Berlin 2012 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 22: Posters I

DY 22.8: Poster

Mittwoch, 28. März 2012, 17:00–19:00, Poster A

Modelling Electrokinetic Phenomena with Lattice-Boltzmann and explicit Ions — •Georg Rempfer, Stefan Kesselheim, Dominic Röhm, and Christian Holm — Institute for Computational Physics, University of Stuttgart, 70569 Stuttgart, Germany

We report that we can successfully simulate electrokinetic phenomena like electro-osmotic flow in arbitrary geometries utilizing coarse-grained molecular dynamics simulations. We use point like particles to represent the ions, which interact via Lennard-Jones and Coulomb potentials. The long ranged Coulomb contribution is calculated with the P3M algorithm. To incorporate the hydrodynamic particle-particle and particle-wall interactions, we couple the point particles to a GPU accelerated, thermalized lattice-Boltzmann fluid. All implementations are readily available in the ESPResSo simulation package. With this method, we can successfully reproduce results obtained via the electrokinetic equations as demonstrated with slit-pore and cylindrical systems and we are able to treat systems beyond the validity of the electrokinetic equations like systems including multivalent ions.