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

Calero, Carles and Martí, Jordi and Guàrdia, Elvira and Masia, Marco (2013) Characterization of the methane–graphene hydrophobic interaction in aqueous solution from ab initio simulations. Journal of Chemical Theory and Computation, Vol. 9 (11), p. 5070-5075. ISSN 1549-9618. eISSN 1549-9626. Article.

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DOI: 10.1021/ct400554q

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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.

Item Type:Article
ID Code:9911
Status:Published
Refereed:Yes
Uncontrolled Keywords:Methane molecule, graphene plane, DFT-based free energy Molecular Dynamics calculations
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01-a Nuovi Dipartimenti dal 2012 > Chimica e Farmacia
Publisher:American Chemical Society
ISSN:1549-9618
eISSN:1549-9626
Deposited On:25 Jun 2014 09:17

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