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

doi:10.1166/jnn.2016.13288

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

Department of Mechanical Engineering

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	11052-11057
Number of pages	6
Journal	Journal of Nanoscience and Nanotechnology
Volume	16
Issue number	10
DOIs	https://doi.org/10.1166/jnn.2016.13288
Publication status	Published - 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).

Publisher Copyright:
Copyright © 2016 American Scientific Publishers All rights reserved.

All Science Journal Classification (ASJC) codes

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

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10.1166/jnn.2016.13288

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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}",

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). Publisher Copyright: Copyright {\textcopyright} 2016 American Scientific Publishers All rights reserved.",

year = "2016",

month = oct,

doi = "10.1166/jnn.2016.13288",

language = "English",

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pages = "11052--11057",

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AU - Yoon, Hong Min

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AU - Lee, Joon Sang

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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.

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

Abstract

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