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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/5428
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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 Técnicas2025-09-29T09:56:33Zoai: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:34982025-09-29 09:56:34.137CONICET 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 |
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reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas |
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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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13.070432 |