Ab initio molecular dynamics assessment of thermodynamic and transport properties in (K,Li)Cl and (K, Na)Cl molten salt mixtures

Manh Thuong Nguyen, Vassiliki Alexandra Glezakou, Jason Lonergan, Bruce McNamara, Patricia D. Paviet, Roger Rousseau

Research output: Contribution to journalArticlepeer-review

Abstract

Molten salt mixtures are integral part of highly important technological applications such as nuclear reactors. However, due to inherent difficulties associated with experiment at high temperatures and the intrinsic complexity of liquid-phase multi-component systems, understanding their properties at a molecular level remains a challenge. Here, we report on an ab initio molecular dynamics investigation on structural, electronic, transport, and thermal properties of two common molten salt mixtures, (K, Li)Cl and (K,Na)Cl, at five different compositions and three temperatures. Most of the properties were found to depend on both composition and temperature. While properties, like atomic charges, show additive behaviors, other properties, such as electrical conductivity, show considerable deviations from additivity. We shall show that the mixing of the molten salt mixtures is mainly driven by entropy, and that the KCl and LiCl mix better than KCl and NaCl. Our computational results are in general consistent with available experimental data. Comparison with available theoretical data is also provided.

Original languageEnglish
Article number115262
JournalJournal of Molecular Liquids
Volume326
DOIs
Publication statusPublished - Mar 15 2021

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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