| Abstract Scope |
The structure and kinetic properties of metal/molten-salt interfaces play an important role in determining dissolution processes and electrochemical mechanisms underlying molten-salt corrosion. Understanding these interfaces at the atomic scale is critical for predicting corrosion behavior in advanced nuclear reactor applications employing salt coolants and fuels. We present molecular dynamics simulations of metal/molten-salt interfaces employing constant-potential methods to investigate electric double layer formation, and the kinetic properties. We review polarizable ion force-field models capture the role of strongly and weakly associating salt structures in governing interfacial screening mechanisms. We further present results employing the latent-Ewald-summation approach, which accurately captures long-range electrostatic contributions to interatomic interactions alongside short-ranged machine-learning potential methods that encode chemical interactions. Results are presented for interfacial ion density profiles, screening lengths, dynamic properties, and differential capacitances as functions of applied electrode potential, revealing how salt chemistry and ion association govern double-layer behavior. |