Molecular Dynamics Simulation of Contact Angles of Water Droplets in Carbon Nanotubes

Thomas Werder; Jens Honore Walther; Richard L. Jaffe; Timur Halicioglu; Flavio Noca; Petros Koumoutsakos

doi:10.1021/nl015640u

Molecular Dynamics Simulation of Contact Angles of Water Droplets in Carbon Nanotubes

Thomas Werder, Jens Honore Walther, Richard L. Jaffe, Timur Halicioglu, Flavio Noca, Petros Koumoutsakos

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

We study the behavior of water droplets confined in a carbon nanotube by means of parallel molecular dynamics simulations. We report radial density profiles, radial hydrogen bond distributions, and contact angles for tube radii ranging from 12.5 to 37.5 Å and for droplets containing up to 4632 water molecules. Our results indicate nonwetting behavior of the pristine CNT at room temperatures.

Original language	English
Journal	Nano Letters
Volume	1
Issue number	12
Pages (from-to)	697-702
ISSN	1530-6984
DOIs	https://doi.org/10.1021/nl015640u
Publication status	Published - 2001
Externally published	Yes

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10.1021/nl015640u

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@article{897244598fcb4642aaad1ae00940305b,

title = "Molecular Dynamics Simulation of Contact Angles of Water Droplets in Carbon Nanotubes",

abstract = "We study the behavior of water droplets confined in a carbon nanotube by means of parallel molecular dynamics simulations. We report radial density profiles, radial hydrogen bond distributions, and contact angles for tube radii ranging from 12.5 to 37.5 {\AA} and for droplets containing up to 4632 water molecules. Our results indicate nonwetting behavior of the pristine CNT at room temperatures.",

author = "Thomas Werder and Walther, {Jens Honore} and Jaffe, {Richard L.} and Timur Halicioglu and Flavio Noca and Petros Koumoutsakos",

year = "2001",

doi = "10.1021/nl015640u",

language = "English",

volume = "1",

pages = "697--702",

journal = "Nano Letters",

issn = "1530-6984",

publisher = "American Chemical Society",

number = "12",

}

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T1 - Molecular Dynamics Simulation of Contact Angles of Water Droplets in Carbon Nanotubes

AU - Werder, Thomas

AU - Walther, Jens Honore

AU - Jaffe, Richard L.

AU - Halicioglu, Timur

AU - Noca, Flavio

AU - Koumoutsakos, Petros

PY - 2001

Y1 - 2001

N2 - We study the behavior of water droplets confined in a carbon nanotube by means of parallel molecular dynamics simulations. We report radial density profiles, radial hydrogen bond distributions, and contact angles for tube radii ranging from 12.5 to 37.5 Å and for droplets containing up to 4632 water molecules. Our results indicate nonwetting behavior of the pristine CNT at room temperatures.

AB - We study the behavior of water droplets confined in a carbon nanotube by means of parallel molecular dynamics simulations. We report radial density profiles, radial hydrogen bond distributions, and contact angles for tube radii ranging from 12.5 to 37.5 Å and for droplets containing up to 4632 water molecules. Our results indicate nonwetting behavior of the pristine CNT at room temperatures.

U2 - 10.1021/nl015640u

DO - 10.1021/nl015640u

M3 - Journal article

VL - 1

SP - 697

EP - 702

JO - Nano Letters

JF - Nano Letters

SN - 1530-6984

IS - 12

ER -