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Monte Carlo simulation methods for computing the wetting and drying properties of model systems
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10.1063/1.3668137
/content/aip/journal/jcp/135/23/10.1063/1.3668137
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/23/10.1063/1.3668137
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Illustrative example of a spreading interface potential for a system within the partial wetting regime. The curve was generated with the atomistic system at T = 0.7 and ɛ sf = 0.65 with A = 232.3 and H = 40. The configuration images provide representative snapshots from a GC-TMMC simulation. The placement of the snapshot along the abscissa is coupled to the surface density of the system.

Image of FIG. 2.
FIG. 2.

Illustrative example of a drying interface potential for a system within the partial wetting regime. The curve was generated with the atomistic system at T = 0.7 and ɛ sf = 0.18 with A = 232.3 and H = 40. The configuration images provide representative snapshots from a GC-TMMC simulation. The placement of the snapshot along the abscissa is coupled to the surface density of the system.

Image of FIG. 3.
FIG. 3.

Relationship between activity and inverse temperature along the bulk liquid–vapor saturation line. The linear dashed curves represent the initial guess for the coexistence relationship. The solid curves correspond to the final solution obtained for the saturation properties. The curves are drawn by connecting the (β, ξ b) points associated with each subensemble sampled within GCEE simulations (750 points for the truncated and shifted fluid and 850 points for the truncated fluid).

Image of FIG. 4.
FIG. 4.

Spreading (V s) and drying (V d) interface potentials for the atomistic system at T = 1.0 and ɛ sf = 0.40. The V d curve is shifted for visual clarity.

Image of FIG. 5.
FIG. 5.

Spreading (V s,L, V s,H) and drying (V d) interface potentials for the homogeneous system at T = 1.0. The V s,L, V s,H, and V d curves are generated with ɛ wf = 0.5, 3.0, and 0.5, respectively. The V s,L and V d curves are shifted for visual clarity. Dashed curves provide the term V(N) − ΔU(N).

Image of FIG. 6.
FIG. 6.

Free energy curves stemming from temperature-based GCEE simulations with the atomistic system at ɛ sf = 0.40. Solid, dashed, and dashed-dotted curves correspond to the spreading/drying coefficient, V(l min), and V(l plat), respectively. The V(l min) and V(l plat) curves are shifted for visual clarity with the difference between V(l min) and V(l plat) preserved.

Image of FIG. 7.
FIG. 7.

Temperature dependence of the liquid–vapor surface tension. The lower and upper curves correspond to the truncated and shifted and truncated Lennard-Jones fluids, respectively. Solid curves represent data obtained via the interface potential approach. Open circles and triangles correspond to data obtained from an early area-sampling study.24 Measures of uncertainty are provided at select temperatures.

Image of FIG. 8.
FIG. 8.

Evolution of the contact angle with temperature for the atomistic system. The curves from bottom to top correspond to ɛ sf = 0.2, 0.3, 0.4, 0.5, and 0.6. The curves are drawn by connecting points associated with each subensemble sampled within GCEE simulations. Measures of uncertainty are provided at select temperatures.

Image of FIG. 9.
FIG. 9.

Evolution of the contact angle with temperature for the homogeneous system. The curves from bottom to top correspond to ɛ wf = 0.4, 0.7, 1.0, 1.3, 1.6, 1.9, and 2.2. The curves are drawn by connecting points associated with each subensemble sampled within GCEE simulations. Measures of uncertainty are provided at select temperatures.

Image of FIG. 10.
FIG. 10.

Free energy curves stemming from substrate strength-based GCEE simulations with the atomistic system at T = 0.8. Solid, dashed, and dashed-dotted curves correspond to the spreading/drying coefficient, V(l min), and V(l plat), respectively. The V(l min) and V(l plat) curves are shifted for visual clarity with the difference between V(l min) and V(l plat) preserved.

Image of FIG. 11.
FIG. 11.

Evolution of contact angle and the liquid–vapor surface tension with substrate strength for the atomistic system at T = 0.8. Diamonds, circles, and squares correspond to the contact angle computed using −(sd)/(s + d), (1 + slv), and −(1 + dlv), respectively. Triangles provide the surface tension evaluated with −(s + d)/2. The dashed horizontal line sits at the (constant) surface tension value obtained via the temperature-based GCEE simulations.

Image of FIG. 12.
FIG. 12.

Evolution of the contact angle with substrate strength for the atomistic system. Toward the right side, the curves from bottom to top correspond to T = 0.6, 0.7, 0.8, 0.9, and 1.0. The curves are drawn by connecting points associated with each subensemble sampled within GCEE simulations. Measures of uncertainty are provided at select substrate strengths.

Image of FIG. 13.
FIG. 13.

Evolution of the contact angle with substrate strength for the homogeneous system. Toward the right side, the curves from bottom to top correspond to T = 0.6, 0.7, 0.8, 0.9, 1.0, and 1.1. The curves are drawn by connecting points associated with each subensemble sampled within GCEE simulations. Measures of uncertainty are provided at select substrate strengths.

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/content/aip/journal/jcp/135/23/10.1063/1.3668137
2011-12-16
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Monte Carlo simulation methods for computing the wetting and drying properties of model systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/23/10.1063/1.3668137
10.1063/1.3668137
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