The Van Hove self-correlation function of water confined in a silica pore is calculated from molecular dynamics trajectories upon supercooling. At long time in the a relaxation region we found that the behaviour of the real space time dependent correlators can be decomposed into a very slow, almost frozen, dynamics due to the bound water close to the substrate and a faster dynamics of the free water which resides far from the confining surface. For free water we confirm the evidence of an approach to a cross-over mode coupling transition, previously found in Q space. In the short time region we found that the two dynamical regimes are superimposed and cannot be distinguished. This shows that the interplay between the slower and the faster dynamics emerges in going from early times to the a relaxation region, where a layer analysis of the dynamical properties can be performed.

Gallo, P., Rovere, M. (2003). Double dynamical regime of confined water. JOURNAL OF PHYSICS. CONDENSED MATTER, 15(10), 1521-1529 [10.1088/0953-8984/15/10/302].

Double dynamical regime of confined water

P. GALLO;ROVERE, Mauro
2003-01-01

Abstract

The Van Hove self-correlation function of water confined in a silica pore is calculated from molecular dynamics trajectories upon supercooling. At long time in the a relaxation region we found that the behaviour of the real space time dependent correlators can be decomposed into a very slow, almost frozen, dynamics due to the bound water close to the substrate and a faster dynamics of the free water which resides far from the confining surface. For free water we confirm the evidence of an approach to a cross-over mode coupling transition, previously found in Q space. In the short time region we found that the two dynamical regimes are superimposed and cannot be distinguished. This shows that the interplay between the slower and the faster dynamics emerges in going from early times to the a relaxation region, where a layer analysis of the dynamical properties can be performed.
2003
Gallo, P., Rovere, M. (2003). Double dynamical regime of confined water. JOURNAL OF PHYSICS. CONDENSED MATTER, 15(10), 1521-1529 [10.1088/0953-8984/15/10/302].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11590/135488
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