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Associated molecular liquids at the graphene monolayer interface

Abstract : We report molecular simulations of the interaction between a graphene sheet and different liquids such as water, ethanol and ethylene glycol. We describe the structural arrangements at the graphene interface in terms of density profiles, number of hydrogen bonds (HBs) and local structuration in neighboring layers close to the surface. We establish the formation of a two-dimensional HB network in the layer closest to the graphene. We also calculate the interfacial tension of liquids with a graphene monolayer and its profile along the direction normal to the graphene to rationalize and quantify the strengthening of the intermolecular interactions in the liquid due to the presence of the surface.
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Contributor : Patrice Malfreyt Connect in order to contact the contributor
Submitted on : Thursday, March 11, 2021 - 12:05:50 PM
Last modification on : Sunday, June 26, 2022 - 3:05:55 AM
Long-term archiving on: : Saturday, June 12, 2021 - 6:35:31 PM


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Florent Goujon, Aziz Ghoufi, Patrice Malfreyt. Associated molecular liquids at the graphene monolayer interface. Journal of Chemical Physics, American Institute of Physics, 2021, 154 (10), ⟨10.1063/5.0042438⟩. ⟨hal-03166486⟩



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