Molecular Dynamics Simulations of Metal Electrode/Molten LiCl-KCl-UCl₃ Mixtures Interface

The structural and dynamical properties of the interface between metal electrode/molten LiCl-KCl-UCl3 mixtures were studied through constant charge molecular dynamics simulation. We observed a layered structure of the metal electrode/molten LiCl-KCl-UCl3 mixtures interface composed by multiple layers of anions and cations. The distribution of U3+ at the interface was ordered, and the increase of electrode charges promoted this ordered interfacial distribution. The differential capacitance curve was a flattened and bell-like shape with the maximum at a negative surface charge due to the characteristic adsorption of cations. Moreover, the interfacial dynamical properties were described qualitatively, and an additional barrier to the diffusion along z-direction caused by layered distribution was found to explain the limitation of diffusion in z-direction at the interface.