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Abstract:

Structural properties pertaining to the solvation of mixtures of dodecytrimethylammonium/dodecylsulfate adsorbed at water/air interfaces were studied using molecular dynamics techniques. Two different surfactant coverages, both in the submonolayer regime, were considered: an infinite-diluted catanionic pair and an equimolar mixture, at a surface concentration of 78.7 Å2/headgroup. The most stable solvated structures for the single surfactant pair correspond to contact-head-ion-pairs (CHIP) at a distance close to 5 Å. In addition, marginally stable solvent-separated-head-ion-pairs (SSHIP) at distances ∼ 7 Å were also observed. The mean free energy for the dissociation of CHIP was estimated to be ∼ 1 kcal/mol. At finite surfactant concentrations, one observes a considerable degree of clustering between the amphiphiles, due to the strong Coulomb coupling between headgroups. The resulting spatial domains show asymmetric structures with linear dimensions comparable to the simulation box, suggesting the onset of percolative structures. The connectivity pattern of these domains was interpreted in terms of a simplified model consisting of two-dimensional charged Lennard-Jones spheres. © 2005 American Chemical Society.

Registro:

Documento: Artículo
Título:Computer simulations of catanionic surfactants adsorbed at air/water interfaces
Autor:Rodriguez, J.; Clavero, E.; Laria, D.
Filiación:Departamento de Química Inorgánica, Analítica y Química-Física, INQUIMAE, Pabellón II, 1428 Buenos Aires, Argentina
Unidad Actividad Química, Comisión Nacional de Energía Atómica, Avenida Libertador 8250, 1429 Buenos Aires, Argentina
Palabras clave:Air; Computer simulation; Interfaces (materials); Molecular dynamics; Monolayers; Percolation (computer storage); Surface active agents; Amphiphiles; Contact-head-ion-pairs (CHIP); Dodecylsulfate; Dodecytrimethylammonium; Equimolar mixture; Submonolayer regime; Positive ions
Año:2005
Volumen:109
Número:51
Página de inicio:24427
Página de fin:24433
DOI: http://dx.doi.org/10.1021/jp055310o
Título revista:Journal of Physical Chemistry B
Título revista abreviado:J Phys Chem B
ISSN:15206106
CODEN:JPCBF
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v109_n51_p24427_Rodriguez

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Citas:

---------- APA ----------
Rodriguez, J., Clavero, E. & Laria, D. (2005) . Computer simulations of catanionic surfactants adsorbed at air/water interfaces. Journal of Physical Chemistry B, 109(51), 24427-24433.
http://dx.doi.org/10.1021/jp055310o
---------- CHICAGO ----------
Rodriguez, J., Clavero, E., Laria, D. "Computer simulations of catanionic surfactants adsorbed at air/water interfaces" . Journal of Physical Chemistry B 109, no. 51 (2005) : 24427-24433.
http://dx.doi.org/10.1021/jp055310o
---------- MLA ----------
Rodriguez, J., Clavero, E., Laria, D. "Computer simulations of catanionic surfactants adsorbed at air/water interfaces" . Journal of Physical Chemistry B, vol. 109, no. 51, 2005, pp. 24427-24433.
http://dx.doi.org/10.1021/jp055310o
---------- VANCOUVER ----------
Rodriguez, J., Clavero, E., Laria, D. Computer simulations of catanionic surfactants adsorbed at air/water interfaces. J Phys Chem B. 2005;109(51):24427-24433.
http://dx.doi.org/10.1021/jp055310o