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Entropy 2017, 19(4), 185; doi:10.3390/e19040185

Slow Dynamics and Structure of Supercooled Water in Confinement

Dipartimento di Matematica e Fisica, Università Roma Tre, Roma 00146, Italy
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Academic Editors: Kevin H. Knuth, Giancarlo Franzese, Ivan Latella and Miguel Rubi
Received: 22 November 2016 / Revised: 14 April 2017 / Accepted: 17 April 2017 / Published: 24 April 2017
(This article belongs to the Special Issue Nonequilibrium Phenomena in Confined Systems)
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Abstract

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. View Full-Text
Keywords: slow dynamics; supercooled; confined water; hydration water; MCM-41; proteins slow dynamics; supercooled; confined water; hydration water; MCM-41; proteins
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Camisasca, G.; De Marzio, M.; Rovere, M.; Gallo, P. Slow Dynamics and Structure of Supercooled Water in Confinement. Entropy 2017, 19, 185.

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