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

L Langford and N Winner and A Hwang and H Williams and L Vergari and RO Scarlat and M Asta, JOURNAL OF CHEMICAL PHYSICS, 157, 094705 (2022).

DOI: 10.1063/5.0097697

We report the results of constant-potential molecular dynamics simulations of the double layer interface between molten 2LiF-BeF2 (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. In FLiBe, screening involves changes in Be-F-Be angles and alignment of the oligomers parallel to the electrode, while in FLiNaK, the electric field is screened mainly by rearrangement of individual ions, predominantly the polarizable potassium cation. (C) 2022 Author(s)

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