Molecular Dynamics Simulation of Prewetting

Toxværd, Søren

doi:10.1021/jp073665x

Cited by 32 publications

(37 citation statements)

References 31 publications

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“…Then, using Eq. (15) for the interaction of a semi-infinite slab of phase β on a particle of phase α, one can readily calculate the energy per unit area that two semi-infinite slabs of α and β a distance apart feel 7…”

Section: Discussionmentioning

confidence: 99%

“…As a result, most studies of adsorbed fluids resort to a plain truncation of fluid-fluid forces, without any attempt to correct for the missing interactions. [8][9][10][11][12][13][14][15][16][17][18] Already a while ago, Mansfield and Theodorou pointed out that truncating r −6 fluid-fluid interactions in systems where a z −3 fluid-wall potential is employed would have the effect of considerably favoring adhesive over cohesive interactions, and hence, very much affect the work of adhesion of adsorbed polymer films. 19,20 In order to remedy this problem, they developed a method for the calculation of tail corrections of adsorbed fluids.…”

Section: Introductionmentioning

confidence: 99%

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

Gregorio

Benet

Katcho

et al. 2012

The Journal of Chemical Physics

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We propose a method to account for the long tail corrections of dispersive forces in inhomogeneous systems. This method deals separately with the two interfaces that are usually present in a simulation setup, effectively establishing semi-infinite boundary conditions that are appropriate for the study of the interface between two infinite bulk phases. Using the wandering interface method, we calculate surface free energies of vapor-liquid, wall-liquid, and wall-vapor interfaces for a model of Lennard-Jones argon adsorbed on solid carbon dioxide. The results are employed as input to Young's equation, and the wetting temperature located. This estimate is compared with predictions from the method of effective interface potentials and good agreement is found. Our results show that truncating Ar-Ar interactions at two and a half molecular diameters results in a dramatic decrease of the wetting temperature of about 40%.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

Gregorio

Benet

Katcho

et al. 2012

The Journal of Chemical Physics

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“…we use two well-studied glass-forming models to investigate the avalanche behavior within elastic regime: one is 2D Lenard-Jones binary model [34], and the other is 3D Lenard-Jones binary model [36] with force shift [37]. All the units are reduced by the mass m, length scale σ, and energy .…”

Section: A Sample Preparationmentioning

confidence: 99%

Elastic avalanches reveal marginal behavior in amorphous solids

Shang

Guan

Barrat

2019

Proc. Natl. Acad. Sci. U.S.A.

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Mechanical deformation of amorphous solids can be described as consisting of an "elastic" in which the stress increases linearly with strain, up to a yield point at which the solid either fractures or starts deforming plastically. It is well established, however, that the apparent linearity of stress with strain is actually a proxy for a much more complex behavior, with a microscopic plasticity that is reflected in diverging nonlinear elastic coefficients [1,2]. Very generally, the complex structure of the energy landscape is expected to induce a singular response to small perturbations. In the athermal quasistatic regime, this response manifests itself in the form of a scale free plastic activity.The distribution of the corresponding avalanches should reflect, according to theoretical mean field calculations [3], the geometry of phase space in the vicinity of a typical local minimum. In this work, we characterize this distribution for simple models of glass forming systems, and we find that its scaling is compatible with the mean field predictions for systems above the jamming transition.These systems exhibit marginal stability, and scaling relations that hold in the stationary state are examined and confirmed in the elastic regime. By studying the respective influence of system size and age, we suggest that marginal stability is systematic in the thermodynamic limit.

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“…Liquid drops are investigated at temperatures between T = 0.65 and 0.95 ε/k, covering most of the range between the triple point temperature (which is ≈ 0.55 according to Bolhuis and Chandler [72], ≈ 0.618 as determined by Toxvaerd [73] and ≈ 0.65 ε/k according to van Meel et al [65]) and the critical temperature which several independent studies have consistently obtained as 1.08 ε/k for the LJTS fluid [25,74,75]. The Verlet leapfrog algorithm is employed to solve the classical equations of motion numerically with an integration time step of 0.002 in Lennard-Jones time units, i.e., σ m/ε, where m is the mass of a particle.…”

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confidence: 99%

Excess equimolar radius of liquid drops

et al. 2012

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The curvature dependence of the surface tension is related to the excess equimolar radius of liquid drops, i.e., the deviation of the equimolar radius from that defined with the macroscopic capillarity approximation. Based on the Tolman [J. Chem. Phys. 17, 333 (1949)] approach and its interpretation by Nijmeijer et al. [J. Chem. Phys. 96, 565 (1991)], the surface tension of spherical interfaces is analysed in terms of the pressure difference due to curvature. In the present study, the excess equimolar radius, which can be obtained directly from the density profile, is used instead of the Tolman length. Liquid drops of the truncated-shifted Lennard-Jones fluid are investigated by molecular dynamics simulation in the canonical ensemble, with equimolar radii ranging from 4 to 33 times the Lennard-Jones size parameter σ. In these simulations, the magnitudes of the excess equimolar radius and the Tolman length are shown to be smaller than σ/2. Other methodical approaches, from which mutually contradicting findings have been reported, are critically discussed, outlining possible sources of inaccuracy.

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Molecular Dynamics Simulation of Prewetting

Cited by 32 publications

References 31 publications

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

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

Elastic avalanches reveal marginal behavior in amorphous solids

Excess equimolar radius of liquid drops

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