Molecular Dynamics Simulation Study of the Effect of Ni, Fe, Cu on Cryolite Molten Salt System 78% Na3AlF6-9.5%AlF3-5.0%CaF2-7.5%-Al2O3
| Autor: | Jing Zeng, Han Bing He, Yu Si Wang, Ze Xiang Luo |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Mechanical Engineering Coordination number 02 engineering and technology Conductivity 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Cryolite 0104 chemical sciences Molecular dynamics chemistry.chemical_compound chemistry Chemical engineering Mechanics of Materials General Materials Science Molten salt 0210 nano-technology |
| Zdroj: | Materials Science Forum. 1026:39-48 |
| ISSN: | 1662-9752 |
| DOI: | 10.4028/www.scientific.net/msf.1026.39 |
| Popis: | The effect of different additives Ni, Fe, Cu on the structure and properties of electrolyte system 78% Na3AlF6- -9.5%AlF3-5.0%CaF2-7.5%Al2O3 at 1200K and 1.01Mpa was studied by molecular dynamics method. The radial distribution function, coordination number, diffusion coefficient, conductivity, and viscosity of the system were discussed in detail. The results demonstrated that the order of the self-diffusion coefficient of ions in the electrolyte system is: Na+ > F- > O2- > Ca2+ >Al3+. The addition of Ni and Fe connected the free aluminum composite ion groups in the system through fluorine bridges, which enhanced the interaction between Al3+ and Al3+. The addition of Cu weakened the interaction between Al3 + and Al3+ and the F-. The interaction between Al3+ and Na+, [AlF7]4- ionic groups might appeared in the melt system. After adding NiO, Fe2O3, and Cu, the electrical conductivity of the system increased, and the viscosity decreased. The research work revealed the influence of Ni, Fe, Cu on the ion existence form, mobility, inter-ion interaction and diffusion mechanism of cryolite molten salt system, which has important guiding significance for aluminum electrolysis production. |
| Databáze: | OpenAIRE |
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