Development of Neural Network Potentials for Studying Chemical Behaviors of La/Nd Ions in Molten LiCl-KCl-CsCl in Combination with Raman Spectroscopy.

The chemistry of molten salts has attracted great research interest owing to their wide applications in diverse fields. In the pyrochemical reprocessing of spent nuclear fuel or molten salt nuclear reactors, lanthanide elements as the principal fission products bring about changes in the composition and properties of molten salts. Herein, we report a comprehensive study on the coordination chemistry of the representative trivalent lanthanide ions (La/Nd) in LiCl-KCl-CsCl using a multiscale strategy combining Raman spectroscopy, deep learning, and large-scale molecular dynamics (MD) simulations.