Structure and dynamics of water at carbon-based interfaces
Cita com:
hdl:2117/102926
Document typeArticle
Defense date2017-03-21
Rights accessOpen Access
Except where otherwise noted, content on this work
is licensed under a Creative Commons license
:
Attribution-NonCommercial-NoDerivs 3.0 Spain
Abstract
Water structure and dynamics are affected by the presence of a nearby interface. Here,
first we review recent results by molecular dynamics simulations about the effect of different carbon-based materials, including armchair carbon nanotubes and a variety of graphene sheets—flat and with corrugation—on water structure and dynamics. We discuss the calculations of binding energies, hydrogen bond distributions, water’s diffusion coefficients and their relation with surface’s geometries at different thermodynamical conditions. Next, we present new results of the crystallization and dynamics of water in a rigid graphene sieve. In particular, we show that the
diffusion of water confined between parallel walls depends on the plate distance in a non-monotonic way and is related to the water structuring, crystallization, re-melting and evaporation for decreasing inter-plate distance. Our results could be relevant in those applications where water is in contact with nanostructured carbon materials at ambient or cryogenic temperatures, as in man-made superhydrophobic materials or filtration membranes, or in techniques that take advantage of hydrated graphene interfaces, as in aqueous electron cryomicroscopy for the analysis of proteins adsorbed on graphene.
CitationMarti, J., Calero, C., Franzese, G. Structure and dynamics of water at carbon-based interfaces. "Entropy: international and interdisciplinary journal of entropy and information studies", 21 Març 2017, vol. 19, núm. 3, p. 135-1-135-20.
ISSN1099-4300
Publisher versionhttp://www.mdpi.com/1099-4300/19/3/135
Files | Description | Size | Format | View |
---|---|---|---|---|
entropy-186167-proofreading.pdf | Proves d'impremta corregides pels autors | 1,573Mb | View/Open |