Capillary Fluctuations and Film-Height-Dependent Surface Tension of an Adsorbed Liquid Film

MacDowell, Luis G.; Benet, Jorge; Katcho, Nebil A.

doi:10.1103/physrevlett.111.047802

Cited by 32 publications

(81 citation statements)

References 37 publications

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“…The inclusion of long-range dispersion forces (not-truncated LJ interactions) would provide an even more realistic view of the system and add some new qualitative elements. These problems had already been partially addressed with the ISM analysis of computer simulation for the effects of the wall-fluid [26] and in the liquid-vapor interface [24], and the route to their study within the methodology used here appears to be open. The method could also be applied to rough substrates [32], allowing for a nonzero mean amplitude of the film thickness ξ q following the corrugations of the substrate, as well as to more complex fluids and mixtures, to address the complex phenomenology of these important interfacial systems.…”

Section: Discussionmentioning

confidence: 99%

“…This is in agreement with the densityfunctional analysis for any system with truncated or shortrange interactions. Only for long-ranged interactions between the fluid molecules [24,25] or between the wall and the fluid [26,27] we expect that the asymptotic functional form of (ξ ) deviates from Eq. (4), but still it was surprising to observe that, in a realistic model with strong layering effects in the density profiles, the pure exponential decay could give such accurate representation of (ξ ), even for very thin films of just one or two molecular layers.…”

Section: Introductionmentioning

confidence: 99%

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Mesoscopic Hamiltonian for the fluctuations of adsorbed Lennard-Jones liquid films

et al. 2015

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We use Monte Carlo simulations of a Lennard-Jones fluid adsorbed on a short-range planar wall substrate to study the fluctuations in the thickness of the wetting layer, and we get a quantitative and consistent characterization of their mesoscopic Hamiltonian, H [ξ ]. We have observed important finite-size effects, which were hampering the analysis of previous results obtained with smaller systems. The results presented here support an appealing simple functional form for H[ξ ], close but not exactly equal to the theoretical nonlocal proposal made on the basis a generic density-functional analysis by Parry and coworkers. We have analyzed systems under different wetting conditions, as a proof of principle for a method that provides a quantitative bridge between the molecular interactions and the phenomenology of wetting films at mesoscopic scales.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Mesoscopic Hamiltonian for the fluctuations of adsorbed Lennard-Jones liquid films

et al. 2015

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“…1 Despite the number of studies carried out since computer simulation is used routinely for determining the properties of a molecular model, the calculation of interfacial tension is still a subtle problem. The ambiguity in the definition of the microscopic components of the pressure tensor, 2,3 the finite size effects due to capillary waves, 4,5 or the difficulty for the calculation of the dispersive long-range corrections (LRC) associated to the intermolecular interactions 6,7 make the calculation of interfacial tension a difficult and non-trivial problem.…”

Section: Introductionmentioning

confidence: 99%

Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture

Martínez-Ruiz

Bravo

Blas

2015

The Journal of Chemical Physics

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Articles you may be interested in (2014)], to deal with the interaction energy and microscopic components of the pressure tensor. We perform Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of the symmetrical mixture with different cut-off distances r c and in combination with the inhomogeneous long-range corrections. The pressure tensor is obtained using the mechanical (virial) and thermodynamic route. The liquid-liquid interfacial tension is also evaluated using three different procedures, the IrvingKirkwood method, the difference between the macroscopic components of the pressure tensor, and the test-area methodology. This allows to check the validity of the recent extensions presented to deal with the contributions due to long-range corrections for intermolecular energy and pressure tensor in the case of binary mixtures that exhibit liquid-liquid immiscibility. In addition to the pressure tensor and the surface tension, we also obtain density profiles and coexistence densities and compositions as functions of pressure, at a given temperature. According to our results, the main effect of increasing the cut-off distance r c is to sharpen the liquid-liquid interface and to increase the width of the biphasic coexistence region. Particularly interesting is the presence of a relative minimum in the total density profiles of the symmetrical mixture. This minimum is related with a desorption of the molecules at the interface, a direct consequence of a combination of the weak dispersive interactions between unlike species of the symmetrical binary mixture, and the presence of an interfacial region separating the two immiscible liquid phases in coexistence. C 2015 AIP Publishing LLC.[http://dx

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“…[3][4][5][6][7][8] g(h) is a restricted free energy, i.e., the free energy subject to the constraint that the thickness of the liquid layer adsorbed on the surfaces is h. A good discussion on the subject of restricted free energies can be found in Ref. 9.…”

Section: Introductionmentioning

confidence: 99%

“…The effective interface Hamiltonian (IH) model, [3][4][5][6] also referred to as the interface free energy model, describes the height profile of a mesoscopic liquid film on a substrate. One can find the equilibrium shape of a droplet by minimising the free energy functional…”

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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Capillary Fluctuations and Film-Height-Dependent Surface Tension of an Adsorbed Liquid Film

Cited by 32 publications

References 37 publications

Mesoscopic Hamiltonian for the fluctuations of adsorbed Lennard-Jones liquid films

Mesoscopic Hamiltonian for the fluctuations of adsorbed Lennard-Jones liquid films

Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture

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

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