Molecular dynamics study of the interfacial structure of water and graphene: Density and pressure profile analysis

Hong Min Yoon, Jung Shin Lee, Joon Sang Lee

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1 Citation (Scopus)


Recent study suggested a novel method of the measurement of nanoroughness using single layer graphene. However, the detail relations of various parameters including density, pressure, and nanoroughness have not been studied. In this study, a liquid water surface was covered with monolayer graphene and thus the nanoroughness of the liquid surface was transferred to the graphene monolayer. We applied a normal force to the graphene surface to control the interlayer distance between the water and the graphene. The results show that the density and pressure profile of the interface between graphene and water agree with previous studies. The relationship between the density and pressure profiles can be explained via the kinetics of water molecules located at the interface. The vertical and in-plane components of the pressure profile exhibit opposite behaviors in the interface region, which induced a large pressure difference. Finally, the relationship between the transferred roughness and the interlayer distance between water and graphene was analyzed.

Original languageEnglish
Pages (from-to)11052-11057
Number of pages6
JournalJournal of Nanoscience and Nanotechnology
Issue number10
Publication statusPublished - 2016 Oct


All Science Journal Classification (ASJC) codes

  • Bioengineering
  • Chemistry(all)
  • Biomedical Engineering
  • Materials Science(all)
  • Condensed Matter Physics

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