Abstract

The classical molecular dynamics method was used to calculate the thermal conductivity of molten salts MCl (M = Li, Na, K, Rb, Cs) in the temperature range of two hundred degrees above the melting temperatures. The simulated system had 4000 nonequivalent ions (2000 metal and chlorine ions each) with periodic boundary conditions. The Born–Mayer potential with the Coulomb term was used in the simulation. It is shown that the thermal conductivity of alkali metal chlorides decreases with an increase in the cation number in line Li⁺ → Na⁺ → K⁺ → Rb⁺ → Cs⁺. Moreover, the thermal conductivity for all melts weakly depends on temperature.

中文翻译：

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碱金属氯化物的导热系数：分子动力学方法的计算

摘要

经典的分子动力学方法用于计算熔融盐MCl（M = Li，Na，K，Rb，Cs）在高于熔融温度200度的温度范围内的热导率。该模拟系统具有4000个非等价离子（每个2000个金属和氯离子），具有周期性边界条件。模拟中使用了带有库仑项的Born-Mayer势。结果表明，随着Li ⁺ →Na ⁺ →K ⁺ →Rb ⁺ →Cs ⁺线中阳离子数的增加，碱金属氯化物的导热系数降低。而且，所有熔体的热导率都很少取决于温度。