SKM 2021 – wissenschaftliches Programm
CPP 6.22: Poster
Dienstag, 28. September 2021, 17:30–19:30, P
Controlling the dynamics of soft, coarse-grained polymer fluids at surfaces — •Pritam Kumar Jana1, Petra Bacova2, Ludwig Schneider1, Vangelis Harmandaris2, Patrycja Polinska3, Craig Burkhard4, and Marcus Müller1 — 1Institute for Theoretical Physics, University of Goettingen — 2Institute of Applied and Computational Mathematics, Foundation for Research and Technology-Hellas, Heraklion, Greece — 3Goodyear S.A., Colmar-Berg L-7750, Luxembourg — 4The Goodyear Tire and Rubber Company, Akron, Ohio 44305, United States
The rheological properties of composites derived from fillers in a polymer matrix depend on particle size, filler loading, and dispersion, as well as the interfacial interaction between the fillers and polymer matrix. For the coarse-grained modeling of such systems, it is crucial to pay attention to the fluid flow past the solid filler surface because the classical no-slip hydrodynamic boundary condition does not hold on the micro-and nanoscopic length scale. Instead, the flow is characterized by a microscopically small but finite slip length. To explore the dynamics and slippage, we perform both atomistic and highly coarse-grained (hCG) simulations. In the atomistic simulations, we study the dynamics of polybutadiene close to a silica surface. In the hCG scale, since the solid surface appears smooth, special simulation techniques are required to generate friction at the solid-fluid contact and control slippage. We devise a simulation strategy that can reproduce the dynamics of the polymers close to the wall as seen in the atomistic simulations. The parametrized hCG model, which is devised by comparison with the atomistic simulations, allows the exploration of the dynamics and slippage of polymers with a wide range of molecular weights.