Determination of the mass diffusion coefficient of H2O diluted in N2 using classical molecular dynamic simulation

In this work, the auto-correlation function of center of mass velocity has been used to deduce the mass diffusion coefficient (D) of water diluted in nitrogen using the Classical Molecular Dynamics Simulations (CMDS). The calculations have been performed at room temperature (296 K) for different mixtures of H2O in N2 and for 2.107 molecules from a five-sites potential.