Inherent structure analysis reveals origin of breakdown of Stokes-Einstein relation in aqueous binary mixtures (2001.09321v1)

Abstract: We show by inherent structure (IS) analysis that the sharp composition dependent breakdown of the Stokes-Einstein relation correlates surprisingly well with an equally sharp non-monotonic variation in the average inherent structure (IS) energy of these mixtures. Further IS analysis reveals the existence of a unique ground state, stabilized by the optimum number of H-bonds at this composition. The surprisingly sharp turnaround behaviour observed in the effective hydrodynamic radius can be traced back to the formation of low energy equilibrium structures at specific compositions.