Berlin 2012 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 36: Wetting, Micro and nanofluidics I
CPP 36.9: Vortrag
Donnerstag, 29. März 2012, 17:30–17:45, C 264
Parameter passing between Molecular Dynamics and thin film hydrodynamics — •Nikita Tretyakov1, Marcus Müller1, Desislava Todorova2, and Uwe Thiele2 — 1Institut für Theoretische Physik, Georg-August-Universität, Göttingen, Germany — 2Department of Mathematical Sciences, Loughborough University, Loughborough, UK
First, we study the wetting properties of coarse-grained polymer liquids by Molecular Dynamics (MD) simulation. The system consist of a LJ-polymer liquid on a fcc lattice substrate. The temperature is controlled by a DPD thermostat, which locally conserves momentum. The values of the contact angle are dictated by the strength of the substrate-liquid interaction.
At small thicknesses of a polymer film the interaction of the substrate-liquid and liquid-vapor interfaces can be expressed by the Derjaguin (or disjoining) pressure. In the MD simulations we measure the Derjaguin pressure and the surface tension through the anisotropy of the pressure tensor using a slab geometry. The Derjaguin pressure and surface tension are then employed to predict the shape of droplets using two continuum models that correspond to the static limit of a hydrodynamic thin film equation in full-curvature and long-wave formulation, respectively. The results are compared to the averaged profiles in particle simulation.
We acknowledge support by the EU (PITN-GA-2008-214919).