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Correlations in Hard- and Soft-Core Generic Polymer Models
Generic polymer models capturing the chain connectivity and the non-bonded excluded-volume interactions between polymer segments can be classified into hard- and soft-core models depending on their non-bonded pair potential. Here we compared the correlation effects on the structural and thermodynami...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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MDPI
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10007592/ https://www.ncbi.nlm.nih.gov/pubmed/36904420 http://dx.doi.org/10.3390/polym15051180 |
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author | Wang, Qiang |
author_facet | Wang, Qiang |
author_sort | Wang, Qiang |
collection | PubMed |
description | Generic polymer models capturing the chain connectivity and the non-bonded excluded-volume interactions between polymer segments can be classified into hard- and soft-core models depending on their non-bonded pair potential. Here we compared the correlation effects on the structural and thermodynamic properties of the hard- and soft-core models given by the polymer reference interaction site model (PRISM) theory, and found different behaviors of the soft-core models at large invariant degree of polymerization (IDP) depending on how IDP is varied. We also proposed an efficient numerical approach, which enables us to accurately solve the PRISM theory for chain lengths as large as 10(6). |
format | Online Article Text |
id | pubmed-10007592 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-100075922023-03-12 Correlations in Hard- and Soft-Core Generic Polymer Models Wang, Qiang Polymers (Basel) Communication Generic polymer models capturing the chain connectivity and the non-bonded excluded-volume interactions between polymer segments can be classified into hard- and soft-core models depending on their non-bonded pair potential. Here we compared the correlation effects on the structural and thermodynamic properties of the hard- and soft-core models given by the polymer reference interaction site model (PRISM) theory, and found different behaviors of the soft-core models at large invariant degree of polymerization (IDP) depending on how IDP is varied. We also proposed an efficient numerical approach, which enables us to accurately solve the PRISM theory for chain lengths as large as 10(6). MDPI 2023-02-26 /pmc/articles/PMC10007592/ /pubmed/36904420 http://dx.doi.org/10.3390/polym15051180 Text en © 2023 by the author. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Communication Wang, Qiang Correlations in Hard- and Soft-Core Generic Polymer Models |
title | Correlations in Hard- and Soft-Core Generic Polymer Models |
title_full | Correlations in Hard- and Soft-Core Generic Polymer Models |
title_fullStr | Correlations in Hard- and Soft-Core Generic Polymer Models |
title_full_unstemmed | Correlations in Hard- and Soft-Core Generic Polymer Models |
title_short | Correlations in Hard- and Soft-Core Generic Polymer Models |
title_sort | correlations in hard- and soft-core generic polymer models |
topic | Communication |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10007592/ https://www.ncbi.nlm.nih.gov/pubmed/36904420 http://dx.doi.org/10.3390/polym15051180 |
work_keys_str_mv | AT wangqiang correlationsinhardandsoftcoregenericpolymermodels |