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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 50: Poster Session III

CPP 50.36: Poster

Dienstag, 17. März 2020, 14:00–16:00, P1C

Tunable-slip boundary for the soft coarse-grained model of polymer fluid — •Pritam Kumar Jana, Ludwig Schneider, Veronica Chappa, and Marcus Müller — Institut für Theoretische Physik, Universität Göttingen, Germany

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 flows past the solid filler surface because 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 tailor the hydrodynamic boundary condition, we have implemented a strategy by forming dynamic bonds between the solid filler surface and polymer beads, using a grand-canonical Monte Carlo approach. Polymers are modeled as highly coarse-grained segments with soft potentials, including reduced extensibility for strong elongations. Entanglements between polymers are represented by slip-springs [1]. We perform molecular dynamics simulations in conjunction with a dissipative particle dynamics (DPD) thermostat. We successfully demonstrate that the equilibrium properties, e.g., density profile close to the wall, are independent of the number of dynamic bonds and explore the relation between the density of dynamic bonds and hydrodynamic boundary condition.

References 1. Chappa et al., Physical Review Letters 109 148302 (2012)