Intermediate structures for higher level arrangements: catching disk-like micelles in decane phosphonic acid aqueous solutions

Autores
Schulz, Erica Patricia; Piñeiro, Angel; Rodríguez, José Luis Mariano; Minardi, Rosanna Marina; Frechero, Marisa Alejandra; Schulz, Pablo Carlos
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
It has been proposed that disk-like micelles may be precursors to the formation of lamellar liquid crystals. The possibility of obtaining n-decane phosphonic acid (DPA) disklike micelles in aqueous solution without the addition of a second ionic surfactant led us to study in detail the low-concentration range of this system by both a battery of experimental techniques and molecular dynamics (MD) simulations. The experimental results indicate that premicelles with some capacity to solubilize dyes are formed at 0.05 mM. The critical micelle concentration (cmc) was found to be 0.260 ± 0.023 mM, much lower than that previously reported in the literature. Spherical micelles, which immediately grow, leading to disk-like micelles, are probably formed at this concentration. At 0.454 ± 0.066 mM, disk-like micelles become unstable, giving rise to the formation of an emulsion of lamellar mesophase that dominates the system beyond 0.670 ± 0.045 mM. These experimental results were corroborated by MD simulations which, additionally, allow describing the structure of the obtained micelles at atomic level. The analysis of the MD trajectories revealed the presence of strong intermolecular hydrogen bonds between the surfactant headgroups, producing a compact polar layer with low water content. The formation of such H-bond network could explain the ability of this surfactant to form disk-like micelles at concentrations close to the cmc.
Fil: Schulz, Erica Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
Fil: Piñeiro, Angel. Universidad de Santiago de Compostela. Departamento de Física Aplicada; España
Fil: Rodríguez, José Luis Mariano. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina
Fil: Minardi, Rosanna Marina. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina
Fil: Frechero, Marisa Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
Fil: Schulz, Pablo Carlos. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina
Materia
Disk-Like Micelles
N-Decane Phosphonic Acid
Molecular Dynamics (Md) Simulations
Nivel de accesibilidad
acceso abierto
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:11336/5428
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/5428
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Intermediate structures for higher level arrangements: catching disk-like micelles in decane phosphonic acid aqueous solutionsSchulz, Erica PatriciaPiñeiro, AngelRodríguez, José Luis MarianoMinardi, Rosanna MarinaFrechero, Marisa AlejandraSchulz, Pablo CarlosDisk-Like MicellesN-Decane Phosphonic AcidMolecular Dynamics (Md) Simulationshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1It has been proposed that disk-like micelles may be precursors to the formation of lamellar liquid crystals. The possibility of obtaining n-decane phosphonic acid (DPA) disklike micelles in aqueous solution without the addition of a second ionic surfactant led us to study in detail the low-concentration range of this system by both a battery of experimental techniques and molecular dynamics (MD) simulations. The experimental results indicate that premicelles with some capacity to solubilize dyes are formed at 0.05 mM. The critical micelle concentration (cmc) was found to be 0.260 ± 0.023 mM, much lower than that previously reported in the literature. Spherical micelles, which immediately grow, leading to disk-like micelles, are probably formed at this concentration. At 0.454 ± 0.066 mM, disk-like micelles become unstable, giving rise to the formation of an emulsion of lamellar mesophase that dominates the system beyond 0.670 ± 0.045 mM. These experimental results were corroborated by MD simulations which, additionally, allow describing the structure of the obtained micelles at atomic level. The analysis of the MD trajectories revealed the presence of strong intermolecular hydrogen bonds between the surfactant headgroups, producing a compact polar layer with low water content. The formation of such H-bond network could explain the ability of this surfactant to form disk-like micelles at concentrations close to the cmc.Fil: Schulz, Erica Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; ArgentinaFil: Piñeiro, Angel. Universidad de Santiago de Compostela. Departamento de Física Aplicada; EspañaFil: Rodríguez, José Luis Mariano. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; ArgentinaFil: Minardi, Rosanna Marina. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; ArgentinaFil: Frechero, Marisa Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; ArgentinaFil: Schulz, Pablo Carlos. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; ArgentinaAmerican Chemical Society2013-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5428Schulz, Erica Patricia; Piñeiro, Angel; Rodríguez, José Luis Mariano; Minardi, Rosanna Marina; Frechero, Marisa Alejandra; et al.; Intermediate structures for higher level arrangements: catching disk-like micelles in decane phosphonic acid aqueous solutions; American Chemical Society; Journal of Physical Chemistry B; 117; 20; 4-2013; 6231–62401520-6106enginfo:eu-repo/semantics/altIdentifier/pmid/23631708info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp312713einfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1021/jp312713einfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:51:44Zoai:ri.conicet.gov.ar:11336/5428instacron: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:34982025-10-15 14:51:45.211CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Intermediate structures for higher level arrangements: catching disk-like micelles in decane phosphonic acid aqueous solutions
title Intermediate structures for higher level arrangements: catching disk-like micelles in decane phosphonic acid aqueous solutions
spellingShingle Intermediate structures for higher level arrangements: catching disk-like micelles in decane phosphonic acid aqueous solutions
Schulz, Erica Patricia
Disk-Like Micelles
