Molecular Dynamics Simulation of Water/BHDC Cationic Reverse Micelles. Structural Characterization, Dynamical Properties, and Influence of Solvent on Intermicellar Interactions

Autores
Agazzi, Federico Martin; Correa, Nestor Mariano; Rodriguez, Javier
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We report results obtained from molecular dynamics (MD) experiments of benzylhexadecyldimethylammonium chloride (BHDC) cationic reverse micelles (RMs). In particular we analyzed equilibrium and dynamical characteristics of water/BHDC RMs in pure benzene, at two different water/BHDC ratios (W0 = 5 and W0 = 10). The RMs appear as elliptical aggregates with eccentricities close to ∼0.9. Analysis of the different spatial correlations reveals three different spatial domains in the RMs: a water inner pool, the surfactant interface, and the external solvent. The calculated accessible surface areas for the aqueous inner cores suggest a strong penetration of solvent molecules within the micellar interface domains. Comparison between the density profiles of both RMs shows an increment of the broadness in the distributions of all species at the interface, along with an increasing overlap between the tail segments of the surfactant and benzene molecules as one considers larger micelles. For the dynamical side, the rotational characteristic time scale for the confined water was found to be 1 order of magnitude larger than that of the bulk water. A similar effect was also observed for hydrogen bond dynamics. Both retardation effects diminish with the size of the aggregate. To the estimate the influence of the external solvent on the intermicellar interactions, free energy profiles for the coalescence process between RMs of similar size in pure benzene and in a n-heptane/benzene mixture were also investigated. The results indicate that the association process is facilitated by the presence of n-heptane in the external nonpolar phase. Comparison with previous theoretical and experimental results is also carried out.
Fil: Agazzi, Federico Martin. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Correa, Nestor Mariano. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Rodriguez, Javier. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
Materia
Reverse Micelles
Surfactant
Molecular Dynamics
Bhdc
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:11336/34672
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Molecular Dynamics Simulation of Water/BHDC Cationic Reverse Micelles. Structural Characterization, Dynamical Properties, and Influence of Solvent on Intermicellar InteractionsAgazzi, Federico MartinCorrea, Nestor MarianoRodriguez, JavierReverse MicellesSurfactantMolecular DynamicsBhdchttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We report results obtained from molecular dynamics (MD) experiments of benzylhexadecyldimethylammonium chloride (BHDC) cationic reverse micelles (RMs). In particular we analyzed equilibrium and dynamical characteristics of water/BHDC RMs in pure benzene, at two different water/BHDC ratios (W0 = 5 and W0 = 10). The RMs appear as elliptical aggregates with eccentricities close to ∼0.9. Analysis of the different spatial correlations reveals three different spatial domains in the RMs: a water inner pool, the surfactant interface, and the external solvent. The calculated accessible surface areas for the aqueous inner cores suggest a strong penetration of solvent molecules within the micellar interface domains. Comparison between the density profiles of both RMs shows an increment of the broadness in the distributions of all species at the interface, along with an increasing overlap between the tail segments of the surfactant and benzene molecules as one considers larger micelles. For the dynamical side, the rotational characteristic time scale for the confined water was found to be 1 order of magnitude larger than that of the bulk water. A similar effect was also observed for hydrogen bond dynamics. Both retardation effects diminish with the size of the aggregate. To the estimate the influence of the external solvent on the intermicellar interactions, free energy profiles for the coalescence process between RMs of similar size in pure benzene and in a n-heptane/benzene mixture were also investigated. The results indicate that the association process is facilitated by the presence of n-heptane in the external nonpolar phase. Comparison with previous theoretical and experimental results is also carried out.Fil: Agazzi, Federico Martin. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Correa, Nestor Mariano. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Rodriguez, Javier. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; ArgentinaAmerican Chemical Society2014-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/34672Agazzi, Federico Martin; Correa, Nestor Mariano; Rodriguez, Javier; Molecular Dynamics Simulation of Water/BHDC Cationic Reverse Micelles. Structural Characterization, Dynamical Properties, and Influence of Solvent on Intermicellar Interactions; American Chemical Society; Langmuir; 30; 32; 7-2014; 9643-96530743-7463CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/pubs.acs.org/doi/abs/10.1021/la501964qinfo:eu-repo/semantics/altIdentifier/doi/10.1021/la501964qinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:35:52Zoai:ri.conicet.gov.ar:11336/34672instacron: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 09:35:53.028CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Molecular Dynamics Simulation of Water/BHDC Cationic Reverse Micelles. Structural Characterization, Dynamical Properties, and Influence of Solvent on Intermicellar Interactions
title Molecular Dynamics Simulation of Water/BHDC Cationic Reverse Micelles. Structural Characterization, Dynamical Properties, and Influence of Solvent on Intermicellar Interactions
spellingShingle Molecular Dynamics Simulation of Water/BHDC Cationic Reverse Micelles. Structural Characterization, Dynamical Properties, and Influence of Solvent on Intermicellar Interactions
Agazzi, Federico Martin
Reverse Micelles
Surfactant
Molecular Dynamics
Bhdc
title_short Molecular Dynamics Simulation of Water/BHDC Cationic Reverse Micelles. Structural Characterization, Dynamical Properties, and Influence of Solvent on Intermicellar Interactions
