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

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4942588· OSTI ID:1470074
 [1];  [1];  [1];  [1];  [1];  [1]
  1. Univ. of Arizona, Tucson, AZ (United States). Dept. of Materials Science and Engineering
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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.

Research Organization:
Univ. of Arizona, Tucson, AZ (United States)
Sponsoring Organization:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office
Grant/Contract Number:
EE0005942
OSTI ID:
1470074
Alternate ID(s):
OSTI ID: 1239855
Journal Information:
Journal of Chemical Physics, Vol. 144, Issue 9; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 26 works
Citation information provided by
Web of Science

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Cited By (3)

Ni, Cr, and Fe surfaces corroded by molten ZnCl 2 journal December 2019
The origin of the conductivity maximum in molten salts. III. Zinc halides journal July 2019
Ab initio molecular dynamics simulation of self-diffusion in Al–Si binary melts journal July 2018

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Related Subjects

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