Effect of sodium cations on the stability of pH-sensitive hydrogen-bonded polymers

Autores
Petelski, Andre Nicolai; Gómez Chávez, José Leonardo; Miranda, Matías Orlando; Zalazar, Lautaro Rubén; Bundrea, Tamara
Año de publicación
2025
Idioma
inglés
Tipo de recurso
documento de conferencia
Estado
versión publicada
Descripción
Hydrogen-bonded polymers are of high interest in several fields, including medicine and nanotechnology. One of the most studied types of these polymers is formed by the self-stacking of hydrogen-bonded rosettes. These supramolecular structures consist of a cyclic arrangement of up to six monomers held together by hydrogen bonds (HBs). Controlling the stability of these polymers in water remains a challenge. In this study, we examined the thermodynamic stability of three supramolecular polymers synthesized by Hud et al.[1] based on a triaminopyrimidine (TAP) and cyanuric acid (CA) derivative. The polymers were obtained in an aqueous solution and are stable at a pH of 6. However, it was observed that the hydrogels they form begin to collapse after 5 minutes. Using Molecular Dynamics (MD) simulations, we found that sodium cations penetrate the polymer, with subsequent coordination by amine (-NH2) and carbonyl (C=O) groups of TAP and CA, respectively. Up to seven cations enter the cavity of a polymer thread made of 20 stacked rosettes. The coordination interactions disrupt some HBs between monomers, thereby impeding the stability of the system until the eventual dissociation of the polymer. Further dispersion-corrected density functional computations of a stacked rosette with a sodium cation in between support our MD results.
Fil: Petelski, Andre Nicolai. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Centro de Química e Ingeniería Teórica y Experimental; Argentina.
Fil: Gómez Chávez, José Leonardo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Laboratorio de Estructura Molecular y Propiedades; Argentina.
Fil: Miranda, Matías Orlando. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Laboratorio de Estructura Molecular y Propiedades; Argentina.
Fil: Zalazar, Lautaro Rubén. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Centro de Química e Ingeniería Teórica y Experimental; Argentina.
Fil: Bundrea, Tamara. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Centro de Química e Ingeniería Teórica y Experimental; Argentina.
Materia
hydrogen bonds
polymers
hydrogels
molecular dynamics
Nivel de accesibilidad
acceso abierto
Condiciones de uso
Attribution-NonCommercial-ShareAlike 4.0 International
Repositorio
Repositorio Institucional Abierto (UTN)
Institución
Universidad Tecnológica Nacional
OAI Identificador
oai:ria.utn.edu.ar:20.500.12272/14903
Acceder
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network_acronym_str RIAUTN
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network_name_str Repositorio Institucional Abierto (UTN)
spelling Effect of sodium cations on the stability of pH-sensitive hydrogen-bonded polymersPetelski, Andre NicolaiGómez Chávez, José LeonardoMiranda, Matías OrlandoZalazar, Lautaro RubénBundrea, Tamarahydrogen bondspolymershydrogelsmolecular dynamicsHydrogen-bonded polymers are of high interest in several fields, including medicine and nanotechnology. One of the most studied types of these polymers is formed by the self-stacking of hydrogen-bonded rosettes. These supramolecular structures consist of a cyclic arrangement of up to six monomers held together by hydrogen bonds (HBs). Controlling the stability of these polymers in water remains a challenge. In this study, we examined the thermodynamic stability of three supramolecular polymers synthesized by Hud et al.[1] based on a triaminopyrimidine (TAP) and cyanuric acid (CA) derivative. The polymers were obtained in an aqueous solution and are stable at a pH of 6. However, it was observed that the hydrogels they form begin to collapse after 5 minutes. Using Molecular Dynamics (MD) simulations, we found that sodium cations penetrate the polymer, with subsequent coordination by amine (-NH2) and carbonyl (C=O) groups of TAP and CA, respectively. Up to seven cations enter the cavity of a polymer thread made of 20 stacked rosettes. The coordination interactions disrupt some HBs between monomers, thereby impeding the stability of the system until the eventual dissociation of the polymer. Further dispersion-corrected density functional computations of a stacked rosette with a sodium cation in between support our MD results.Fil: Petelski, Andre Nicolai. