Abstract:
Using molecular dynamics techniques, we investigate surface states of the surfactant N-dodecylimidazole (DIm) in its basic and acid forms adsorbed at the water/air interface. Two different surface coverages were examined: an infinitely diluted detergent and a saturated monolayer. Spatial and orientational correlations of the surfactants and the aqueous substrate are presented. At large surface coverages, Dim presents two solvation states with well differentiated structural and dynamical characteristics. Solvation of the protonated surfactant becomes unstable at large concentrations, while the relative stability of the surface states of N-dodecylimidazolium (DImH +) with respect to bulk states increases at infinite dilution. The surface acidic behavior of DImH+ was investigated using a multistate empirical valence bond Hamiltonian model. Our simulation results suggest that the acidic characteristics of Dim are enhanced at the surface. The differences are rationalized in terms of the distinctive features in the overall solvation structure of the reactive complex. © 2007 American Chemical Society.
Registro:
Documento: |
Artículo
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Título: | Surface behavior of N-dodecylimidazole at air/water interfaces |
Autor: | Rodriguez, J.; Laria, D. |
Filiación: | Departamento de Quimica Inorganica, Analitica y Quimica-Fisica e INQUIMAE, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellón II, 1428, Buenos Aires, Argentina Unidad Actividad Química, Comisión Nacional de Energía Atómica, Avenida Libertador 8250, 1429, Buenos Aires, Argentina
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Palabras clave: | Computer simulation; Hamiltonians; Interfaces (materials); Mathematical models; Molecular dynamics; Monolayers; Surface properties; Acidic behavior; Hamiltonian model; Nitrogen compounds |
Año: | 2007
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Volumen: | 111
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Número: | 2
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Página de inicio: | 908
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Página de fin: | 915
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DOI: |
http://dx.doi.org/10.1021/jp0650883 |
Título revista: | Journal of Physical Chemistry C
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Título revista abreviado: | J. Phys. Chem. C
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ISSN: | 19327447
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v111_n2_p908_Rodriguez |
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Citas:
---------- APA ----------
Rodriguez, J. & Laria, D.
(2007)
. Surface behavior of N-dodecylimidazole at air/water interfaces. Journal of Physical Chemistry C, 111(2), 908-915.
http://dx.doi.org/10.1021/jp0650883---------- CHICAGO ----------
Rodriguez, J., Laria, D.
"Surface behavior of N-dodecylimidazole at air/water interfaces"
. Journal of Physical Chemistry C 111, no. 2
(2007) : 908-915.
http://dx.doi.org/10.1021/jp0650883---------- MLA ----------
Rodriguez, J., Laria, D.
"Surface behavior of N-dodecylimidazole at air/water interfaces"
. Journal of Physical Chemistry C, vol. 111, no. 2, 2007, pp. 908-915.
http://dx.doi.org/10.1021/jp0650883---------- VANCOUVER ----------
Rodriguez, J., Laria, D. Surface behavior of N-dodecylimidazole at air/water interfaces. J. Phys. Chem. C. 2007;111(2):908-915.
http://dx.doi.org/10.1021/jp0650883