BIBLIOS

Document type
Journal articles

Document subtype
Full paper

Title
Equilibrium and nonequilibrium molecular dynamics simulations of the thermal conductivity of molten alkali halides

Participants in the publication
N. Galamba (Author)
Dep. Química e Bioquímica
CQB
BioISI
C. A. Nieto de Castro (Author)
Dep. Química e Bioquímica
CQE
James F. Ely (Author)

Summary
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.


Institution
FACULDADE DE CIÊNCIAS DA UNIVERSIDADE DE LISBOA

Where published
The Journal of Chemical Physics

Publication Identifiers

Publisher
AIP Publishing



Document Identifiers
DOI - https://doi.org/10.1063/1.2734965
URL - http://dx.doi.org/10.1063/1.2734965

Keywords
Non-equilibrium molecular dynamics NEMD molten salts NaCl KCl EMD Green-Kubo equilibrium molecular dynamics

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