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This study is devoted to the physicochemical properties of CeF 3  – FLiNaK molten mixture with various CeF 3  concentrations. Density, local structure, mean ion pair lifetimes, heat capacity, self-diffusion coefficients and viscosity were calculated using the classical molecular dynamics method. Most of the properties were studied in the temperature range of 950–1200 K. Taking into consideration data obtained both in this study and in the previous  ab initio  simulations we quantitatively describe the local structure dynamics. Specifically, the stability of [CeF n ] groupings is discussed in detail. To ensure the reliability of the results obtained, the pair potentials for the Ce 3+ -Ce 3+  and Ce 3+ -F −  pairs were carefully fitted through the two-stage algorithm consisting of  ab initio  energy calculation and fine stochastic optimization.

The physicochemical properties of the CeF 3 – FLiNaK molten mixture: an in silico study