Dresden 2009 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 25: Fluid dynamics II

DY 25.6: Vortrag

Donnerstag, 26. März 2009, 16:00–16:15, ZEU 118

Development of a hybrid simulation approach for microfluidics — •Martin Hecht, Jens Harting, and Calin Dan — Institute for Computational Physics, University of Stuttgart, 70569 Stuttgart, Germany

We have developed a hybrid molecular dynamics (MD) and lattice Boltzmann (LB) simulation method to simulate fluid flow for applications in microfluidics. MD is capable to take detailed interactions between a fluid and a solid surface into account. However, the time and length scales relevant for experimental setups are far above those reachable by MD simulations. Therefore, several mesoscopic simulation methods (LB, DPD, MPC…) have been developed, which can deal with larger system sizes and larger simulation times. They use a coarse grained description in which molecular details cannot be captured. In many cases it is unclear how interactions with the surrounding solid walls can be mapped to the coarse grained description. Therefore, we compare rheological data from MD simulations with data obtained in LB simulations and calibrate the interactions in the coarse grained (LB) description. Moreover, for cases in which such a coarse graining can not be applied close to the wall, we develop a hybrid simulation method which couples an MD region close to the wall with a LB region in the bulk. The interactions with the wall are treated in full molecular detail in the MD simulation whereas the fluid flow in the bulk is described on the coarse grained level of the LB simulation. Thus, the computational effort for the bulk can be reduced considerably while maintaining the full details of the fluid-wall interactions.