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dc.contributor.author
Agazzi, Federico Martin
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dc.contributor.author
Correa, Nestor Mariano
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dc.contributor.author
Rodriguez, Javier
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dc.date.available
2018-01-26T15:35:01Z
dc.date.issued
2014-07
dc.identifier.citation
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
dc.identifier.issn
0743-7463
dc.identifier.uri
http://hdl.handle.net/11336/34672
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
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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
Reverse Micelles
dc.subject
Surfactant
dc.subject
Molecular Dynamics
dc.subject
Bhdc
dc.subject.classification
Otras Ciencias Químicas
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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
Molecular Dynamics Simulation of Water/BHDC Cationic Reverse Micelles. Structural Characterization, Dynamical Properties, and Influence of Solvent on Intermicellar Interactions
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-01-25T20:49:14Z
dc.journal.volume
30
dc.journal.number
32
dc.journal.pagination
9643-9653
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
Washington, DC
dc.description.fil
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
dc.description.fil
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
dc.description.fil
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
dc.journal.title
Langmuir
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/pubs.acs.org/doi/abs/10.1021/la501964q
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/la501964q
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