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Abstract:

Experimental and theoretical studies suggest that the hydrophobicity of chemically heterogeneous surfaces may present important nonlinearities as a function of composition. In this article, this issue is systematically explored using molecular simulations. The hydrophobicity is characterized by computing the contact angle of water on flat interfaces and the desorption pressure of water from cylindrical nanopores. The studied interfaces are binary mixtures of hydrophilic and hydrophobic sites, with and without the ability to form hydrogen bonds with water, intercalated at different scales. Water is described with the mW coarse-grained potential, where hydrogen-bonds are modeled in the absence of explicit hydrogen atoms, via a three-body term that favors tetrahedral coordination. We found that the combination of particles exhibiting the same kind of coordination with water gives rise to a linear dependence of contact angle with respect to composition, in agreement with the Cassie model. However, when only the hydrophilic component can form hydrogen bonds, unprecedented deviations from linearity are observed, increasing the contact angle and the vapor pressure above their values in the purely hydrophobic interface. In particular, the maximum enhancement is seen when a 35% of hydrogen bonding molecules is randomly scattered on a hydrophobic background. This effect is very sensitive to the heterogeneity length-scale, being significantly attenuated when the hydrophilic domains reach a size of 2 nm. The observed behavior may be qualitatively rationalized via a simple modification of the Cassie model, by assuming a different microrugosity for hydrogen bonding and non-hydrogen bonding interfaces. © 2015 American Chemical Society.

Registro:

Documento: Artículo
Título:Hydrogen-Bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces
Autor:Factorovich, M.H.; Molinero, V.; Scherlis, D.A.
Filiación:Departamento de Química Inorgánica, Analítica y Química Física/INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, C1428EHA, Argentina
Department of Chemistry, University of Utah, 315 South 1400 East, Salt Lake City, UT 84112-0850, United States
Palabras clave:Atoms; Binary mixtures; Contact angle; Hydrophilicity; Hydrophobicity; Coarse-grained potential; Cylindrical nanopores; Heterogeneous surface; Hydrophilic and hydrophobic; Hydrophilic components; Hydrophobic interface; Molecular simulations; Tetrahedral coordination; Hydrogen bonds; hydrogen; water; Article; contact angle; desorption; hydrogen bond; hydrophobicity; molecular dynamics; nanopore; vapor pressure
Año:2015
Volumen:137
Número:33
Página de inicio:10618
Página de fin:10623
DOI: http://dx.doi.org/10.1021/jacs.5b05242
Título revista:Journal of the American Chemical Society
Título revista abreviado:J. Am. Chem. Soc.
ISSN:00027863
CODEN:JACSA
CAS:hydrogen, 12385-13-6, 1333-74-0; water, 7732-18-5
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00027863_v137_n33_p10618_Factorovich

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Citas:

---------- APA ----------
Factorovich, M.H., Molinero, V. & Scherlis, D.A. (2015) . Hydrogen-Bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces. Journal of the American Chemical Society, 137(33), 10618-10623.
http://dx.doi.org/10.1021/jacs.5b05242
---------- CHICAGO ----------
Factorovich, M.H., Molinero, V., Scherlis, D.A. "Hydrogen-Bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces" . Journal of the American Chemical Society 137, no. 33 (2015) : 10618-10623.
http://dx.doi.org/10.1021/jacs.5b05242
---------- MLA ----------
Factorovich, M.H., Molinero, V., Scherlis, D.A. "Hydrogen-Bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces" . Journal of the American Chemical Society, vol. 137, no. 33, 2015, pp. 10618-10623.
http://dx.doi.org/10.1021/jacs.5b05242
---------- VANCOUVER ----------
Factorovich, M.H., Molinero, V., Scherlis, D.A. Hydrogen-Bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces. J. Am. Chem. Soc. 2015;137(33):10618-10623.
http://dx.doi.org/10.1021/jacs.5b05242