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Test-area surface tension calculation of the graphene-methane interface: Fluctuations and commensurability

Abstract : The surface tension (gamma) of methane on a graphene monolayer is calculated by using the test-area approach. By using a united atom model to describe methane molecules, strong fluctuations of surface tension as a function of the surface area of the graphene are evidenced. In contrast with the liquid-vapor interfaces, the use of a larger cutoff does not fully erase the fluctuations in the surface tension. Counterintuitively, the description of methane and graphene from the Optimized Potentials for Liquid Simulations all-atom model and a flexible model, respectively, led to a lessening in the surface tension fluctuations. This result suggests that the origin of fluctuations in gamma is due to a model-effect rather than size-effects. We show that the molecular origin of these fluctuations is the result of a commensurable organization between both graphene and methane. This commensurable structure can be avoided by describing methane and graphene from a flexible force field. Although differences in gamma with respect to the model have been often reported, it is the first time that the model drastically affects the physics of a system. Published by AIP Publishing.
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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01560002
Contributor : Laurent Jonchère <>
Submitted on : Tuesday, July 11, 2017 - 10:32:53 AM
Last modification on : Wednesday, May 16, 2018 - 11:23:26 AM

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H. D. d'Oliveira, X. Davoy, E. Arche, P. Malfreyt, Aziz Ghoufi. Test-area surface tension calculation of the graphene-methane interface: Fluctuations and commensurability. Journal of Chemical Physics, American Institute of Physics, 2017, 146 (21), pp.214112. ⟨10.1063/1.4984577⟩. ⟨hal-01560002⟩

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