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Abstract:

Through the use of molecular dynamics techniques, we analyze equilibrium and dynamical aspects of the solvation of Coumarin 314 adsorbed at water/air interfaces in the presence of sodium dodecyl sulfate surfactant molecules. Three different coverages in the submonolayer regime were considered, 500, 250, and 100 Å2/SDS molecule. The surfactant promotes two well-differentiated solvation environments, which can be clearly distinguished in terms of their structures for the largest surfactant coverage considered. The first one is characterized by the probe lying adjacent or exterior to two-dimensional spatial domains formed by clustered surfactant molecules. A second type of solvation environment is found in which the coumarin appears embedded within compact surfactant domains. Equilibrium and dynamical aspects of the interfacial orientation of the probe are investigated. Our results show a gradual transition from parallel to perpendicular dipolar alignment of the probe with respect to the interface as the concentration of surfactant ρs increases. The presence of the surfactant leads to an increase in the roughness and in the characteristic width of the water/air interface. These modifications are also manifested by the, decorrelation times for the probe reorientational dynamics, which become progressively slower with ρs in both solvation states, although much more pronounced for the embedded ones. The dynamical characteristics of the solvation responses of the charged interfaces are also analyzed, and the implications of our findings to the interpretation of available experimental measurements are discussed. © 2005 American Chemical Society.

Registro:

Documento: Artículo
Título:Solvation of Coumarin 314 at water/air interfaces containing anionic surfactants. I. Low coverage
Autor:Pantano, D.A.; Sonoda, M.T.; Skaf, M.S.; Laria, D.
Filiación:Depto. de Quim. Inorg., Analitica y., INQUIMAE, Ciudad Universitaria, Pabellón II, 1428 Buenos Aires, Argentina
Instituto de Química, Universidade Estadual de Campinas, Cx. P. 6154, Campinas, SP 13083-970, Brazil
Unidad Actividad Química, Comn. Natl. de Ener. Atómica, Avenida Libertador 8250, 1429 Buenos Aires, Argentina
Palabras clave:Adsorption; Chromophores; Concentration (process); Dyes; Molecular dynamics; Monolayers; Negative ions; Second harmonic generation; Sodium compounds; Anionic surfactants; Coumarin 314; Solvation; Surfactant molecules; Surface active agents; anion; coumarin; coumarin 314; coumarin derivative; ion; solvent; surfactant; water; air; article; chemical model; chemical structure; chemistry; computer simulation; methodology; physical chemistry; probability; statistical model; thermodynamics; time; Air; Anions; Chemistry, Physical; Computer Simulation; Coumarins; Ions; Models, Chemical; Models, Molecular; Models, Statistical; Probability; Solvents; Surface-Active Agents; Thermodynamics; Time Factors; Water
Año:2005
Volumen:109
Número:15
Página de inicio:7365
Página de fin:7372
DOI: http://dx.doi.org/10.1021/jp045687e
Título revista:Journal of Physical Chemistry B
Título revista abreviado:J Phys Chem B
ISSN:15206106
CODEN:JPCBF
CAS:coumarin, 91-64-5; water, 7732-18-5; Anions; coumarin 314; coumarin, 91-64-5; Coumarins; Ions; Solvents; Surface-Active Agents; Water, 7732-18-5
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v109_n15_p7365_Pantano

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Citas:

---------- APA ----------
Pantano, D.A., Sonoda, M.T., Skaf, M.S. & Laria, D. (2005) . Solvation of Coumarin 314 at water/air interfaces containing anionic surfactants. I. Low coverage. Journal of Physical Chemistry B, 109(15), 7365-7372.
http://dx.doi.org/10.1021/jp045687e
---------- CHICAGO ----------
Pantano, D.A., Sonoda, M.T., Skaf, M.S., Laria, D. "Solvation of Coumarin 314 at water/air interfaces containing anionic surfactants. I. Low coverage" . Journal of Physical Chemistry B 109, no. 15 (2005) : 7365-7372.
http://dx.doi.org/10.1021/jp045687e
---------- MLA ----------
Pantano, D.A., Sonoda, M.T., Skaf, M.S., Laria, D. "Solvation of Coumarin 314 at water/air interfaces containing anionic surfactants. I. Low coverage" . Journal of Physical Chemistry B, vol. 109, no. 15, 2005, pp. 7365-7372.
http://dx.doi.org/10.1021/jp045687e
---------- VANCOUVER ----------
Pantano, D.A., Sonoda, M.T., Skaf, M.S., Laria, D. Solvation of Coumarin 314 at water/air interfaces containing anionic surfactants. I. Low coverage. J Phys Chem B. 2005;109(15):7365-7372.
http://dx.doi.org/10.1021/jp045687e