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Computer simulation of adhesion between hydrophilic and hydrophobic self-assembled monolayers in water
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10.1063/1.4739745
/content/aip/journal/jcp/137/5/10.1063/1.4739745
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/5/10.1063/1.4739745

Figures

Image of FIG. 1.
FIG. 1.

Configuration of computer experiment.

Image of FIG. 2.
FIG. 2.

Number density profiles of water oxygens (dashed lines) and terminal atoms of SAMs (solid lines) in (a) O-SAM/water/O-SAM system at h = 32 Å and (b) C-SAM/water/C-SAM system at h = 36 Å. (The terminal atom of the O-SAM was assumed to be the hydroxyl O of the carboxyl group. The density profile of the carbonyl O was very similar in shape and position.)

Image of FIG. 3.
FIG. 3.

Snapshot of the O-SAM/water/O-SAM system at h = 42 Å. The S, carboxyl O, and water O atoms are shown as green, red, and turquoise circles, respectively, while C and H atoms are not shown for clarity.

Image of FIG. 4.
FIG. 4.

Ensemble-average number of water molecules as a function of separation for water confined between (a) O-SAMs, (b) C-SAMs, and (c) O-SAM and C-SAM. The vertical arrows correspond to complete (b) and incomplete (c) capillary evaporation.

Image of FIG. 5.
FIG. 5.

Pressure-distance relations for water confined between (a) O-SAMs, (b) C-SAMs, and (c) O-SAMs and C-SAMs.

Image of FIG. 6.
FIG. 6.

Snapshot of the C-SAM/water/C-SAM system in the course of capillary evaporation at h = 34 Ǻ.

Image of FIG. 7.
FIG. 7.

Snapshot of the O-SAM/water/C-SAM system after incomplete capillary evaporation at h = 35 Ǻ.

Tables

Generic image for table
Table I.

Structure of pressure at some selected separations for water confined between (a) O-SAMs, (b) C-SAMs, and (c) O-SAM and C-SAM (Å, kbar).

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/content/aip/journal/jcp/137/5/10.1063/1.4739745
2012-08-01
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Computer simulation of adhesion between hydrophilic and hydrophobic self-assembled monolayers in water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/5/10.1063/1.4739745
10.1063/1.4739745
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