Computational and Experimental Analysis of Structural and Thermophysical Properties of LiX-KX(X=Chloride, Iodide, or Bromide) Molten Salts

Journal Article · Fri Jan 30 00:00:00 EST 2026 · Journal of Computational Chemistry

DOI:https://doi.org/10.1016/j.commatsci.2025.114349· OSTI ID:3014398

Malakkal, Linu ^[1]; Rodriguez Laguna, Rocio ^[1]; French, Jarin C ^[1]; Swisher, Mathew M ^[1]; Beeler, Benjamin W ^[1]; Holmbeck, Gregory Peter ^[1]; Gakhar, Ruchi ^[1]

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1. Idaho National Laboratory

Molten salts containing lithium (Li) and potassium (K) halides, including chlorides (Cl), bromides (Br), and iodides (I), are pivotal in advanced technological applications including nuclear reactor technologies, thermal batteries, and industrial pyrochemical processes. Despite their significance, the availability of the temperature-dependent structural and thermophysical properties of these molten salts remain scarce. This study addresses this knowledge gap by predicting and measuring the key properties such as coordination number, radial distribution function, density, heat capacity, and volumetric thermal expansion of molten LiI-KI, LiBr-KBr and LiCl-KCl eutectic mixtures. Utilizing ab initio molecular dynamics (AIMD) simulations, we predict these properties of LiX-KX (X=Br,I, Cl) across various temperatures, with chlorides as a benchmark. Experimental measurements using Archimedes methods and Differential Scanning Calorimetry validate the densities and heat capacities of these molten salts. Our comprehensive analysis of the structural and thermophysical properties provides critical insights into the behavior of these molten salts at various temperatures, enhancing the understanding necessary for their application in advanced technologies.

• Research Organization: Idaho National Laboratory (INL), Idaho Falls, ID (United States)
• Sponsoring Organization: USDOE Office of Nuclear Energy (NE)
• Grant/Contract Number: AC07-05ID14517
• OSTI ID: 3014398
• Report Number(s): INL/JOU-25-86493
• Journal Information: Journal of Computational Chemistry, Journal Name: Journal of Computational Chemistry Journal Issue: 1 Vol. 262
• Country of Publication: United States
• Language: English

Related Subjects

36 - MATERIALS SCIENCE
74 - ATOMIC AND MOLECULAR PHYSICS
Abinitio Molecular Dynamics Simulations
Molten Salt
Thermophysical properties