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Monte Carlo simulation strategies for computing the wetting properties of fluids at geometrically rough surfaces
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10.1063/1.3655817
/content/aip/journal/jcp/135/18/10.1063/1.3655817
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/18/10.1063/1.3655817

Figures

Image of FIG. 1.
FIG. 1.

Wetting diagram for a fluid on a geometrically rough surface. The curves are based upon the macroscopic theories of Wenzel and Cassie (see Eq. (15)). Dashed portions of the curves represent metastable states.

Image of FIG. 2.
FIG. 2.

Illustrative example of an interface potential for a system within the partial wetting regime. l min marks the position of the global minimum and l plat marks the onset of the plateau region. The configuration images provide representative snapshots from a GC-TMMC simulation. The placement of the snapshots along the abscissa is coupled to the surface density of the system.

Image of FIG. 3.
FIG. 3.

Interface potentials for a system in the vicinity of a Wenzel-impregnation transition. The potential curves are terminated after the global minimum region, i.e., the plateau region is omitted. The curves are generated with the “small” contoured system (the simulation cell contains just one period of the heterogeneity) at T = 0.7. Curves from top to bottom correspond to α = 0.50, 0.52, 0.54, and 0.56. The configuration images provide representative snapshots from a GC-TMMC simulation.

Image of FIG. 4.
FIG. 4.

Schematic of the off-coexistence strategy for obtaining V(l cmin). It is assumed that the free energy at (α H, ξ b) is known (e.g., from direct GC simulation).

Image of FIG. 5.
FIG. 5.

Geometrically rough surfaces. (a) Schematic of a substrate with a regular one-dimensional heterogeneity. (b) Snapshot of a substrate with a = 4, λ = 8, and λ s = 4 unit cells.

Image of FIG. 6.
FIG. 6.

Interface potential for the flat substrate at T = 0.7. Blue and red curves trace the four paths used to determine the α-dependence of the spreading coefficient along the T = 0.7 isotherm. Green curves represent interface potentials obtained at various α for illustrative purposes. Data are generated with the small system.

Image of FIG. 7.
FIG. 7.

Evolution of the spreading coefficient (top) and contact angle (bottom) with substrate strength for the flat substrate. Within the top panel and right side of the bottom panel, the curves from bottom to top correspond to T = 0.6, 0.7, 0.8, 0.9, and 1.0. Symbols connected with dotted lines represent data obtained from temperature EE simulation. Filled symbols denote a reference point.

Image of FIG. 8.
FIG. 8.

Interface potentials generated at T = 0.7 with α L = 0.2 and α H = 1.0. Solid and dashed lines represent the contoured and flat substrates, respectively.

Image of FIG. 9.
FIG. 9.

Evolution of V(l min) and V(l plat) with substrate strength at T = 0.7. The curves labeled min and plat represent V(l min) and V(l plat), respectively. The accompanying letter(s) in parenthesis denotes the wetting state(s) that the curve corresponds to: flat substrate (F), Cassie state (C), Wenzel state (W), and impregnation state (I). Solid and dashed lines represent the contoured and flat substrates, respectively. The off-coexistence path is marked by a dashed-dotted line. The line labeled GM denotes the connection between the plat (F) and plat (C) curves provided by a groove maker simulation. The arrow near the bottom of the figure indicates that the plat (W,I) curve continues to higher values of α and lower values of V(l plat) than that shown in the figure.

Image of FIG. 10.
FIG. 10.

Snapshots from the simulations used to generate the data presented in Fig. 9: (a) min (F); (b) plat (F); (c) min (C,W); (d) plat (W,I); (e) min (I); (f) plat (C); (g) off (I); (h) GM. Blue, red, and green spheres represent fluid, substrate, and groove particles, respectively.

Image of FIG. 11.
FIG. 11.

Evolution of the spreading coefficient (top) and contact angle (bottom) with substrate strength for the contoured substrate. Within the top panel and right side of the bottom panel, the curves from bottom to top correspond to T = 0.6, 0.7, 0.8, 0.9, and 1.0. Symbols connected with dotted lines represent data obtained from temperature EE simulation, with the filled symbols denoting a reference point. Shaded circles and squares mark the location of first-order Cassie-Wenzel and Wenzel-impregnation transitions, respectively. Metastable states are not included in the bottom panel.

Image of FIG. 12.
FIG. 12.

Wetting diagram for the contoured system studied here. Solid lines represent simulation data. On the right side of the figure, the curves from top to bottom correspond to T = 0.6, 0.7, 0.8, 0.9, and 1.0. The dashed line provides predictions from the macroscopic models of Wenzel and Cassie.

Tables

Generic image for table
Table I.

Bulk fluid properties.

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/content/aip/journal/jcp/135/18/10.1063/1.3655817
2011-11-09
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Monte Carlo simulation strategies for computing the wetting properties of fluids at geometrically rough surfaces
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/18/10.1063/1.3655817
10.1063/1.3655817
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