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

@article{Galamba2004ThermalCO,
  title={Thermal conductivity of molten alkali halides from equilibrium molecular dynamics simulations.},
  author={Nuno Galamba and Carlos A. Nieto de Castro and James F. Ely},
  journal={The Journal of chemical physics},
  year={2004},
  volume={120 18},
  pages={
          8676-82
        }
}
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… 
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Equilibrium and nonequilibrium molecular dynamics simulations of the thermal conductivity of molten alkali halides.
TLDR
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, which 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.
Thermal conductivity of molten alkali halides: Temperature and density dependence.
TLDR
The thermal conductivities of a series of molten alkali halides have been evaluated by using molecular dynamics simulation within the framework of Fumi-Tosi potential models and it is concluded that the thermal conductivity is a function of m(-1/2)(N/V)(2/3), where m is the geometric mean of ionic mass between anion and cation and N/V is the number density.
Thermal conductivity of molten alkali halides: The phenomenology and molecular dynamic simulations
Thermal Conductivity of Alkali Metal Chlorides: Calculation with Molecular Dynamics Method
Abstract The classical molecular dynamics method was used to calculate the thermal conductivity of molten salts MCl (M = Li, Na, K, Rb, Cs) in the temperature range of two hundred degrees above the…
Thermal conductivity in molten alkali halides: composition dependence in mixtures of (Na–K)Cl
The thermal conductivities of molten (Na–K)Cl systems have been evaluated using equilibrium molecular dynamics simulation within the framework of Fumi–Tosi potential models. An expression for the…
Molecular dynamics simulations of the thermodynamic properties and local structures on molten alkali carbonate Na2CO3
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The thermal conductivity of UO2+x has been investigated by an equilibrium molecular dynamics (EMD) simulation up to 2000 K using the Born–Mayer–Huggins interatomic potential with the partially ionic…
Physical properties of high-temperature solid alkali chlorides by molecular dynamics simulation using a recent EIM interatomic potential
Thermophysical properties of phase change material NaCl and KCl were calculated using molecular dynamics (MD) simulations and a recent EIM interatomic potential. Density, thermal expansion…
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Molecular dynamics simulations of the local structures and transport coefficients of molten alkali chlorides.
TLDR
Systematic results from molecular dynamics simulations of molten alkali chlorides (ACl) serials are presented in detail and show that the Tosi-Fumi potential predicts positive temperature dependences for self-diffusion coefficients and ionic conductivity, and negative temperaturedependences for both viscosity and thermal conductivity of molten ACls.
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