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Clustering of Entanglement Points in Highly Strained Polymer Melts

[Image: see text] Polymer melts undergoing large deformation by elongation are studied by molecular dynamics simulations of bead–spring chains in melts. By applying a primitive path analysis to strongly deformed polymer melts, the role of topological constraints in highly entangled polymer melts is...

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Autores principales: Hsu, Hsiao-Ping, Kremer, Kurt
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6740293/
https://www.ncbi.nlm.nih.gov/pubmed/31534275
http://dx.doi.org/10.1021/acs.macromol.9b01120
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author Hsu, Hsiao-Ping
Kremer, Kurt
author_facet Hsu, Hsiao-Ping
Kremer, Kurt
author_sort Hsu, Hsiao-Ping
collection PubMed
description [Image: see text] Polymer melts undergoing large deformation by elongation are studied by molecular dynamics simulations of bead–spring chains in melts. By applying a primitive path analysis to strongly deformed polymer melts, the role of topological constraints in highly entangled polymer melts is investigated and quantified. We show that the overall, large scale conformations of the primitive paths (PPs) of stretched chains follow affine deformation while the number and the distribution of entanglement points along the PPs do not. Right after deformation, PPs of chains retract in both directions parallel and perpendicular to the elongation. Upon further relaxation we observe a long-lived clustering of entanglement points. Together with the delayed relaxation time this leads to a metastable inhomogeneous distribution of topological constraints in the melts.
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spelling pubmed-67402932019-09-16 Clustering of Entanglement Points in Highly Strained Polymer Melts Hsu, Hsiao-Ping Kremer, Kurt Macromolecules [Image: see text] Polymer melts undergoing large deformation by elongation are studied by molecular dynamics simulations of bead–spring chains in melts. By applying a primitive path analysis to strongly deformed polymer melts, the role of topological constraints in highly entangled polymer melts is investigated and quantified. We show that the overall, large scale conformations of the primitive paths (PPs) of stretched chains follow affine deformation while the number and the distribution of entanglement points along the PPs do not. Right after deformation, PPs of chains retract in both directions parallel and perpendicular to the elongation. Upon further relaxation we observe a long-lived clustering of entanglement points. Together with the delayed relaxation time this leads to a metastable inhomogeneous distribution of topological constraints in the melts. American Chemical Society 2019-08-29 2019-09-10 /pmc/articles/PMC6740293/ /pubmed/31534275 http://dx.doi.org/10.1021/acs.macromol.9b01120 Text en Copyright © 2019 American Chemical Society This is an open access article published under a Creative Commons Attribution (CC-BY) License (http://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html) , which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
spellingShingle Hsu, Hsiao-Ping
Kremer, Kurt
Clustering of Entanglement Points in Highly Strained Polymer Melts
title Clustering of Entanglement Points in Highly Strained Polymer Melts
title_full Clustering of Entanglement Points in Highly Strained Polymer Melts
title_fullStr Clustering of Entanglement Points in Highly Strained Polymer Melts
title_full_unstemmed Clustering of Entanglement Points in Highly Strained Polymer Melts
title_short Clustering of Entanglement Points in Highly Strained Polymer Melts
title_sort clustering of entanglement points in highly strained polymer melts
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6740293/
https://www.ncbi.nlm.nih.gov/pubmed/31534275
http://dx.doi.org/10.1021/acs.macromol.9b01120
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