Computing the solubility of argon and xenon in molten sodium chloride and potassium chloride salts

Strickling, Cole; Zhang, Yong; Maginn, Edward J.

doi:10.1016/j.fluid.2024.114216

Computing the solubility of argon and xenon in molten sodium chloride and potassium chloride salts

Journal Article · Fri Aug 30 00:00:00 EDT 2024 · Fluid Phase Equilibria

DOI:https://doi.org/10.1016/j.fluid.2024.114216· OSTI ID:2439097

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University of Notre Dame, IN (United States); University of Notre Dame
University of Notre Dame, IN (United States)

Molten salt reactors (MSRs) offer significant advancements in nuclear reactor safety and efficiency by operating at higher temperatures and lower pressures compared to traditional reactors. A critical aspect of MSR operation involves understanding the solubility of fission byproducts, particularly noble gases, in the molten salts used. This study employs molecular dynamics (MD) simulations to compute Henry’s law constants and enthalpies of solvation for argon and xenon in molten sodium chloride (NaCl) and potassium chloride (KCl). We developed a new pairwise potential for the noble gas and salt interactions based on first principles calculations. We then used this potential to calculate Henry’s law constants of the two gases in the molten salts, which were modeled using both a rigid ion model (RIM) and a polarizable ion model (PIM). The solubility calculations, performed using the Widom insertion method, show qualitative agreement with limited experimental data, highlighting the temperature dependence and greater solubility of both gases in KCl compared to NaCl. Additionally, free volume analysis elucidated the role of available space within the molten salts in governing solubility trends. Our findings suggest that PIM trajectories provide more reliable predictions for noble gas solubility than RIM due to their accurate density representation. Furthermore, these results enhance understanding of gas solubility in MSR environments, and the methods can be readily extended to other systems.

View Accepted Manuscript (DOE)

Research Organization:: University of Notre Dame, IN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012704

OSTI ID:: 2439097

Journal Information:: Fluid Phase Equilibria, Journal Name: Fluid Phase Equilibria Vol. 587; ISSN 0378-3812

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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