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Multiscale approach to equilibrating model polymer melts

  • We present an effective and simple multiscale method for equilibrating Kremer Grest model polymer melts of varying stiffness. In our approach, we progressively equilibrate the melt structure above the tube scale, inside the tube and finally at the monomeric scale. We make use of models designed to be computationally effective at each scale. Density fluctuations in the melt structure above the tube scale are minimized through a Monte Carlo simulated annealing of a lattice polymer model. Subsequently the melt structure below the tube scale is equilibrated via the Rouse dynamics of a force-capped Kremer-Grest model that allows chains to partially interpenetrate. Finally the Kremer-Grest force field is introduced to freeze the topological state and enforce correct monomer packing. We generate 15 melts of 500 chains of 10.000 beads for varying chain stiffness as well as a number of melts with 1.000 chains of 15.000 monomers. To validate the equilibration process we study the time evolution of bulk, collective, and single-chain observables at the monomeric, mesoscopic, and macroscopic length scales. Extension of the present method to longer, branched, or polydisperse chains, and/or larger system sizes is straightforward.

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Metadaten
Author:Carsten Svaneborg, Hossein Ali Karimi-Varzaneh, Nils HojdisORCiD, Franz Fleck, Ralf Everaers
DOI:https://doi.org/10.1103/PhysRevE.94.032502
ISSN:2470-0053
Parent Title (English):Physical Review E
Publisher:AIP Publishing
Place of publication:Melville, NY
Document Type:Article
Language:English
Year of Completion:2016
Date of the Publication (Server):2020/07/23
Volume:94
Issue:032502
Link:https://doi.org/10.1103/PhysRevE.94.032502
Zugriffsart:bezahl
Institutes:FH Aachen / Fachbereich Chemie und Biotechnologie
FH Aachen / Institut fuer Angewandte Polymerchemie
collections:Verlag / AIP Publishing