Interplay between structure and transport properties of molten salt mixtures of ZnCl2-NaCl-KCl: A molecular dynamics study

Venkateswara Rao Manga, Nichlas Swinteck, Stefan Bringuier, Pierre Lucas, Pierre A Deymier, Krishna Muralidharan

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Molten mixtures of network-forming covalently bonded ZnCl2 and network-modifying ionically bonded NaCl and KCl salts are investigated as high-temperature heat transfer fluids for concentrating solar power plants. Specifically, using molecular dynamics simulations, the interplay between the extent of the network structure, composition, and the transport properties (viscosity, thermal conductivity, and diffusion) of ZnCl2-NaCl-KCl molten salts is characterized. The Stokes-Einstein/Eyring relationship is found to break down in these network-forming liquids at high concentrations of ZnCl2 (>63 mol. %), while the Eyring relationship is seen with increasing KCl concentration. Further, the network modification due to the addition of K ions leads to formation of non-bridging terminal Cl ions, which in turn lead to a positive temperature dependence of thermal conductivity in these melts. This new understanding of transport in these ternary liquids enables the identification of appropriate concentrations of the network formers and network modifiers to design heat transfer fluids with desired transport properties for concentrating solar power plants.

Original languageEnglish (US)
Article number094501
JournalThe Journal of Chemical Physics
Volume144
Issue number9
DOIs
StatePublished - 2016

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Solar power plants
molten salts
Transport properties
Molecular dynamics
Molten materials
Thermal conductivity
Salts
transport properties
Ions
molecular dynamics
Heat transfer
Thermal diffusion
Fluids
Liquids
Viscosity
concentrating
Temperature
power plants
Computer simulation
Chemical analysis

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Interplay between structure and transport properties of molten salt mixtures of ZnCl2-NaCl-KCl : A molecular dynamics study. / Manga, Venkateswara Rao; Swinteck, Nichlas; Bringuier, Stefan; Lucas, Pierre; Deymier, Pierre A; Muralidharan, Krishna.

In: The Journal of Chemical Physics, Vol. 144, No. 9, 094501, 2016.

Research output: Contribution to journalArticle

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