Predicting thermophysical properties of molten salts in the MgCl2-NaCl-KCl-LiCl system with a shell-model potential

Jiang, Chao; Guo, Jicheng; Andersson, David; Schwen, Daniel; Benmore, Chris; Hoyt, Nathaniel; Spencer, Benjamin

doi:10.1016/j.molliq.2024.124854

Title: Predicting thermophysical properties of molten salts in the MgCl₂-NaCl-KCl-LiCl system with a shell-model potential

Journal Article · 28 April 2024 · Journal of Molecular Liquids

DOI: https://doi.org/10.1016/j.molliq.2024.124854 · OSTI ID:2349483

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^[2]; Andersson, David ^[3];

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^[4]; Hoyt, Nathaniel ^[2];

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Idaho National Laboratory (INL), Idaho Falls, ID (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States)
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Ternary eutectic salts composed of MgCl₂, NaCl, and KCl, referred to as MNK salts, have recently emerged as promising candidates as high-temperature heat transfer fluids and thermal energy storage media. Here we performed classical molecular dynamics (MD) simulations to predict the densities, specific heat capacities, viscosities, and ionic self-diffusivities for MNK salts over a wide temperature range. The impact of LiCl additive on their thermophysical properties was also investigated. To capture the electronic polarization of Cl anions by neighboring cations, we developed a novel shell-model potential using the force-matching method and a dataset of ab initio calculated interatomic forces. Our extensive MD simulations predict structure and properties for pure salts and binary/ternary salt mixtures in the MgCl₂-NaCl-KCl-LiCl system in overall good agreement with available experimental and theoretical data, which corroborates the accuracy and reliability of our developed potential.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); Idaho National Laboratory (INL), Idaho Falls, ID (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Nuclear Energy (NE); USDOE Office of Nuclear Energy (NE), Nuclear Energy Advanced Modeling and Simulation (NEAMS)

Grant/Contract Number:: 89233218CNA000001; AC02-06CH11357; AC07-05ID14517

OSTI ID:: 2349483

Report Number(s):: INL/JOU--23-75585-Revision-0

Journal Information:: Journal of Molecular Liquids, Journal Name: Journal of Molecular Liquids Vol. 403; ISSN 0167-7322

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Predicting thermophysical properties of molten salts in the MgCl2-NaCl-KCl-LiCl system with a shell-model potential

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Title: Predicting thermophysical properties of molten salts in the MgCl₂-NaCl-KCl-LiCl system with a shell-model potential