Slow Dynamics of Water Molecules in Supercooled States

Gallo, Paola; Sciortino, Francesco; Tartaglia, P.; Sh, Chen

doi:10.1103/physrevlett.76.2730

Cited by 301 publications

(317 citation statements)

References 24 publications

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“…This type of behavior is characteristic of mildly supercooled water 26 and of vacancy migration in some ionic crystals. 27 Most room-temperature organic ionic liquids are barely above their melting point; in most cases, they also display glass transitions at about room temperature.…”

Section: Resultsmentioning

confidence: 99%

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Computer Simulation of a “Green Chemistry” Room-Temperature Ionic Solvent

2002

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In the interests of making chemistry more environmentally friendly, room-temperature ionic liquids are currently being investigated as alternative solvents in industry and academia. In this paper, we present molecular dynamics simulations of 1-buthyl-3 methylimidazolium hexafluorophosphate ([bmim][PF 6 ]). We compute radial distribution functions, average density, and mean-square displacements for the individual ions. With this information, diffusion coefficients are calculated and conductivities are estimated using the Nernst-Einstein relation. The time history of the mean-square displacement of the ions appears to indicate that the system exhibits complex dynamics with at least two different time scales for diffusion. We model this behavior using a generalized Langevin approach. Results compare well with experimental data reported in the literature.

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Section: Resultsmentioning

confidence: 99%

“…In fact, if we plot time in a logarithmic scale, see Figure 3, the plots look very similar to those of supercooled water reported by Gallo and co-workers. 26 Overlayed in Figure 2 6 ], respectively. These results are comparable to those reported by Noda and co-workers from their NMR measurements on slightly different compounds.…”

Section: Resultsmentioning

confidence: 99%

Computer Simulation of a “Green Chemistry” Room-Temperature Ionic Solvent

2002

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“…iii) Finally, let us observe that the viscoelastic-based explanation of the dynamics of the density fluctuations is actually considered the proper approach in many liquids [39] and it has been substantiated by rigorous theories as the Mode Coupling Theory [40] (a theory that, via MD, has been proved to work properly also in liquid water [41]). In other words, as the dynamic of liquid water shows the same phenomenology of that of many other liquids, why, in water, should one look for a different explanation?…”

Section: Discussionmentioning

confidence: 99%

High-frequency longitudinal and transverse dynamics in water

et al. 2005

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High-resolution, inelastic x-ray scattering measurements of the dynamic structure factor S(Q, ω) of liquid water have been performed for wave vectors Q between 4 and 30 nm −1 in distinctly different thermodynamic conditions (T= 263 -420 K ; at, or close to, ambient pressure and at P = 2 kbar). In agreement with previous inelastic x-ray and neutron studies, the presence of two inelastic contributions (one dispersing with Q and the other almost non-dispersive) is confirmed.The study of their temperature-and Q-dependence provides strong support for a dynamics of liquid water controlled by the structural relaxation process. A viscoelastic analysis of the Q-dispersing mode, associated with the longitudinal dynamics, reveals that the sound velocity undergoes the complete transition from the adiabatic sound velocity (c 0 ) (viscous limit) to the infinite frequency sound velocity (c ∞ ) (elastic limit). On decreasing Q, as the transition regime is approached from the elastic side, we observe a decrease of the intensity of the second, weakly dispersing feature, which completely disappears when the viscous regime is reached. These findings unambiguously identify the second excitation to be a signature of the transverse dynamics with a longitudinal symmetry component, which becomes visible in the S(Q, ω) as soon as the purely viscous regime is left.

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“…None-the-less these ISF could not be fitted to the same formula used for bulk supercooled water [9],…”

Section: Slow Dynamics Of Water Confined In Vycormentioning

confidence: 99%

“…Molecular dynamics (MD) can be a suitable tool for exploring the approach of water to vitrification. In recent years MD simulation of Simple Point Charge/ Extended SPC/E [8] water model potential in the supercooled phase found a kinetic glass transition at a critical temperature T C , as defined in the Mode Coupling Theory (MCT), which is T C ∼ T S [9], where T S is the singular temperature of water [10], which is T S = 228K or, for SPC/E, 49 degrees below the temperature of maximum density. In many experimental studies [5] on confined or interfacial water a slowing down of the dynamics of the liquid with respect to the bulk water has been found with inelastic neutron scattering and NMR spectroscopy .…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics study of the glass transition in confined water

Gallo

Rovere

2000

J. Phys. IV France

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Abstract. A molecular dynamics simulation of SPC/E water confined in a Silica pore is presented. The pore has been constructed to reproduce the average properties of a pore of Vycor glass. Due to the confinement and to the presence of a strong hydrophilic surface, the dynamic behaviour of the liquid appears to be strongly dependent on the hydration level. The approach to the glass transition of confined water is investigated on lowering hydration and on supercooling in the framework of Mode Coupling Theories.At higher hydrations two quite distinct subsets of water molecules are detectable. Those belonging to the first layer close to the substrate suffer a severe slowing down, while the remaining ones display a scenario typical of supercooled liquids approaching the kinetic glass transition.

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Slow Dynamics of Water Molecules in Supercooled States

Cited by 301 publications

References 24 publications

Computer Simulation of a “Green Chemistry” Room-Temperature Ionic Solvent

Computer Simulation of a “Green Chemistry” Room-Temperature Ionic Solvent

High-frequency longitudinal and transverse dynamics in water

Molecular dynamics study of the glass transition in confined water

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