标题： 熔盐的导热系数和热扩散率：分子动力学模拟和基本界限的见解 显示英文标题

标题： Thermal conductivity and thermal diffusivity of molten salts: insights from molecular dynamics simulations and fundamental bounds

摘要： 我们使用大量的分子动力学模拟来计算两种常见的熔融盐，LiF 和 KCl 的热导率和热扩散率。 我们的分析包括总热导率和涉及质量流的本征导率，这些质量流是通过实验测量的。 后者与实验数据有很好的一致性。 我们还计算了它们的关键热力学性质，如定压和定容比热。 随后，我们将结果与以基本物理常数表示的热扩散率下限进行比较。 利用这种比较以及对液体中热力学和输运性质的最新理论见解，我们根据原子动力学和声子激发来解释热性质。 我们最终发现，熔融盐的热扩散率接近其运动粘度。 显示英文摘要

摘要： We use extensive molecular dynamics simulations to calculate thermal conductivity and thermal diffusivity in two common molten salts, LiF and KCl. Our analysis includes the total thermal conductivity and intrinsic conductivity involving mass currents measured experimentally. The latter shows good agreement with the experimental data. We also calculate their key thermodynamic properties such as constant-pressure and constant-volume specific heats. We subsequently compare the results to the lower bound for thermal diffusivity expressed in terms of fundamental physical constants. Using this comparison and recent theoretical insights into thermodynamic and transport properties in liquids, we interpret thermal properties on the basis of atomistic dynamics and phonon excitations. We finally find that thermal diffusivity of molten salts is close to their kinematic viscosity.