论文标题
固有的结构分析揭示了二元混合物中Stokes-Einstein关系的崩溃的起源
Inherent structure analysis reveals origin of breakdown of Stokes-Einstein relation in aqueous binary mixtures
论文作者
论文摘要
我们通过固有结构（IS）分析显示，Stokes-Einstein关系的尖锐组成依赖性分解与这些混合物的平均固有结构（IS）的平均固有结构（IS）的同样尖锐的非单调变化非常相关。进一步的分析揭示了存在独特的基态，该基态在该组合物处的最佳h键数稳定。在有效的水动力半径中观察到的令人惊讶的尖锐周转行为可以追溯到特定组成处的低能平衡结构的形成。
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.
