Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 187, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2020.110055
Keywords
ZnCl2-NaCl-KCl; Machine learning potential; Thermophysical properties; Microstructures; Concentrated solar thermal power
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Funding
- Guangdong Innovative and Entrepreneurial Research Team Program [2016ZT06D211]
- National Natural Science Foundation of China [51961165101, MOST 108-2218-E-002-041-MY3]
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ZnCl2-NaCl-KCl ternary salts are promising thermal storage and heat transfer fluid materials for concentrated solar thermal power, with a machine learning potential developed and validated based on ab initio molecular dynamics calculations. The study documented the structural and thermophysical evolutions with temperature, highlighting the negative temperature dependence of thermal conductivity and reliable experimental values in the Vogel-Tamman-Fulcher form.
ZnCl2-NaCl-KCl ternary salts are promising thermal storage and heat transfer fluid materials with a freezing point below 250 degrees C, thermal stability up to 800 degrees C, and other favorable properties that fit the use in the next generation concentrated solar thermal power. This work for the first time developed a machine learning-based interatomic potential for ZnCl2-NaCl-KCl ternary salt (0.6:0.2:0.2 in mole fraction) on the basis of energies and forces estimated by ab initio molecular dynamics calculations. The proposed machine learning potential was validated with the obtained partial radial distribution functions and the coordination numbers with the AIMD. The structural and thermophysical evolutions with temperature over the entire operating temperature range were documented. Adding Na+ and K+ ions deteriorated the network by corner-sharing and edge-sharing ZnCl4 tetrahedra, and apparently affected self-diffusion coefficient, thermal conductivity, and viscosity of the melt. The calculated thermophysical properties agreed with experimental data. A negative temperature dependence of thermal conductivity was noted and discussed. Based on the experimental data, viscosity data by Li et al. and those of this work, yielded reliable experimental values in the Vogel-Tamman-Fulcher form.
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