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Water dynamics in silica nanopores: The self-intermediate scattering functions
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10.1063/1.4724101
/content/aip/journal/jcp/136/22/10.1063/1.4724101
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/22/10.1063/1.4724101

Figures

Image of FIG. 1.
FIG. 1.

F S (Q z , t) for water in silica pores of diameters 20 and 40 Å.

Image of FIG. 2.
FIG. 2.

ISFs for Q = Q x (top) and Q = Q z (bottom) for water in a 30 Å diameter pore. Shown is F S (Q, t), obtained from Eq. (5), and the result of the product approximation, Eq. (6).

Image of FIG. 3.
FIG. 3.

Translational (top) and rotational (bottom) ISFs for water in 20 and 40 Å diameter pores for two values of Q = Q z .

Image of FIG. 4.
FIG. 4.

The connected portion of the ISF for Q along the pore axis for water in 20, 30, and 40 Å diameter pores, plotted vs. log t. The top panel is for Q = 2.51 Å−1 and the bottom panel for Q = 1.26 Å−1.

Image of FIG. 5.
FIG. 5.

A comparison of F S (Q x , t) and F S (Q z , t) for water in the 30 Å diameter pore at four values of Q.

Image of FIG. 6.
FIG. 6.

Translational (top) and rotational (bottom) components of the water ISF in a 30 Å diameter pore at four values of Q. Comparison between and is shown in the top panel and between and is in the bottom panel.

Image of FIG. 7.
FIG. 7.

Comparison of the MD results (dashed line) with the FDC model (full line) results for the translational ISF for Q in the radial (top) and axial (bottom) directions of water in a 40 Å diameter pore.

Image of FIG. 8.
FIG. 8.

The top panel illustrates the division of the water density profile (centered on water O) vs radial distance ρ from the pore center into three regions: outer ρ > d/2 (d = the nominal pore diameter), surface: d/2−6 Å ≤ ρ < d/2, and core: 0 ≤ ρ < d/2−6 Å. The bottom panel shows the probability distribution of , where is the surface normal pointing into the water phase and a unit vector along the water OH bond, in the three regions illustrated in the top panel.

Image of FIG. 9.
FIG. 9.

Translational ISFs, , for water in 20 Å (top) and 40 Å (bottom) silica pore at Q = 1.26 Å−1 and for Q along x and z. Depicted are pore-averaged results and the results for water molecules in the three concentric regions.

Image of FIG. 10.
FIG. 10.

Rotational ISFs in the three concentric regions for water in a 40 Å diameter pore. The top panel illustrates the results for Q = 1.26 Å−1 and the bottom panel for Q = 2.51 Å−1. In both panels, the results for and in each region are compared.

Image of FIG. 11.
FIG. 11.

Orientational correlations (top panel) and (bottom panel) of water in the three concentric regions of a 40 Å diameter pore. In both panels, the results for and are compared.

Image of FIG. 12.
FIG. 12.

Exact and approximate rotational ISFs (top panel) and (bottom panel) at Q = 1.26 Å−1 for water in a 40 Å diameter pore are compared. In each panel are shown the results for the outer and for the surface regions. The results for the surface region are shifted downward by 0.1 for clarity. The results of the direct (“direct = anisotropic sum”) calculation (Eq. (8)) are compared to those for the Rayleigh expansion for the isotropic system (Eq. (9), “isotropic sum”) and for the Rayleigh expansion containing only diagonal terms (Eq. (14) with n = 0, “diagonal sum”) for the anisotropic system.

Tables

Generic image for table
Table I.

Potential parameters.

Generic image for table
Table II.

System size parameters and fit parameters to free-diffusion-in-a-cylinder model.

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/content/aip/journal/jcp/136/22/10.1063/1.4724101
2012-06-12
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Water dynamics in silica nanopores: The self-intermediate scattering functions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/22/10.1063/1.4724101
10.1063/1.4724101
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