BIBLIOS

Document type
Journal articles

Document subtype
Full paper

Title
Thermal conductivity of molten alkali halides from equilibrium molecular dynamics simulations

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

Summary
The thermal conductivity of molten sodium chloride and potassium chloride has been computed through equilibrium molecular dynamics Green–Kubo simulations in the microcanonical ensemble (N,V,E). In order to access the temperature dependence of the thermal conductivity coefficient of these materials, the simulations were performed at five different state points. The form of the microscopic energy flux for ionic systems whose Coulombic interactions are calculated through the Ewald method is discussed in detail and an efficient formula is used by analogy with the methods used to evaluate the stress tensor in Coulombic systems. The results show that the Born–Mayer–Huggins–Tosi–Fumi potential predicts a weak negative temperature dependence for the thermal conductivity of NaCl and KCl. The simulation results are in agreement with part of the experimental data available in the literature with simulation values generally overpredicting the thermal conductivity by 10%–20%.


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/10.1063/1.1691735
URL - http://dx.doi.org/10.1063/1.1691735

Keywords
equilibrium molecular dynamics molten alkali halides molten salts thermal conductivity

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