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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/125669
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CONICET Digital (CONICET) |
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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 Técnicas2025-09-29T10:12:26Zoai: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:34982025-09-29 10:12:26.31CONICET 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 |
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CONICET Digital (CONICET) |
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CONICET Digital (CONICET) |
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Consejo Nacional de Investigaciones Científicas y Técnicas |
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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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1844614031221981184 |
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13.070432 |