Molecular Dynamics and Self‐Diffusion in Supercritical Water

The dynamics of the hindered molecular translations and librations and their dependence on temperature and density has been investigated for supercritical water in the range 630< T <780 K and 0.166<ϱ< 1.284 g/cm 3 in terms of velocity autocorrelation functions obtained from molecular dynamics simulations. Calculated self‐diffusion coefficients of supercritical water agree well with available experimental data and results of other simulations. The validity of the Stokes‐Einstein relation has been tested using the experimental data on viscosity of supercritical water.