Investigation on the electric properties in molten quaternary systems by MD simulation
| Autor: | Ryuzo Takagi, Masahiko Matsumiya |
|---|---|
| Rok vydání: | 2003 |
| Předmět: |
Inorganic chemistry
Analytical chemistry FLiNaK Condensed Matter Physics Alkali metal Chloride Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials Metal chemistry.chemical_compound chemistry Electrical resistivity and conductivity visual_art Materials Chemistry visual_art.visual_art_medium medicine Physical and Theoretical Chemistry Molten salt Fluoride Spectroscopy Eutectic system medicine.drug |
| Zdroj: | Journal of Molecular Liquids. 102:143-172 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/s0167-7322(02)00059-4 |
| Popis: | For the pyrochemical reprocessing of spent metallic fuels in molten salt, it is of importance to estimate the enrichment degree of Cs. The molecular dynamics simulation has been carried out on molten quaternary systems (Li, Na, K, Cs)Cl at 625K and (Li, Na, K, Cs)F at 727K for the various compositions in order to investigate the electric properties, i.e., the electric conductivity, self-diffusion coefficient, self-exchange velocity and the relative differences in the internal cation mobilities of Cs in molten LiClNaClKCl eutectic mixtures and in the FLINAK melts. These results allow us to conclude that the electric conductivities, self-diffusion coefficients and self-exchange velocities of Li + , Na + , K + and Cs + with reference to Cl − and F − have almost similar tendencies for each composition. We found it possible to enrich at up to χ Cs = 0.38 in molten LiClNaClKCl eutectic as well as LiCl-KCl system and up to χ Cs = 0.42 in the FLINAK melts as well as in molten FLINA system. In addition, the sequence of the simulated electric conductivity in molten quaternary alkali chloride and fluoride systems was in a fair agreement with that of the current simulated self-exchange velocities and self-diffusion coefficients. |
| Databáze: | OpenAIRE |
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