Leaching Model of Radionuclides in Metal-Organic Framework Particles

Li, Yulan; Hu, Shenyang; Hilty, Floyd W.; Montgomery, Robert O.; Park, Kyoungchul; Martin, Corey R.; Shustova, Natalia; Liu, Yuan; Phillpot, Simon R.

doi:10.1016/j.commatsci.2021.110886

Leaching Model of Radionuclides in Metal-Organic Framework Particles

Journal Article · 03 January 2022 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2021.110886· OSTI ID:1827305

Li, Yulan ^[1]; ^[1]; Hilty, Floyd W. ^[1]; ^[1]; Park, Kyoungchul ^[2]; Martin, Corey R. ^[2]; Shustova, Natalia ^[2]; Liu, Yuan ^[3]; Phillpot, Simon R. ^[3]

BATTELLE (PACIFIC NW LAB)
University of South Carolina
University of Florida

Metal-organic frameworks (MOFs) have been used to sequester radionuclides and seal them inside of porous scaffolds using postsynthetic modification procedures. Experiments show that certain Zr-MOF with different capping linkers significantly affects the radionuclide release kinetics. In this work, we developed a leaching model of radionuclides in Zr-MOF particles. The model assumes that uranyl species occupy two energetically favored sites: the metal node and the MOF pores. For a given overall concentration of uranyl species, the partitions of uranyl species at the metal nodes and within the pores are determined by their chemical potentials. The model also considers the effect of particle surface and concentration on chemical potentials and diffusivity. The effects of spatial and structural dependent chemical potentials and diffusivity as well as particle sizes on leaching kinetics are investigated with the model. Predicted and measured uranyl leaching kinetics in Zr-MOF particles under batch experiments are compared. The results demonstrate the model’s capability for exploring the mechanisms of leaching and provide guidance for material design.

Research Organization:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1827305

Report Number(s):: PNNL-SA-163765

Journal Information:: Computational Materials Science, Vol. 201

Country of Publication:: United States

Language:: English

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