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; Muralidharan, Krishna

doi:10.1063/1.4942588

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

Journal Article · Tue Mar 01 00:00:00 EST 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4942588· OSTI ID:1470074

Manga, Venkateswara Rao ^[1]; Swinteck, Nichlas ^[2]; Bringuier, Stefan ^[2]; Lucas, Pierre ^[2]; Deymier, Pierre ^[2]; Muralidharan, Krishna ^[2]

Univ. of Arizona, Tucson, AZ (United States). Dept. of Materials Science and Engineering; Univ. of Arizona, Tucson (United States)
Univ. of Arizona, Tucson, AZ (United States). Dept. of Materials Science and Engineering

In this paper, 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. Finally, 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.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Arizona, Tucson, AZ (United States)

Sponsoring Organization:: USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Solar Energy Technologies Office (EE-4S)

Grant/Contract Number:: EE0005942

OSTI ID:: 1470074

Alternate ID(s):: OSTI ID: 1239855

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 9 Vol. 144; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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The origin of the conductivity maximum in molten salts. III. Zinc halides Aravindakshan, Nikhil P.; Johnson, Keith E.; East, Allan L. L. The Journal of Chemical Physics, Vol. 151, Issue 3 https://doi.org/10.1063/1.5109138	journal	July 2019
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Related Subjects

14 SOLAR ENERGY
36 MATERIALS SCIENCE
Eyring equation
associated liquids
chemical elements
concentrated solar power
molecular dynamics
phonons
thermal conductivity
thermodynamic properties
thermodynamic states and processes
transport properties