Abstract Scope |
Eutectic LiCl-KCl molten salt is used in molten salt reactors as the primary coolant due to its high thermal capacity and solubility of fission products. Its thermophysical properties are important parameters for engineering applications of molten salts but may be significantly influenced by metal solute from corrosion of metallic structural materials or fission products such as lanthanides. Here we applied a combination of quantum mechanics molecular dynamics (QM-MD) and deep machine learning force field (DP-FF) molecular dynamics simulations to investigate the structure and thermophysical properties of LiCl-KCl eutectic as well as the influence of dissolved transition metal chlorocomplexes (NiCl2 and CrCl3), as well as lanthanides (Sm, Eu, Ce). We find that the dissolution of Ni, Cr, and lanthanides in the LiCl-KCl system forms the local tetrahedral(NiCl4)2-, octahedral(CrCl6)3-, and octahedral(LnCl3)3- chlorocomplexes, respectively, which do not have a significant impact on the overall liquid salt structures, as well as the thermodynamic properties. |