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

Autores
Narambuena, Claudio Fabian; Blanco, Pablo M.; Rodriguez, Adrian; Rodríguez, Diego E.; Madurga, Sergio; Garcés, José L.; Mas Pujadas, Francesc
Año de publicación
2021
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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 non-monotonic behavior, with the appearance of a maximum close to the intrinsic pKa0-value of the PE titratable groups. The apparent pKa-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>pKa0+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.
Fil: Narambuena, Claudio Fabian. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Centro Cientifico Tecnologico Conicet - San Luis. Instituto de Fisica Aplicada "dr. Jorge Andres Zgrablich". Grupo Vinculado Bionanotecnologia y Sistemas Complejos | Universidad Nacional de San Luis. Facultad de Cs.fisico Matematicas y Naturales. Instituto de Fisica Aplicada "dr. Jorge Andres Zgrablich". Grupo Vinculado Bionanotecnologia y Sistemas Complejos. - Universidad Tecnologica Nacional. Facultad Reg.san Rafael. Grupo Vinculado Bionanotecnologia y Sistemas Complejos.; Argentina
Fil: Blanco, Pablo M.. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; España
Fil: Rodriguez, Adrian. Universidad Tecnológica Nacional. Facultad Reg. Neuquen; Argentina
Fil: Rodríguez, Diego E.. Universidad Tecnológica Nacional. Facultad Reg. Neuquen; Argentina
Fil: Madurga, Sergio. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; España
Fil: Garcés, José L.. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; España
Fil: Mas Pujadas, Francesc. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; España
Materia
ADSORPTION
CHARGE REVERSION
CHARGE SURFACE
CONSTANT PH SIMULATION
MONTE CARLO
WEAK POLYELECTROLYTES
Nivel de accesibilidad
acceso embargado
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/125669
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/125669
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: A Monte Carlo simulation studyNarambuena, Claudio FabianBlanco, Pablo M.Rodriguez, AdrianRodríguez, Diego E.Madurga, SergioGarcés, José L.Mas Pujadas, FrancescADSORPTIONCHARGE REVERSIONCHARGE SURFACECONSTANT PH SIMULATIONMONTE CARLOWEAK POLYELECTROLYTEShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In 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 non-monotonic behavior, with the appearance of a maximum close to the intrinsic pKa0-value of the PE titratable groups. The apparent pKa-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>pKa0+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.Fil: Narambuena, Claudio Fabian. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Centro Cientifico Tecnologico Conicet - San Luis. Instituto de Fisica Aplicada "dr. Jorge Andres Zgrablich". Grupo Vinculado Bionanotecnologia y Sistemas Complejos | Universidad Nacional de San Luis. Facultad de Cs.fisico Matematicas y Naturales. Instituto de Fisica Aplicada "dr. Jorge Andres Zgrablich". Grupo Vinculado Bionanotecnologia y Sistemas Complejos. - Universidad Tecnologica Nacional. Facultad Reg.san Rafael. Grupo Vinculado Bionanotecnologia y Sistemas Complejos.; ArgentinaFil: Blanco, Pablo M.. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; EspañaFil: Rodriguez, Adrian. Universidad Tecnológica Nacional. Facultad Reg. Neuquen; ArgentinaFil: Rodríguez, Diego E.. Universidad Tecnológica Nacional. Facultad Reg. Neuquen; ArgentinaFil: Madurga, Sergio. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; EspañaFil: Garcés, José L.. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; EspañaFil: Mas Pujadas, Francesc. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; EspañaElsevier2021-01info:eu-repo/date/embargoEnd/2021-07-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/125669Narambuena, Claudio Fabian; Blanco, Pablo M.; Rodriguez, Adrian; Rodríguez, Diego E.; Madurga, Sergio; et al.; Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: A Monte Carlo simulation study; Elsevier; Polymer; 212; 123170; 1-2021; 1-410032-3861CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.polymer.2020.123170info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0032386120309952info:eu-repo/semantics/embargoedAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:42:19Zoai:ri.conicet.gov.ar:11336/125669instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:42:20.119CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
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 Fabian
ADSORPTION
CHARGE REVERSION
CHARGE SURFACE
CONSTANT PH SIMULATION
MONTE CARLO
WEAK POLYELECTROLYTES
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 Fabian
Blanco, Pablo M.
