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Monte Carlo simulation strategies to compute interfacial and bulk properties of binary fluid mixtures
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10.1063/1.4803024
/content/aip/journal/jcp/138/17/10.1063/1.4803024
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4803024

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 Mixture I at = 1.0, η = 0.5, and ε = 1.8882. The configuration images provide representative snapshots from a GC 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 Mixture I at = 1.0, η = 0.5, and ε = 1.8882. The configuration images provide representative snapshots from a GC simulation. The placement of the snapshot along the abscissa is coupled to the surface density of the system.

Image of FIG. 3.
FIG. 3.

Spreading (blue) and drying (red) interface potentials. Solid curves provide the particle number dependence of the interface potential at fixed η deduced from direct GC simulation. Dashed curves provide the activity fraction dependence of the interface potential deduced from activity fraction EE simulation. Illustrative examples for calculating the spreading coefficient and drying coefficient are provided. The curves were generated with Mixture I at = 1.0 and ε = 1.8882.

Image of FIG. 4.
FIG. 4.

(Top panel) Relationship between activity and activity fraction along the bulk liquid-vapor saturation line for Mixture I. Green filled circles represent data obtained from direct GC simulations. These points are used to form an initial guess for the coexistence relationship, which is represented by a dashed green line. The red and blue solid curves provide the final solution obtained for the saturation curve. (Bottom panel) The relationship of Mixture I. The curves are drawn by connecting 200 points associated with the subensembles sampled within an activity fraction expanded ensemble simulation.

Image of FIG. 5.
FIG. 5.

Composition dependence of the spreading and drying coefficient for Mixture I at = 1.0. Filled and empty symbols correspond to spreading and drying coefficient data, respectively. Red squares, blue up triangles, and green down triangles correspond to substrate strengths of ε = 2.2846, 1.8882, and 1.5294, respectively. Uncertainty estimates are provided at select compositions.

Image of FIG. 6.
FIG. 6.

Liquid-vapor surface tension as a function of liquid composition for Mixture I at = 1.0. Filled orange circles correspond to data obtained via area expanded simulations. Red squares, blue up triangles, and green down triangles represent data obtained from the interface potential method with ε = 2.2846, 1.8882, and 1.5294, respectively (uncertainties are smaller than the symbol size). Magenta dotted-dashed and maroon dashed lines correspond to predictions from the HS and linear models, respectively.

Image of FIG. 7.
FIG. 7.

Evolution of the contact angle as a function of liquid composition for Mixture I at = 1.0. Red squares, blue up triangles, and green down triangles correspond to substrate strengths of ε = 2.2846, 1.8882, and 1.5294, respectively. Measures of the uncertainty are provided at select compositions.

Image of FIG. 8.
FIG. 8.

(Top panel) Relationship between activity and activity fraction along the bulk liquid-vapor saturation line and (bottom panel) the diagram for Mixture II at = 0.9. Data are labeled in the same manner as in Fig. 4 .

Image of FIG. 9.
FIG. 9.

Evolution of interfacial properties as a function of liquid composition for Mixture II with ε = 1.8882 at = 0.9. Measures of the uncertainty are provided at select compositions.

Image of FIG. 10.
FIG. 10.

Evolution of the contact angle as a function of liquid composition for Mixture II at = 0.9. Red, blue, and green curves correspond to simulation results obtained with ε = 4.0, 1.8882, and 0.25, respectively. The black dashed line indicates the location of the wetting point. Measures of uncertainty are provided at select compositions.

Image of FIG. 11.
FIG. 11.

Liquid-vapor surface tension as a function of liquid composition for Mixture II at = 0.9. Red squares represent data obtained from the interface potential approach (measures of uncertainty are provided at select compositions). Magenta dotted-dashed and maroon dashed lines correspond to predictions from the HS and linear models, respectively.

Image of FIG. 12.
FIG. 12.

(Top panel) Relationship between activity and activity fraction along the two bulk liquid-vapor saturation lines for Mixture III at = 0.7. Green filled circles represent data obtained from direct GC simulation. These points are used to form an initial guess for the coexistence relationship, which is represented by a dashed green line. The red and blue solid curves provide the final solution obtained for the saturation curve. (Bottom panel) The diagram for Mixture III at = 0.7. Dashed curves represent metastable states.

Image of FIG. 13.
FIG. 13.

Evolution of interfacial properties as a function of vapor composition for Mixture III with ε = 1.8882 at = 0.7. Measures of uncertainty are provided at select compositions.

Tables

Generic image for table
Table I.

Binary Lennard-Jones parameters.

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/content/aip/journal/jcp/138/17/10.1063/1.4803024
2013-05-06
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Monte Carlo simulation strategies to compute interfacial and bulk properties of binary fluid mixtures
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4803024
10.1063/1.4803024
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