The structure of molten FLiNaK

Benjamin A. Frandsen; Stella D. Nickerson; Austin D. Clark; Andrew Solano; Raju Baral; Johnny Williams; Jörg Neuefeind; Matthew Memmott

doi:10.1016/j.jnucmat.2020.152219

The structure of molten FLiNaK

Benjamin A. Frandsen, Stella D. Nickerson, Austin D. Clark, Andrew Solano, Raju Baral, Johnny Williams, Jörg Neuefeind, Matthew Memmott

Research output: Contribution to journal › Article › peer-review

46 Scopus citations

Abstract

The structure of the molten salt (LiF)_0.465(NaF)_0.115(KF)_0.42 (FLiNaK), a potential coolant for molten salt nuclear reactors, has been studied by ab initio molecular dynamics simulations and neutron total scattering experiments. We find that the salt retains well-defined short-range structural correlations out to approximately 9 Å at typical reactor operating temperatures. The experimentally determined pair distribution function can be described with quantitative accuracy by the molecular dynamics simulations. These results indicate that the essential ionic interactions are properly captured by the simulations, providing a launching point for future studies of FLiNaK and other molten salts for nuclear reactor applications.

Original language	English
Article number	152219
Journal	Journal of Nuclear Materials
Volume	537
DOIs	https://doi.org/10.1016/j.jnucmat.2020.152219
State	Published - Aug 15 2020

Funding

This research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. BAF and RB gratefully acknowledge support from the College of Physical and Mathematical Sciences at Brigham Young University (BYU). SDN, ADC, and AS acknowledge support from the U.S. Department of Energy, Office of Nuclear Energy, Nuclear Energy University Program under Project 19–17413, CID: DE-NE0008870. This research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. BAF and RB gratefully acknowledge support from the College of Physical and Mathematical Sciences at Brigham Young University (BYU) . SDN , ADC , and AS acknowledge support from the U.S. Department of Energy , Office of Nuclear Energy , Nuclear Energy University Program under Project 19–17413 , CID: DE-NE0008870 . Notice: This manuscript has been coauthored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ).

Keywords

FLiNaK
Molecular dynamics
Molten salt reactor
Pair distribution function
Total scattering

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10.1016/j.jnucmat.2020.152219

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title = "The structure of molten FLiNaK",

abstract = "The structure of the molten salt (LiF)0.465(NaF)0.115(KF)0.42 (FLiNaK), a potential coolant for molten salt nuclear reactors, has been studied by ab initio molecular dynamics simulations and neutron total scattering experiments. We find that the salt retains well-defined short-range structural correlations out to approximately 9 {\AA} at typical reactor operating temperatures. The experimentally determined pair distribution function can be described with quantitative accuracy by the molecular dynamics simulations. These results indicate that the essential ionic interactions are properly captured by the simulations, providing a launching point for future studies of FLiNaK and other molten salts for nuclear reactor applications.",

keywords = "FLiNaK, Molecular dynamics, Molten salt reactor, Pair distribution function, Total scattering",

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AU - Frandsen, Benjamin A.

AU - Nickerson, Stella D.

AU - Clark, Austin D.

AU - Solano, Andrew

AU - Baral, Raju

AU - Williams, Johnny

AU - Neuefeind, Jörg

AU - Memmott, Matthew

PY - 2020/8/15

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N2 - The structure of the molten salt (LiF)0.465(NaF)0.115(KF)0.42 (FLiNaK), a potential coolant for molten salt nuclear reactors, has been studied by ab initio molecular dynamics simulations and neutron total scattering experiments. We find that the salt retains well-defined short-range structural correlations out to approximately 9 Å at typical reactor operating temperatures. The experimentally determined pair distribution function can be described with quantitative accuracy by the molecular dynamics simulations. These results indicate that the essential ionic interactions are properly captured by the simulations, providing a launching point for future studies of FLiNaK and other molten salts for nuclear reactor applications.

AB - The structure of the molten salt (LiF)0.465(NaF)0.115(KF)0.42 (FLiNaK), a potential coolant for molten salt nuclear reactors, has been studied by ab initio molecular dynamics simulations and neutron total scattering experiments. We find that the salt retains well-defined short-range structural correlations out to approximately 9 Å at typical reactor operating temperatures. The experimentally determined pair distribution function can be described with quantitative accuracy by the molecular dynamics simulations. These results indicate that the essential ionic interactions are properly captured by the simulations, providing a launching point for future studies of FLiNaK and other molten salts for nuclear reactor applications.

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The structure of molten FLiNaK

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