Microscopic description of a drop on a solid surface

Ruckenstein, Eli; Berim, Gersh O.

doi:10.1016/j.cis.2010.02.011

Cited by 27 publications

(30 citation statements)

References 85 publications

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“…Solving for the full microscopic density profile at the contact line requires a considerable amount of modeling and computational effort, restricting computations to systems of very small size, such as nanodroplets. 14,15 In the configuration we discuss here, this is circumvented by constructing a liquid wedge (at 8) and (9). Here we plot every second isoline for a grid with 45 and 75 Chebychev collocation points in the ξ and η direction, respectively, and with parameters L1 = 4σ, L2 = 2σ and angle θn = 40 • .…”

Section: Computationsmentioning

confidence: 99%

“…Sketch of a mechanical model which describes the normal and the parallel force balances(15) and(17)for an adsorbed liquid film in the box [x − , x] × [0, ∞], where x − → −∞. The force acting from the external potential modeling the substrate on the fluid strip [x,x + dx] × [0, ∞] corresponds to the disjoining pressure Π = pw − p times the length of the interval dx.…”

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confidence: 99%

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Fluid structure in the immediate vicinity of an equilibrium three-phase contact line and assessment of disjoining pressure models using density functional theory

et al. 2014

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We examine the nanoscale behavior of an equilibrium three-phase contact line in the presence of long-ranged intermolecular forces by employing a statistical mechanics of fluids approach, namely density functional theory (DFT) together with fundamental measure theory (FMT). This enables us to evaluate the predictive quality of effective Hamiltonian models in the vicinity of the contact line. In particular, we compare the results for mean field effective Hamiltonians with disjoining pressures defined through (I) the adsorption isotherm for a planar liquid film, and (II) the normal force balance at the contact line. We find that the height profile obtained using (I) shows good agreement with the adsorption film thickness of the DFT-FMT equilibrium density profile in terms of maximal curvature and the behavior at large film heights. In contrast, we observe that while the height profile obtained by using (II) satisfies basic sum rules, it shows little agreement with the adsorption film thickness of the DFT results. The results are verified for contact angles of 20 • , 40 • and 60 • .

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Section: Computationsmentioning

confidence: 99%

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confidence: 99%

Fluid structure in the immediate vicinity of an equilibrium three-phase contact line and assessment of disjoining pressure models using density functional theory

et al. 2014

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“…Other examples of drop profiles calculated using DFT can be found in Refs. [29][30][31][32][33]. Note that by identifying the surface of the liquid as the surface where the density equals a specified value, ρ int , where ρ l > ρ int > ρ g and where FIG.…”

Section: Introductionmentioning

confidence: 99%

Liquid drops on a surface: Using density functional theory to calculate the binding potential and drop profiles and comparing with results from mesoscopic modelling

Hughes

Thiele

Archer

2015

The Journal of Chemical Physics

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Citation: HUGHES, A.P., THIELE, U. and ARCHER, A.J., 2015. Liquid drops on a surface: using density functional theory to calculate the binding potential and drop profiles and comparing with results from mesoscopic modelling.Journal of Chemical Physics, 142 (7), 074702.Additional Information:• The contribution to the free energy for a film of liquid of thickness h on a solid surface due to the interactions between the solid-liquid and liquid-gas interfaces is given by the binding potential, g(h). The precise form of g(h) determines whether or not the liquid wets the surface. Note that differentiating g(h) gives the Derjaguin or disjoining pressure. We develop a microscopic density functional theory (DFT) based method for calculating g(h), allowing us to relate the form of g(h) to the nature of the molecular interactions in the system. We present results based on using a simple lattice gas model, to demonstrate the procedure. In order to describe the static and dynamic behaviour of non-uniform liquid films and drops on surfaces, a mesoscopic free energy based on g(h) is often used. We calculate such equilibrium film height profiles and also directly calculate using DFT the corresponding density profiles for liquid drops on surfaces. Comparing quantities such as the contact angle and also the shape of the drops, we find good agreement between the two methods. We also study in detail the effect on g(h) of truncating the range of the dispersion forces, both those between the fluid molecules and those between the fluid and wall. We find that truncating can have a significant effect on g(h) and the associated wetting behaviour of the fluid. C 2015 AIP Publishing LLC.[http://dx

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“…We hypothesized that the dis crepancy may be due to the significant difference between the macroscopic advancing angle upon drop let spreading on the membrane surface and the micro scopic contact angle during the movement of the meniscus in a single pore. It is known [29] that the microscopic contact angle can be obtuse and the mac roscopic one can be acute and vice versa. The micro scopic contact angle depends on the disjoining pres sure isotherm [30]; i.e., it is completely determined by surface forces acting on the three phase contact line.…”

Section: Theoreticalmentioning

confidence: 99%

Simulation of the onset of flow through a PTMSP-based polymer membrane during nanofiltration of water-methanol mixture

et al. 2015

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The nanofiltration of the water-ethanol mixture of different compositions at three pressure drops through a nanoporous membrane based on poly(1 trimethylsilyl 1 propyne) has been experimentally and theoretically studied. A mathematical model of the onset of flow has been proposed, and the percolation threshold depending on the physicochemical and geometrical characteristics of the membrane system has been found. The model suggests gradual membrane pore opening with an increase in pressure and alcohol concentration in the mixture and can take account of the distribution of alcohol molecules over the cross sec tion of the membrane pores. The theoretical results agree well with the experimental data.

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Microscopic description of a drop on a solid surface

Cited by 27 publications

References 85 publications

Fluid structure in the immediate vicinity of an equilibrium three-phase contact line and assessment of disjoining pressure models using density functional theory

Fluid structure in the immediate vicinity of an equilibrium three-phase contact line and assessment of disjoining pressure models using density functional theory

Liquid drops on a surface: Using density functional theory to calculate the binding potential and drop profiles and comparing with results from mesoscopic modelling

Simulation of the onset of flow through a PTMSP-based polymer membrane during nanofiltration of water-methanol mixture

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