• 文献标题:   Test-area surface tension calculation of the graphene-methane interface: Fluctuations and commensurability
  • 文献类型:   Article
  • 作  者:   D OLIVEIRA HD, DAVOY X, ARCHE E, MALFREYT P, GHOUFI A
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF CHEMICAL PHYSICS
  • ISSN:   0021-9606 EI 1089-7690
  • 通讯作者地址:   Univ Rennes 1
  • 被引频次:   3
  • DOI:   10.1063/1.4984577
  • 出版年:   2017

▎ 摘  要

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.