In this work, the partial molar enthalpy was calculated from EMD simulations in two steps. First, the residual molar enthalpy of the binary mixture h res was calculated for ten different mole fractions in the isobaric-isothermal (NpT ) ensemble over the composition range x 1 = 0.5 ± 0.05 mol mol -1 . Subsequently, an appropriate function h = f (x 1 ) was fitted by a least squares optimization to the simulation data to generate an expression for the molar enthalpy h = h res + h id .