Testing thermal conductivity models with equilibrium molecular dynamics simulations of the one-component plasma

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

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 ...

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

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...

Thermal conductivity calculation of magnetite using molecular dynamics simulation

In the current research, thermal conductivity of magnetite (Fe3O4) has been calculated using molecular dynamic simulation. The rNEMD Molecular Dynamics Method provided in the LMMPS package is used for the simulation of the thermal conductivity. The effects of magnetite layer size and temperature on the thermal conductivity have been investigated. The numerical results have...

Thermal conductivity of solid argon from molecular dynamics simulations.

The thermal conductivity of solid argon in the classical limit has been calculated by equilibrium molecular dynamic simulations using the Green-Kubo formalism and a Lennard-Jones interatomic potential. Contrary to previous theoretical reports, we find that the computed thermal conductivities are in good agreement with experimental data. The computed values are also in agreement with the high-te...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations