Coarse-Grained Simulations of Thermosensitive Polymer Nanocomposites

Nanogels (as well as other polymer networks) can absorb nanoparticles that give them new properties and expand their application possibilities. The resulting hybrid entities constitute a kind of polymer nanocomposites, which have become an emerging area of research. In this work, coarse-grained simu...

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Detalles Bibliográficos
Autores: Ramos-Tejada, María Del Mar, Martín-Molina, Alberto, Montesinos, Daniel, Pérez-Mas, Luis, Quesada-Pérez, Manuel
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2026
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/424700
Acceso en línea:http://hdl.handle.net/10261/424700
https://api.elsevier.com/content/abstract/scopus_id/105030929937
Access Level:acceso abierto
Palabra clave:Absorption
Nanocomposites
Nanogels
Nanoparticles
Polymers
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spelling Coarse-Grained Simulations of Thermosensitive Polymer NanocompositesRamos-Tejada, María Del MarMartín-Molina, AlbertoMontesinos, DanielPérez-Mas, LuisQuesada-Pérez, ManuelAbsorptionNanocompositesNanogelsNanoparticlesPolymersNanogels (as well as other polymer networks) can absorb nanoparticles that give them new properties and expand their application possibilities. The resulting hybrid entities constitute a kind of polymer nanocomposites, which have become an emerging area of research. In this work, coarse-grained simulations have been used to study how certain properties of these nanocomposites (size, number of nanoparticles inside, net charge, and surface potential) change with temperature. Four nanocomposites with different values of charge anchored to the polymer network (known as bare charge) were simulated. The degree to which nanocomposites shrink and expel the particles they contain depends strongly on the bare charge, which, in turn, could be related to the pH in pH-sensitive micro- and nanogels. Our results also reveal that nanoparticles are responsible for nanocomposites exhibiting much richer and more complex behavior than nanogels. Furthermore, the strong correlations that nanoparticles experience when the polymer network shrinks should not be ignored in mean-field theories that try to predict how nanocomposites behave.This work was funded by (i) Grant C-EXP-187-UGR23, awarded by “Consejería de Universidad, Investigación e Innovación” and by the ERDF Andalusia Program 2021-2022; (ii) PID2023-149387OB-I00 and PID2024-161166NB-I00, awarded by MICIU/AEI/10.13039/501100011033 and ERDF, a way of making Europe.Peer reviewedAmerican Chemical SocietyJunta de AndalucíaEuropean CommissionMinisterio de Ciencia, Innovación y Universidades (España)Agencia Estatal de Investigación (España)Ramos-Tejada, María Del Mar [0000-0001-6790-8732]Martín-Molina, Alberto [0000-0001-8023-8665]Montesinos, Daniel [0009-0004-8402-5324]Pérez-Mas, Luis [0000-0001-6097-776X]Quesada-Pérez, Manuel [0000-0003-0519-7845]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202620262026info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10261/424700https://api.elsevier.com/content/abstract/scopus_id/105030929937reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2023-149387OB-I00info:eu-repo/grantAgreement/AEI//PID2024-161166NB-I00https://doi.org/10.1021/acs.macromol.5c02656Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/4247002026-05-22T06:33:51Z
dc.title.none.fl_str_mv Coarse-Grained Simulations of Thermosensitive Polymer Nanocomposites
title Coarse-Grained Simulations of Thermosensitive Polymer Nanocomposites
spellingShingle Coarse-Grained Simulations of Thermosensitive Polymer Nanocomposites
Ramos-Tejada, María Del Mar
Absorption
Nanocomposites
Nanogels
Nanoparticles
Polymers
title_short Coarse-Grained Simulations of Thermosensitive Polymer Nanocomposites
title_full Coarse-Grained Simulations of Thermosensitive Polymer Nanocomposites
title_fullStr Coarse-Grained Simulations of Thermosensitive Polymer Nanocomposites
title_full_unstemmed Coarse-Grained Simulations of Thermosensitive Polymer Nanocomposites
title_sort Coarse-Grained Simulations of Thermosensitive Polymer Nanocomposites
dc.creator.none.fl_str_mv Ramos-Tejada, María Del Mar
Martín-Molina, Alberto
Montesinos, Daniel
Pérez-Mas, Luis
Quesada-Pérez, Manuel
author Ramos-Tejada, María Del Mar
author_facet Ramos-Tejada, María Del Mar
Martín-Molina, Alberto
Montesinos, Daniel
Pérez-Mas, Luis
Quesada-Pérez, Manuel
author_role author
author2 Martín-Molina, Alberto
Montesinos, Daniel
Pérez-Mas, Luis
Quesada-Pérez, Manuel
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Junta de Andalucía
European Commission
Ministerio de Ciencia, Innovación y Universidades (España)
Agencia Estatal de Investigación (España)
Ramos-Tejada, María Del Mar [0000-0001-6790-8732]
Martín-Molina, Alberto [0000-0001-8023-8665]
Montesinos, Daniel [0009-0004-8402-5324]
Pérez-Mas, Luis [0000-0001-6097-776X]
Quesada-Pérez, Manuel [0000-0003-0519-7845]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Absorption
Nanocomposites
Nanogels
Nanoparticles
Polymers
topic Absorption
Nanocomposites
Nanogels
Nanoparticles
Polymers
description Nanogels (as well as other polymer networks) can absorb nanoparticles that give them new properties and expand their application possibilities. The resulting hybrid entities constitute a kind of polymer nanocomposites, which have become an emerging area of research. In this work, coarse-grained simulations have been used to study how certain properties of these nanocomposites (size, number of nanoparticles inside, net charge, and surface potential) change with temperature. Four nanocomposites with different values of charge anchored to the polymer network (known as bare charge) were simulated. The degree to which nanocomposites shrink and expel the particles they contain depends strongly on the bare charge, which, in turn, could be related to the pH in pH-sensitive micro- and nanogels. Our results also reveal that nanoparticles are responsible for nanocomposites exhibiting much richer and more complex behavior than nanogels. Furthermore, the strong correlations that nanoparticles experience when the polymer network shrinks should not be ignored in mean-field theories that try to predict how nanocomposites behave.
publishDate 2026
dc.date.none.fl_str_mv 2026
2026
2026
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/424700
https://api.elsevier.com/content/abstract/scopus_id/105030929937
url http://hdl.handle.net/10261/424700
https://api.elsevier.com/content/abstract/scopus_id/105030929937
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2023-149387OB-I00
info:eu-repo/grantAgreement/AEI//PID2024-161166NB-I00
https://doi.org/10.1021/acs.macromol.5c02656
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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