Solvation of Coumarin 480 within nano-confining environments: Structure and dynamics

Autores
Elola, Maria Dolores; Rodriguez, Javier
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Equilibrium and dynamical characteristics pertaining to the solvation of the fluorescent probe Coumarin 480 within different confining environments are investigated using molecular dynamics simulations. Three kinds of confining systems are examined: (i) the cetyltrimethylammonium bromide (CTAB)/isooctane/1-hexanol/water; cationic inverse micelle (IM) (ii) a CTAB/water direct micelle (DM), and (iii) a silica-surfactant nanocomposite, comprising a cylindrical silica pore (SP) containing small amounts of water and CTAB species adsorbed at the pore walls. The solvation structures in the three environments differ at a qualitative level: an exchange between bulk- and interface-like solvation states was found in the IM, whereas in the DM, the solvation states of the probe are characterized by its embedding at the interface, trapped among the surfactant heads and tails. Within the SP structure, the coumarin exhibits alternations between internal and interfacial solvation states that occur on a ∼20 ns time scale and operate via 90° rotations of its molecular plane. The solvation responses of the environment following a vertical excitation of the probe are also investigated. Solvation times resulted between 2 and 1000 times longer than those found in bulk water, with a fast-to-slow trend IM→DM→SP, which can be interpreted in terms of the solvation structures that prevail in each case.
Fil: Elola, Maria Dolores. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Rodriguez, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina
Materia
solvation dynamics
confinement
micelles
comuter 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:11336/85575
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Solvation of Coumarin 480 within nano-confining environments: Structure and dynamicsElola, Maria DoloresRodriguez, Javiersolvation dynamicsconfinementmicellescomuter simulationshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Equilibrium and dynamical characteristics pertaining to the solvation of the fluorescent probe Coumarin 480 within different confining environments are investigated using molecular dynamics simulations. Three kinds of confining systems are examined: (i) the cetyltrimethylammonium bromide (CTAB)/isooctane/1-hexanol/water; cationic inverse micelle (IM) (ii) a CTAB/water direct micelle (DM), and (iii) a silica-surfactant nanocomposite, comprising a cylindrical silica pore (SP) containing small amounts of water and CTAB species adsorbed at the pore walls. The solvation structures in the three environments differ at a qualitative level: an exchange between bulk- and interface-like solvation states was found in the IM, whereas in the DM, the solvation states of the probe are characterized by its embedding at the interface, trapped among the surfactant heads and tails. Within the SP structure, the coumarin exhibits alternations between internal and interfacial solvation states that occur on a ∼20 ns time scale and operate via 90° rotations of its molecular plane. The solvation responses of the environment following a vertical excitation of the probe are also investigated. Solvation times resulted between 2 and 1000 times longer than those found in bulk water, with a fast-to-slow trend IM→DM→SP, which can be interpreted in terms of the solvation structures that prevail in each case.Fil: Elola, Maria Dolores. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Rodriguez, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); ArgentinaAmerican Institute of Physics2014-01info: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/11336/85575Elola, Maria Dolores; Rodriguez, Javier; Solvation of Coumarin 480 within nano-confining environments: Structure and dynamics; American Institute of Physics; Journal of Chemical Physics; 140; 3; 1-2014; 34702-347100021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://scitation.aip.org/content/aip/journal/jcp/140/3/10.1063/1.4861586info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4861586info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:51:33Zoai:ri.conicet.gov.ar:11336/85575instacron: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:34982025-09-03 09:51:34.243CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Solvation of Coumarin 480 within nano-confining environments: Structure and dynamics
title Solvation of Coumarin 480 within nano-confining environments: Structure and dynamics
spellingShingle Solvation of Coumarin 480 within nano-confining environments: Structure and dynamics
Elola, Maria Dolores
solvation dynamics
confinement
micelles
comuter simulations
