Short to Intermediate-range Structure , Transport , and Thermophysical Properties of LiF-NaF-ZrF4 Molten Salts

LiF-NaF-ZrF4 multicomponent molten salts are identified as promising candidates for coolant salts in molten salt reactors and advanced high-temperature reactors. Herein, ab-initio molecular dynamics (AIMD) calculations were performed and compared with available experimental data to assess the ability of polarizable ion models (PIM) to reproduce short to intermediate-range structure, transport and thermophysical properties of the LiF-NaF-ZrF4 salt mixtures. This study signifies the importance of accurate salt structure generation for accurate prediction of transport and thermophysical properties of multicomponent molten salts. Keywords: Multicomponent Molten salts, Ab-initio molecular dynamics, Polarizable ion model, Fluorozirconate chains, Neoteric liquids simulation, Ionic liquids, Thermophysical properties, Diffusion coefficients.Comment: We have found a technical error in the name of the model that was used -- which we have called the "polarizable" model, when it was in fact the "rigid" model that was employed. As it is currently written, we believe that the paper would be misleading to the reade