Classical Molecular Dynamics Study of Layer-by-Layer Melting in Li_xK_yCl Salt

Additional Funding Sources

This work was supported by National Science Foundation under Award No. 2051090 entitled “REU Site: Advanced Manufacturing for a Sustainable Energy Future.” This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant No. ACI-1548562, using Bridges-2 supercomputer at Pittsburgh Supercomputing Center under the project entitled “Atomistic Simulation and Modeling Startup,” allocation number CHE220011.

Abstract

Eutectic molten salts have desirable features for nuclear applications such as pyroprocessing spent nuclear fuels [1-3], molten salt nuclear reactors as a fuel salt, and/or a coolant [4]. A key feature of eutectic salt mixtures is their ability to melt at lower temperatures than their individual components, thus allowing lower operating temperature and improving safety for nuclear energy applications. Exploration of properties of molten salts is an active area of research to support both processing of spent nuclear fuel and adoption of molten salt reactor concepts by industry. We simulate by classical molecular dynamics the melting of LixKyCl salt compositions. Our results are consistent with the eutectic melting point and show the layer-by-layer melting of the salt from the free surface into the bulk.

  1. S.D. HERRMANN, B.R. WESTPHAL, S.X LI, and H. ZHAO, “Parametric Study of Used Nuclear Oxide Fuel Constituent Dissolution in Molten LiCl-KCl-UCl3”, Nuclear Technology, 208, 5, 871, (2022).
  2. K. SRIDHARAN, S. MARTIN, M. MOHAMMADIAN, J. SAGER, T. ALLEN, and M. SIMPSON “Thermal Properties of LiCl-KCl Molten Salt for Nuclear Waste Separation”, Transactions of the American Nuclear Society, 106, 1, 1240, (2012).
  3. D.G. LOVERING, Molten Salt Technology, Chapter 1, Plenum Press, New York, (1982).
  4. J. BUSBY, D. CRAWFORD, P. DEMKOWICZ, M. FARMER, J. GEHIN, S. HAYES, P. HILDEBRANDT, R. HORN, P. HOSEMANN, J. KACHER, S. KALININ, M. LI, S. MALOY, E. MARQUIS, K. MCCLELLAN, M. MEYER, A. NELSON, C. PARISH, D. PETTI, P. RAMUHALLI, S. SHAM, B. SPENCER, A. STACK, K. TERRANI, G. WAS, B. WIRTH, R. WRIGHT, Y. YANG, G. YODER, and Y. ZHANG, “Future Nuclear Energy Factual Status Document”, 1616167, USDOE Office of Science, (2017).

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Classical Molecular Dynamics Study of Layer-by-Layer Melting in Li_xK_yCl Salt

Eutectic molten salts have desirable features for nuclear applications such as pyroprocessing spent nuclear fuels [1-3], molten salt nuclear reactors as a fuel salt, and/or a coolant [4]. A key feature of eutectic salt mixtures is their ability to melt at lower temperatures than their individual components, thus allowing lower operating temperature and improving safety for nuclear energy applications. Exploration of properties of molten salts is an active area of research to support both processing of spent nuclear fuel and adoption of molten salt reactor concepts by industry. We simulate by classical molecular dynamics the melting of LixKyCl salt compositions. Our results are consistent with the eutectic melting point and show the layer-by-layer melting of the salt from the free surface into the bulk.

  1. S.D. HERRMANN, B.R. WESTPHAL, S.X LI, and H. ZHAO, “Parametric Study of Used Nuclear Oxide Fuel Constituent Dissolution in Molten LiCl-KCl-UCl3”, Nuclear Technology, 208, 5, 871, (2022).
  2. K. SRIDHARAN, S. MARTIN, M. MOHAMMADIAN, J. SAGER, T. ALLEN, and M. SIMPSON “Thermal Properties of LiCl-KCl Molten Salt for Nuclear Waste Separation”, Transactions of the American Nuclear Society, 106, 1, 1240, (2012).
  3. D.G. LOVERING, Molten Salt Technology, Chapter 1, Plenum Press, New York, (1982).
  4. J. BUSBY, D. CRAWFORD, P. DEMKOWICZ, M. FARMER, J. GEHIN, S. HAYES, P. HILDEBRANDT, R. HORN, P. HOSEMANN, J. KACHER, S. KALININ, M. LI, S. MALOY, E. MARQUIS, K. MCCLELLAN, M. MEYER, A. NELSON, C. PARISH, D. PETTI, P. RAMUHALLI, S. SHAM, B. SPENCER, A. STACK, K. TERRANI, G. WAS, B. WIRTH, R. WRIGHT, Y. YANG, G. YODER, and Y. ZHANG, “Future Nuclear Energy Factual Status Document”, 1616167, USDOE Office of Science, (2017).