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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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Detalles Bibliográficos
Autor principal: Wang, Qiang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
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).
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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