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Structure and dynamics of water at carbon-based interfaces

Autor
Marti, J.; Calero, C.; Franzese, G.
Tipus d'activitat
Article en revista
Revista
Entropy: international and interdisciplinary journal of entropy and information studies
Data de publicació
2017-03-21
Volum
19
Número
3
Pàgina inicial
1
Pàgina final
20
DOI
https://doi.org/10.3390/e19030135 Obrir en finestra nova
Projecte finançador
SIMULACION ATOMISTICA DE SISTEMAS HIDRATADOS Y NANOCONFINADOS, LIQUIDOS MOLECULARES Y SALES FUNDIDAS
Repositori
http://hdl.handle.net/2117/102926 Obrir en finestra nova
URL
http://www.mdpi.com/1099-4300/19/3/135 Obrir en finestra nova
Resum
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 d...
Citació
Marti, 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.
Paraules clau
carbon-based interfaces, molecular dynamics, water self-diffusion
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants

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