Equilibrium and Dynamical Characteristics of Imidazole Langmuir Monolayers on Graphite Sheets
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, cha...
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paper:paper_15206106_v119_n29_p9123_Rodriguez2023-06-08T16:19:10Z Equilibrium and Dynamical Characteristics of Imidazole Langmuir Monolayers on Graphite Sheets Rodriguez, Javier Elola, María Dolores Laria, Daniel Hector 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 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. Fil:Rodriguez, J. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Elola, M.D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Laria, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2015 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v119_n29_p9123_Rodriguez http://hdl.handle.net/20.500.12110/paper_15206106_v119_n29_p9123_Rodriguez |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 Rodriguez, Javier Elola, María Dolores Laria, Daniel Hector Equilibrium and Dynamical Characteristics of Imidazole Langmuir Monolayers on Graphite Sheets |
| topic_facet |
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 |
| description |
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. |
| author |
Rodriguez, Javier Elola, María Dolores Laria, Daniel Hector |
| author_facet |
Rodriguez, Javier Elola, María Dolores Laria, Daniel Hector |
| author_sort |
Rodriguez, Javier |
| title |
Equilibrium and Dynamical Characteristics of Imidazole Langmuir Monolayers on Graphite Sheets |
| title_short |
Equilibrium and Dynamical Characteristics of Imidazole Langmuir Monolayers on Graphite Sheets |
| title_full |
Equilibrium and Dynamical Characteristics of Imidazole Langmuir Monolayers on Graphite Sheets |
| title_fullStr |
Equilibrium and Dynamical Characteristics of Imidazole Langmuir Monolayers on Graphite Sheets |
| title_full_unstemmed |
Equilibrium and Dynamical Characteristics of Imidazole Langmuir Monolayers on Graphite Sheets |
| title_sort |
equilibrium and dynamical characteristics of imidazole langmuir monolayers on graphite sheets |
| publishDate |
2015 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v119_n29_p9123_Rodriguez http://hdl.handle.net/20.500.12110/paper_15206106_v119_n29_p9123_Rodriguez |
| work_keys_str_mv |
AT rodriguezjavier equilibriumanddynamicalcharacteristicsofimidazolelangmuirmonolayersongraphitesheets AT elolamariadolores equilibriumanddynamicalcharacteristicsofimidazolelangmuirmonolayersongraphitesheets AT lariadanielhector equilibriumanddynamicalcharacteristicsofimidazolelangmuirmonolayersongraphitesheets |
| _version_ |
1768544700965322752 |