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Characterization of the methane-graphene hydrophobic interaction in aqueous solution from ab initio simulations

Autor
Calero, C.; Marti, J.; Guardia, E.; Masia, M.
Tipus d'activitat
Article en revista
Revista
Journal of chemical theory and computation
Data de publicació
2013-09-17
Volum
9
Número
11
Pàgina inicial
5070
Pàgina final
5075
DOI
https://doi.org/10.1021/ct400554q Obrir en finestra nova
Projecte finançador
Grup de Simulació per Ordinador en Matèria Condensada - 2009
Simulación a nanoescala de fases condensadas: sales fundidas, disoluciones iónicas y líquidos moleculares
Repositori
http://hdl.handle.net/2117/20817 Obrir en finestra nova
URL
http://pubs.acs.org/doi/full/10.1021/ct400554q Obrir en finestra nova
Resum
In this article, the interaction between a methane molecule and a graphene plane in liquid water has been characterized employing DFT-based free energy Molecular Dynamics calculations. This system represents a good model to understand the generic interaction between a small hydrophobic solute (methane molecule) and an extense hydrophobic surface (graphene plane). The structural and dynamical properties of graphene and methane hydration water are analyzed and found to be closely related to the ma...
Citació
Calero, C. [et al.]. Characterization of the methane–graphene hydrophobic interaction in aqueous solution from ab initio simulations. "Journal of chemical theory and computation", 17 Setembre 2013, vol. 9, núm. 11, p. 5070-5075.
Paraules clau
ab-initio simulation, hydrophobic forces, methane-graphene interactions
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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