Thermotransport coefficients of a classical binary ionic mixture by non-equilibrium molecular dynamics

Abstract

The authors present a non-equilibrium molecular dynamics (NEMD) computation of both direct and cross thermotransport coefficients of a strong coupled binary mixture of positive charges in a negative neutralising background (binary ionic mixture) in the special case in which the charge and mass ratios of the mobile species are the same. They use a modified version of the MacGowan-Evans NEMD algorithm. They find that the direct coefficients qualitatively agree with the predictions of the one-fluid approximation. The authors show that the cross properties depend mainly on the relative interaction energy of the two different species in the mixture, while the range of interaction gives a small correction.