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dc.contributor | Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear |
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dc.contributor | Universitat Politècnica de Catalunya. SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada |
dc.contributor.author | Calero Borrallo, Carles |
dc.contributor.author | Martí Rabassa, Jordi |
dc.contributor.author | Guàrdia Manuel, Elvira |
dc.contributor.author | Masia, Marco |
dc.date | 2013-09-17 |
dc.identifier.citation | 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. |
dc.identifier.citation | 1549-9618 |
dc.identifier.citation | 10.1021/ct400554q |
dc.identifier.uri | http://hdl.handle.net/2117/20817 |
dc.description.abstract | 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 main features of the potential of mean force. The results could be used in coarse-grained models to take into account the effect of the hydrophobic interaction in realistic systems relevant to experiment. |
dc.language.iso | eng |
dc.relation | http://pubs.acs.org/doi/full/10.1021/ct400554q |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Spain |
dc.rights | info:eu-repo/semantics/openAccess |
dc.rights | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
dc.subject | Àrees temàtiques de la UPC::Física |
dc.subject | Methane |
dc.subject | Graphene |
dc.subject | Molecular dynamics |
dc.subject | methane-graphene interactions |
dc.subject | hydrophobic forces |
dc.subject | ab-initio simulation |
dc.subject | Metà |
dc.subject | Grafé |
dc.subject | Dinàmica molecular |
dc.title | Characterization of the methane–graphene hydrophobic interaction in aqueous solution from ab initio simulations |
dc.type | info:eu-repo/semantics/publishedVersion |
dc.type | info:eu-repo/semantics/article |