Computational Study of the Physical Properties of a High Temperature Molten Salt Mixture of FLiNaK and CeF<sub>3</sub>
In this work, we study the diffusion characteristics and structure of the molten salt FLiNaK with dissolved CeF<sub>3</sub> in the operating temperature range of the molten-salt reactor. The temperature dependence of the self-diffusion coefficients of the ions that make up the salt mixtu...
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MDPI AG
2023-01-01
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| Series: | Applied Sciences |
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| Online Access: | https://www.mdpi.com/2076-3417/13/2/1085 |
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| author | Alexander Galashev |
| author_facet | Alexander Galashev |
| author_sort | Alexander Galashev |
| collection | DOAJ |
| description | In this work, we study the diffusion characteristics and structure of the molten salt FLiNaK with dissolved CeF<sub>3</sub> in the operating temperature range of the molten-salt reactor. The temperature dependence of the self-diffusion coefficients of the ions that make up the salt mixture is represented with good accuracy as a linear dependence, except for the case of self-diffusion of Ce ions. As a rule, Li and F ions are more mobile than Na and K ions and significantly more so than slow Ce ions. The coordination numbers and their increase upon dissolution of CeF<sub>3</sub> in FLiNaK were determined based on the calculation of partial radial distribution functions. The detailed structure of the melt is studied based on the construction of Voronoi polyhedra. The obtained topological characteristics indicate a predominantly tetrahedral type of distribution of Ce ions over the bulk of the system. Rotational symmetry of the 5th order prevails in the structure of the Li and F subsystems, and symmetries of the 3rd and 4th orders prevail in the Na and K subsystems, respectively. The simulation results can be used to search for actinide, which can be replaced by cerium in real experiments. |
| first_indexed | 2024-03-09T13:41:00Z |
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| id | doaj.art-18cd130784524ed8967220c6bdc6c655 |
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| language | English |
| last_indexed | 2024-03-09T13:41:00Z |
| publishDate | 2023-01-01 |
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| spelling | doaj.art-18cd130784524ed8967220c6bdc6c6552023-11-30T21:06:00ZengMDPI AGApplied Sciences2076-34172023-01-01132108510.3390/app13021085Computational Study of the Physical Properties of a High Temperature Molten Salt Mixture of FLiNaK and CeF<sub>3</sub>Alexander Galashev0Institute of High Temperature Electrochemistry, Ural Branch, Russian Academy of Sciences Academicheskaya Str., 20, Ekaterinburg 620990, RussiaIn this work, we study the diffusion characteristics and structure of the molten salt FLiNaK with dissolved CeF<sub>3</sub> in the operating temperature range of the molten-salt reactor. The temperature dependence of the self-diffusion coefficients of the ions that make up the salt mixture is represented with good accuracy as a linear dependence, except for the case of self-diffusion of Ce ions. As a rule, Li and F ions are more mobile than Na and K ions and significantly more so than slow Ce ions. The coordination numbers and their increase upon dissolution of CeF<sub>3</sub> in FLiNaK were determined based on the calculation of partial radial distribution functions. The detailed structure of the melt is studied based on the construction of Voronoi polyhedra. The obtained topological characteristics indicate a predominantly tetrahedral type of distribution of Ce ions over the bulk of the system. Rotational symmetry of the 5th order prevails in the structure of the Li and F subsystems, and symmetries of the 3rd and 4th orders prevail in the Na and K subsystems, respectively. The simulation results can be used to search for actinide, which can be replaced by cerium in real experiments.https://www.mdpi.com/2076-3417/13/2/1085diffusionions molecular dynamicsmolten salt FLiNaK+CeF<sub>3</sub>structureVoronoi polyhedra |
| spellingShingle | Alexander Galashev Computational Study of the Physical Properties of a High Temperature Molten Salt Mixture of FLiNaK and CeF<sub>3</sub> Applied Sciences diffusion ions molecular dynamics molten salt FLiNaK+CeF<sub>3</sub> structure Voronoi polyhedra |
| title | Computational Study of the Physical Properties of a High Temperature Molten Salt Mixture of FLiNaK and CeF<sub>3</sub> |
| title_full | Computational Study of the Physical Properties of a High Temperature Molten Salt Mixture of FLiNaK and CeF<sub>3</sub> |
| title_fullStr | Computational Study of the Physical Properties of a High Temperature Molten Salt Mixture of FLiNaK and CeF<sub>3</sub> |
| title_full_unstemmed | Computational Study of the Physical Properties of a High Temperature Molten Salt Mixture of FLiNaK and CeF<sub>3</sub> |
| title_short | Computational Study of the Physical Properties of a High Temperature Molten Salt Mixture of FLiNaK and CeF<sub>3</sub> |
| title_sort | computational study of the physical properties of a high temperature molten salt mixture of flinak and cef sub 3 sub |
| topic | diffusion ions molecular dynamics molten salt FLiNaK+CeF<sub>3</sub> structure Voronoi polyhedra |
| url | https://www.mdpi.com/2076-3417/13/2/1085 |
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