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Rodriguez, J.; Martí, J.; Guàrdia, E.; Laria, D. "Protons in non-ionic aqueous reverse micelles" (2007) Journal of Physical Chemistry B. 111(17):4432-4439
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Abstract:

Using molecular dynamics techniques, we investigate the solvation of an excess proton within an aqueous reverse micelle in vacuo, with the neutral surfactant diethylene glycol monodecyl ether [CH3CH2) 11(OC2H4)2-OH]. The simulation experiments were performed using a multistate empirical valence bond Hamiltonian model. Our results show that the stable solvation environments for the excess proton are located in the water-surfactant interface and that its first solvation shell is composed exclusively by water molecules. The relative prevalence of Eigen- versus Zundel-like solvation structures is investigated; compared to bulk results, Zundel-like structures in micelles become somewhat more stable. Characteristic times for the proton translocation jumps have been computed using population relaxation time correlation functions. The micellar rate for proton transfer is approximately 40x smaller than that found in bulk water at ambient conditions. Differences in the computed rates are examined in terms of the hydrogen-bond connectivity involving the first solvation shell of the excess charge with the rest of the micellar environment. Simulation results would indicate that proton transfers are correlated with rare episodes during which the HB connectivity between the first and second solvation shells suffers profound modifications. © 2007 American Chemical Society.

Registro:

Documento: Artículo
Título:Protons in non-ionic aqueous reverse micelles
Autor:Rodriguez, J.; Martí, J.; Guàrdia, E.; Laria, D.
Filiación:Departamento de Química Inorgánica, Analítica y Qumica-Física, INQUIMAE, Ciudad Universitaria, Pabellón II, 1428, Buenos Aires, Argentina
Unidad Actividad Física, Comisión Nacional de Energía Atómica, Avenida Libertador 8250, 1429, Buenos Aires, Argentina
Departament de Física i Enginyeria Nuclear, Universitat Polytècnica de Catalunya, B4-B5 Campus Nord, 08034 Barcelona, Spain
Palabras clave:Ethers; Hamiltonians; Hydrogen bonds; Interfaces (materials); Molecular dynamics; Protons; Relaxation time; Solvation; Surface active agents; Correlation functions; Hamiltonian models; Monodecyl ether; Water surfactant interface; Micelles
Año:2007
Volumen:111
Número:17
Página de inicio:4432
Página de fin:4439
DOI: http://dx.doi.org/10.1021/jp0703410
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_v111_n17_p4432_Rodriguez

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Citas:

---------- APA ----------
Rodriguez, J., Martí, J., Guàrdia, E. & Laria, D. (2007) . Protons in non-ionic aqueous reverse micelles. Journal of Physical Chemistry B, 111(17), 4432-4439.
http://dx.doi.org/10.1021/jp0703410
---------- CHICAGO ----------
Rodriguez, J., Martí, J., Guàrdia, E., Laria, D. "Protons in non-ionic aqueous reverse micelles" . Journal of Physical Chemistry B 111, no. 17 (2007) : 4432-4439.
http://dx.doi.org/10.1021/jp0703410
---------- MLA ----------
Rodriguez, J., Martí, J., Guàrdia, E., Laria, D. "Protons in non-ionic aqueous reverse micelles" . Journal of Physical Chemistry B, vol. 111, no. 17, 2007, pp. 4432-4439.
http://dx.doi.org/10.1021/jp0703410
---------- VANCOUVER ----------
Rodriguez, J., Martí, J., Guàrdia, E., Laria, D. Protons in non-ionic aqueous reverse micelles. J Phys Chem B. 2007;111(17):4432-4439.
http://dx.doi.org/10.1021/jp0703410