Berlin 2018 – scientific programme
Parts | Days | Selection | Search | Updates | Downloads | Help
DY: Fachverband Dynamik und Statistische Physik
DY 27: Microfluidics
DY 27.2: Talk
Tuesday, March 13, 2018, 11:30–11:45, BH-N 128
Molecular dynamics simulations in hybrid particle-continuum schemes: Pitfalls and caveats — •Stefanie Stalter1, Leonid Yelash2, Nehzat Emamy3, Maria Lukáčová-Medvid’ová2, and Peter Virnau1 — 1Institute of Physics, Johannes Gutenberg University, Staudingerweg 9, 55128 Mainz, Germany — 2Institute of Mathematics, Johannes Gutenberg University, Staudingerweg 9, 55128 Mainz, Germany — 3Institute for Parallel and Distributed Systems, University of Stuttgart, Universitätsstraße 38, Stuttgart, Germany
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations typically pose a computational bottleneck. We found that it is preferable to simulate many small systems as opposed to a few large systems, and that a choice of a simple isokinetic thermostat is typically sufficient while thermostats such as Lowe-Andersen allow for simulations at elevated viscosity. We present suitable choices for time steps and finite-size effects which arise in the limit of very small simulation boxes. [1]
[1] S.Stalter et al., doi:10.1016/j.cpc.2017.10.016, CPC (2017)