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Entropy 2017, 19(4), 185;

Slow Dynamics and Structure of Supercooled Water in Confinement

Dipartimento di Matematica e Fisica, Università Roma Tre, Roma 00146, Italy
Author to whom correspondence should be addressed.
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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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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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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