Molecular dynamics simulation of the thermodynamic and transport properties of the molten salt fast reactor fuel LiF–ThF4
| Autor: | Leslie Dewan, Linn W. Hobbs, Mathieu Salanne, Paul A. Madden, Christian Simon |
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| Rok vydání: | 2013 |
| Předmět: |
Nuclear and High Energy Physics
Chemistry Coordination number Thermodynamics 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Heat capacity 0104 chemical sciences Molecular dynamics Dipole Nuclear Energy and Engineering Polarizability Electrical resistivity and conductivity General Materials Science Molten salt 0210 nano-technology Eutectic system |
| Zdroj: | Journal of Nuclear Materials. 434:322-327 |
| ISSN: | 0022-3115 |
| Popis: | The local structure and transport properties of molten LiF-ThF4 at the eutectic composition have been studied at a range of temperatures, using molecular dynamics simulations that incorporate dipole polarization effects. This polarizable interaction potential was parameterized from first-principles calculations. We have calculated the density, self-diffusion coefficients, electrical conductivity, viscosity, and heat capacity at a range of temperatures from 850 K to 1273 K. We have also examined the changes in coordination number as a function of temperature. The simulation results were in good agreement with available experimental data, indicating that such simulations can fulfill a valuable role in augmenting existing experimental work. © 2012 Elsevier B.V. All rights reserved. |
| Databáze: | OpenAIRE |
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