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Spatial Organization of Slit-Confined Melts of Ring Polymers with Nonconserved Topology: A Lattice Monte Carlo Study
[Image: see text] We present Monte Carlo computer simulations for melts of semiflexible randomly knotted and randomly concatenated ring polymers on the fcc lattice and in slit confinement. Through systematic variation of the slit width at fixed melt density, we explore the influence of confinement o...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10569094/ https://www.ncbi.nlm.nih.gov/pubmed/37841537 http://dx.doi.org/10.1021/acs.macromol.3c01320 |
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author | Ubertini, Mattia Alberto Rosa, Angelo |
author_facet | Ubertini, Mattia Alberto Rosa, Angelo |
author_sort | Ubertini, Mattia Alberto |
collection | PubMed |
description | [Image: see text] We present Monte Carlo computer simulations for melts of semiflexible randomly knotted and randomly concatenated ring polymers on the fcc lattice and in slit confinement. Through systematic variation of the slit width at fixed melt density, we explore the influence of confinement on single-chain conformations and interchain interactions. We demonstrate that confinement makes chains globally larger and more elongated while enhancing both contacts and knottedness propensities. As for multichain properties, we show that ring–ring contacts decrease with the confinement, yet neighboring rings overlap more as confinement grows. These aspects are accompanied by a marked decrease in the links formed between pairs of neighboring rings. In connection with the quantitative relation between links and entanglements in polymer melts recently established by us [ M. A. Ubertini; A. RosaMacromolecules2023, 56, 3354–336237181245], we propose that confinement can be used to set polymer networks that act softer under mechanical stress and suggest a viable experimental setup to validate our results. |
format | Online Article Text |
id | pubmed-10569094 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-105690942023-10-13 Spatial Organization of Slit-Confined Melts of Ring Polymers with Nonconserved Topology: A Lattice Monte Carlo Study Ubertini, Mattia Alberto Rosa, Angelo Macromolecules [Image: see text] We present Monte Carlo computer simulations for melts of semiflexible randomly knotted and randomly concatenated ring polymers on the fcc lattice and in slit confinement. Through systematic variation of the slit width at fixed melt density, we explore the influence of confinement on single-chain conformations and interchain interactions. We demonstrate that confinement makes chains globally larger and more elongated while enhancing both contacts and knottedness propensities. As for multichain properties, we show that ring–ring contacts decrease with the confinement, yet neighboring rings overlap more as confinement grows. These aspects are accompanied by a marked decrease in the links formed between pairs of neighboring rings. In connection with the quantitative relation between links and entanglements in polymer melts recently established by us [ M. A. Ubertini; A. RosaMacromolecules2023, 56, 3354–336237181245], we propose that confinement can be used to set polymer networks that act softer under mechanical stress and suggest a viable experimental setup to validate our results. American Chemical Society 2023-09-28 /pmc/articles/PMC10569094/ /pubmed/37841537 http://dx.doi.org/10.1021/acs.macromol.3c01320 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Ubertini, Mattia Alberto Rosa, Angelo Spatial Organization of Slit-Confined Melts of Ring Polymers with Nonconserved Topology: A Lattice Monte Carlo Study |
title | Spatial Organization
of Slit-Confined Melts of Ring
Polymers with Nonconserved Topology: A Lattice Monte Carlo Study |
title_full | Spatial Organization
of Slit-Confined Melts of Ring
Polymers with Nonconserved Topology: A Lattice Monte Carlo Study |
title_fullStr | Spatial Organization
of Slit-Confined Melts of Ring
Polymers with Nonconserved Topology: A Lattice Monte Carlo Study |
title_full_unstemmed | Spatial Organization
of Slit-Confined Melts of Ring
Polymers with Nonconserved Topology: A Lattice Monte Carlo Study |
title_short | Spatial Organization
of Slit-Confined Melts of Ring
Polymers with Nonconserved Topology: A Lattice Monte Carlo Study |
title_sort | spatial organization
of slit-confined melts of ring
polymers with nonconserved topology: a lattice monte carlo study |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10569094/ https://www.ncbi.nlm.nih.gov/pubmed/37841537 http://dx.doi.org/10.1021/acs.macromol.3c01320 |
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