| Changes in the three-dimensional molecular structure of coal during methane adsorption induced swelling | |
Shen, Zhen; Liu, Yu ; Lei, Junhuan; Shen WJ(沈伟军); Wang, Yuheng; Xu, Cheng; Gong, Jiaxun
| |
| Corresponding Author | Shen, Zhen([email protected]) ; Liu, Yu([email protected]) |
| Source Publication | PROCESS SAFETY AND ENVIRONMENTAL PROTECTION
 |
| 2023-12-01 | |
| Volume | 180Pages:56-66 |
| ISSN | 0957-5820 |
| Abstract | Methane (CH4) adsorption-induced swelling is one of the critical factors controlling the permeability of coalbed methane (CBM). CH4 adsorption alters the molecular structure of coal so as to induce coal swelling, and many uncertainties still exist in the process. In this study, the change in the molecular structures of different chemical structures by CH4 adsorption was investigated using the Grand Canonical Monte Carlo method to simulate the alteration of bond lengths and bond angles during swelling. The results demonstrate that the alteration of chemical structure is more extensive than a chemical bond, which is the critical factor causing the swelling behavior. Owing to the complex molecular structure of coal, among the different types of chemical structures, the C-O-C (-O-) chemical structure showed the most significant change in bond angle, with the largest degree of change is 12.89%. Compared with other chemical structures, the C-C-C (aromatic -C-) chemical structures are more stable and the largest degree of change is 0.65%. For the different types of chemical bonds, the C-C chemical bonds showed the most significant change in bond lengths, with the largest degree of change is 2.94%. And the O-H chemical bond showed the smallest change, with the largest degree of change is 0.79%. Considering the structure evolution of coal, the C-O-C (-O-) chemical structure decreases with increasing maturity and changes to the greatest after the adsorption of methane. The aromatic structure increases and the degree of deformation decreases, which is consistent with the previous experimental values for swelling. These results reveal the details of different types of chemical group deformation, providing a molecular-level insight into adsorption swelling and permeability changes. |
| Keyword | Methane adsorption Chemical structure Chemical bond Coal macromolecular structure |
| DOI | 10.1016/j.psep.2023.10.004 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:001091096400001 |
| WOS Keyword | GAS-ADSORPTION ; SORPTION ; PERMEABILITY ; TEMPERATURE ; SIMULATION ; DEFORMATION ; SHRINKAGE ; CARBONS ; MODEL ; FLOW |
| WOS Research Area | Engineering |
| WOS Subject | Engineering, Environmental ; Engineering, Chemical |
| Funding Project | Beijing Natural Science Foundation[8222071] |
| Funding Organization | Beijing Natural Science Foundation |
| Classification | 一类 |
| Ranking | 3+ |
| Contributor | Shen, Zhen ; Liu, Yu |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/93341 |
| Collection | 流固耦合系统力学重点实验室 |
| Recommended Citation GB/T 7714 | Shen, Zhen,Liu, Yu,Lei, Junhuan,et al. Changes in the three-dimensional molecular structure of coal during methane adsorption induced swelling[J]. PROCESS SAFETY AND ENVIRONMENTAL PROTECTION,2023,180:56-66.Rp_Au:Shen, Zhen, Liu, Yu |
| APA | Shen, Zhen.,Liu, Yu.,Lei, Junhuan.,沈伟军.,Wang, Yuheng.,...&Gong, Jiaxun.(2023).Changes in the three-dimensional molecular structure of coal during methane adsorption induced swelling.PROCESS SAFETY AND ENVIRONMENTAL PROTECTION,180,56-66. |
| MLA | Shen, Zhen,et al."Changes in the three-dimensional molecular structure of coal during methane adsorption induced swelling".PROCESS SAFETY AND ENVIRONMENTAL PROTECTION 180(2023):56-66. |
| Files in This Item: | Download All | |||||
| File Name/Size | DocType | Version | Access | License | ||
| Jp2023Fa254.pdf（8111KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment