Molecular Dynamics Modeling of Uranyl Ion Adsorption onto the Basal Surfaces of Kaolinite
XY Liu and C Li and WY Tian and T Chen and LH Wang and Z Zheng and JB Zhu and M Sun and CL Liu, ACTA PHYSICO-CHIMICA SINICA, 27, 59-64 (2011).
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 9x 9x3 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.
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