Galamba N, Nieto de Castro C A, Ely James F
Departamento de Química e Bioquímica e Centro de Ciências Moleculares e Materiais, Faculdade de Ciências da Universidade de Lisboa, 1749-016 Lisboa, Portugal.
J Chem Phys. 2007 May 28;126(20):204511. doi: 10.1063/1.2734965.
The thermal conductivity of molten NaCl and KCl was calculated through the Evans-Gillan nonequilibrium molecular dynamics (NEMD) algorithm and Green-Kubo equilibrium molecular dynamics (EMD) simulations. The EMD simulations were performed for a "binary" ionic mixture and the NEMD simulations assumed a pure system for reasons discussed in this work. The cross thermoelectric coefficient obtained from Green-Kubo EMD simulations is discussed in terms of the homogeneous thermoelectric power or Seebeck coefficient of these materials. The thermal conductivity obtained from NEMD simulations is found to be in very good agreement with that obtained through Green-Kubo EMD simulations for a binary ionic mixture. This result points to a possible cancellation between the neglected "partial enthalpy" contribution to the heat flux associated with the interdiffusion of one species through the other and that part of the thermal conductivity related to the coupled fluxes of charge and heat in "binary" ionic mixtures.
通过埃文斯 - 吉兰非平衡分子动力学（NEMD）算法和格林 - 库博平衡分子动力学（EMD）模拟计算了熔融氯化钠和氯化钾的热导率。由于本文讨论的原因，对“二元”离子混合物进行了EMD模拟，而NEMD模拟假设为纯系统。根据这些材料的均匀热电势或塞贝克系数，讨论了从格林 - 库博EMD模拟获得的交叉热电系数。发现从NEMD模拟获得的热导率与通过格林 - 库博EMD模拟获得的二元离子混合物的热导率非常吻合。该结果表明，在一种物质通过另一种物质的互扩散相关的热通量中被忽略的“部分焓”贡献与“二元”离子混合物中与电荷和热的耦合通量相关的热导率部分之间可能存在抵消。
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