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

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

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
Volume16
Issue number10
DOIs
Publication statusPublished - 2016 Oct

Bibliographical note

Funding Information:
This work was partially supported by the Mid-Career Researcher Programs (NRF-2015R1A2A1A15056182) and by the Advanced Research Center Program (NRF-2015R1A5A1037668) through a National Research Foundation of Korea (NRF) grant funded by the Ministry of Science, ICT, and Future Planning (MSIP), and by the Supercomputing Center/Korea Institute of Science and Technology Information with supercomputing resources including technical support (KSC-2014-C1-038).

All Science Journal Classification (ASJC) codes

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

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