Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: a Monte Carlo simulation study

In this work, the weak polyelectrolyte (PE) adsorption on a strong cationic surface is studied with constant pH Monte Carlo simulations using a coarse-grained model. When a large number of PE chains is added to the system, the PE adsorbed amount vs pH curve exhibits a nonmonotonic behavior, with the...

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Autores: Narambuena, Claudio F., Blanco, Pablo M., Rodriguez, Adrian, Rodriguez, Diego E., Madurga, Sergio, Garcés, Josep Lluís, Mas i Pujadas, Francesc
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2021
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10459.1/73266
Acceso en línea:https://doi.org/10.1016/j.polymer.2020.123170
http://hdl.handle.net/10459.1/73266
Access Level:acceso abierto
Palabra clave:Weak polyelectrolytes
Adsorption
Charge reversion
Charge surface
Constant pH simulation
Monte Carlo
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spelling Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: a Monte Carlo simulation studyNarambuena, Claudio F.Blanco, Pablo M.Rodriguez, AdrianRodriguez, Diego E.Madurga, SergioGarcés, Josep LluísMas i Pujadas, FrancescWeak polyelectrolytesAdsorptionCharge reversionCharge surfaceConstant pH simulationMonte CarloIn this work, the weak polyelectrolyte (PE) adsorption on a strong cationic surface is studied with constant pH Monte Carlo simulations using a coarse-grained model. When a large number of PE chains is added to the system, the PE adsorbed amount vs pH curve exhibits a nonmonotonic behavior, with the appearance of a maximum close to the intrinsic p -value of the PE titratable groups. The apparent p -value of the PE chains shows a non-trivial tendency depending on the pH-value and the surface coverage degree. In increasing the pH-value, the small anions that accompany the cationic surface are replaced by PE chains and small cations. For pH > ~ p + 1, an evident charge reversion of surface is observed. These results are explained analyzing the interplay between the attractive and repulsion electrostatic interactions between the different components of the system (inter- and intra-charged monomers of PE chains, the strong cationic surface and small ions) and their effects on the PE chain ionization.C.F.N, D.E.R. and A.R acknowledge the financial support from Universidad Tecnológica Nacional (PID IPIFNSR0005173) and the C.F.K. support. P.M.B., S.M., J.L.G. and F.M. acknowledge the financial support from Generalitat de Catalunya (Grants 2017SGR1033, 2017SGR1329). P.M.B., S.M. and F.M. acknowledge Spanish Structures of Excellence María de Maeztu program through (Grant MDM-2017{0767). J.L.G. also acknowledges the Spanish Ministry of Science and Innovation (project CTM2016-78798-C2-1-P). P.M.B. also acknowledges the financial support from grant (FI-2017) of Generalitat de Catalunya.Elsevier202220222021info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionhttps://doi.org/10.1016/j.polymer.2020.123170http://hdl.handle.net/10459.1/73266http://hdl.handle.net/10459.1/73266reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/grantAgreement/MINECO//CTM2016-78798-C2-1-PVersió postprint del document publicat a https://doi.org/10.1016/j.polymer.2020.123170 issn:0032-3861Polymer, 2021, vol. 212, núm. 6, p. 1-41cc-by-nc-nd (c) Elsevier, 2021info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/4.0/oai:recercat.cat:10459.1/732662026-05-29T05:05:01Z
dc.title.none.fl_str_mv Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: a Monte Carlo simulation study
title Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: a Monte Carlo simulation study
spellingShingle Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: a Monte Carlo simulation study
Narambuena, Claudio F.
Weak polyelectrolytes
Adsorption
Charge reversion
Charge surface
Constant pH simulation
Monte Carlo
title_short Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: a Monte Carlo simulation study
title_full Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: a Monte Carlo simulation study
title_fullStr Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: a Monte Carlo simulation study
title_full_unstemmed Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: a Monte Carlo simulation study
title_sort Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: a Monte Carlo simulation study
dc.creator.none.fl_str_mv Narambuena, Claudio F.
Blanco, Pablo M.
Rodriguez, Adrian
Rodriguez, Diego E.
Madurga, Sergio
Garcés, Josep Lluís
Mas i Pujadas, Francesc
author Narambuena, Claudio F.
author_facet Narambuena, Claudio F.
Blanco, Pablo M.
Rodriguez, Adrian
Rodriguez, Diego E.
Madurga, Sergio
Garcés, Josep Lluís
Mas i Pujadas, Francesc
author_role author
author2 Blanco, Pablo M.
Rodriguez, Adrian
Rodriguez, Diego E.
Madurga, Sergio
Garcés, Josep Lluís
Mas i Pujadas, Francesc
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Weak polyelectrolytes
Adsorption
Charge reversion
Charge surface
Constant pH simulation
Monte Carlo
topic Weak polyelectrolytes
Adsorption
Charge reversion
Charge surface
Constant pH simulation
Monte Carlo
description In this work, the weak polyelectrolyte (PE) adsorption on a strong cationic surface is studied with constant pH Monte Carlo simulations using a coarse-grained model. When a large number of PE chains is added to the system, the PE adsorbed amount vs pH curve exhibits a nonmonotonic behavior, with the appearance of a maximum close to the intrinsic p -value of the PE titratable groups. The apparent p -value of the PE chains shows a non-trivial tendency depending on the pH-value and the surface coverage degree. In increasing the pH-value, the small anions that accompany the cationic surface are replaced by PE chains and small cations. For pH > ~ p + 1, an evident charge reversion of surface is observed. These results are explained analyzing the interplay between the attractive and repulsion electrostatic interactions between the different components of the system (inter- and intra-charged monomers of PE chains, the strong cationic surface and small ions) and their effects on the PE chain ionization.
publishDate 2021
dc.date.none.fl_str_mv 2021
2022
2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://doi.org/10.1016/j.polymer.2020.123170
http://hdl.handle.net/10459.1/73266
http://hdl.handle.net/10459.1/73266
url https://doi.org/10.1016/j.polymer.2020.123170
http://hdl.handle.net/10459.1/73266
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/grantAgreement/MINECO//CTM2016-78798-C2-1-P
Versió postprint del document publicat a https://doi.org/10.1016/j.polymer.2020.123170 issn:0032-3861
Polymer, 2021, vol. 212, núm. 6, p. 1-41
dc.rights.none.fl_str_mv cc-by-nc-nd (c) Elsevier, 2021
info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/4.0/
rights_invalid_str_mv cc-by-nc-nd (c) Elsevier, 2021
https://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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