Berlin 2018 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 38: Modeling and Simulation of Soft Matter II (joint session CPP/DY)
CPP 38.6: Talk
Wednesday, March 14, 2018, 11:15–11:30, C 230
Mapping onto ideal chains profoundly overestimates self-entanglements in polymer melts — •Hendrik Meyer1, Eric Horwath2, and Peter Virnau2 — 1Institut Charles Sadron, CNRS and Université de Strasbourg — 2Institut f. Physik, Universität Mainz
In polymer physics it is typically assumed that excluded volume interactions are effectively screened in polymer melts. Hence, chains could be described by an effective random walk. In this letter, we show that this mapping is problematic by analyzing the occurrence of knots, their spectrum and sizes in polymer melts, corresponding random walks and chains in dilute solution. The effective random walk severely overrates the occurrence of knots and their complexity, particularly when compared to melts of flexible chains, indicating that non-trivial effects due to remnants of self-avoidance still play a significant role for the chain lengths considered in this numerical study. For melts of semiflexible chains, the effect is less pronounced. In addition, we find that chains in a melt are very similar in structure and topology to dilute single chains close to the collapse transition, which indicates that the latter are also not well-represented by random walks. We finally show that typical equilibration procedures are well-suited to relax the topology in melts. [1] arXiv:1710.11077