Adhesion of bis-salphen-based coordination polymers to graphene: insights from free energy perturbation study
Autor(a) principal: | |
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Data de Publicação: | 2022 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | https://hdl.handle.net/1822/81203 |
Resumo: | Manipulation of nanoscale objects using molecular self-assembly is a potent tool to achieve large scale nanopatterning with small effort. Coordination polymers of bis-salphen compounds based on zinc have demonstrated their ability to align carbon nanotubes into micro-scale networks with an unusual “rings-and-rods” pattern. This paper investigates how the compounds interact with pristine and functionalized graphene using density functional theory calculations and molecular dynamic simulations. Using the free energy perturbation method we will show how the addition of phenyl side groups to the core compound and functionalization of graphene affect the stability, mobility and conformation adopted by a dimer of bis-(Zn)salphen compound adsorbed on graphene surface and what it can reveal about the arrangement of chains of bis-(Zn)salphen polymer around carbon nanotubes during the self-assembly of microscale networks. |
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Adhesion of bis-salphen-based coordination polymers to graphene: insights from free energy perturbation studySalphen baseMetal-organicMolecular dynamicsFree energySelf-assemblyScience & TechnologyManipulation of nanoscale objects using molecular self-assembly is a potent tool to achieve large scale nanopatterning with small effort. Coordination polymers of bis-salphen compounds based on zinc have demonstrated their ability to align carbon nanotubes into micro-scale networks with an unusual “rings-and-rods” pattern. This paper investigates how the compounds interact with pristine and functionalized graphene using density functional theory calculations and molecular dynamic simulations. Using the free energy perturbation method we will show how the addition of phenyl side groups to the core compound and functionalization of graphene affect the stability, mobility and conformation adopted by a dimer of bis-(Zn)salphen compound adsorbed on graphene surface and what it can reveal about the arrangement of chains of bis-(Zn)salphen polymer around carbon nanotubes during the self-assembly of microscale networks.This work was supported by the Portuguese Foundation for Science and Technology (FCT) in the framework of the Strategic Funding UIDB/04650/2020 and projects SATRAP (POCI-01-442 0145-FEDER-028108) and SATRAP-PLUS (EXPL/FIS-MAC/0947/2021).Multidisciplinary Digital Publishing Institute (MDPI)Universidade do MinhoPyrlin, SergeyLenzi, VenieroSilva, AlexandreRamos, Marta M. D.Marques, L.2022-10-262022-10-26T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/1822/81203engPyrlin, S.; Lenzi, V.; Silva, A.; Ramos, M.; Marques, L. Adhesion of Bis-Salphen-Based Coordination Polymers to Graphene: Insights from Free Energy Perturbation Study. Polymers 2022, 14, 4525. https://doi.org/10.3390/polym142145252073-436010.3390/polym142145254525https://www.mdpi.com/2073-4360/14/21/4525info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-07-21T12:12:42Zoai:repositorium.sdum.uminho.pt:1822/81203Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T19:04:39.109780Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Adhesion of bis-salphen-based coordination polymers to graphene: insights from free energy perturbation study |
title |
Adhesion of bis-salphen-based coordination polymers to graphene: insights from free energy perturbation study |
spellingShingle |
Adhesion of bis-salphen-based coordination polymers to graphene: insights from free energy perturbation study Pyrlin, Sergey Salphen base Metal-organic Molecular dynamics Free energy Self-assembly Science & Technology |
title_short |
Adhesion of bis-salphen-based coordination polymers to graphene: insights from free energy perturbation study |
title_full |
Adhesion of bis-salphen-based coordination polymers to graphene: insights from free energy perturbation study |
title_fullStr |
Adhesion of bis-salphen-based coordination polymers to graphene: insights from free energy perturbation study |
title_full_unstemmed |
Adhesion of bis-salphen-based coordination polymers to graphene: insights from free energy perturbation study |
title_sort |
Adhesion of bis-salphen-based coordination polymers to graphene: insights from free energy perturbation study |
author |
Pyrlin, Sergey |
author_facet |
Pyrlin, Sergey Lenzi, Veniero Silva, Alexandre Ramos, Marta M. D. Marques, L. |
author_role |
author |
author2 |
Lenzi, Veniero Silva, Alexandre Ramos, Marta M. D. Marques, L. |
author2_role |
author author author author |
dc.contributor.none.fl_str_mv |
Universidade do Minho |
dc.contributor.author.fl_str_mv |
Pyrlin, Sergey Lenzi, Veniero Silva, Alexandre Ramos, Marta M. D. Marques, L. |
dc.subject.por.fl_str_mv |
Salphen base Metal-organic Molecular dynamics Free energy Self-assembly Science & Technology |
topic |
Salphen base Metal-organic Molecular dynamics Free energy Self-assembly Science & Technology |
description |
Manipulation of nanoscale objects using molecular self-assembly is a potent tool to achieve large scale nanopatterning with small effort. Coordination polymers of bis-salphen compounds based on zinc have demonstrated their ability to align carbon nanotubes into micro-scale networks with an unusual “rings-and-rods” pattern. This paper investigates how the compounds interact with pristine and functionalized graphene using density functional theory calculations and molecular dynamic simulations. Using the free energy perturbation method we will show how the addition of phenyl side groups to the core compound and functionalization of graphene affect the stability, mobility and conformation adopted by a dimer of bis-(Zn)salphen compound adsorbed on graphene surface and what it can reveal about the arrangement of chains of bis-(Zn)salphen polymer around carbon nanotubes during the self-assembly of microscale networks. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-10-26 2022-10-26T00:00:00Z |
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/1822/81203 |
url |
https://hdl.handle.net/1822/81203 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Pyrlin, S.; Lenzi, V.; Silva, A.; Ramos, M.; Marques, L. Adhesion of Bis-Salphen-Based Coordination Polymers to Graphene: Insights from Free Energy Perturbation Study. Polymers 2022, 14, 4525. https://doi.org/10.3390/polym14214525 2073-4360 10.3390/polym14214525 4525 https://www.mdpi.com/2073-4360/14/21/4525 |
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 |
Multidisciplinary Digital Publishing Institute (MDPI) |
publisher.none.fl_str_mv |
Multidisciplinary Digital Publishing Institute (MDPI) |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
repository.mail.fl_str_mv |
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1799132457067347968 |