Diffusion and adsorption of UO $_{2}$ $^{2+}$ in clays; Molecular dynamics simulation

Arima, Tatsumi*; Inagaki, Yaohiro*; Idemitsu, Kazuya*; 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.

Language	:	Japanese
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Meeting title	:	日本原子力学会2013年秋の大会
Held date	:	2013/09
Location (city)	:	八戸
Location (country)	:	日本
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Keywords	:	no keyword
Research Facility	:	ENTRY(地層処分基盤研究施設)
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Article of JAEA R&D Review	:
Cooperating Institute	:	資源エネルギー庁

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Registration No. : BB20130605
JAEA Abstracts No. :
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Diffusion and adsorption of UO in clays; Molecular dynamics simulation

Diffusion and adsorption of UO $_{2}$ $^{2+}$ in clays; Molecular dynamics simulation