Thermal Conductivity of Molten Alkali Metal Fluorides (LiF, NaF, KF) and Their Mixtures
Thermal Conductivity of Molten Alkali Metal Fluorides (LiF, NaF, KF) and Their Mixtures
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熔融碱金属氟化物（LiF、NaF、KF）及其混合物的热导率
DOI：
10.1021/jp411781n
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发表时间：
2014
影响因子：
3.3
通讯作者：
and N. Ohtori
中科院分区：
文献类型：
--
作者：
Y. Ishii;K. Sato;M. Salanne;P. A. Madden;and N. Ohtori
采用Green-Kubo方法进行分子动力学模拟，预测了熔融碱式氟化物(LiF、NaF和KF)及其混合物(LiF-NaF、LiF-KF、NaF-KF二元体系和LiF-NaF-KF三元体系)的导热系数。可极化离子模型用于描述离子间相互作用。除LiF-KF和LiF-NaF-KF混合物外，其余体系均遵循标度律：比例TOMA-1/2(N/V)2/3，其中A是熔体中离子物种质量的算术平均值，N是体系体积V中包含的离子总数。在LiF-KF和LiF-NaF-KF混合物中，观察到明显偏离标度律。通过分别考察LiF-KF混合物中阳离子质量和尺寸不对称性的影响，我们发现这两个因素都解释了偏差的一半。最后，我们观察到这些熔融氟化物的导热系数与温度的关系很小。
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 tomA–1/2(N/V)2/3, wheremAis the arithmetic average of the ionic species masses in a given melt andNis the total number of ions included in the system volumeV. 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.