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Characterizing hydrophobicity at the nanoscale: A molecular dynamics simulation study
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10.1063/1.4725185
/content/aip/journal/jcp/136/22/10.1063/1.4725185
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/22/10.1063/1.4725185
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The normalized single particle density g SO (z) of water oxygen as a function of distance z from the model paraffin plate for different values of λ.

Image of FIG. 2.
FIG. 2.

(a) Solute-water potential of mean force W SO (z) of a water molecule as a function of distance z from the model paraffin solute (plate) for values λ = 0, 0.5, and 1. (b) Solvent induced PMF ω ind (z) for values of λ = 0, 0.25, 0.5, 0.75, and 1.

Image of FIG. 3.
FIG. 3.

Orientational distribution functions of the (a) dipole moment vector Pμ(cos θ) vs. cos θ(b) OH bond vector P OH (cos ψ) vs. cos ψ, and (c) P(cos ϕ) vs. cos ϕ of the water molecules for different values of λ.

Image of FIG. 4.
FIG. 4.

Average values of the cosines of the angles made by (a) dipole moment vectors, (b) OH bond vectors, and (c) plane-perpendicular vectors of the water molecules with outward normal to the solute plate as a function of perpendicular distance from the solute plate with different values of λ.

Image of FIG. 5.
FIG. 5.

Histograms of water molecules with n hydrogen bonds for water in plate-water systems with λ = 0, 0.25, 0.5, 0.75, 1, and bulk.

Image of FIG. 6.
FIG. 6.

(a) Average coordination number (⟨n CN ⟩ ) of water, (b) average number of hydrogen bonds (⟨n HB ⟩) per water molecules, and (c) fraction (⟨n HB /⟨ n CN ⟩) of nearest neighbors that are hydrogen bonded as a function of perpendicular distance z from the solute plate for different paraffin-like plates (with different values of λ).

Image of FIG. 7.
FIG. 7.

Local compressibility χ T (z) of a slab of water of width 1 Å at different locations along the perpendicular direction of the plate for different values of λ.

Image of FIG. 8.
FIG. 8.

Normalized fluctuations K N (z) of a slab of water of width 1 Å at different locations along the perpendicular direction of the plate for different values of λ and for bulk water.

Image of FIG. 9.
FIG. 9.

Water-water correlations at different interfaces with different λ values as calculated through intermolecular water (a) oxygen-oxygen pair correlation function g OO (r) and (b) oxygen-hydrogen pair correlation function g OH (r) near the paraffin plate measured in a 1 Å thick slab placed parallel to the interface located at the half density plane of water.

Image of FIG. 10.
FIG. 10.

(a) First shell tetrahedral order parameter, q 4 (Bottom to top: λ = 0.0, 0.25, 0.50, 0.75, 1.00) and (b) second shell orientational order parameter Q 6 for water at different slabs parallel to the surfaces as a function of distance from the plate for different plates of varying λ values. In the inset of panel (a), q 4 as a function of λ is shown.

Image of FIG. 11.
FIG. 11.

Normalized one-particle density profile, ρ(z)/ρ0 as a function of perpendicular distance from the plate, z (a) for λ = 1.0 and (b) for λ = 0.75 plate-water systems. The red lines in (b) is for plates with interplate distance, r0 = 12 Å and the black line is for the same with r0 = 10 Å.

Image of FIG. 12.
FIG. 12.

Normalized one-particle density profile, ρ(z)/ρ0 as a function of perpendicular distance from the plate, z for (a) λ = 0.5 and for (b) λ = 0.75 plate-water systems. The red lines are for plates with interplate distance, r0 = 14 Å and the black line is for the same with r0 = 12 Å.

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/content/aip/journal/jcp/136/22/10.1063/1.4725185
2012-06-12
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Characterizing hydrophobicity at the nanoscale: A molecular dynamics simulation study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/22/10.1063/1.4725185
10.1063/1.4725185
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