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Centro de Química e Ingeniería Teórica y Experimental; Argentina.Fil: Gómez Chávez, José Leonardo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Laboratorio de Estructura Molecular y Propiedades; Argentina.Fil: Miranda, Matías Orlando. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Laboratorio de Estructura Molecular y Propiedades; Argentina.Fil: Zalazar, Lautaro Rubén. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Centro de Química e Ingeniería Teórica y Experimental; Argentina.Fil: Bundrea, Tamara. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Centro de Química e Ingeniería Teórica y Experimental; Argentina.2026-05-06T20:28:25Z2025-04-30info:eu-repo/semantics/conferenceObjectinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_5794info:ar-repo/semantics/documentoDeConferenciapdfapplication/pdfLibro de resúmenes del VIII Encuentro Argentino de Materia Blandahttps://mab-viii.github.io/esp/abstracts.htmlhttps://hdl.handle.net/20.500.12272/14903engAnálisis de la estabilidad dinámica de nanocables no covalentes con potenciales propiedades elastoméricas y electrónicasMAECRE0010098info:eu-repo/semantics/openAccessAttribution-NonCommercial-ShareAlike 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-sa/4.0/Acceso abiertoreponame:Repositorio Institucional Abierto (UTN)instname:Universidad Tecnológica Nacional2026-09-24T12:46:31Zoai:ria.utn.edu.ar:20.500.12272/14903instacron:UTNInstitucionalhttp://ria.utn.edu.ar/Universidad públicaNo correspondehttp://ria.utn.edu.ar/oaigestionria@rec.utn.edu.ar; fsuarez@rec.utn.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:a2026-09-24 12:46:32.112Repositorio Institucional Abierto (UTN) - Universidad Tecnológica Nacionalfalse
dc.title.none.fl_str_mv Effect of sodium cations on the stability of pH-sensitive hydrogen-bonded polymers
title Effect of sodium cations on the stability of pH-sensitive hydrogen-bonded polymers
spellingShingle Effect of sodium cations on the stability of pH-sensitive hydrogen-bonded polymers
Petelski, Andre Nicolai
hydrogen bonds
polymers
hydrogels
molecular dynamics
title_short Effect of sodium cations on the stability of pH-sensitive hydrogen-bonded polymers
title_full Effect of sodium cations on the stability of pH-sensitive hydrogen-bonded polymers
title_fullStr Effect of sodium cations on the stability of pH-sensitive hydrogen-bonded polymers
title_full_unstemmed Effect of sodium cations on the stability of pH-sensitive hydrogen-bonded polymers
title_sort Effect of sodium cations on the stability of pH-sensitive hydrogen-bonded polymers
dc.creator.none.fl_str_mv Petelski, Andre Nicolai
Gómez Chávez, José Leonardo
Miranda, Matías Orlando
Zalazar, Lautaro Rubén
Bundrea, Tamara
author Petelski, Andre Nicolai
author_facet Petelski, Andre Nicolai
Gómez Chávez, José Leonardo
Miranda, Matías Orlando
Zalazar, Lautaro Rubén
Bundrea, Tamara
author_role author
author2 Gómez Chávez, José Leonardo
Miranda, Matías Orlando
Zalazar, Lautaro Rubén
Bundrea, Tamara
author2_role author
author
author
author
dc.subject.none.fl_str_mv hydrogen bonds
polymers
hydrogels
molecular dynamics
topic hydrogen bonds
polymers
hydrogels
molecular dynamics
dc.description.none.fl_txt_mv Hydrogen-bonded polymers are of high interest in several fields, including medicine and nanotechnology. One of the most studied types of these polymers is formed by the self-stacking of hydrogen-bonded rosettes. These supramolecular structures consist of a cyclic arrangement of up to six monomers held together by hydrogen bonds (HBs). Controlling the stability of these polymers in water remains a challenge. In this study, we examined the thermodynamic stability of three supramolecular polymers synthesized by Hud et al.[1] based on a triaminopyrimidine (TAP) and cyanuric acid (CA) derivative. The polymers were obtained in an aqueous solution and are stable at a pH of 6. However, it was observed that the hydrogels they form begin to collapse after 5 minutes. Using Molecular Dynamics (MD) simulations, we found that sodium cations penetrate the polymer, with subsequent coordination by amine (-NH2) and carbonyl (C=O) groups of TAP and CA, respectively. Up to seven cations enter the cavity of a polymer thread made of 20 stacked rosettes. The coordination interactions disrupt some HBs between monomers, thereby impeding the stability of the system until the eventual dissociation of the polymer. Further dispersion-corrected density functional computations of a stacked rosette with a sodium cation in between support our MD results.
