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Validation and Refinement of Unified Analytic Model for Flexible and Semiflexible Polymer Melt Entanglement
[Image: see text] We combine molecular dynamics simulations and topological analyses (TA) to validate and refine a recently proposed unified analytic model [Hoy, R. S.; Kröger, M. Phys. Rev. Lett.2020, 124, 147801] for the reduced entanglement length, tube diameter, and plateau modulus of polymer me...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9097689/ https://www.ncbi.nlm.nih.gov/pubmed/35571224 http://dx.doi.org/10.1021/acs.macromol.1c02597 |
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author | Dietz, Joseph D. Kröger, Martin Hoy, Robert S. |
author_facet | Dietz, Joseph D. Kröger, Martin Hoy, Robert S. |
author_sort | Dietz, Joseph D. |
collection | PubMed |
description | [Image: see text] We combine molecular dynamics simulations and topological analyses (TA) to validate and refine a recently proposed unified analytic model [Hoy, R. S.; Kröger, M. Phys. Rev. Lett.2020, 124, 147801] for the reduced entanglement length, tube diameter, and plateau modulus of polymer melts. While the functional forms of the previously published expressions are insensitive to the choice of the TA method and N(e)-estimator, obtaining better statistics and eliminating all known sources of systematic error in the N(e)-estimation alters their numerical coefficients. Our revised expressions quantitatively match bead–spring simulation data over the entire range of chain stiffnesses for which systems remain isotropic, semiquantitatively match all available experimental data for flexible, semiflexible, and stiff polymer melts (including new data for conjugated polymers that lie in a previously unpopulated stiffness regime), and outperform previously developed unified scaling theories. |
format | Online Article Text |
id | pubmed-9097689 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-90976892023-04-20 Validation and Refinement of Unified Analytic Model for Flexible and Semiflexible Polymer Melt Entanglement Dietz, Joseph D. Kröger, Martin Hoy, Robert S. Macromolecules [Image: see text] We combine molecular dynamics simulations and topological analyses (TA) to validate and refine a recently proposed unified analytic model [Hoy, R. S.; Kröger, M. Phys. Rev. Lett.2020, 124, 147801] for the reduced entanglement length, tube diameter, and plateau modulus of polymer melts. While the functional forms of the previously published expressions are insensitive to the choice of the TA method and N(e)-estimator, obtaining better statistics and eliminating all known sources of systematic error in the N(e)-estimation alters their numerical coefficients. Our revised expressions quantitatively match bead–spring simulation data over the entire range of chain stiffnesses for which systems remain isotropic, semiquantitatively match all available experimental data for flexible, semiflexible, and stiff polymer melts (including new data for conjugated polymers that lie in a previously unpopulated stiffness regime), and outperform previously developed unified scaling theories. American Chemical Society 2022-04-20 2022-05-10 /pmc/articles/PMC9097689/ /pubmed/35571224 http://dx.doi.org/10.1021/acs.macromol.1c02597 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/). |
spellingShingle | Dietz, Joseph D. Kröger, Martin Hoy, Robert S. Validation and Refinement of Unified Analytic Model for Flexible and Semiflexible Polymer Melt Entanglement |
title | Validation and Refinement of Unified Analytic Model
for Flexible and Semiflexible Polymer Melt Entanglement |
title_full | Validation and Refinement of Unified Analytic Model
for Flexible and Semiflexible Polymer Melt Entanglement |
title_fullStr | Validation and Refinement of Unified Analytic Model
for Flexible and Semiflexible Polymer Melt Entanglement |
title_full_unstemmed | Validation and Refinement of Unified Analytic Model
for Flexible and Semiflexible Polymer Melt Entanglement |
title_short | Validation and Refinement of Unified Analytic Model
for Flexible and Semiflexible Polymer Melt Entanglement |
title_sort | validation and refinement of unified analytic model
for flexible and semiflexible polymer melt entanglement |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9097689/ https://www.ncbi.nlm.nih.gov/pubmed/35571224 http://dx.doi.org/10.1021/acs.macromol.1c02597 |
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