Surface behavior of N-dodecylimidazole at air/water interfaces

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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 orienta...

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Detalles Bibliográficos
Autor principal: Rodriguez, J.
Otros Autores: Laria, D.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2007
Acceso en línea:Registro en Scopus
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Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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100 1 |a Rodriguez, J. 
245 1 0 |a Surface behavior of N-dodecylimidazole at air/water interfaces 
260 |c 2007 
270 1 0 |m Laria, D.; Unidad Actividad Química, Comisión Nacional de Energía Atómica, Avenida Libertador 8250, 1429, Buenos Aires, Argentina; email: dhlaria@cnea.gov.ar 
506 |2 openaire  |e Política editorial 
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504 |a In order to bring the two sets of curves to the same asymptotic behavior at large distances, the density of site γ at the surface, that is, ργ, was taken as half of the bulk value; For recent studies dealing for proton transfer in water in the close vicinity of a phospholipid membrane and in channels, see: Smondyrev, A. M, Voth, G. A. Biophys. J. 2003, 85, 864; Wu, Y., Voth, G.A., (2002) Biophys. J, 82, p. 1460 
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520 3 |a 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.  |l eng 
593 |a Departamento de Quimica Inorganica, Analitica y Quimica-Fisica e INQUIMAE, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellón II, 1428, Buenos Aires, Argentina 
593 |a Unidad Actividad Química, Comisión Nacional de Energía Atómica, Avenida Libertador 8250, 1429, Buenos Aires, Argentina 
690 1 0 |a COMPUTER SIMULATION 
690 1 0 |a HAMILTONIANS 
690 1 0 |a INTERFACES (MATERIALS) 
690 1 0 |a MATHEMATICAL MODELS 
690 1 0 |a MOLECULAR DYNAMICS 
690 1 0 |a MONOLAYERS 
690 1 0 |a SURFACE PROPERTIES 
690 1 0 |a ACIDIC BEHAVIOR 
690 1 0 |a HAMILTONIAN MODEL 
690 1 0 |a NITROGEN COMPOUNDS 
700 1 |a Laria, D. 
773 0 |d 2007  |g v. 111  |h pp. 908-915  |k n. 2  |p J. Phys. Chem. C  |x 19327447  |t Journal of Physical Chemistry C 
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856 4 0 |u https://doi.org/10.1021/jp0650883  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_19327447_v111_n2_p908_Rodriguez  |y Handle 
856 4 0 |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v111_n2_p908_Rodriguez  |y Registro en la Biblioteca Digital 
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