If it is not specified otherwise, the average temperature in the profile fit region V fit was identified as the temperature of the NEMD simulations, that is, T = T (z)| V fit . The average values from profiles agree very well with the corresponding global mean temperature obtained from all molecules in the entire NEMD simulation volume (Figure ). Similarly, the mean mole fraction of component 1 in the profile fit region of the NEMD simulations x 1 (z)| V fit was close to the globally imposed value of x 1 = 0.5 mol mol -1 (Figure ).