Adsorption Sites of Cs on Smectite by EXAFS Analyses and Molecular Dynamics Simulations(Characterization of Clays,Proceedings of the 13^<th> International Clay Conference)
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概要
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The EXAFS samples were Kunipia F-type smectite exchanged with Cs at a concentration of 2 mol/kgclay at pH 3.9 and 9.8. The K-edge absorption spectra were collected in the transmission mode at the SPring-8 (8.0 GeV), Japan. The molecular dynamics (MD) simulations were performed on beidellite. The system consisted of two 2:1 sheets and two inter-layer spaces including water molecules. The total number of atoms in the system was 2,672 and 4,112 at hydration 2.5 and 7.5 H_2O, respectively. The force field consisted of four types of potential: Coulomb, van der Waals, Short-range repulsion, and covalent. The Cs-O distances in wet-paste samples were 3.12-3.19 and 3.60-3.74 A for the first and second shells, respectively. The coordination numbers were 6O and 3-4O atoms. In air-dried samples, the Cs-O distances were 3.08-3.18 and 3.55-3.73 A. The coordination numbers were 5O and 5-6O atoms. The adsorption sites were identified as three types of stagnation points of the moving Cs atoms in inter-layer water. In air-dried samples, Cs atoms were predicted to be located over a hexagonal cavity of 2:1 sheets or over a corner oxygen atom of a tetrahedron. In contrast, in wet-paste samples, Cs atoms hovered over a side of the tetrahedron as well as a hexagonal cavity.
- 日本粘土学会の論文
著者
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NAKANO Masashi
Research Institute of Soil Science and Technology
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Kawamura Katsuyuki
Department Of Earth And Planetary Science Tokyo Institute Of Technology
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Nakano Masashi
Research Institute Of Soil Science And Technology Soil Physics
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