title_full Molecular Dynamics Simulation of Water/BHDC Cationic Reverse Micelles. Structural Characterization, Dynamical Properties, and Influence of Solvent on Intermicellar Interactions
title_fullStr Molecular Dynamics Simulation of Water/BHDC Cationic Reverse Micelles. Structural Characterization, Dynamical Properties, and Influence of Solvent on Intermicellar Interactions
title_full_unstemmed Molecular Dynamics Simulation of Water/BHDC Cationic Reverse Micelles. Structural Characterization, Dynamical Properties, and Influence of Solvent on Intermicellar Interactions
title_sort Molecular Dynamics Simulation of Water/BHDC Cationic Reverse Micelles. Structural Characterization, Dynamical Properties, and Influence of Solvent on Intermicellar Interactions
dc.creator.none.fl_str_mv Agazzi, Federico Martin
Correa, Nestor Mariano
Rodriguez, Javier
author Agazzi, Federico Martin
author_facet Agazzi, Federico Martin
Correa, Nestor Mariano
Rodriguez, Javier
author_role author
author2 Correa, Nestor Mariano
Rodriguez, Javier
author2_role author
author
dc.subject.none.fl_str_mv Reverse Micelles
Surfactant
Molecular Dynamics
Bhdc
topic Reverse Micelles
Surfactant
Molecular Dynamics
Bhdc
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We report results obtained from molecular dynamics (MD) experiments of benzylhexadecyldimethylammonium chloride (BHDC) cationic reverse micelles (RMs). In particular we analyzed equilibrium and dynamical characteristics of water/BHDC RMs in pure benzene, at two different water/BHDC ratios (W0 = 5 and W0 = 10). The RMs appear as elliptical aggregates with eccentricities close to ∼0.9. Analysis of the different spatial correlations reveals three different spatial domains in the RMs: a water inner pool, the surfactant interface, and the external solvent. The calculated accessible surface areas for the aqueous inner cores suggest a strong penetration of solvent molecules within the micellar interface domains. Comparison between the density profiles of both RMs shows an increment of the broadness in the distributions of all species at the interface, along with an increasing overlap between the tail segments of the surfactant and benzene molecules as one considers larger micelles. For the dynamical side, the rotational characteristic time scale for the confined water was found to be 1 order of magnitude larger than that of the bulk water. A similar effect was also observed for hydrogen bond dynamics. Both retardation effects diminish with the size of the aggregate. To the estimate the influence of the external solvent on the intermicellar interactions, free energy profiles for the coalescence process between RMs of similar size in pure benzene and in a n-heptane/benzene mixture were also investigated. The results indicate that the association process is facilitated by the presence of n-heptane in the external nonpolar phase. Comparison with previous theoretical and experimental results is also carried out.
Fil: Agazzi, Federico Martin. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Correa, Nestor Mariano. Universidad Nacional de Río Cuarto. Facultad de Ciencias Exactas Fisicoquímicas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Rodriguez, Javier. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
description We report results obtained from molecular dynamics (MD) experiments of benzylhexadecyldimethylammonium chloride (BHDC) cationic reverse micelles (RMs). In particular we analyzed equilibrium and dynamical characteristics of water/BHDC RMs in pure benzene, at two different water/BHDC ratios (W0 = 5 and W0 = 10). The RMs appear as elliptical aggregates with eccentricities close to ∼0.9. Analysis of the different spatial correlations reveals three different spatial domains in the RMs: a water inner pool, the surfactant interface, and the external solvent. The calculated accessible surface areas for the aqueous inner cores suggest a strong penetration of solvent molecules within the micellar interface domains. Comparison between the density profiles of both RMs shows an increment of the broadness in the distributions of all species at the interface, along with an increasing overlap between the tail segments of the surfactant and benzene molecules as one considers larger micelles. For the dynamical side, the rotational characteristic time scale for the confined water was found to be 1 order of magnitude larger than that of the bulk water. A similar effect was also observed for hydrogen bond dynamics. Both retardation effects diminish with the size of the aggregate. To the estimate the influence of the external solvent on the intermicellar interactions, free energy profiles for the coalescence process between RMs of similar size in pure benzene and in a n-heptane/benzene mixture were also investigated. The results indicate that the association process is facilitated by the presence of n-heptane in the external nonpolar phase. Comparison with previous theoretical and experimental results is also carried out.
publishDate 2014
dc.date.none.fl_str_mv 2014-07
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/11336/34672
Agazzi, Federico Martin; Correa, Nestor Mariano; Rodriguez, Javier; Molecular Dynamics Simulation of Water/BHDC Cationic Reverse Micelles. Structural Characterization, Dynamical Properties, and Influence of Solvent on Intermicellar Interactions; American Chemical Society; Langmuir; 30; 32; 7-2014; 9643-9653
0743-7463
CONICET Digital
CONICET
url http://hdl.handle.net/11336/34672
identifier_str_mv Agazzi, Federico Martin; Correa, Nestor Mariano; Rodriguez, Javier; Molecular Dynamics Simulation of Water/BHDC Cationic Reverse Micelles. Structural Characterization, Dynamical Properties, and Influence of Solvent on Intermicellar Interactions; American Chemical Society; Langmuir; 30; 32; 7-2014; 9643-9653
0743-7463
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/pubs.acs.org/doi/abs/10.1021/la501964q
info:eu-repo/semantics/altIdentifier/doi/10.1021/la501964q
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
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 13.069144

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