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Updated: Jul 14, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Equilibrium and nonequilibrium molecular dynamics simulations of the thermal conductivity of molten alkali halides
N Galamba1, C A Nieto de Castro, James F Ely
1Departamento de Química e Bioquímica e Centro de Ciências Moleculares e Materiais, Faculdade de Ciências da Universidade de Lisboa, 1749-016 Lisboa, Portugal.
Abstract:
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.
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