Inherent structure analysis reveals origin of breakdown of Stokes-Einstein relation in aqueous binary mixtures

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.

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