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.

Mechanism and Kinetics of the Phase Formation and Dissolution of NaWO on a Pt Electrode in a NaWO-WO Melt.

A comprehensive study concerning the phase formation mechanism and growth/dissolution kinetics of sodium tungsten bronze crystals during the electrolysis of a 0.8NaWO-0.2WO melt was carried out.

Molecular Dynamics and Experimental Study of the Effect of CeF and NdF Additives on the Physical Properties of FLiNaK.

The paper presents the results, which are consistent within 2%, obtained both in the simulation of molecular dynamics and in the experiment on the study of the kinetic properties of molten FLiNaK with addition of lanthanide fluorides. The parameters of the Born-Huggins-Meier potential for the interaction of CeF or NdF with FLiNaK components are first calculated using the ab initio approach. The enthalpy of the system with dissolved CeF or NdF calculated in the model increases by ∼4.

Rhenium Electrodeposition and Its Electrochemical Behavior in Molten KF-KBF-BO-KReO.

The electrochemical behavior of rhenium ions in the molten KF-KBF-BO salt was systematically studied, and pure metallic rhenium was obtained at the cathode. The processes of rhenium ions reduction and diffusion in molten KF-KBF-BO were determined using cyclic voltammetry, stationary galvanostatic and polarization curves analyses. The values of diffusion coefficients were 3.