title_short Solvation of Coumarin 480 within nano-confining environments: Structure and dynamics
title_full Solvation of Coumarin 480 within nano-confining environments: Structure and dynamics
title_fullStr Solvation of Coumarin 480 within nano-confining environments: Structure and dynamics
title_full_unstemmed Solvation of Coumarin 480 within nano-confining environments: Structure and dynamics
title_sort Solvation of Coumarin 480 within nano-confining environments: Structure and dynamics
dc.creator.none.fl_str_mv Elola, Maria Dolores
Rodriguez, Javier
author Elola, Maria Dolores
author_facet Elola, Maria Dolores
Rodriguez, Javier
author_role author
author2 Rodriguez, Javier
author2_role author
dc.subject.none.fl_str_mv solvation dynamics
confinement
micelles
comuter simulations
topic solvation dynamics
confinement
micelles
comuter 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 Equilibrium and dynamical characteristics pertaining to the solvation of the fluorescent probe Coumarin 480 within different confining environments are investigated using molecular dynamics simulations. Three kinds of confining systems are examined: (i) the cetyltrimethylammonium bromide (CTAB)/isooctane/1-hexanol/water; cationic inverse micelle (IM) (ii) a CTAB/water direct micelle (DM), and (iii) a silica-surfactant nanocomposite, comprising a cylindrical silica pore (SP) containing small amounts of water and CTAB species adsorbed at the pore walls. The solvation structures in the three environments differ at a qualitative level: an exchange between bulk- and interface-like solvation states was found in the IM, whereas in the DM, the solvation states of the probe are characterized by its embedding at the interface, trapped among the surfactant heads and tails. Within the SP structure, the coumarin exhibits alternations between internal and interfacial solvation states that occur on a ∼20 ns time scale and operate via 90° rotations of its molecular plane. The solvation responses of the environment following a vertical excitation of the probe are also investigated. Solvation times resulted between 2 and 1000 times longer than those found in bulk water, with a fast-to-slow trend IM→DM→SP, which can be interpreted in terms of the solvation structures that prevail in each case.
Fil: Elola, Maria Dolores. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Rodriguez, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina
description Equilibrium and dynamical characteristics pertaining to the solvation of the fluorescent probe Coumarin 480 within different confining environments are investigated using molecular dynamics simulations. Three kinds of confining systems are examined: (i) the cetyltrimethylammonium bromide (CTAB)/isooctane/1-hexanol/water; cationic inverse micelle (IM) (ii) a CTAB/water direct micelle (DM), and (iii) a silica-surfactant nanocomposite, comprising a cylindrical silica pore (SP) containing small amounts of water and CTAB species adsorbed at the pore walls. The solvation structures in the three environments differ at a qualitative level: an exchange between bulk- and interface-like solvation states was found in the IM, whereas in the DM, the solvation states of the probe are characterized by its embedding at the interface, trapped among the surfactant heads and tails. Within the SP structure, the coumarin exhibits alternations between internal and interfacial solvation states that occur on a ∼20 ns time scale and operate via 90° rotations of its molecular plane. The solvation responses of the environment following a vertical excitation of the probe are also investigated. Solvation times resulted between 2 and 1000 times longer than those found in bulk water, with a fast-to-slow trend IM→DM→SP, which can be interpreted in terms of the solvation structures that prevail in each case.
publishDate 2014
dc.date.none.fl_str_mv 2014-01
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/11336/85575
Elola, Maria Dolores; Rodriguez, Javier; Solvation of Coumarin 480 within nano-confining environments: Structure and dynamics; American Institute of Physics; Journal of Chemical Physics; 140; 3; 1-2014; 34702-34710
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/85575
identifier_str_mv Elola, Maria Dolores; Rodriguez, Javier; Solvation of Coumarin 480 within nano-confining environments: Structure and dynamics; American Institute of Physics; Journal of Chemical Physics; 140; 3; 1-2014; 34702-34710
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://scitation.aip.org/content/aip/journal/jcp/140/3/10.1063/1.4861586
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4861586
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 American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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 12.885934

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