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Simulation study of the disjoining pressure profile through a three-phase contact line
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View: Figures


Image of FIG. 1.
FIG. 1.

Schematic diagrams illustrating the geometry and initial conditions of our simulation systems. (a) Initial condition for system 1. Bounding surfaces parallel to the plane are substrate walls while the remainder are periodic boundaries. The gray cuboid of width denotes the initial positions of the simulation particles. The substrate wall fields are identical and were chosen to maintain the contact angle at . (b) Initial condition for system 2 viewed along the axis. The only modifications to (a) are changes of the boundary lengths and the choice of the substrate fields required to maintain the initial geometry . The gray shaded area is the cross section of the film of particles at the start of the simulation, while dashed lines show the limits of this block prior to removal and reposition of triangular wedges of particles (see text). The average width of the fluid film is denoted .

Image of FIG. 2.
FIG. 2.

Two-dimensional density contour plots in the plane averaged over the entire length of simulations: (a) system 1 and (b) system 2. The liquid-wall interfaces are readily identified by the strong layering. Of the five contours depicting each LV interface the central contour denotes and the outer pair are at densities approximately 0.1 greater than and 0.1 less than , respectively.

Image of FIG. 3.
FIG. 3.

As Fig. 2 but for a single chosen subaverage.

Image of FIG. 4.
FIG. 4.

Disjoining pressure profiles across three-phase contact lines. The crosses show simulation data while the solid lines are fits to Eq. (15). Wall-vapor interfaces are always to the left of the contact line, wall-liquid to the right. (a) system 1 , with Gaussian fitting parameters of , , and . (b) system 2, wall 1 fitted with , , and . (c) system 2, wall 2 fitted with , and .

Image of FIG. 5.
FIG. 5.

A sketch of a coarse-grained film profile labeled with geometric quantities entering our renormalized interface Hamiltonian theory (see text). Only at large , where the profile is linear, does the local contact angle become Young’s contact angle.

Image of FIG. 6.
FIG. 6.

Film profiles from simulation data (full curves) compared with renormalized interface Hamiltonian theory (dashed curves): (a) , . (b) , .


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Simulation study of the disjoining pressure profile through a three-phase contact line