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Report No.
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Diffusion and adsorption of uranyl ion in clays; Molecular dynamics study

Arima, Tatsumi*; Idemitsu, Kazuya*; Inagaki, Yaohiro*; Kawamura, Katsuyuki*; Tachi, Yukio; Yotsuji, Kenji

Molecular dynamics simulations of uranyl ion-clay-water systems were performed to investigate diffusion and sorption behaviors of uranyl ion at external surface and interlayer of clays. The simulation results showed uranyl ions are coordinated with five water molecules in free water. Uranyl ions were evaluated to adsorb on clay surface as pentaaquo species, implying outer-sphere complexation mechanisms.

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