EMD simulations for the calculation of the Soret coefficient are challenging and have to be performed with carefully chosen parameters. However, all relevant quantities for gaining a microscopic understanding of the heat and mass transfer processes can be calculated directly with EMD: the Fick and the thermal diffusion as well as the thermal conductivity or the degree of coupling q = L Q1 /(L 11 L QQ ) 0.5 . These quantities are listed in Table of the Supporting Information.