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• W2331676629 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." @default.
• W2331676629 created "2016-06-24" @default.
• W2331676629 creator A5026238040 @default.
• W2331676629 creator A5058028782 @default.
• W2331676629 creator A5061283205 @default.
• W2331676629 date "2014-11-25" @default.
• W2331676629 modified "2023-09-25" @default.
• W2331676629 title "Equilibrium and Dynamical Characteristics of Imidazole Langmuir Monolayers on Graphite Sheets" @default.
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• W2331676629 doi "https://doi.org/10.1021/jp508913w" @default.
• W2331676629 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25423289" @default.
• W2331676629 hasPublicationYear "2014" @default.
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