Artículo
Pantano, D.A.; Laria, D. "Molecular dynamics study of solvation of Coumarin-314 at the water/air interface" (2003) Journal of Physical Chemistry B. 107(13):2971-2977
Consulte la política de Acceso Abierto del editor
Abstract:
Molecular dynamics experiments have been carried out to study equilibrium and dynamical aspects of orientational correlations and solvation of Coumarin-314 lying at the aqueous/air interface. Stable interfacial solvation states for the probe are characterized by an orientation of its molecular plane mostly parallel to the interface. At ambient temperature, spontaneous flipping transitions take place at characteristics time intervals of ≈0.5-1 ns; the pathway between the stable states involves a transition state in which the molecular dipole points perpendicularly to the interface. In-plane dynamics of the probe is characterized by a sequence of diffusive-like segments interrupted by the flipping episodes, whereas out-of-plane motions include large amplitude oscillations modulated by small-amplitude, fast rocking of the probe. Using nonequilibrium simulations, we also studied the solvation response of the surface following a vertical excitation of the probe. The overall solvation relaxation is slightly slower than that found in bulk, due to a lesser extent of rotational relaxation. Spatial characteristics of the surface solvation response is analyzed in terms of contributions from different individual solute-site responses. Dynamical results are also compared to predictions from linear theories.
Registro:
| Documento: | Artículo |
| Título: | Molecular dynamics study of solvation of Coumarin-314 at the water/air interface |
| Autor: | Pantano, D.A.; Laria, D. |
| Filiación: | Analitica Quimica-Fisica INQUIMAE, Fac. de Ciencias Exactas y Naturales, Univ. de Buenos Aires Ciudad Univ., Pabellón II, 1428 Buenos Aires, Argentina Unidad Actividad Quimica, Comision National de Energia Atomica, Avenida Libertador 8250, 1429 Buenos Aires, Argentina |
| Palabras clave: | Air; Anisotropy; Computer simulation; Electron transitions; Molecular dynamics; Molecular orientation; Relaxation processes; Temperature; Water; Coumarin; Interfacial solvation states; Solvation; Interfaces (materials) |
| Año: | 2003 |
| Volumen: | 107 |
| Número: | 13 |
| Página de inicio: | 2971 |
| Página de fin: | 2977 |
| DOI: | http://dx.doi.org/10.1021/jp021306q |
| Título revista: | Journal of Physical Chemistry B |
| Título revista abreviado: | J Phys Chem B |
| ISSN: | 10895647 |
| CODEN: | JPCBF |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895647_v107_n13_p2971_Pantano |
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Citas:
---------- APA ----------
Pantano, D.A. & Laria, D. (2003) . Molecular dynamics study of solvation of Coumarin-314 at the water/air interface. Journal of Physical Chemistry B, 107(13), 2971-2977.http://dx.doi.org/10.1021/jp021306q
---------- CHICAGO ----------
Pantano, D.A., Laria, D. "Molecular dynamics study of solvation of Coumarin-314 at the water/air interface" . Journal of Physical Chemistry B 107, no. 13 (2003) : 2971-2977.http://dx.doi.org/10.1021/jp021306q
---------- MLA ----------
Pantano, D.A., Laria, D. "Molecular dynamics study of solvation of Coumarin-314 at the water/air interface" . Journal of Physical Chemistry B, vol. 107, no. 13, 2003, pp. 2971-2977.http://dx.doi.org/10.1021/jp021306q
---------- VANCOUVER ----------
Pantano, D.A., Laria, D. Molecular dynamics study of solvation of Coumarin-314 at the water/air interface. J Phys Chem B. 2003;107(13):2971-2977.http://dx.doi.org/10.1021/jp021306q
