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Molten fluoride is considered as an attractive heat transfer and storage medium in advanced energy utilization facilities, but it is short of the necessary thermal and transport properties at high temperature. In this paper, the thermal and transport properties of the binary LiF-KF mixtures at 1073-1473 K are obtained by classical molecular dynamics. The deviation of simulated thermal conductivity of binary LiF-KF at 1073 K from experimental value is less than 19%. Moreover, the deviation of simulated viscosity of pure LiF at different temperatures from experimental value is around 10 %. It is indicated that reverse non-equilibrium molecular dynamics (RNEMD) is acceptable for describing fluoride salts. An exponential correlation is established between molar fraction of LiF and thermal conductivity at different temperatures. Furthermore, the macroscopic thermal and transport properties correlated with local structure are analyzed, especially the dependence of local structure on temperature and composition of LiF is discussed deeply. With temperature increasing, ion clusters are considered to be formed and overall structure become loose, which leads to reductions in density, thermal conductivity and viscosity. An increase in composition of LiF results in higher specific heat capacity, thermal conductivity and viscosity, which is related to the reduction of Li-Li bond length and the enhancement of interactions between F-. The comparison of properties enhancement of different compositions is completed through the analysis of the synergy coefficient of macroscopic properties. This work provides the basic data for the accurate design of hightemperature heat transfer system.
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JOURNAL OF MOLECULAR LIQUIDS
ISSN: 0167-7322
Year: 2024
Volume: 410
6 . 0 0 0
JCR@2022
Cited Count:
SCOPUS Cited Count: 1
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 15
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