Citation: LIU Xiao-Yu, LI Chun, TIAN Wen-Yu, CHEN Tao, WANG Lu-Hua, ZHENG Zhong, ZHU Jian-Bo, SUN Mao, LIU Chun-Li. Molecular Dynamics Modeling of Uranyl Ion Adsorption onto the Basal Surfaces of Kaolinite[J]. Acta Physico-Chimica Sinica doi: 10.3866/PKU.WHXB20110107 shu

Molecular Dynamics Modeling of Uranyl Ion Adsorption onto the Basal Surfaces of Kaolinite

1.
Beijing National Laboratory for Molecular Sciences, Department of Applied Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China

Received Date: 6 July 2010
Available Online: 23 November 2010
Fund Project: 国家自然科学基金(10775008) (10775008) 教育部博士点基金(20060001032) (20060001032) 国防科工委军工遗留专项基金(科工计[2007]840) (科工计[2007]840) 中央高校基本科研业务费专项资金和北京大学仪器测试基金(第13 至18 期)资助项目 (第13 至18 期)

We performed a molecular dynamics simulation to investigate the adsorption of uranyl ions onto the basal surfaces of kaolinite using a simulation cell containing 0.01 mol?L^-1 uranyl carbonate and 9× 9×3 kaolinite unit cells. The adsorption sites of the uranyl ions on kaolinite were clearly shown by serial snapshots and the coordination of uranyl ions to oxygen were determined using a radial distribution function. The adsorption trends of uranyl ions on two distinct basal surfaces were discussed using an atomic density profile. Outer-sphere complexation of uranyl on kaolinite was confirmed using the atomic density profile and the mean squared displacement. Confirmation of the outer-sphere complexation supports the theoretical simplification of the adsoption sites in the surface complexation model.
- Molecular dynamics simulation,
- Kaolinite,
- Uranyl ion,
- Adsorption
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