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The fragile to strong dynamic crossover transition in confined water: molecular dynamics results

Paola Gallo 1Mauro Rovere 1Sow-Hsin Chen 2

1. Physics Department, University Roma Tre, Via della vasca navale 84, Roma 00146, Italy
2. Massachusetts Institute of Technology (MIT), Cambridge, MA 02139, United States

Abstract

Molecular dynamics simulations of supercooled water confined in a silica nanopore of MCM-41 type have been performed down to T=200 K. We find evidence of a fragile-to-strong dynamic crossover transition at a temperature T=220 K, close to the experimental finding. This crossover has been localized by looking at the diffusion coefficient behavior that shows a crossover point from a non-Arrhenius to an Arrhenius behavior. We also analyze the glassy behavior of the mean square displacement and of the self intermediate scattering function upon crossing the dynamic crossover. We discuss the results on the framework of a physical picture of a fragile high density liquid that evolves to a strong low density liquid upon approaching the glass transition temperature.

 

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Related papers

Presentation: Oral at E-MRS Fall Meeting 2008, Symposium G, by Paola Gallo
See On-line Journal of E-MRS Fall Meeting 2008

Submitted: 2008-05-16 14:37
Revised:   2009-06-07 00:48