Structural and transport characteristics of UCl₃ in molten LiCl-KCl mixture: a molecular dynamics simulation study

Abstract

To obtain suitable data for the pyrometallurgical post-processing in the fusion-fission hybrid reactor, the structure and transport characteristics of molten LiCl-KCl mixture containing UCl₃ were studied by molecular dynamics simulation. The radial distribution functions, densities, and self-diffusion coefficients were investigated at various molar fractions of UCl₃. In the molten LiCl-KCl-UCl₃ salt mixture, the first peak for g _U-Cl(r) was located at 0.266 nm, which was slightly left-shifted than the X-ray diffraction data, i.e., 0.285 nm for pure molten UCl₃. The preexponential factors for U³⁺ decreased from 46.2×10⁻⁵ cm²/s to 32.2×10⁻⁵ cm²/s as the molar fraction of U³⁺ increased from 0.005 to 0.05.

Keywords

Molten salt / Uranium trichloride / Molecular dynamics simulation / Diffusion coefficient

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