Dresden 2020 – wissenschaftliches Programm
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CPP 85.3: Vortrag
Donnerstag, 19. März 2020, 10:15–10:30, ZEU 222
The role of entanglements in non-equilibrium polymer films — •Hsiao-Ping Hsu and Kurt Kremer — Max Planck Institute for Polymer Research, Mainz, Germany
Equilibrating polymer melts containing highly entangled large polymer chains in confinement or with free surfaces is a challenge for computer simulations. We approach this problem by first studying polymer melts based on the soft-sphere coarse-grained model confined between two soft repulsive walls at a distance compatible with the simulation box of bulk melts in equilibrium and keeping the periodic boundary conditions in the directions parallel to the walls. Then we apply the backmapping methodology to reinsert the underlying microscopic details of the bead-spring model. Turning off the wall potential, the monomer density of confined polymer melts in equilibrium is kept at the bulk density even near the walls. By removing the walls we can study free standing, highly entangled polymer films. We start to stretch the initial films into two directions parallel to the free surfaces, and shrink the thickness of films, while keeping the surface pressure at zero. Finally, we quench the thin polymer films below the glass transition temperature to freeze the structure and analyze the local morphology.