Diffusion Behaviors of CaCl2-NaCl Molten Salt under an Electric Field: A Deep Potential Molecular Dynamics Simulation.

Abstract

CaCl2-NaCl molten salt is one of the widely used electrolytes, and the effect of the electric field on it needs to be considered in the environment of manufacturing metals and alloys as well as in battery applications. To be closer to the state of the CaCl2-NaCl molten salt system in practical applications, this study uses the training-based deep potential, combined with the ionic structure, to analyze the electric field effects on the drift velocity, ionic mobility, ion diffusion, and viscosity of the CaCl2-NaCl system by molecular dynamics simulations. It is shown that the electric field has a stronger effect on the ion diffusion behavior parallel to the direction of the electric field in the CaCl2-NaCl molten salt system. Due to the looser coordinate structure of Na+, the interaction force between Na-Cl is small compared with that between Ca-Cl. Na+ is easily driven and more sensitive to the electric field, whose drift velocity, ionic mobility, and diffusion coefficient are larger than those of the other two ions, with an order of Na+ > Cl- > Ca2+. All ionic drift velocities increase linearly as electric field intensity increases and the ionic mobilities tend to be constant. The diffusion coefficient parallel to the direction of the electric field exponentially increases and the viscosity tends to exponentially decrease with the increase in the electric field intensity. This work is important for accurately predicting the properties and performance of molten salts and their improvement for applications such as solar thermal energy conversion.