Structural and Transport Characteristics of UCl3 in Molten LiCl-KCl Mixture: a Molecular Dynamics Simulation Study

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 46.2x10(-5) cm(2)/s to 32.2x10(-5) cm(2)/s as the molar fraction of U3+ increased from 0.005 to 0.05.