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Thermal Conductivity of Molten Alkali Metal Fluorides (LiF, NaF, KF) and Their Mixtures.

Abstract : The thermal conductivities of molten alkali fluorides (LiF, NaF, and KF) and their mixtures (LiF-NaF, LiF-KF, and NaF-KF binaries and LiF-NaF-KF ternary) are predicted using molecular dynamics simulation with the Green-Kubo method. A polarizable ion model is used to describe the interionic interactions. All the systems except LiF-KF and LiF-NaF-KF mixtures follow a scaling law: it is proportionnal to mA-1/2(N/V)2/3, where mA is the arithmetic average of the ionic species masses in a given melt and N is the total number of ions included in the system volume V. In LiF-KF and LiF-NaF-KF mixtures a significant departure from the scaling law is observed. By examining separately the effects of the cation mass and size asymmetry in LiF-KF mixtures, we show that both of them account for half of the deviation. Finally, we observe that the temperature dependence of the thermal conductivity is very small in these molten fluorides.
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https://hal.sorbonne-universite.fr/hal-00968009
Contributor : Mathieu Salanne <>
Submitted on : Monday, March 31, 2014 - 12:38:48 PM
Last modification on : Saturday, September 26, 2020 - 11:44:10 PM

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Yoshiki Ishii, Keisuke Sato, Mathieu Salanne, Paul A Madden, Norikazu Ohtori. Thermal Conductivity of Molten Alkali Metal Fluorides (LiF, NaF, KF) and Their Mixtures.. Journal of Physical Chemistry B, American Chemical Society, 2014, 118 (12), pp.3385-91. ⟨10.1021/jp411781n⟩. ⟨hal-00968009⟩

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