Thermal conductivity of a binary-liquid mixture studied by molecular dynamics with use of Lennard-Jones potentials.

Abstract

The argon-krypton mixture is studied by equilibrium molecular dynamics (MD) using Lennard-Jones potentials for the molecular interaction. The thermal conductivity \ensuremath{\lambda} of the mixture has been determined via the Green-Kubo integrals. By analysis of the partial terms we found that the thermal conductivity of the mixture is well accessible by MD calculations, as the awkward partial cross-correlation function, which contains the partial enthalpies of the components, is negligibly small in comparison with the dominating autocorrelation function. Experimental data for \ensuremath{\lambda} of Ar-Kr mixtures are lacking. So we compared with nonequilibrium MD results and with values predicted by an approximate expression derived by Bearman using the thermal conductivities of the pure components. Satisfactory agreement was achieved in both cases.