Computational Study of the Physical Properties of a High Temperature Molten Salt Mixture of FLiNaK and CeF3

In this work, we study the diffusion characteristics and structure of molten salt FLiNaK with dissolved CeF3 in operating temperature range molten-salt reactor. The dependence self-diffusion coefficients ions that make up mixture is represented good accuracy as a linear dependence, except for case Ce ions. As rule, Li F are more mobile than Na K significantly so slow coordination numbers their increase upon dissolution were determined based on calculation partial radial distribution functions. detailed melt studied construction Voronoi polyhedra. obtained topological indicate predominantly tetrahedral type over bulk system. Rotational symmetry 5th order prevails subsystems, symmetries 3rd 4th orders prevail respectively. simulation results can be used to search actinide, which replaced by cerium real experiments.