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

ABSTRACT

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 [CeF_n] 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.

KEYWORDS:

• Molecular dynamics
• molten salt
• cerium fluoride
• FLiNaK

Disclosure statement

No potential conflict of interest was reported by the author(s).