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Abstract:

Using molecular dynamics techniques, we examine structural and dynamical characteristics of liquid-like imidazole (Im) monolayers physisorbed onto a planar graphite sheet, at T = 384 K. Our simulations reveal that molecular orientations in the saturated monolayer exhibit a bistable distribution, characterized by an inner parallel arrangement of the molecules in close contact with the substrate and a slanted alignment, in those lying in adjacent, outer locations. Compared to the results found in three-dimensional, bulk phases, the analysis of the spatial correlations between sites participating in hydrogen bonding shows a clear enhancement of the intermolecular interactions, which also leads to stronger dipolar correlations. As a result, the gross structural features of the monolayer can be cast in terms of mesoscopic domains, comprising units articulated via winding hydrogen bonds, that persist along typical time intervals of a few tens of picoseconds. On the dynamical side, a similar comparison of the characteristic decorrelation time for orientational motions shows a 4-fold increment. Contrasting, the reduction of the system dimensionality leads to a larger diffusion constant. Possible substrate-induced anisotropies in the diffusive motions are also investigated. (Figure Presented) © 2014 American Chemical Society.

Registro:

Documento: Artículo
Título:Equilibrium and Dynamical Characteristics of Imidazole Langmuir Monolayers on Graphite Sheets
Autor:Rodriguez, J.; Elola, M.D.; Laria, D.
Filiación:Departamento de Física de la Materia Condensada, Comisión Nacional de Energía Atómica, Avenida Libertador 8250, Buenos Aires, 1429, Argentina
ECyT, UNSAM, Martín de Irigoyen 3100, San Martín, Provincia de Buenos Aires 1650, Argentina
Departamento de Química Inorgánica Analítica y Química-Física e INQUIMAe, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pabellón II, Buenos Aires, 1428, Argentina
Palabras clave:Gears; Graphite; Molecular dynamics; Monolayers; Dynamical characteristics; Intermolecular interactions; Langmuir monolayers; Molecular dynamics techniques; Orientational motion; Parallel arrangement; Saturated monolayers; Spatial correlations; Hydrogen bonds; graphite; imidazole; imidazole derivative; chemistry; hydrogen bond; molecular dynamics; Graphite; Hydrogen Bonding; Imidazoles; Molecular Dynamics Simulation
Año:2015
Volumen:119
Número:29
Página de inicio:9123
Página de fin:9128
DOI: http://dx.doi.org/10.1021/jp508913w
Título revista:Journal of Physical Chemistry B
Título revista abreviado:J Phys Chem B
ISSN:15206106
CODEN:JPCBF
CAS:graphite, 7782-42-5; imidazole, 1467-16-9, 288-32-4; Graphite; imidazole; Imidazoles
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v119_n29_p9123_Rodriguez

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Citas:

---------- APA ----------
Rodriguez, J., Elola, M.D. & Laria, D. (2015) . Equilibrium and Dynamical Characteristics of Imidazole Langmuir Monolayers on Graphite Sheets. Journal of Physical Chemistry B, 119(29), 9123-9128.
http://dx.doi.org/10.1021/jp508913w
---------- CHICAGO ----------
Rodriguez, J., Elola, M.D., Laria, D. "Equilibrium and Dynamical Characteristics of Imidazole Langmuir Monolayers on Graphite Sheets" . Journal of Physical Chemistry B 119, no. 29 (2015) : 9123-9128.
http://dx.doi.org/10.1021/jp508913w
---------- MLA ----------
Rodriguez, J., Elola, M.D., Laria, D. "Equilibrium and Dynamical Characteristics of Imidazole Langmuir Monolayers on Graphite Sheets" . Journal of Physical Chemistry B, vol. 119, no. 29, 2015, pp. 9123-9128.
http://dx.doi.org/10.1021/jp508913w
---------- VANCOUVER ----------
Rodriguez, J., Elola, M.D., Laria, D. Equilibrium and Dynamical Characteristics of Imidazole Langmuir Monolayers on Graphite Sheets. J Phys Chem B. 2015;119(29):9123-9128.
http://dx.doi.org/10.1021/jp508913w