Contact Angle Dependence on the Fluid−Wall Dispersive Energy

Horsch, Martin; Heitzig, Martina; Dan, Calin; Harting, Jens; Hasse, Hans; Vrabec, Jadran

doi:10.1021/la1008363

Cited by 27 publications

(31 citation statements)

References 36 publications

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“…see the data of Horsch et al 37 in Figure S.3 in the supporting information). Therefore, the studies of Bucior et al 18 and Horsch et al 37 are not further discussed here. Furthermore, there are studies that basically mimic one of the models discussed here for the purpose of comparison.…”

Section: Discussionmentioning

confidence: 88%

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Contact Angle of Sessile Drops in Lennard-Jones Systems

et al. 2014

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Molecular dynamics simulations are used for studying the contact angle of nanoscale sessile drops on a planar solid wall in a system interacting via the truncated and shifted Lennard-Jones potential. The entire range between total wetting and dewetting is investigated by varying the solid-fluid dispersive interaction energy. The temperature is varied between the triple point and the critical temperature. A correlation is obtained for the contact angle in dependence of the temperature and the dispersive interaction energy. Size effects are studied by varying the number of fluid particles at otherwise constant conditions, using up to 150,000 particles. For particle numbers below 10,000, a decrease of the contact angle is found. This is attributed to a dependence of the solid-liquid surface tension on the droplet size. A convergence to a constant contact angle is observed for larger system sizes. The influence of the wall model is studied by varying the density of the wall. The effective solid-fluid dispersive interaction energy at a contact angle of θ = 90° is found to be independent of temperature and to decrease linearly with the solid density. A correlation is developed that describes the contact angle as a function of the dispersive interaction, the temperature, and the solid density. The density profile of the sessile drop and the surrounding vapor phase is described by a correlation combining a sigmoidal function and an oscillation term.

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Section: Discussionmentioning

confidence: 88%

“…One by Bucior et al 18 who have investigated systems with only a single layer of wall interaction sites, arranged in a closest hexagonal packing. In the study of Horsch et al, 37 the wall model was meant to represent graphite. Both wall models are characterized by a high lateral density.…”

Section: Discussionmentioning

confidence: 99%

Contact Angle of Sessile Drops in Lennard-Jones Systems

et al. 2014

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“…49,[53][54][55][56] The ls1 mardyn program was furthermore employed to investigate fluid flow through nanoporous membrane materials 57 and adsorption phenomena such as the fluid-solid contact angle in dependence on the fluid-wall interaction. 12,58 Scenario generators for ls1 mardyn are available both internally, i.e. without hard disk input/output, and as external executables.…”

Section: Introductionmentioning

confidence: 99%

ls1 mardyn: The Massively Parallel Molecular Dynamics Code for Large Systems

Niethammer

Becker

Bernreuther

et al. 2014

J. Chem. Theory Comput.

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122

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The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable code, optimized for massively parallel execution on supercomputing architectures, and currently holds the world record for the largest molecular simulation with over four trillion particles. It enables the application of pair potentials to length and time scales which were previously out of scope for molecular dynamics simulation. With an efficient dynamic load balancing scheme, it delivers high scalability even for challenging heterogeneous configurations. * To whom correspondence should be addressed † High Performance Computing Center Stuttgart (HLRS), Germany ‡ Laboratory of Engineering Thermodynamics (LTD), Univ. of Kaiserslautern, Germany ¶ Scientific Computing in Computer Science (SCCS), TU München, Germany § Thermodynamics and Energy Technology (ThEt), Univ. of Paderborn, Germany 1 Presently, multi-center rigid potential models based on Lennard-Jones sites, point charges and higher-order polarities are supported. Due to its modular design, ls1 mardyn can be extended to new physical models, methods, and algorithms, allowing future users to tailor it to suit their respective needs. Possible applications include scenarios with complex geometries, e.g.for fluids at interfaces, as well as non-equilibrium molecular dynamics simulation of heat and mass transfer.

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“…[12][13][14] Limiting this brief literature review to topics most relevant to the current paper (MD of LJ fluids, drops on substrates, and pore-scale modeling in oil recovery), there is significant activity over the past 10 years. Phase behavior of LJ fluids, 15 their transport coefficients, 16 and their interaction with solid substrates [17][18][19] have been reported in a variety of ways and situations, including deformation of drops on surfaces due to force fields. 20 Interaction between liquids and substrates is also of key importance in the formation and rupture of liquid bridges.…”

Section: Introductionmentioning

confidence: 99%

Droplets sliding over shearing surfaces studied by molecular dynamics

Derksen

2015

AIChE Journal

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in Wiley Online Library (wileyonlinelibrary.com) Through molecular dynamics, the sliding motion of a liquid drop embedded in another liquid over a substrate as a result of a shear flow is studied. The two immiscible Lennard-Jones liquids have the same density and viscosity. The system is isothermal. Viscosity, surface tension, and static contact angles follow from calibration simulations. Sliding speeds and drop deformations (in terms of dynamic contact angles) are determined as a function of the shear rate. The latter is nondimensionalized as a capillary number (Ca) that has been varied in the range 0.02-0.64. For Ca up to 0.32, sliding speeds are approximately linear in Ca. For larger Ca, very strong droplet deformations are observed.

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Contact Angle Dependence on the Fluid−Wall Dispersive Energy

Cited by 27 publications

References 36 publications

Contact Angle of Sessile Drops in Lennard-Jones Systems

Contact Angle of Sessile Drops in Lennard-Jones Systems

ls1 mardyn: The Massively Parallel Molecular Dynamics Code for Large Systems

Droplets sliding over shearing surfaces studied by molecular dynamics

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