Emergency Management and Engineering, Taiyuan University of Technology, Jinzhong 030600, ChinaCollege of Safety and Emergency Management and Engineering, Taiyuan University of Technology, Jinzhong 030600, ChinaCollege of Safety and Emergency Management and Engineering, Taiyuan University of Technology, Jinzhong 030600, ChinaCollege of Safety and Emergency Management and Engineering, Taiyuan University of Technology, Jinzhong 030600, ChinaCH<sub>4</sub> can be separated from low-concentration coal bed methane (LCCBM) by using the hydrate-based gas separation (HBGS) method. To study the contribution of different cyclic organic compounds to the separation of CH<sub>4</sub> in LCCBM, an LCCBM hydrate model was constructed. Based on the Monte Carlo and molecular dynamics theory, we simulated the effect of three cyclic organic compounds—cyclopentane (CP), cyclopentanone (CP-one), and cyclopentanol (CP-ol)—on the stability of the LCCBM hydrate at P = 2 MPa, various temperatures, and discussed the structural stability of the hydrate in depth in terms of final snapshots, radial distribution function, mean square displacement, diffusion coefficient, and potential energy change. The results showed that for the CH<sub>4</sub>-N<sub>2</sub> LCCMM gas mixture, CP showed the best facilitation effect compared to the other two cyclic compounds by maintaining the stability of the LCCBM hydrate well at T = 293 K. The promotion effect of CP-one is between CP and CP-ol, and when the temperature increases to T = 293 K, the oxygen atoms in the water molecule can maintain the essential stability of the hydrate structure, although the orderliness decreases significantly. Moreover, the structure of the hydrate model containing CP-ol is destroyed at T = 293 K, and the eventual escape of CH<sub>4</sub> and N<sub>2</sub> molecules in solution occurs as bubbles. The research results are important for further exploration of the mechanism of action of cyclic promoter molecules with LCCBM hydrate molecules and promoter preferences.https://www.mdpi.com/1420-3049/27/20/7077gas hydratelow-concentration coal bed methanegas separationcyclic organic compoundsmolecular dynamicsstability |
| spellingShingle | Wenbo Lv Cunbao Deng Zhixin Jin Hao Zhang Yansheng Wang Molecular Simulation of the Effects of Cyclic Organic Compounds on the Stability of Lccbm Hydrates Molecules gas hydrate low-concentration coal bed methane gas separation cyclic organic compounds molecular dynamics stability |
| title | Molecular Simulation of the Effects of Cyclic Organic Compounds on the Stability of Lccbm Hydrates |
| title_full | Molecular Simulation of the Effects of Cyclic Organic Compounds on the Stability of Lccbm Hydrates |
| title_fullStr | Molecular Simulation of the Effects of Cyclic Organic Compounds on the Stability of Lccbm Hydrates |
| title_full_unstemmed | Molecular Simulation of the Effects of Cyclic Organic Compounds on the Stability of Lccbm Hydrates |
| title_short | Molecular Simulation of the Effects of Cyclic Organic Compounds on the Stability of Lccbm Hydrates |
| title_sort | molecular simulation of the effects of cyclic organic compounds on the stability of lccbm hydrates |
| topic | gas hydrate low-concentration coal bed methane gas separation cyclic organic compounds molecular dynamics stability |
| url | https://www.mdpi.com/1420-3049/27/20/7077 |
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