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dc.contributor.author
Elola, Maria Dolores
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dc.contributor.author
Rodriguez, Javier
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dc.date.available
2019-10-10T18:38:15Z
dc.date.issued
2014-01
dc.identifier.citation
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
dc.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/85575
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
solvation dynamics
dc.subject
confinement
dc.subject
micelles
dc.subject
comuter simulations
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Solvation of Coumarin 480 within nano-confining environments: Structure and dynamics
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-10-10T17:50:24Z
dc.journal.volume
140
dc.journal.number
3
dc.journal.pagination
34702-34710
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
College Park
dc.description.fil
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
dc.description.fil
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
dc.journal.title
Journal of Chemical Physics
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://scitation.aip.org/content/aip/journal/jcp/140/3/10.1063/1.4861586
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/1.4861586
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