Parameter passing between Molecular Dynamics and continuum models for droplets on solid substrates - The static case

Abstract

We study equilibrium properties of polymer films and droplets on a solid substrate employing particle-based simulation techniques (Molecular Dynamics) and a continuum description. Parameter-passing techniques are explored that facilitate a detailed comparison of the two models. In particular, the liquid-vapor, solid-liquid and solid-vapor interface tensions, and the Derjaguin or disjoining pressure are determined by Molecular Dynamics simulations. This information is then introduced into continuum descriptions accounting for (i) the full curvature and (ii) a long-wave approximation of the curvature (thin film model). A comparison of the dependence of the contact angle on droplet size indicates that the theories agree well if the contact angles are defined in a compatible manner.

34 pages, 13 figures

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Cited by in corpus (21)

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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
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• Films, layers and droplets: The effect of near-wall fluid structure on spreading dynamics
• Gradient dynamics model for drops spreading on polymer brushes
• Dynamical density functional theory for the evaporation of droplets of nanoparticle suspension
• Stick-slip Dynamics in the Forced Wetting of Polymer Brushes
• Crystallisation of soft matter under confinement at interfaces and in wedges
• Comparing kinetic Monte Carlo and Thin-Film Modeling of Transversal Instabilities of Ridges on Patterned Substrates
• Thermal fluctuations of an interface near a contact line
• Modelling the evaporation of nanoparticle suspensions from heterogeneous surfaces
• Binding potential and wetting behaviour of binary liquid mixtures on surfaces
• Nudged Elastic Band calculation of the binding potential for liquids at interfaces
• Kinetic Monte Carlo and hydrodynamic modelling of droplet dynamics on surfaces, including evaporation and condensation
• Stability of thin liquid films and sessile droplets under confinement
• Binding potentials for vapour nanobubbles on surfaces using density functional theory