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Structure and dynamics of water confined in silica nanopores
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10.1063/1.3657408
/content/aip/journal/jcp/135/17/10.1063/1.3657408
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/17/10.1063/1.3657408

Figures

Image of FIG. 1.
FIG. 1.

Snapshot of the d = 40 Å silica pore filled with water. Yellow spheres represent Si atoms, red spheres O atoms, and white spheres H atoms.

Image of FIG. 2.
FIG. 2.

Density profiles of the centers-of-mass of water molecules vs. silica pore cross-sectional radius ρ.

Image of FIG. 3.
FIG. 3.

H-bond radial density profiles for water in a 40 Å pore and in bulk liquid at 300 K. For water in the nanopore, the contributions from water-water, all water-silica H-bonds, and water-silica OH site H-bonds to the H-bond profile are also shown.

Image of FIG. 4.
FIG. 4.

Angular probabilities for the orientations of water dipole and OH vectors relative to the outward surface normal. Results are shown for five 1 Å thick interfacial shells corresponding to the indicated ρ ranges.

Image of FIG. 5.
FIG. 5.

Water mean squared displacements in the radial (top) and axial (bottom) directions in the silica nanopores. The MD data are compared to the fits to the “free diffusion in a cylinder” model.

Image of FIG. 6.
FIG. 6.

Water MSDs in the axial (top) and radial (bottom) directions in four concentric interfacial layers (see text for the relevant ρ ranges) within 20 and 40 Å nanopores. Note that “surface–2” is a shell in the 40 Å pore and the innermost core region in the 20 Å pore.

Image of FIG. 7.
FIG. 7.

Water local diffusion coefficients for motion in the radial (D ) and axial (D ||) directions in different interfacial shells of the 40 Å nanopore.

Image of FIG. 8.
FIG. 8.

Log-log plot of water MSDs in the axial (top) and radial (bottom) directions in four interfacial layers within the 20 Å nanopore and averaged over all the molecules in the pore.

Image of FIG. 9.
FIG. 9.

Survival probabilities for water molecules in three comparable interfacial regions (outer, surface, and surface–1) of 40 Å and 20 Å silica nanopores.

Image of FIG. 10.
FIG. 10.

Orientational time correlation C 2,OH(t) for water molecules in the three silica pores.

Image of FIG. 11.
FIG. 11.

The orientational time correlation C 2, OH(t) for water molecules according to their initial location within the 30 Å pore. C 2, OH(t) for all the molecules in the nanopore and bulk water are also shown.

Image of FIG. 12.
FIG. 12.

Water orientational time correlations C 2, OH(t) in the core (top) and outer (bottom) regions of nanopores of different diameters.

Image of FIG. 13.
FIG. 13.

Hydrogen bond population time correlations in the 30 Å pore. The top panel displays the continuous and the bottom panel the intermittent H-bond time correlations.

Image of FIG. 14.
FIG. 14.

The time correlations, , for relaxation of water-water H-bond continuous populations in 20 Å and 40 Å pores. In addition to total within the pore, the contributions from pairs of molecules in the interfacial and inner regions are shown.

Image of FIG. 15.
FIG. 15.

Same as Figure 14, but for the intermittent water-water H-bond population time correlations, . The lower panel includes the results for bulk water.

Tables

Generic image for table
Table I.

Parameters used in silica nanopore construction.

Generic image for table
Table II.

System size parameters.

Generic image for table
Table III.

Potential parameters.

Generic image for table
Table IV.

Fit parameters for the “free diffusion in a cylinder” model.

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/content/aip/journal/jcp/135/17/10.1063/1.3657408
2011-11-07
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structure and dynamics of water confined in silica nanopores
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/17/10.1063/1.3657408
10.1063/1.3657408
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