Mechanical characterization of polymer-grafted graphene PEG nanocomposites using molecular dynamics

Detalhes bibliográficos
Autor(a) principal: Guarda, Cátia
Data de Publicação: 2024
Outros Autores: Faria, Bruno Miguel Silva, Lopes, José N. Canongia, Silvestre, Nuno
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
Texto Completo: https://hdl.handle.net/1822/89443
Resumo: Available online 28 February 2024
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spelling Mechanical characterization of polymer-grafted graphene PEG nanocomposites using molecular dynamicsFunctionalized graphenePolyethylene glycolMechanical propertiesMolecular dynamicsPolyethylene glycol (PEG) nanocompositesCompressionTensionEngenharia e Tecnologia::Engenharia dos MateriaisIndústria, inovação e infraestruturasProdução e consumo sustentáveisAvailable online 28 February 2024It is known that most polymers exhibit poor interfacial compatibility with graphene sheets. Modification of graphene's surface by functionalization with small polymer chains from the same building blocks as the matrix polymer improves the compatibility of graphene in polymeric materials. In this paper, the mechanical behaviour of polyethylene glycol (PEG) nanocomposites with graphene grafted with polymeric chains under tensile and compression is investigated using molecular dynamics. The influence of the functional groups (-NH2 and –OH) that bond the polymer chain to graphene is analysed. It is found that the system containing the –NH2 functional group showed lower mechanical properties than the system containing the –OH functional group. The mechanical properties of five PEG-nanocomposites are investigated: PEG/G, PEG/GNH-1PEG-S, PEG/GNH-2PEG-L, PEG/GNH-1PEG-S-NH2, PEG/GO-1PEG-S. The radius distribution function values and the variation of interfacial interaction energy are also examined. It is shown that functionalization of the graphene sheet increases the magnitude of the interaction energy, and it also reveals higher adhesion between graphene surface and PEG matrix. It is found that the mechanical properties of PEG are mostly improved in the longitudinal direction (reinforcement up to 43 %). Despite the high interaction between the nanofiller and PEG matrix, the low intrinsic properties of the nanofiller, namely Young's modulus, as well as the rupture of the graphene sheet during the deformation process deteriorated the mechanical properties of the nanocomposite. The presence of polymeric chains grafted to graphene improves the adhesion between the graphene surface and the polymeric matrix but decreases its mechanical properties.This work was supported by FCT, through IDMEC, under LAETA, project UIDB/50022/2020 [Grant No. 10.54499/UIDB/50022/2020], through Centro de Química Estrutural (CQE), project UIDB/00100/2020 and through Institute for Polymers and Composites, and through IDMEC, under LAETA, project UIDP/50022/2020 [Grant No. 10.54499/UIDP/50022/2020]. The first author gratefully acknowledges the financial support given by FCT in the context of the PhD scholarship SFRH/BD/129589/2017. The second author gratefully acknowledges the financial support given by FCT in the context of the Postdoctoral contract CEECINST/00156/2018.ElsevierUniversidade do MinhoGuarda, CátiaFaria, Bruno Miguel SilvaLopes, José N. CanongiaSilvestre, Nuno2024-05-032024-05-03T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/1822/89443engCátia Guarda, Bruno Faria, José N.C. Lopes and Nuno Silvestre; Mechanical characterization of polymer-grafted graphene PEG nanocomposites using molecular dynamics , Composite Science and Technology; 2024; 250;1105140266-35381879-105010.1016/j.compscitech.2024.110514110514https://doi.org/10.1016/j.compscitech.2024.110514info:eu-repo/semantics/openAccessreponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiainstacron:RCAAP2025-04-12T05:17:15Zoai:repositorium.sdum.uminho.pt:1822/89443Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireinfo@rcaap.ptopendoar:https://opendoar.ac.uk/repository/71602025-05-28T16:19:49.756313Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiafalse
dc.title.none.fl_str_mv Mechanical characterization of polymer-grafted graphene PEG nanocomposites using molecular dynamics
title Mechanical characterization of polymer-grafted graphene PEG nanocomposites using molecular dynamics
spellingShingle Mechanical characterization of polymer-grafted graphene PEG nanocomposites using molecular dynamics
Guarda, Cátia
Functionalized graphene
Polyethylene glycol
Mechanical properties
Molecular dynamics
Polyethylene glycol (PEG) nanocomposites
Compression
Tension
Engenharia e Tecnologia::Engenharia dos Materiais
Indústria, inovação e infraestruturas
Produção e consumo sustentáveis
title_short Mechanical characterization of polymer-grafted graphene PEG nanocomposites using molecular dynamics
title_full Mechanical characterization of polymer-grafted graphene PEG nanocomposites using molecular dynamics
title_fullStr Mechanical characterization of polymer-grafted graphene PEG nanocomposites using molecular dynamics
title_full_unstemmed Mechanical characterization of polymer-grafted graphene PEG nanocomposites using molecular dynamics
title_sort Mechanical characterization of polymer-grafted graphene PEG nanocomposites using molecular dynamics
author Guarda, Cátia
author_facet Guarda, Cátia
Faria, Bruno Miguel Silva
Lopes, José N. Canongia
Silvestre, Nuno
author_role author
author2 Faria, Bruno Miguel Silva
Lopes, José N. Canongia
Silvestre, Nuno
author2_role author
author
author
dc.contributor.none.fl_str_mv Universidade do Minho
dc.contributor.author.fl_str_mv Guarda, Cátia
Faria, Bruno Miguel Silva
Lopes, José N. Canongia
Silvestre, Nuno
dc.subject.por.fl_str_mv Functionalized graphene
Polyethylene glycol
Mechanical properties
Molecular dynamics
Polyethylene glycol (PEG) nanocomposites
Compression
Tension
Engenharia e Tecnologia::Engenharia dos Materiais
Indústria, inovação e infraestruturas
Produção e consumo sustentáveis
topic Functionalized graphene
Polyethylene glycol
Mechanical properties
Molecular dynamics
Polyethylene glycol (PEG) nanocomposites
Compression
Tension
Engenharia e Tecnologia::Engenharia dos Materiais
Indústria, inovação e infraestruturas
Produção e consumo sustentáveis
description Available online 28 February 2024
publishDate 2024
dc.date.none.fl_str_mv 2024-05-03
2024-05-03T00:00:00Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://hdl.handle.net/1822/89443
url https://hdl.handle.net/1822/89443
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Cátia Guarda, Bruno Faria, José N.C. Lopes and Nuno Silvestre; Mechanical characterization of polymer-grafted graphene PEG nanocomposites using molecular dynamics , Composite Science and Technology; 2024; 250;110514
0266-3538
1879-1050
10.1016/j.compscitech.2024.110514
110514
https://doi.org/10.1016/j.compscitech.2024.110514
dc.rights.driver.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 Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron:RCAAP
instname_str FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron_str RCAAP
institution RCAAP
reponame_str Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
collection Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
repository.name.fl_str_mv Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
repository.mail.fl_str_mv info@rcaap.pt
_version_ 1833595881079701504

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