title: Characterization of the Methane-Graphene Hydrophobic Interaction in Aqueous Solution from Ab Initio Simulations.
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.
authors.affiliation: Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya-Barcelona Tech , B5-209 Campus Nord., 08034 Barcelona, Spain.
authors.forename: C
authors.initials: C
authors.lastname: Calero
authors.affiliation: Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya-Barcelona Tech , B5-209 Campus Nord., 08034 Barcelona, Spain.
authors.forename: J
authors.initials: J
authors.lastname: Martí
authors.affiliation: Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya-Barcelona Tech , B5-209 Campus Nord., 08034 Barcelona, Spain.
authors.forename: E
authors.initials: E
authors.lastname: Guàrdia
authors.affiliation: Institut für Physikalische und Theoretische Chemie, Goethe Universität Frankfurt Max von Laue , Str. 7, D-60438 Frankfurt am Main, Germany.|Dipartimento di Chimica e Farmacia, Università degli Studi di Sassari , Via Vienna 2, 07100 Sassari, Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Masia