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

TL;DR

This study uses ab-initio molecular dynamics to evaluate the structural, transport, and thermophysical properties of LiF-NaF-ZrF4 molten salts, crucial for their application in advanced nuclear reactors.

Contribution

It demonstrates the effectiveness of polarizable ion models in accurately predicting properties of multicomponent molten salts compared to experimental data.

Findings

Polarizable ion models accurately reproduce salt structure.

Transport and thermophysical properties align with experimental data.

Highlights importance of structure accuracy for property prediction.

Abstract

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.