title: Molecular dynamics simulation of the intercalation behaviors of methane hydrate in montmorillonite.
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 ~ 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.
authors.affiliation: Key Laboratory of Renewable Energy and Gas Hydrate, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou, 510640, People's Republic of China.
authors.forename: KeFeng
authors.initials: K
authors.lastname: Yan
authors.forename: XiaoSen
authors.initials: X
authors.lastname: Li
authors.forename: ChunGang
authors.initials: C
authors.lastname: Xu
authors.forename: QiuNan
authors.initials: Q
authors.lastname: Lv
authors.forename: XuKe
authors.initials: X
authors.lastname: Ruan
mesh_terms: D001546:Bentonite / Q000737:chemistry*; D004735:Energy Transfer; D006860:Hydrogen Bonding; D008697:Methane / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D059206:Natural Gas; D016062:Porosity; D017640:Silicates / Q000737:chemistry; D013329:Structure-Activity Relationship; D014867:Water / Q000737:chemistry*
chemical_list: D059206:Natural Gas; D017640:Silicates; D014867:Water; D001546:Bentonite; C033214:Smectite; D008697:Methane