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Calculation of interfacial properties via free-energy-based molecular simulation: The influence of system size
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10.1063/1.3431525
/content/aip/journal/jcp/132/22/10.1063/1.3431525
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/22/10.1063/1.3431525

Figures

Image of FIG. 1.
FIG. 1.

Illustration of the approach used to analyze particle number probability distributions obtained from interfacial gc simulations. Solid and dashed lines represent quantities evaluated at and near, respectively, bulk saturation conditions. The lower curves provide the natural logarithm of the particle number probability distribution and the upper curves show the difference between the probability distribution and the dimensionless surface energy. The bulk saturation version of the latter curve reaches a constant value, corresponding to the limiting value of the probability distribution, at large particle number. The inset is focused on at large . The abscissa and ordinate contain the same quantities as the main panel. The ordinate range is marked and the abscissa spans the range denoted for the main panel. The range of values highlighted within the inset corresponds to that used to extract via Eq. (9).

Image of FIG. 2.
FIG. 2.

Natural logarithm of the particle number probability distribution for the homogeneous system with , , and . The curves from top to bottom are evaluated at bulk saturation conditions, cn-based prewetting saturation, and gc-based prewetting saturation.

Image of FIG. 3.
FIG. 3.

System size dependence of the prewetting saturated activity for the homogeneous system at . Circles and squares represent cn- and gc-based estimates.

Image of FIG. 4.
FIG. 4.

System size dependence of (top panel), (middle panel), and (bottom panel) for the homogeneous system at . Circles and squares represent cn- and gc-based estimates.

Image of FIG. 5.
FIG. 5.

Particle number probability distributions evaluated at bulk saturation conditions for the homogeneous (top panel) and atomistic (bottom panel) systems. Curves correspond to progressively higher temperatures when moving from bottom to top, with a minimum temperature of and increments of 0.05.

Image of FIG. 6.
FIG. 6.

System size dependence of the prewetting saturated activity for the homogeneous (top panel) and atomistic (bottom panel) systems. cn (gc) estimates approach the limiting value from above (below). Circles, squares, diamonds, up triangles, left triangles, down triangles, right triangles, symbols, × symbols, and symbols correspond to temperatures of , 0.7625, 0.7750, 0.7875, 0.8000, 0.8125, 0.8250, 0.8500, 0.8750, and 0.9000, respectively. The single error bar in each plot denotes a typical uncertainty. Note that not all of the aforementioned temperatures are included in both plots.

Image of FIG. 7.
FIG. 7.

Temperature dependence of the chemical potential difference for the homogeneous (top panel) and atomistic (bottom panel) systems. Solid curves stem from linear curve fits to the data points they pass through (the three points closest to ). Broken curves represent continuations of these lines outside the range in which they were fit.

Image of FIG. 8.
FIG. 8.

System size dependence of the spreading coefficient for the homogeneous (top panel) and atomistic (bottom panel) systems. cn (gc) estimates display relatively weak (strong) system size dependence. Circles, squares, diamonds, up triangles, left triangles, symbols, × symbols, and symbols correspond to temperatures of , 0.625, 0.650, 0.675, 0.700, 0.725, 0.750, and 0.775, respectively. The single error bar in each plot denotes a typical uncertainty.

Image of FIG. 9.
FIG. 9.

Temperature dependence of the spreading coefficient. Circles and squares represent the homogeneous and atomistic systems, respectively. Solid curves stem from linear curve fits to the data points they pass through. Broken curves represent continuations of these lines outside the range in which they were fit.

Tables

Generic image for table
Table I.

Wetting temperatures.

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/content/aip/journal/jcp/132/22/10.1063/1.3431525
2010-06-11
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Calculation of interfacial properties via free-energy-based molecular simulation: The influence of system size
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/22/10.1063/1.3431525
10.1063/1.3431525
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