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https://hdl.handle.net/1822/89443
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Campo DC | Valor | Idioma |
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dc.contributor.author | Guarda, Cátia | por |
dc.contributor.author | Faria, Bruno Miguel Silva | por |
dc.contributor.author | Lopes, José N. Canongia | por |
dc.contributor.author | Silvestre, Nuno | por |
dc.date.accessioned | 2024-03-12T16:10:44Z | - |
dc.date.available | 2024-03-12T16:10:44Z | - |
dc.date.issued | 2024-05-03 | - |
dc.identifier.citation | 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 | por |
dc.identifier.citation | Guarda, C., Faria, B., Canongia Lopes, J. N., & Silvestre, N. (2024, May). Mechanical characterization of polymer-grafted graphene PEG nanocomposites using molecular dynamics. Composites Science and Technology. Elsevier BV. http://doi.org/10.1016/j.compscitech.2024.110514 | - |
dc.identifier.issn | 0266-3538 | por |
dc.identifier.uri | https://hdl.handle.net/1822/89443 | - |
dc.description | Available online 28 February 2024 | por |
dc.description.abstract | It 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. | por |
dc.description.sponsorship | 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. | por |
dc.language.iso | eng | por |
dc.publisher | Elsevier | por |
dc.relation | info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F50022%2F2020/PT | por |
dc.relation | info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F00100%2F2020/PT | por |
dc.relation | info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F50022%2F2020/PT | por |
dc.relation | info:eu-repo/grantAgreement/FCT/OE/SFRH%2FBD%2F129589%2F2017/PT | por |
dc.relation | info:eu-repo/grantAgreement/FCT/CEEC INST 2018/CEECINST%2F00156%2F2018%2FCP1642%2FCT0001/PT | por |
dc.rights | openAccess | por |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | por |
dc.subject | Functionalized graphene | por |
dc.subject | Polyethylene glycol | por |
dc.subject | Mechanical properties | por |
dc.subject | Molecular dynamics | por |
dc.subject | Polyethylene glycol (PEG) nanocomposites | por |
dc.subject | Compression | por |
dc.subject | Tension | por |
dc.title | Mechanical characterization of polymer-grafted graphene PEG nanocomposites using molecular dynamics | por |
dc.type | article | - |
dc.peerreviewed | yes | por |
dc.relation.publisherversion | https://doi.org/10.1016/j.compscitech.2024.110514 | por |
oaire.citationStartPage | 1 | por |
oaire.citationEndPage | 18 | por |
oaire.citationVolume | 250 | por |
dc.identifier.eissn | 1879-1050 | por |
dc.identifier.doi | 10.1016/j.compscitech.2024.110514 | por |
dc.subject.fos | Engenharia e Tecnologia::Engenharia dos Materiais | por |
sdum.journal | Composites Science and Technology | por |
oaire.version | VoR | por |
dc.identifier.articlenumber | 110514 | por |
dc.subject.ods | Indústria, inovação e infraestruturas | por |
dc.subject.ods | Produção e consumo sustentáveis | por |
Aparece nas coleções: | IPC - Artigos em revistas científicas internacionais com arbitragem |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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Mechanical characterization of polymer-grafted graphene PEG nanocomposites using molecular dynamics.pdf | 14,3 MB | Adobe PDF | Ver/Abrir |
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