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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
2014-06-01
发表期刊JOURNAL OF MOLECULAR MODELING
卷号20期号:6
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.
文章类型Review
关键词Formation Mechanism Methane Hydrate Molecular Dynamics Simulation Montmorillonite
WOS标题词Science & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology
DOI10.1007/s00894-014-2311-8
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类目Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
WOS记录号WOS:000338632200002
引用统计
被引频次:9[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符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
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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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