Molecular dynamics simulation for microscope insight of water evaporation on a heated magnesium surface

► The liquid film position of H2O-Mg model and vapour phase can be estimated based on non-equilibrium molecular dynamics (NEMD); and the liquid and vapour interface should be found after 1.2 nm in height. ► For the polar molecules of H2O, the hydrogen bond can affect the evaporation process. ► Water (H2O) is incompatible with magnesium (Mg) alloy.