Constant-potential molecular dynamics simulations of molten salt double layers for FLiBe and FLiNaK.

We report the results of constant-potential molecular dynamics simulations of the double layer interface between molten 2LiF-BeF (FLiBe) and 23LiF-6NaF-21KF (FLiNaK) fluoride mixtures and idealized solid electrodes. Employing methods similar to those used in studies of chloride double layers, we compute the structure and differential capacitance of molten fluoride electric double layers as a function of applied voltage. The role of molten salt structure is probed through comparisons between FLiBe and FLiNaK, which serve as models for strong and weak associate-forming salts, respectively.