Molecular dynamics simulation of the thermodynamic and transport properties of the molten salt fast reactor fuel LiF–ThF4

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.