Regensburg 2016 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 57: Polymer Dynamics and Rheology (joint session CPP/DY, organized by CPP)

CPP 57.7: Talk

Thursday, March 10, 2016, 16:45–17:00, H40

Static and dynamic properties of polymer melts: equilibrium and non-equilibrium molecular dynamics studies — •Hsiao-Ping Hsu and Kurt Kremer — Max Planck Institute for Polymer Research

We present a detailed study of the static and dynamic behavior of semiflexible polymer chains in a melt starting from the previously obtained fully equilibrated high molecular weight polymer melts by a hierarchical strategy. For semiflexible chains in a melt, we see that results of the mean square internal distance, the probability distributions of the end-to-end distance, and the chain structure factor are all described very well by the theoretical predictions for ideal chains to some extent. We examine the motion of monomers in polymer melts by molecular dynamic (MD) simulations using the ESPResSo++ package. The scaling predictions of the mean square displacement of monomers based on the Rouse model, and the reptation theory are verified, and the related characteristic relaxation time scales are determined. We also check the topological structures of polymer chains through the primitive path analysis (PPA), and give the evidence that the entanglement length determined through PPA in the standard expression of the plateau modules is consistent with the value obtained from stresses using the Green-Kubo relation. Finally, the non-linear viscoelastic properties of deformed polymer melts after a step uniaxial elongation and the conformational changes of chains during the relaxation process are investigated through a non-equilibrium MD study. We acknowledge the cooperation of G. Zhang, T. Stuehn, and K. Ch. Daoulas.