Constant-potential molecular dynamics simulations of molten salt double layers for FLiBe and FLiNaK
| العنوان: | Constant-potential molecular dynamics simulations of molten salt double layers for FLiBe and FLiNaK |
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| المؤلفون: | Luke Langford, Nicholas Winner, Andrea Hwang, Haley Williams, Lorenzo Vergari, Raluca O. Scarlat, Mark Asta |
| المصدر: | The Journal of Chemical Physics. 157:094705 |
| بيانات النشر: | AIP Publishing, 2022. |
| سنة النشر: | 2022 |
| مصطلحات موضوعية: | General Physics and Astronomy, Physical and Theoretical Chemistry |
| الوصف: | 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. |
| تدمد: | 1089-7690 0021-9606 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::63c1ffb96017634eab25ca29640fb6fd https://doi.org/10.1063/5.0097697 |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi.dedup.....63c1ffb96017634eab25ca29640fb6fd |
| قاعدة البيانات: | OpenAIRE |
Find this article in full text from Scitation. | تدمد: | 10897690 00219606 |
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