What is it about?

A rigorous thermodynamic framework is derived to describe molten salt vapor liquid equilibria that correctly accounts for chemical reactions in the vapor phase. Using the example of molten NaCl, we show how to implement the framework using experimental or electronic structure ideal-gas values for the standard reaction Gibbs energies and atomistic residual chemical potential calculations in the liquid. We test several modern force fields for their predictive ability.

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Why is it important?

Knowledge of molten salt vapor-liquid equilibrium properties is important, due to their increased importance in energy storage applications in fields such as solar energy. Due to the very high temperatures involved, their experiment study is problematic. This study provides a theoretical tool for their prediction.


This is the first correct combined thermodynamic description and atomistic implementation of molten salt vapor-liquid equilibrium. It also corrects errors in a recent previous study of the problem. It paves the way for application to the study of the vapor-liquid equilibrium properties of ionic liquids and molten salt mixtures.

William R. Smith
University of Guelph

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This page is a summary of: Atomistic simulation framework for molten salt vapor–liquid equilibrium prediction and its application to NaCl, The Journal of Chemical Physics, April 2022, American Institute of Physics, DOI: 10.1063/5.0089455.
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