Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micelles

Autores
Rodriguez, Javier; Laria, Daniel Hector; Guàrdia, E.; Martí, J.
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present a study of the microscopic dynamics of water trapped in reverse non-ionic micelles by means of a series of molecular dynamics simulations. The analysis of the effects of micellar confinement on spectroscopical properties of an excess proton has also been considered. Our micelles were microemulsions made with the neutral surfactant diethylene glycol monodecyl ether [CH 3(CH2)11(OC2H4) 2OH]. Simulation experiments including the proton species were performed using a multistate empirical valence bond Hamiltonian model. Diffusion of water in the micelle is markedly slower than that in the bulk liquid, in the same fashion as happens with reorientational dynamics. Spectral densities of hydrogens revealed a blue-shift of the OH-stretching vibration together with a split of the main band into two components. Absorption lineshapes of the solvated proton in the vicinity of the internal surface of the micelle indicate the coexistence of Eigen-like and Zundel-like structures and a tendency to red-shifting (compared to the aqueous unconstrained excess proton case) of the two relevant spectral bands (around 2000 and 2500 wavenumbers) mainly due to the slower dynamics of proton vibrations in water near interfaces.
Fil: Rodriguez, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. Comisión Nacional de Energía Atómica; Argentina
Fil: Laria, Daniel Hector. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. Comisión Nacional de Energía Atómica; Argentina
Fil: Guàrdia, E.. Universidad Politécnica de Catalunya; España
Fil: Martí, J.. Universidad Politécnica de Catalunya; España
Materia
Protones
Micelas
Dinamica Molecular
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:11336/74824
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micellesRodriguez, JavierLaria, Daniel HectorGuàrdia, E.Martí, J.ProtonesMicelasDinamica Molecularhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We present a study of the microscopic dynamics of water trapped in reverse non-ionic micelles by means of a series of molecular dynamics simulations. The analysis of the effects of micellar confinement on spectroscopical properties of an excess proton has also been considered. Our micelles were microemulsions made with the neutral surfactant diethylene glycol monodecyl ether [CH 3(CH2)11(OC2H4) 2OH]. Simulation experiments including the proton species were performed using a multistate empirical valence bond Hamiltonian model. Diffusion of water in the micelle is markedly slower than that in the bulk liquid, in the same fashion as happens with reorientational dynamics. Spectral densities of hydrogens revealed a blue-shift of the OH-stretching vibration together with a split of the main band into two components. Absorption lineshapes of the solvated proton in the vicinity of the internal surface of the micelle indicate the coexistence of Eigen-like and Zundel-like structures and a tendency to red-shifting (compared to the aqueous unconstrained excess proton case) of the two relevant spectral bands (around 2000 and 2500 wavenumbers) mainly due to the slower dynamics of proton vibrations in water near interfaces.Fil: Rodriguez, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. Comisión Nacional de Energía Atómica; ArgentinaFil: Laria, Daniel Hector. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. Comisión Nacional de Energía Atómica; ArgentinaFil: Guàrdia, E.. Universidad Politécnica de Catalunya; EspañaFil: Martí, J.. Universidad Politécnica de Catalunya; EspañaRoyal Society of Chemistry2009-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/74824Rodriguez, Javier; Laria, Daniel Hector; Guàrdia, E.; Martí, J.; Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micelles; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 11; 10; 5-2009; 1484-14901463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/b816827jinfo:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2009/CP/b816827jinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:32:58Zoai:ri.conicet.gov.ar:11336/74824instacron: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 09:32:58.877CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micelles
title Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micelles
spellingShingle Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micelles
Rodriguez, Javier
Protones
Micelas
Dinamica Molecular
title_short Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micelles
title_full Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micelles
title_fullStr Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micelles
title_full_unstemmed Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micelles
title_sort Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micelles
dc.creator.none.fl_str_mv Rodriguez, Javier
Laria, Daniel Hector
Guàrdia, E.
Martí, J.
author Rodriguez, Javier
author_facet Rodriguez, Javier
Laria, Daniel Hector
Guàrdia, E.
Martí, J.
author_role author
author2 Laria, Daniel Hector
Guàrdia, E.
Martí, J.
author2_role author
author
author
dc.subject.none.fl_str_mv Protones
Micelas
Dinamica Molecular
topic Protones
Micelas
Dinamica Molecular
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 present a study of the microscopic dynamics of water trapped in reverse non-ionic micelles by means of a series of molecular dynamics simulations. The analysis of the effects of micellar confinement on spectroscopical properties of an excess proton has also been considered. Our micelles were microemulsions made with the neutral surfactant diethylene glycol monodecyl ether [CH 3(CH2)11(OC2H4) 2OH]. Simulation experiments including the proton species were performed using a multistate empirical valence bond Hamiltonian model. Diffusion of water in the micelle is markedly slower than that in the bulk liquid, in the same fashion as happens with reorientational dynamics. Spectral densities of hydrogens revealed a blue-shift of the OH-stretching vibration together with a split of the main band into two components. Absorption lineshapes of the solvated proton in the vicinity of the internal surface of the micelle indicate the coexistence of Eigen-like and Zundel-like structures and a tendency to red-shifting (compared to the aqueous unconstrained excess proton case) of the two relevant spectral bands (around 2000 and 2500 wavenumbers) mainly due to the slower dynamics of proton vibrations in water near interfaces.
Fil: Rodriguez, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. Comisión Nacional de Energía Atómica; Argentina
Fil: Laria, Daniel Hector. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina. Comisión Nacional de Energía Atómica; Argentina
Fil: Guàrdia, E.. Universidad Politécnica de Catalunya; España
Fil: Martí, J.. Universidad Politécnica de Catalunya; España
description We present a study of the microscopic dynamics of water trapped in reverse non-ionic micelles by means of a series of molecular dynamics simulations. The analysis of the effects of micellar confinement on spectroscopical properties of an excess proton has also been considered. Our micelles were microemulsions made with the neutral surfactant diethylene glycol monodecyl ether [CH 3(CH2)11(OC2H4) 2OH]. Simulation experiments including the proton species were performed using a multistate empirical valence bond Hamiltonian model. Diffusion of water in the micelle is markedly slower than that in the bulk liquid, in the same fashion as happens with reorientational dynamics. Spectral densities of hydrogens revealed a blue-shift of the OH-stretching vibration together with a split of the main band into two components. Absorption lineshapes of the solvated proton in the vicinity of the internal surface of the micelle indicate the coexistence of Eigen-like and Zundel-like structures and a tendency to red-shifting (compared to the aqueous unconstrained excess proton case) of the two relevant spectral bands (around 2000 and 2500 wavenumbers) mainly due to the slower dynamics of proton vibrations in water near interfaces.
publishDate 2009
dc.date.none.fl_str_mv 2009-05
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/11336/74824
Rodriguez, Javier; Laria, Daniel Hector; Guàrdia, E.; Martí, J.; Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micelles; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 11; 10; 5-2009; 1484-1490
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/74824
identifier_str_mv Rodriguez, Javier; Laria, Daniel Hector; Guàrdia, E.; Martí, J.; Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micelles; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 11; 10; 5-2009; 1484-1490
1463-9076
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/b816827j
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2009/CP/b816827j
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
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
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 13.070432

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