Citation: ZHANG Tao-Na, XU Xue-Wen, DONG Liang, TAN Zhao-Yi, LIU Chun-Li. Molecular Dynamics Simulations of Uranyl Species Adsorption and Diffusion Behavior on Pyrophyllite at Different Temperatures[J]. Acta Physico-Chimica Sinica, ;2017, 33(10): 2013-2021. doi: 10.3866/PKU.WHXB201705113 shu

Molecular Dynamics Simulations of Uranyl Species Adsorption and Diffusion Behavior on Pyrophyllite at Different Temperatures

1.
Beijing National Laboratory for Molecular Sciences, Fundamental Science Laboratory on Radiochemistry and Radiation Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China;
2.
Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, Sichuan Province, P. R. China

Received Date: 11 April 2017
Revised Date: 4 May 2017

Fund Project: The project was supported by the Special Foundation for High-Level Radioactive Waste Disposal, China (2007-840, 2012-851) and National Natural Science Foundation of China (U1530112, 11475008, 11075006, 91026010).

In this study, molecular dynamics simulations were performed to gain insight into the adsorption and diffusion behavior of uranyl carbonate species on pyrophyllite basal surface at various temperatures (298.15, 313.15, and 333.15 K). At these temperatures, four kinds of uranium species, i.e. UO₂²⁺, UO₂CO₃, UO₂(CO₃)₂²^-, UO₂(CO₃)₃⁴^-, and uranyl oligomers were obtained. According to the atomic density profile of each uranyl species, only UO₂²⁺ and UO₂CO₃ were adsorbed on the pyrophyllite surface. Therefore, due to the strong coordination interaction between carbonate ion and uranyl, the pyrophyllite surface exhibited weak adsorption capacity for uranium after prolonged simulations. Self-diffusion coefficients of water molecules and uranyl species in both the adsorbed layer and the diffuse layer were calculated. With increasing temperature, the diffusion coefficients for all species increased; however, in the adsorbed layer, the diffusion coefficients for UO₂(CO₃)₂²^- and UO₂(CO₃)₃⁴^- increased faster than those for UO₂²⁺ and UO₂CO₃. Nonetheless, the diffuse order remained unchanged in both the layers: UO₂²⁺ > UO₂CO₃ > UO₂(CO₃)₂²^- > UO₂(CO₃)₃⁴^-. This indicates that UO₂²⁺ is the main diffusing species.
- Pyrophyllite,
- Uranyl,
- Molecular dynamic simulation,
- Temperature,
- Adsorption,
- Diffusion
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