1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Understanding wetting of immiscible liquids near a solid surface using molecular simulation
Rent:
Rent this article for
USD
10.1063/1.4817535
/content/aip/journal/jcp/139/6/10.1063/1.4817535
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/6/10.1063/1.4817535

Figures

Image of FIG. 1.
FIG. 1.

Illustrative example of liquid-liquid wetting, showing a drop of liquid phase L near a solid surface S in a surrounding medium of liquid phase L. The droplet geometry is characterized by contact angle .

Image of FIG. 2.
FIG. 2.

Illustrative example of an interface potential for a system within the partial wetting regime. The curve was generated with Mixture II using direct GC simulation at conditions defined by = 0.7, ln ξ = −5.5, and ε = ε = 1.3741. The configuration images provide representative snapshots from the simulation. The placement of the snapshot along the abscissa is coupled to the film thickness of the L phase.

Image of FIG. 3.
FIG. 3.

Schematic of a simulation box used within sNpT simulations. Representative locations for the arbitrary = 0 and = positions are provided by red text and dotted lines. The black dashed lines provide the location of the two planes ( = Δ and = + Δ ) used to perform volume change moves within sNpT simulations. The coordinates of particles located between these two planes are scaled during a volume change move.

Image of FIG. 4.
FIG. 4.

Bulk diagram for Mixture I. The red curve is drawn by connecting 370 points obtained from the expanded ensemble scheme described in Sec. IV A . Green circles correspond to data generated by Das and Binder. The inset provides the bulk phase diagram.

Image of FIG. 5.
FIG. 5.

Evolution of the Mixture I liquid-liquid surface tension with temperature. The red curve is drawn by connecting 120 points generated by utilizing the interface potential approach with ε = ε = 1.3741. Blue squares correspond to area expanded simulation results. Green circles represent data generated by Das and Binder. The inset provides the evolution of with temperature. Uncertainty estimates are provided at select temperatures.

Image of FIG. 6.
FIG. 6.

Bulk pressure-composition phase diagram for Mixture II at = 0.7. The red curve is drawn by connecting 269 points associated with subensembles sampled within an AE simulation. Blue circles correspond to the points associated with subensembles sampled within a PE simulation. The green curve provides liquid-vapor saturation data reported in an earlier study. The inset provides evolution of activity ξ with activity fraction η along the liquid-liquid (red curve) and two liquid-vapor (green curves) saturation lines.

Image of FIG. 7.
FIG. 7.

Components of the interface potential for Mixture II at = 0.7 with ε = ε = 1.3741. The blue curve provides the dependence of the interface potential on the L phase film thickness at ln ξ = −5.5, deduced from direct GC simulation. The red curves provide the activity dependence of the interface potential deduced from activity EE simulation. For clarity purposes, we show a relatively small window of the ln ξ space sampled within the EE simulation. An illustrative example of extracting the spreading coefficient from these curves is provided.

Image of FIG. 8.
FIG. 8.

Evolution of liquid-liquid surface tension with pressure of Mixture II at = 0.7. Red and blue curves are drawn by connecting data points from the interface potential approach with ε = ε = 1.3741, obtained using activity and pressure EE simulations, respectively. Green squares and orange circles correspond to area expanded simulation results obtained using GC and sNpT ensembles, respectively. The inset provides the evolution of with pressure. In the inset, red and blue curves correspond to AE and PE simulation results, respectively. Uncertainty estimates are provided at select pressures.

Image of FIG. 9.
FIG. 9.

Evolution of the contact angle with the substrate affinity parameter χ for Mixture II at = 0.7. Blue, red, and green circles correspond to ε = 0.6871, 1.3741, and 2.0612, respectively. Measures of uncertainty are provided at select χ values.

Image of FIG. 10.
FIG. 10.

Pressure-composition relationship along the saturation line for Mixture III at = 0.8. Red diamonds and blue squares correspond to data points obtained using direct GC and sNpT simulations, respectively. Red circles and the solid blue line correspond to the points generated via AE and PE simulation, respectively. The green curves provide liquid-vapor saturation data reported in an earlier study.

Image of FIG. 11.
FIG. 11.

Pressure-density relationship along the saturation line for Mixture III at = 0.8. The symbols are defined in the same manner as for Fig. 10 .

Image of FIG. 12.
FIG. 12.

Radial distribution function of Mixture III at = 0.8. Panels from left to right correspond to = 0.5, 0.23, and 1.0. Red, blue, and green curves provide , , and , respectively.

Image of FIG. 13.
FIG. 13.

Composition probability distributions at saturation conditions for Mixture III at = 0.8. All results are generated with the sNpT ensemble. Curves are displaced for clarity. Curves from bottom to top correspond to = 0.01, 0.20, 0.30, and 2.0.

Image of FIG. 14.
FIG. 14.

Evolution of liquid-liquid surface tension with pressure of Mixture III at = 0.8. Red and blue curves are drawn by connecting data points from activity and pressure EE simulations with ε = ε = 1.3741, respectively. The inset provides the evolution of with pressure. In the inset, red and blue curves correspond to activity and pressure EE simulation results, respectively. Uncertainty estimates are provided at select pressures.

Tables

Generic image for table
Table I.

Fluid-fluid interaction parameters.

Loading

Article metrics loading...

/content/aip/journal/jcp/139/6/10.1063/1.4817535
2013-08-14
2014-04-23
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Understanding wetting of immiscible liquids near a solid surface using molecular simulation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/6/10.1063/1.4817535
10.1063/1.4817535
SEARCH_EXPAND_ITEM