Molecular dynamics simulation of the intercalation behaviors of methane hydrate in montmorillonite
文献类型：期刊论文
| 作者 | Yan, KeFeng1,2 ; Li, XiaoSen1,2; Xu, ChunGang1,2; Lv, QiuNan1,2; Ruan, XuKe1,2
|
| 刊名 | journal of molecular modeling
 |
| 出版日期 | 2014-06-01 |
| 卷号 | 20期号:6 |
| 关键词 | Formation mechanism Methane hydrate Molecular dynamics simulation Montmorillonite |
| 英文摘要 | 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. |
| WOS标题词 | science & technology ; life sciences & biomedicine ; physical sciences ; technology |
| 类目[WOS] | biochemistry & molecular biology ; biophysics ; chemistry, multidisciplinary ; computer science, interdisciplinary applications |
| 研究领域[WOS] | biochemistry & molecular biology ; biophysics ; chemistry ; computer science |
| 关键词[WOS] | natural porous-media ; gas-hydrate ; monte-carlo ; crystal-growth ; na-montmorillonite ; clathrate hydrate ; mackenzie delta ; carbon-dioxide ; smectite clay ; force-field |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000338632200002 |
| 源URL | [http://ir.giec.ac.cn/handle/344007/10619]  |
| 专题 | 中国科学院广州能源研究所 |
| 作者单位 | 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 |
| 推荐引用方式 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). |
入库方式： OAI收割
来源：广州能源研究所
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