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arXiv · 2202.03537

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

Rajni Chahal·Shubhojit Banerjee·Stephen Lam
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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.

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Rajni Chahal, Shubhojit Banerjee, Stephen Lam. 2022-02-07. Short to Intermediate-range Structure , Transport , and Thermophysical Properties of LiF-NaF-ZrF4 Molten Salts. https://doi.org/10.3389/fphy.2022.830468

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