Equilibrium and nonequilibrium molecular dynamics simulations of the thermal conductivity of molten alkali halides
- 28 May 2007
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 126 (20), 204511
- https://doi.org/10.1063/1.2734965
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.Keywords
This publication has 23 references indexed in Scilit:
- Thermal conductivity of molten alkali halides from equilibrium molecular dynamics simulationsThe Journal of Chemical Physics, 2004
- Experimental determination of the thermal diffusivity of molten alkali halides by the forced Rayleigh scattering method. I. Molten LiCl, NaCl, KCl, RbCl, and CsClInternational Journal of Thermophysics, 1992
- A computer simulation study of transport coefficients in alkali halidesJournal of Physics: Condensed Matter, 1990
- Addendum to ‘‘Heat and matter transport in binary liquid mixtures’’Physical Review A, 1987
- Heat and matter transport in binary liquid mixturesPhysical Review A, 1986
- The calculation of thermal conductivities by perturbed molecular dynamics simulationJournal of Physics C: Solid State Physics, 1983
- Thermal Conductivity of a Strongly Coupled Hydrogen PlasmaPhysical Review Letters, 1982
- Transport phenomena in fluidsJournal of Macromolecular Science, Part B, 1969
- Time-Correlation Functions and Transport Coefficients in Statistical MechanicsAnnual Review of Physical Chemistry, 1965
- Zur Gittertheorie der IonenkristalleThe European Physical Journal A, 1932