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Computation of interfacial properties via grand canonical transition matrix Monte Carlo simulation
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10.1063/1.2812285
/content/aip/journal/jcp/128/1/10.1063/1.2812285
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/1/10.1063/1.2812285

Figures

Image of FIG. 1.
FIG. 1.

A typical particle number probability distribution generated from a one-wall simulation conducted at the bulk liquid-vapor saturation chemical potential and at a temperature below the wetting point. The system snapshots correspond to representative particle configurations for the particle number at which they are located.

Image of FIG. 2.
FIG. 2.

A typical particle number probability distribution obtained from a two-wall simulation conducted at the bulk liquid-vapor saturation chemical potential and at conditions within the partial wetting regime. The system snapshots correspond to representative particle configurations for the particle number at which they are located.

Image of FIG. 3.
FIG. 3.

Particle number probability distributions for the TH system obtained using the one-wall approach with and . Curves from bottom to top are for through in increments of 0.1.

Image of FIG. 4.
FIG. 4.

Particle number probability distributions for the TH system obtained using the two-wall approach with and . Curves from bottom to top are for through in increments of 0.1.

Image of FIG. 5.
FIG. 5.

Cosine of the contact angle as a function of the substrate-fluid interaction strength. The top and bottom panels contain data for the TH and NBBvL systems, respectively. Open squares and diamonds correspond to our results obtained using the one- and two-wall approach, respectively. Filled circles represent data from the TH (Ref. 23) (top panel) and NBBvL (Ref. 21) (bottom panel) studies. Uncertainties in the results from this study are smaller than the size of the symbol used.

Image of FIG. 6.
FIG. 6.

Solid-vapor interfacial tension as a function of the substrate-fluid interaction strength for the TH (top panel) and NBBvL (bottom panel) systems. Open squares (one-wall method) and diamonds (two-wall method) represent results from this study and filled circles correspond to data from the TH (Ref. 23) (top panel) and NBBvL (Ref. 21) (bottom panel) studies. Squares, diamonds, and circles represent data for a dividing surface located at (top panel) or (bottom panel). Open up triangles and down triangles correspond to one-wall results from this study with particle-shell- and particle-center-based dividing surfaces, respectively. Uncertainties in the results from this study are smaller than the size of the symbol used.

Image of FIG. 7.
FIG. 7.

Solid-liquid interfacial tension as a function of the substrate-fluid interaction strength for the TH (top panel) and NBBvL (bottom panel) systems. Symbols are the same as in Fig. 6.

Image of FIG. 8.
FIG. 8.

Finite-size parameter as a function of the simulation cell cross-sectional area for the TH system. Circles, squares, diamonds, up triangles, left triangles, down triangles, and right triangles correspond to wall strengths of , 0.3, 0.4, 0.5, 0.6, 0.7, and 0.8, respectively. For clarity, uncertainty bars are shown only for the data.

Tables

Generic image for table
Table I.

Interfacial properties of the TH and NBBvL systems. Interfacial tensions for the TH and NBBvL systems correspond to a dividing surfaces located at and , respectively.

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/content/aip/journal/jcp/128/1/10.1063/1.2812285
2008-01-03
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Computation of interfacial properties via grand canonical transition matrix Monte Carlo simulation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/1/10.1063/1.2812285
10.1063/1.2812285
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