SKM 2023 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 20: Polymer and Molecular Dynamics, Friction and Rheology

CPP 20.6: Talk

Tuesday, March 28, 2023, 11:00–11:15, ZEU 255

Equilibration of free-standing films of highly entangled polymer melts — •Hsiao-Ping Hsu and Kurt Kremer — Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128, Mainz, Germany

Equilibrating confined and free-standing films of highly entangled polymer melts is a challenge for computer simulations. We approach this problem by first studying polymer melts based on a soft-sphere coarse-grained model confined between two walls. The distance of the walls is compatible with the simulation box of bulk melts in equilibrium, while periodic boundary conditions in the directions parallel to the walls are kept. Then we successively insert more fine grained polymer representations until the underlying microscopic details of the bead-spring model are reached. Tuning the wall potential, the monomer density of confined polymer melts in equilibrium is kept at bulk melt density even near the walls. Switching to another recently developed variant of the bead-spring model we can study melts at zero pressure [1] and study free-standing polymer films [2]. Furthermore, this also allows us to study free-standing films under strain and analyze the influence of entanglements on the local film morphology.

[1] H.-P. Hsu, K. Kremer, J. Chem. Phys. 150, 091101 (2019); 150, 159902 (2019).

[2] H.-P. Hsu, K. Kremer, J. Chem. Phys. 153, 144902 (2020); 156, 019901 (2022).