Knowledge Management System Of Guangzhou Institute of Energy Conversion, CAS
| Molecular dynamics simulation of the intercalation behaviors of methane hydrate in montmorillonite | |
Yan, KeFeng1,2 ; Li, XiaoSen1,2; Xu, ChunGang1,2; Lv, QiuNan1,2; Ruan, XuKe1,2
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| 2014-06-01 | |
| Source Publication | JOURNAL OF MOLECULAR MODELING
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| Volume | 20Issue:6 |
| Abstract | The formation and mechanism of CH4 hydrate intercalated in montmorillonite are investigated by molecular dynamics (MD) simulation. The formation process of CH4 hydrate in montmorillonite with 1 similar to 8 H2O layers is observed. In the montmorillonite, the "surface H2O" constructs the network by hydrogen bonds with the surface Si-O ring of clay, forming the surface cage. The "interlayer H2O" constructs the network by hydrogen bonds, forming the interlayer cage. CH4 molecules and their surrounding H2O molecules form clathrate hydrates. The cation of montmorillonite has a steric effect on constructing the network and destroying the balance of hydrogen bonds between the H2O molecules, distorting the cage of hydrate in clay. Therefore, the cages are irregular, which is unlike the ideal CH4 clathrate hydrates cage. The pore size of montmorillonite is another impact factor to the hydrate formation. It is quite easier to form CH4 hydrate nucleation in montmorillonite with large pore size than in montmorillonite with small pore. The MD work provides the constructive information to the investigation of the reservoir formation for natural gas hydrate (NGH) in sediments. |
| Subtype | Review |
| Keyword | Formation Mechanism Methane Hydrate Molecular Dynamics Simulation Montmorillonite |
| WOS Headings | Science & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology |
| DOI | 10.1007/s00894-014-2311-8 |
| WOS Subject Extended | Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science |
| WOS Keyword | NATURAL POROUS-MEDIA ; GAS-HYDRATE ; MONTE-CARLO ; CRYSTAL-GROWTH ; NA-MONTMORILLONITE ; CLATHRATE HYDRATE ; MACKENZIE DELTA ; CARBON-DIOXIDE ; SMECTITE CLAY ; FORCE-FIELD |
| Indexed By | SCI |
| Language | 英语 |
| WOS Subject | Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications |
| WOS ID | WOS:000338632200002 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.giec.ac.cn/handle/344007/10619 |
| Collection | 中国科学院广州能源研究所 |
| Affiliation | 1.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Renewable Energy & Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China 2.Chinese Acad Sci, Guangzhou Ctr Gas Hydrate Res, Guangzhou 510640, Guangdong, Peoples R China |
| First Author Affilication | GuangZhou Institute of Energy Conversion,Chinese Academy of Sciences |
| Recommended Citation GB/T 7714 | Yan, KeFeng,Li, XiaoSen,Xu, ChunGang,et al. Molecular dynamics simulation of the intercalation behaviors of methane hydrate in montmorillonite[J]. JOURNAL OF MOLECULAR MODELING,2014,20(6). |
| APA | Yan, KeFeng,Li, XiaoSen,Xu, ChunGang,Lv, QiuNan,&Ruan, XuKe.(2014).Molecular dynamics simulation of the intercalation behaviors of methane hydrate in montmorillonite.JOURNAL OF MOLECULAR MODELING,20(6). |
| MLA | Yan, KeFeng,et al."Molecular dynamics simulation of the intercalation behaviors of methane hydrate in montmorillonite".JOURNAL OF MOLECULAR MODELING 20.6(2014). |
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