Rodriguez, Adrian
Rodríguez, Diego E.
Madurga, Sergio
Garcés, José L.
Mas Pujadas, Francesc
author Narambuena, Claudio Fabian
author_facet Narambuena, Claudio Fabian
Blanco, Pablo M.
Rodriguez, Adrian
Rodríguez, Diego E.
Madurga, Sergio
Garcés, José L.
Mas Pujadas, Francesc
author_role author
author2 Blanco, Pablo M.
Rodriguez, Adrian
Rodríguez, Diego E.
Madurga, Sergio
Garcés, José L.
Mas Pujadas, Francesc
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv ADSORPTION
CHARGE REVERSION
CHARGE SURFACE
CONSTANT PH SIMULATION
MONTE CARLO
WEAK POLYELECTROLYTES
topic ADSORPTION
CHARGE REVERSION
CHARGE SURFACE
CONSTANT PH SIMULATION
MONTE CARLO
WEAK POLYELECTROLYTES
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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 non-monotonic behavior, with the appearance of a maximum close to the intrinsic pKa0-value of the PE titratable groups. The apparent pKa-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>pKa0+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.
Fil: Narambuena, Claudio Fabian. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Centro Cientifico Tecnologico Conicet - San Luis. Instituto de Fisica Aplicada "dr. Jorge Andres Zgrablich". Grupo Vinculado Bionanotecnologia y Sistemas Complejos | Universidad Nacional de San Luis. Facultad de Cs.fisico Matematicas y Naturales. Instituto de Fisica Aplicada "dr. Jorge Andres Zgrablich". Grupo Vinculado Bionanotecnologia y Sistemas Complejos. - Universidad Tecnologica Nacional. Facultad Reg.san Rafael. Grupo Vinculado Bionanotecnologia y Sistemas Complejos.; Argentina
Fil: Blanco, Pablo M.. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; España
Fil: Rodriguez, Adrian. Universidad Tecnológica Nacional. Facultad Reg. Neuquen; Argentina
Fil: Rodríguez, Diego E.. Universidad Tecnológica Nacional. Facultad Reg. Neuquen; Argentina
Fil: Madurga, Sergio. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; España
Fil: Garcés, José L.. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; España
Fil: Mas Pujadas, Francesc. Universidad de Barcelona. Facultad de Quimica. Instituto de Quimica Teorica y Computacional.; España
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 non-monotonic behavior, with the appearance of a maximum close to the intrinsic pKa0-value of the PE titratable groups. The apparent pKa-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>pKa0+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 2021-01
info:eu-repo/date/embargoEnd/2021-07-06
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/125669
Narambuena, Claudio Fabian; Blanco, Pablo M.; Rodriguez, Adrian; Rodríguez, Diego E.; Madurga, Sergio; et al.; Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: A Monte Carlo simulation study; Elsevier; Polymer; 212; 123170; 1-2021; 1-41
0032-3861
CONICET Digital
CONICET
url http://hdl.handle.net/11336/125669
identifier_str_mv Narambuena, Claudio Fabian; Blanco, Pablo M.; Rodriguez, Adrian; Rodríguez, Diego E.; Madurga, Sergio; et al.; Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: A Monte Carlo simulation study; Elsevier; Polymer; 212; 123170; 1-2021; 1-41
0032-3861
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.polymer.2020.123170
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0032386120309952
dc.rights.none.fl_str_mv info:eu-repo/semantics/embargoedAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv embargoedAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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