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

Autor:	Luke Langford, Nicholas Winner, Andrea Hwang, Haley Williams, Lorenzo Vergari, Raluca O. Scarlat, Mark Asta
Rok vydání:	2022
Předmět:	General Physics and Astronomy Physical and Theoretical Chemistry
Zdroj:	The Journal of Chemical Physics. 157:094705
ISSN:	1089-7690 0021-9606
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::63c1ffb96017634eab25ca29640fb6fd https://doi.org/10.1063/5.0097697 Zobrazit plný text záznamu