Semi-infinite boundary conditions for the simulation of interfaces: The Ar/CO2(s) model revisited

Gregorio, Rocío de; Benet, Jorge; Katcho, Nebil A.; Blas, Felipe J.; MacDowell, Luis G.

doi:10.1063/1.3692608

Cited by 22 publications

(38 citation statements)

References 62 publications

(92 reference statements)

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“…3(a) and 3(b), give very good agreement with (15) for any r c 4σ and provide the value γ LR lv σ 2 /A LR = 0.038 for the (extrapolated) system with the full LR dispersion forces. So our estimation of the surface tension for a (full range) LJ fluid at T * = 0.763, is βγ LR lv σ 2 ≈ 1.29, in good agreement with reported results [37]. For systems with shorter tails (r c 4σ ) the simulation results show the presence of a next-to-leading correction, proportional to 1/r 4 c that would arise if we go beyond the simplest kink approximation for the density profile used in (10).…”

Section: A Surface Thermodynamicsupporting

confidence: 78%

Effect of dispersion forces on the capillary-wave fluctuations of liquid surfaces

2014

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We present molecular dynamics evidence for the nonanalytic effects of the long-range dispersion forces on the capillary waves fluctuations of a Lennard-Jones liquid surface. The results of the intrinsic sampling method, for the analysis of the instantaneous interfacial shape, are obtained in large systems for several cut-off distances of the potential tail, and they show good agreement with the theoretical prediction by Napiórkowski and Dietrich, based on a density functional analysis. The enhancement of the capillary waves is quantified to be within 1% for a simple liquid near its triple point.

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Section: A Surface Thermodynamicsupporting

confidence: 78%

Effect of dispersion forces on the capillary-wave fluctuations of liquid surfaces

2014

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“…This prevents a quantitative comparison between our results with existing simulation results for continuum models, such as those in Refs. [16][17][18][19][20][21][22][23]. However, since we do find good qualitative agreement, we are currently applying the method using continuum (FMT) DFT.…”

Section: Discussionmentioning

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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“…In this paper, we will review studies of the capillary wave fluctuations of adsorbed films performed over the last years, and describe recent findings which shed some light on the conjectured dependence of the surface tension with film height [52,53,45].…”

Section: Introductionmentioning

confidence: 99%

Disjoining pressure and the film-height-dependent surface tension of thin liquid films: New insight from capillary wave fluctuations

MacDowell

Benet

Katcho

et al. 2014

Advances in Colloid and Interface Science

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In this paper we review simulation and experimental studies of thermal capillary wave fluctuations as an ideal means for probing the underlying disjoining pressure and surface tensions, and more generally, fine details of the Interfacial Hamiltonian Model. We discuss recent simulation results that reveal a film-height-dependent surface tension not accounted for in the classical Interfacial Hamiltonian Model. We show how this observation may be explained bottom-up from sound principles of statistical thermodynamics and discuss some of its implications.

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Semi-infinite boundary conditions for the simulation of interfaces: The Ar/CO2(s) model revisited

Cited by 22 publications

References 62 publications

Effect of dispersion forces on the capillary-wave fluctuations of liquid surfaces

Effect of dispersion forces on the capillary-wave fluctuations of liquid surfaces

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

Disjoining pressure and the film-height-dependent surface tension of thin liquid films: New insight from capillary wave fluctuations

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