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Slow Dynamics and Structure of Supercooled Water in Confinement

机译:限制条件下过冷水的慢动力学和结构

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摘要

We review our simulation results on properties of supercooled confined water. We consider two situations: water confined in a hydrophilic pore that mimics an MCM-41 environment and water at interface with a protein. The behavior upon cooling of the α relaxation of water in both environments is well interpreted in terms of the Mode Coupling Theory of glassy dynamics. Moreover, we find a crossover from a fragile to a strong regime. We relate this crossover to the crossing of the Widom line emanating from the liquid-liquid critical point, and in confinement we connect this crossover also to a crossover of the two body excess entropy of water upon cooling. Hydration water exhibits a second, distinctly slower relaxation caused by its dynamical coupling with the protein. The crossover upon cooling of this long relaxation is related to the protein dynamics.
机译:我们回顾了关于过冷承压水性能的仿真结果。我们考虑两种情况:封闭在模拟MCM-41环境的亲水性孔隙中的水和与蛋白质接触的水。根据玻璃动力学的模态耦合理论,可以很好地解释两种环境中水的α弛豫冷却后的行为。此外,我们发现从脆弱的政权过渡到强大的政权。我们将此分流线与从液-液临界点发出的Widom线的交点相关联,并且在限定范围内,我们还将此分流点与冷却时水的两体过量熵的分流点相连。水合水由于其与蛋白质的动态偶联而引起第二次明显慢得多的松弛。长时间松弛后的冷却交叉与蛋白质动力学有关。

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