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 a 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 theWidom 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.

Camisasca, G., DE MARZIO, M., Rovere, M., Gallo, P. (2017). Slow Dynamics and Structure of Supercooled Water in Confinement. ENTROPY, 19(185) [10.3390/e19040185].

Slow Dynamics and Structure of Supercooled Water in Confinement

CAMISASCA, GAIA;DE MARZIO, MARGHERITA;ROVERE, Mauro;GALLO, PAOLA
2017-01-01

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 a 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 theWidom 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.
Camisasca, G., DE MARZIO, M., Rovere, M., Gallo, P. (2017). Slow Dynamics and Structure of Supercooled Water in Confinement. ENTROPY, 19(185) [10.3390/e19040185].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11590/318236
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