Cross thermotransport in liquid mixtures by nonequilibrium molecular dynamics

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Abstract
We performed a nonequilibrium molecular-dynamics (MD) study of thermodiffusive cross coupling in an argon-krypton liquid mixture, near the krypton’s triple point. We carried out nonequilibrium MD simulations, employing the MacGowan-Evans algorithm and subtraction technique with two sets of values for the external fields, to locate the onset of the nonlinear region. We also checked consistency with our equilibrium Green-Kubo calculations. Our results are in reasonably good agreement with previous MD computations and show that nonequilibrium and Green-Kubo methods have comparable efficiency, both yielding the same values for the cross phenomenological coefficients, as in the direct transport case.