Ab-initio molecular dynamics study on thermal property of NaCl–CaCl2 molten salt for high-temperature heat transfer and storage

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Zhenzhou Rong
  • Gechuanqi Pan
  • Jianfeng Lu
  • Shule Liu
  • Jing Ding
  • Weilong Wang

Detail(s)

Original languageEnglish
Pages (from-to)579-588
Journal / PublicationRenewable Energy
Volume163
Online published6 Sep 2020
Publication statusPublished - Jan 2021
Externally publishedYes

Abstract

NaCl–CaCl2 molten salt is considered as a promising high-temperature heat transfer and storage fluid for advanced nuclear power plants and concentrating solar power plants in the field of renewable energy utilization. However, the comprehensive physical properties and their microscopic mechanisms for the molten NaCl–CaCl2 are failed to be measured accurately due to the extremely measuring condition. In this work, the ab-initio molecular dynamics simulation is used to investigate its microstructures and thermophysical properties for entire operating temperatures. It reveals that ion clusters are formed in terms of three for face-sharing, two for edge-sharing, and one for corner-sharing Cl ions between the coordination shells of two neighboring cations. The coordination numbers of Na+-Cl- and Ca2+-Cl- ion pairs decrease from 5.88 to 6.46 at 783 K to 5.33 and 6.02 at 1173 K respectively. Meanwhile, the reliable and meaningful values of densities, ion self-diffusion coefficients, viscosities, and thermal conductivities were evaluated from 783 to 1173 K. It suggests that the distances and interactions between ions pairs determine thermodynamic properties directly. The ab-initio molecular dynamics simulation is proved to be an effective way to obtain the essential data for the designs of heat transfer and thermal energy storage systems in practical applications.

Research Area(s)

  • Ab-initio molecular dynamics, Microstructures, NaCl–CaCl2 molten salt, Thermophysical properties

Citation Format(s)

Ab-initio molecular dynamics study on thermal property of NaCl–CaCl2 molten salt for high-temperature heat transfer and storage. / Rong, Zhenzhou; Pan, Gechuanqi; Lu, Jianfeng et al.

In: Renewable Energy, Vol. 163, 01.2021, p. 579-588.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review