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 journalArticle

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

Fingerprint

Graphite
Molecular Dynamics Simulation
Graphene
Molecular dynamics
graphene
molecular dynamics
Pressure
Water
profiles
water
interlayers
Monolayers
liquid surfaces
Liquids
surface water
roughness
Surface roughness
Molecules
Kinetics
kinetics

All Science Journal Classification (ASJC) codes

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

Cite this

@article{d565b9424a0144f5ad70fa51bad4a9e2,
title = "Molecular dynamics study of the interfacial structure of water and graphene: Density and pressure profile analysis",
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.",
author = "Yoon, {Hong Min} and Lee, {Jung Shin} and Lee, {Joon Sang}",
year = "2016",
month = "10",
doi = "10.1166/jnn.2016.13288",
language = "English",
volume = "16",
pages = "11052--11057",
journal = "Journal of Nanoscience and Nanotechnology",
issn = "1533-4880",
publisher = "American Scientific Publishers",
number = "10",

}

Molecular dynamics study of the interfacial structure of water and graphene : Density and pressure profile analysis. / Yoon, Hong Min; Lee, Jung Shin; Lee, Joon Sang.

In: Journal of Nanoscience and Nanotechnology, Vol. 16, No. 10, 10.2016, p. 11052-11057.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Molecular dynamics study of the interfacial structure of water and graphene

T2 - Density and pressure profile analysis

AU - Yoon, Hong Min

AU - Lee, Jung Shin

AU - Lee, Joon Sang

PY - 2016/10

Y1 - 2016/10

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84991106877&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84991106877&partnerID=8YFLogxK

U2 - 10.1166/jnn.2016.13288

DO - 10.1166/jnn.2016.13288

M3 - Article

AN - SCOPUS:84991106877

VL - 16

SP - 11052

EP - 11057

JO - Journal of Nanoscience and Nanotechnology

JF - Journal of Nanoscience and Nanotechnology

SN - 1533-4880

IS - 10

ER -