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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...

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Autores principales: Ubertini, Mattia Alberto, Rosa, Angelo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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.
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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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