Soret coefficient for liquid Argon-Kripton mixtures via equilibrium and non-equilibrium molecular dynamics: a comparison with experiments

The Soret and the other transport coefficients, characterizing the heat and mass transport in binary mixtures, have been obtained by equilibrium and nonequilibrium molecular dynamics (EMD and NEMD, respectively). Two state points of the argon-krypton mixture are considered, for which experimental values of the Soret coefficient are available. To attempt a comparison between simulations and experiments the common enthalpy-diffusion-free expression for the heat flux has been chosen. The comparison of the simulations with the experiments shows a remarkable agreement, for all the several utilized EMD and NEMD techniques (dynamical and stationary). The techniques, used over 0.3 mus of total simulation time span, are slow convergent but have comparable performances