N-Decane Phosphonic Acid
Molecular Dynamics (Md) Simulations
title_short Intermediate structures for higher level arrangements: catching disk-like micelles in decane phosphonic acid aqueous solutions
title_full Intermediate structures for higher level arrangements: catching disk-like micelles in decane phosphonic acid aqueous solutions
title_fullStr Intermediate structures for higher level arrangements: catching disk-like micelles in decane phosphonic acid aqueous solutions
title_full_unstemmed Intermediate structures for higher level arrangements: catching disk-like micelles in decane phosphonic acid aqueous solutions
title_sort Intermediate structures for higher level arrangements: catching disk-like micelles in decane phosphonic acid aqueous solutions
dc.creator.none.fl_str_mv Schulz, Erica Patricia
Piñeiro, Angel
Rodríguez, José Luis Mariano
Minardi, Rosanna Marina
Frechero, Marisa Alejandra
Schulz, Pablo Carlos
author Schulz, Erica Patricia
author_facet Schulz, Erica Patricia
Piñeiro, Angel
Rodríguez, José Luis Mariano
Minardi, Rosanna Marina
Frechero, Marisa Alejandra
Schulz, Pablo Carlos
author_role author
author2 Piñeiro, Angel
Rodríguez, José Luis Mariano
Minardi, Rosanna Marina
Frechero, Marisa Alejandra
Schulz, Pablo Carlos
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Disk-Like Micelles
N-Decane Phosphonic Acid
Molecular Dynamics (Md) Simulations
topic Disk-Like Micelles
N-Decane Phosphonic Acid
Molecular Dynamics (Md) Simulations
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv It has been proposed that disk-like micelles may be precursors to the formation of lamellar liquid crystals. The possibility of obtaining n-decane phosphonic acid (DPA) disklike micelles in aqueous solution without the addition of a second ionic surfactant led us to study in detail the low-concentration range of this system by both a battery of experimental techniques and molecular dynamics (MD) simulations. The experimental results indicate that premicelles with some capacity to solubilize dyes are formed at 0.05 mM. The critical micelle concentration (cmc) was found to be 0.260 ± 0.023 mM, much lower than that previously reported in the literature. Spherical micelles, which immediately grow, leading to disk-like micelles, are probably formed at this concentration. At 0.454 ± 0.066 mM, disk-like micelles become unstable, giving rise to the formation of an emulsion of lamellar mesophase that dominates the system beyond 0.670 ± 0.045 mM. These experimental results were corroborated by MD simulations which, additionally, allow describing the structure of the obtained micelles at atomic level. The analysis of the MD trajectories revealed the presence of strong intermolecular hydrogen bonds between the surfactant headgroups, producing a compact polar layer with low water content. The formation of such H-bond network could explain the ability of this surfactant to form disk-like micelles at concentrations close to the cmc.
Fil: Schulz, Erica Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
Fil: Piñeiro, Angel. Universidad de Santiago de Compostela. Departamento de Física Aplicada; España
Fil: Rodríguez, José Luis Mariano. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina
Fil: Minardi, Rosanna Marina. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina
Fil: Frechero, Marisa Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
Fil: Schulz, Pablo Carlos. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina
description It has been proposed that disk-like micelles may be precursors to the formation of lamellar liquid crystals. The possibility of obtaining n-decane phosphonic acid (DPA) disklike micelles in aqueous solution without the addition of a second ionic surfactant led us to study in detail the low-concentration range of this system by both a battery of experimental techniques and molecular dynamics (MD) simulations. The experimental results indicate that premicelles with some capacity to solubilize dyes are formed at 0.05 mM. The critical micelle concentration (cmc) was found to be 0.260 ± 0.023 mM, much lower than that previously reported in the literature. Spherical micelles, which immediately grow, leading to disk-like micelles, are probably formed at this concentration. At 0.454 ± 0.066 mM, disk-like micelles become unstable, giving rise to the formation of an emulsion of lamellar mesophase that dominates the system beyond 0.670 ± 0.045 mM. These experimental results were corroborated by MD simulations which, additionally, allow describing the structure of the obtained micelles at atomic level. The analysis of the MD trajectories revealed the presence of strong intermolecular hydrogen bonds between the surfactant headgroups, producing a compact polar layer with low water content. The formation of such H-bond network could explain the ability of this surfactant to form disk-like micelles at concentrations close to the cmc.
publishDate 2013
dc.date.none.fl_str_mv 2013-04
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/11336/5428
Schulz, Erica Patricia; Piñeiro, Angel; Rodríguez, José Luis Mariano; Minardi, Rosanna Marina; Frechero, Marisa Alejandra; et al.; Intermediate structures for higher level arrangements: catching disk-like micelles in decane phosphonic acid aqueous solutions; American Chemical Society; Journal of Physical Chemistry B; 117; 20; 4-2013; 6231–6240
1520-6106
url http://hdl.handle.net/11336/5428
identifier_str_mv Schulz, Erica Patricia; Piñeiro, Angel; Rodríguez, José Luis Mariano; Minardi, Rosanna Marina; Frechero, Marisa Alejandra; et al.; Intermediate structures for higher level arrangements: catching disk-like micelles in decane phosphonic acid aqueous solutions; American Chemical Society; Journal of Physical Chemistry B; 117; 20; 4-2013; 6231–6240
1520-6106
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/pmid/23631708
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp312713e
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp312713e
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
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 American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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 13.22299

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