Structural and transport properties of the molten salt NaCl-KCl-UCl3 using the polarizable ion model

Abstract

Molecular dynamics simulations are a powerful tool for predicting the properties of molten salts at conditions sometimes challenging to achieve experimentally. Here, they are applied within the framework of the polarizable ion model (PIM) for the investigation of the NaCl-KCl-UCl3 molten salt at two different compositions and for a temperature range between 1000 and 1400 K. This allowed us to understand the impact of sodium and potassium ions on the structure of the solvation shell of uranium ions, as well as predicting their density, viscosity, self-diffusion coefficients and heat capacity at different conditions.