Supercooled water and the kinetic glass transition

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

doi:10.1103/physreve.54.6331

Cited by 348 publications

(401 citation statements)

References 50 publications

Supporting

Mentioning

327

Contrasting

Order By: Relevance

“…N(0) is the same as in equation (5). We compute the local rotational relaxation time, τ R (z), by fitting a stretched exponential (Ae -(τ/τ R (z)) ) 53 to C 1 (τ) {z} , finding that the decay of C 1 (τ) {z} is well described by …”

Section: Resultsmentioning

confidence: 99%

Effect of Surface Polarity on the Structure and Dynamics of Water in Nanoscale Confinement

et al. 2009

View full text Add to dashboard Cite

We present a molecular dynamics simulation study of the structure and dynamics of water confined between silica surfaces using -cristobalite as a model template. We scale the surface Coulombic charges by means of a dimensionless number, k, ranging from 0 to 1, and thereby we can model systems ranging from hydrophobic apolar to hydrophilic, respectively. Both rotational and translational dynamics exhibit a nonmonotonic dependence on k characterized by a maximum in the in-plane diffusion coefficient, D || , at values between 0.6 and 0.8, and a minimum in the rotational relaxation time, τ R , at k ) 0.6. The slow dynamics observed in the proximity of the hydrophobic apolar surface are a consequence of -cristobalite templating an ice-like water layer. The fully hydrophilic surfaces (k ) 1.0), on the other hand, result in slow interfacial dynamics due to the presence of dense but disordered water that forms strong hydrogen bonds with surface silanol groups. Confinement also induces decoupling between translational and rotational dynamics, as evidenced by the fact that τ R attains values similar to that of the bulk, while D || is always lower than in the bulk. The decoupling is characterized by a more drastic reduction in the translational dynamics of water compared to rotational relaxation.

show abstract

Section: Resultsmentioning

confidence: 99%

Effect of Surface Polarity on the Structure and Dynamics of Water in Nanoscale Confinement

et al. 2009

View full text Add to dashboard Cite

show abstract

“…If this is the case, then one would rather imaging that packing arrest line meets the T = 0 bond arrest line at a finite n, providing support to the possibility of a discontinuous cross-over. On the other end, it is important to recall the evidence presented in the literature of the possibility of interpreting the cross-over dynamics observed in more realistic models of tetrahedral forming liquids as the BKS model for silica [30,37] and the SPC/E model for water [39,40,41,42] in term of ideal mode-coupling theory. While a MCT comparison is impracticable for the present model, due to the nonsphericity of the interaction potential, the cited results for BKS and SPC/E support the possibility that, at least the cross-over from packing to bonding can be captured by a unique theoretical approach.…”

Section: Discussionmentioning

confidence: 99%

Slow dynamics in a primitive tetrahedral network model

Michele

Tartaglia

Sciortino

2006

The Journal of Chemical Physics

View full text Add to dashboard Cite

We report extensive Monte Carlo and event-driven molecular dynamics simulations of the fluid and liquid phase of a primitive model for silica recently introduced by Ford, Auerbach and Monson [J. Chem. Phys. 17, 8415 (2004)]. We evaluate the iso-diffusivity lines in the temperature-density plane to provide an indication of the shape of the glass transition line. Except for large densities, arrest is driven by the onset of the tetrahedral bonding pattern and the resulting dynamics is strong in the Angell's classification scheme. We compare structural and dynamic properties with corresponding results of two recently studied primitive models of network forming liquids -a primitive model for water and a angular-constraint free model of four-coordinated particles -to pin down the role of the geometric constraints associated to the bonding. Eventually we discuss the similarities between "glass" formation in network forming liquids and "gel" formation in colloidal dispersions of patchy particles.

show abstract

“…[3][4][5][6] At such subnanometer scale and in the dynamic range of the ␤-relaxation where the glass-forming units are moving within a "cage" formed by their immediate neighbors, [7][8][9][10] polymer specific effects are seemingly not directly involved. Notwithstanding, even at these very short spatial dimensions indirect effects such as the modification of local packing characteristics due to the applied intramolecular potentials in polymeric models, 4 or even correlation of motion within the cage 11,12 should properly be taken into account.…”

Section: Introductionmentioning

confidence: 99%

Local polymer dynamics under strong connectivity constraints: The dendrimer case

Karatasos

Lyulin

2006

The Journal of Chemical Physics

View full text Add to dashboard Cite

The characteristics of local motion are explored by molecular dynamics simulations in a series of AB 2 -type dendrimer melts. Systems of generations 3-5 were simulated in a wide temperature range, allowing the assessment of effects associated with molecular size, proximity to the detected glasslike transitions, and the strong connectivity constraints imposed by the dendritic topology. Investigation of the mechanisms involved in local motion at short temporal and spatial scales revealed the connection between the non-Gaussian nature of monomer displacements to ␣-relaxation and the caging/decaging process under different degrees of confinement. In the latter mechanism, two characteristic localization lengths were identified: at the low temperature limit spatial localization was realized within approximately 10% of the nearest neighbor distance while at temperatures higher than the glass transition, the existence of an analogous length scale is ascribed to the geometric constraints due to the dense connectivity pattern. As the results from this study are discussed in comparison to the behavior observed in linear polymers and supercooled liquids, new insight is provided on the universal/specific mechanisms involved in local dynamics of different glass-forming systems.

show abstract

Supercooled water and the kinetic glass transition

Cited by 348 publications

References 50 publications

Effect of Surface Polarity on the Structure and Dynamics of Water in Nanoscale Confinement

Effect of Surface Polarity on the Structure and Dynamics of Water in Nanoscale Confinement

Slow dynamics in a primitive tetrahedral network model

Local polymer dynamics under strong connectivity constraints: The dendrimer case

Contact Info

Product

Resources

About