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

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.

Automated summary

This study investigates the physicochemical properties of CeF3 - FLiNaK molten mixture with different CeF3 concentrations. Classical molecular dynamics method is used to calculate density, local structure, mean ion pair lifetimes, heat capacity, self-diffusion coefficients and viscosity. Most properties are studied in the temperature range of 950-1200 K. By combining data from this study and previous ab initio simulations, the dynamics of local structure are quantitatively described. The stability of [CeFn] groupings is discussed in detail. Pair potentials for Ce3+-Ce3+ and Ce3+-F- pairs are fitted with accuracy using a two-stage algorithm.