Molecular dynamics model to explore the initial stages of anion exchange involving layered double hydroxide particles
Autor(a) principal: | |
---|---|
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: | http://hdl.handle.net/10773/35723 |
Resumo: | A classical molecular dynamics (MD) model of fully unconstrained layered double hydroxide (LDH) particles in aqueous NaCl solution was developed to explore the initial stages of the anion exchange process, a key feature of LDHs for their application in different fields. In particular, this study focuses on the active corrosion protection mechanism, where LDHs are able to entrap aggressive species from the solution while releasing fewer corrosive species or even corrosion inhibitors. With this purpose in mind, it was explored the release kinetics of the delivery of nitrate and 2-mercaptobenzothiazole (MBT, a typical corrosion inhibitor) from layered double hydroxide particles triggered by the presence of aggressive chloride anions in solution. It was shown that the delamination of the cationic layers occurs during the anion exchange process, which is especially evident in the case of MBT-. |
id |
RCAP_775bb77c3b70f1aacae24da086bc5219 |
---|---|
oai_identifier_str |
oai:ria.ua.pt:10773/35723 |
network_acronym_str |
RCAP |
network_name_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository_id_str |
7160 |
spelling |
Molecular dynamics model to explore the initial stages of anion exchange involving layered double hydroxide particlesLayered double hydroxidesMolecular dynamicsAnion exchangeDelaminationCorrosion inhibitorSelf-healingA classical molecular dynamics (MD) model of fully unconstrained layered double hydroxide (LDH) particles in aqueous NaCl solution was developed to explore the initial stages of the anion exchange process, a key feature of LDHs for their application in different fields. In particular, this study focuses on the active corrosion protection mechanism, where LDHs are able to entrap aggressive species from the solution while releasing fewer corrosive species or even corrosion inhibitors. With this purpose in mind, it was explored the release kinetics of the delivery of nitrate and 2-mercaptobenzothiazole (MBT, a typical corrosion inhibitor) from layered double hydroxide particles triggered by the presence of aggressive chloride anions in solution. It was shown that the delamination of the cationic layers occurs during the anion exchange process, which is especially evident in the case of MBT-.MDPI2023-01-10T16:21:38Z2022-11-17T00:00:00Z2022-11-17info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10773/35723eng2079-499110.3390/nano12224039Novell Leruth, GerardKuznetsova, AlenaTedim, JoãoGomes, José R. B.Galvão, Tiago L. P.info: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:RCAAP2024-02-22T12:08:36Zoai:ria.ua.pt:10773/35723Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:06:35.992408Repositório 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 |
Molecular dynamics model to explore the initial stages of anion exchange involving layered double hydroxide particles |
title |
Molecular dynamics model to explore the initial stages of anion exchange involving layered double hydroxide particles |
spellingShingle |
Molecular dynamics model to explore the initial stages of anion exchange involving layered double hydroxide particles Novell Leruth, Gerard Layered double hydroxides Molecular dynamics Anion exchange Delamination Corrosion inhibitor Self-healing |
title_short |
Molecular dynamics model to explore the initial stages of anion exchange involving layered double hydroxide particles |
title_full |
Molecular dynamics model to explore the initial stages of anion exchange involving layered double hydroxide particles |
title_fullStr |
Molecular dynamics model to explore the initial stages of anion exchange involving layered double hydroxide particles |
title_full_unstemmed |
Molecular dynamics model to explore the initial stages of anion exchange involving layered double hydroxide particles |
title_sort |
Molecular dynamics model to explore the initial stages of anion exchange involving layered double hydroxide particles |
author |
Novell Leruth, Gerard |
author_facet |
Novell Leruth, Gerard Kuznetsova, Alena Tedim, João Gomes, José R. B. Galvão, Tiago L. P. |
author_role |
author |
author2 |
Kuznetsova, Alena Tedim, João Gomes, José R. B. Galvão, Tiago L. P. |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Novell Leruth, Gerard Kuznetsova, Alena Tedim, João Gomes, José R. B. Galvão, Tiago L. P. |
dc.subject.por.fl_str_mv |
Layered double hydroxides Molecular dynamics Anion exchange Delamination Corrosion inhibitor Self-healing |
topic |
Layered double hydroxides Molecular dynamics Anion exchange Delamination Corrosion inhibitor Self-healing |
description |
A classical molecular dynamics (MD) model of fully unconstrained layered double hydroxide (LDH) particles in aqueous NaCl solution was developed to explore the initial stages of the anion exchange process, a key feature of LDHs for their application in different fields. In particular, this study focuses on the active corrosion protection mechanism, where LDHs are able to entrap aggressive species from the solution while releasing fewer corrosive species or even corrosion inhibitors. With this purpose in mind, it was explored the release kinetics of the delivery of nitrate and 2-mercaptobenzothiazole (MBT, a typical corrosion inhibitor) from layered double hydroxide particles triggered by the presence of aggressive chloride anions in solution. It was shown that the delamination of the cationic layers occurs during the anion exchange process, which is especially evident in the case of MBT-. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-11-17T00:00:00Z 2022-11-17 2023-01-10T16:21:38Z |
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 |
http://hdl.handle.net/10773/35723 |
url |
http://hdl.handle.net/10773/35723 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
2079-4991 10.3390/nano12224039 |
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 |
MDPI |
publisher.none.fl_str_mv |
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 |
instname_str |
Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
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 |
|
_version_ |
1799137721625608192 |