The physicochemical properties of the CeF3 - FLiNaK molten mixture: an in silico study

D Zakiryanov, MOLECULAR SIMULATION, 49, 845-854 (2023).

DOI: 10.1080/08927022.2023.2193656

This study is devoted to the physicochemical properties of CeF3 - FLiNaK molten mixture with various CeF3 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 CeFn groupings is discussed in detail. To ensure the reliability of the results obtained, the pair potentials for the Ce3+-Ce3+ and Ce3+-F- pairs were carefully fitted through the two-stage algorithm consisting of ab initio energy calculation and fine stochastic optimization.

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