Fil: Petelski, Andre Nicolai. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Centro de Química e Ingeniería Teórica y Experimental; Argentina.
Fil: Gómez Chávez, José Leonardo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Laboratorio de Estructura Molecular y Propiedades; Argentina.
Fil: Miranda, Matías Orlando. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Laboratorio de Estructura Molecular y Propiedades; Argentina.
Fil: Zalazar, Lautaro Rubén. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Centro de Química e Ingeniería Teórica y Experimental; Argentina.
Fil: Bundrea, Tamara. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Centro de Química e Ingeniería Teórica y Experimental; Argentina.
description Hydrogen-bonded polymers are of high interest in several fields, including medicine and nanotechnology. One of the most studied types of these polymers is formed by the self-stacking of hydrogen-bonded rosettes. These supramolecular structures consist of a cyclic arrangement of up to six monomers held together by hydrogen bonds (HBs). Controlling the stability of these polymers in water remains a challenge. In this study, we examined the thermodynamic stability of three supramolecular polymers synthesized by Hud et al.[1] based on a triaminopyrimidine (TAP) and cyanuric acid (CA) derivative. The polymers were obtained in an aqueous solution and are stable at a pH of 6. However, it was observed that the hydrogels they form begin to collapse after 5 minutes. Using Molecular Dynamics (MD) simulations, we found that sodium cations penetrate the polymer, with subsequent coordination by amine (-NH2) and carbonyl (C=O) groups of TAP and CA, respectively. Up to seven cations enter the cavity of a polymer thread made of 20 stacked rosettes. The coordination interactions disrupt some HBs between monomers, thereby impeding the stability of the system until the eventual dissociation of the polymer. Further dispersion-corrected density functional computations of a stacked rosette with a sodium cation in between support our MD results.
publishDate 2025
dc.date.none.fl_str_mv 2025-04-30
2026-05-06T20:28:25Z
dc.type.none.fl_str_mv info:eu-repo/semantics/conferenceObject
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_5794
info:ar-repo/semantics/documentoDeConferencia
format conferenceObject
status_str publishedVersion
dc.identifier.none.fl_str_mv Libro de resúmenes del VIII Encuentro Argentino de Materia Blanda
https://mab-viii.github.io/esp/abstracts.html
https://hdl.handle.net/20.500.12272/14903
identifier_str_mv Libro de resúmenes del VIII Encuentro Argentino de Materia Blanda
url https://mab-viii.github.io/esp/abstracts.html
https://hdl.handle.net/20.500.12272/14903
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Análisis de la estabilidad dinámica de nanocables no covalentes con potenciales propiedades elastoméricas y electrónicas
MAECRE0010098
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
Attribution-NonCommercial-ShareAlike 4.0 International
http://creativecommons.org/licenses/by-nc-sa/4.0/
Acceso abierto
eu_rights_str_mv openAccess
rights_invalid_str_mv Attribution-NonCommercial-ShareAlike 4.0 International
http://creativecommons.org/licenses/by-nc-sa/4.0/
Acceso abierto
dc.format.none.fl_str_mv pdf
application/pdf
dc.source.none.fl_str_mv reponame:Repositorio Institucional Abierto (UTN)
instname:Universidad Tecnológica Nacional
reponame_str Repositorio Institucional Abierto (UTN)
collection Repositorio Institucional Abierto (UTN)
instname_str Universidad Tecnológica Nacional
repository.name.fl_str_mv Repositorio Institucional Abierto (UTN) - Universidad Tecnológica Nacional
repository.mail.fl_str_mv gestionria@rec.utn.edu.ar; fsuarez@rec.utn.edu.ar
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score 13.265058

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