Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (01): 59-64.doi: 10.3866/PKU.WHXB20110107

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

LIU Xiao-Yu, LI Chun, TIAN Wen-Yu, CHEN Tao, WANG Lu-Hua, ZHENG Zhong, ZHU Jian-Bo, SUN Mao, LIU Chun-Li   

  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:2010-07-06 Revised:2010-10-19 Published:2010-12-31
  • Contact: LIU Chun-Li E-mail:liucl@pku.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (10775008), Research Fund for Ph.D Program of the Ministry of Education, China (20060001032), Special Foundation for High LevelWaste Disposal, China (2007-840), Fundamental Research Funds for the Central Universities, China, and Analysis Foundation (13-18) of Peking University, China.

Abstract:

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.

Key words: Molecular dynamics simulation, Kaolinite, Uranyl ion, Adsorption

MSC2000: 

  • O641