Molecular dynamics simulations of liquid flow in and around carbon nanotubes

William Nicholls; Matthew Karl Borg; Jason Reese

doi:10.1115/FEDSM-ICNMM2010-30360

Molecular dynamics simulations of liquid flow in and around carbon nanotubes

William Nicholls, Matthew Karl Borg, Jason Reese

Mechanical And Aerospace Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution book

5 Citations (Scopus)

179 Downloads (Pure)

Abstract

Using recently-developed fluid state controllers [1], we apply continuum fluid boundary conditions to molecular dynamics (MD) simulations of liquid argon flow past a carbon nanotube (CNT) and through a CNT membrane. Advantages of this method are that it: is not dependent on periodic boundary conditions; can accurately generate fluid transport without any geometrical constraints; and is capable of performing as an essential part of a hybrid continuum/atomistic technique. In our simulations, a pressure gradient is applied across a CNT membrane by controlling the densities of two reservoirs located either side of the
membrane. Fluid velocity and density distributions are reported and compared to other published data where possible.

Original language	English
Title of host publication	ASME 2010 8th International Conference on Nanochannels, Microchannels, and Minichannels: Parts A and B
Place of Publication	USA
Pages	979-985
Number of pages	7
DOIs	https://doi.org/10.1115/FEDSM-ICNMM2010-30360
Publication status	Published - 1 Aug 2010
Event	8th International Conference on Nanochannels, Microchannels and Minichannels - Montréal, , Canada Duration: 1 Aug 2010 → 5 Aug 2010

Conference

Conference	8th International Conference on Nanochannels, Microchannels and Minichannels
Country/Territory	Canada
City	Montréal,
Period	1/08/10 → 5/08/10

Keywords

fluid state controllers
molecular dynamics
fluid transport
hybrid continuum/atomistic technique

Access to Document

10.1115/FEDSM-ICNMM2010-30360

Reese JM Pure Molecular dynamics simulations of liquid flow in and around carbon nanotubes Jun 2011Submitted manuscript, 680 KB

Cite this

@inproceedings{8c3498f33e4c451a9fe49cace690eb1f,

title = "Molecular dynamics simulations of liquid flow in and around carbon nanotubes",

abstract = "Using recently-developed fluid state controllers [1], we apply continuum fluid boundary conditions to molecular dynamics (MD) simulations of liquid argon flow past a carbon nanotube (CNT) and through a CNT membrane. Advantages of this method are that it: is not dependent on periodic boundary conditions; can accurately generate fluid transport without any geometrical constraints; and is capable of performing as an essential part of a hybrid continuum/atomistic technique. In our simulations, a pressure gradient is applied across a CNT membrane by controlling the densities of two reservoirs located either side of themembrane. Fluid velocity and density distributions are reported and compared to other published data where possible.",

keywords = "fluid state controllers , molecular dynamics , fluid transport , hybrid continuum/atomistic technique",

author = "William Nicholls and Borg, {Matthew Karl} and Jason Reese",

year = "2010",

month = aug,

day = "1",

doi = "10.1115/FEDSM-ICNMM2010-30360",

language = "English",

isbn = "978-0-7918-5450-1",

pages = "979--985",

booktitle = "ASME 2010 8th International Conference on Nanochannels, Microchannels, and Minichannels: Parts A and B",

note = "8th International Conference on Nanochannels, Microchannels and Minichannels ; Conference date: 01-08-2010 Through 05-08-2010",

}

Nicholls, W, Borg, MK & Reese, J 2010, Molecular dynamics simulations of liquid flow in and around carbon nanotubes. in ASME 2010 8th International Conference on Nanochannels, Microchannels, and Minichannels: Parts A and B . USA, pp. 979-985, 8th International Conference on Nanochannels, Microchannels and Minichannels, Montréal, , Canada, 1/08/10. https://doi.org/10.1115/FEDSM-ICNMM2010-30360

TY - GEN

T1 - Molecular dynamics simulations of liquid flow in and around carbon nanotubes

AU - Nicholls, William

AU - Borg, Matthew Karl

AU - Reese, Jason

PY - 2010/8/1

Y1 - 2010/8/1

N2 - Using recently-developed fluid state controllers [1], we apply continuum fluid boundary conditions to molecular dynamics (MD) simulations of liquid argon flow past a carbon nanotube (CNT) and through a CNT membrane. Advantages of this method are that it: is not dependent on periodic boundary conditions; can accurately generate fluid transport without any geometrical constraints; and is capable of performing as an essential part of a hybrid continuum/atomistic technique. In our simulations, a pressure gradient is applied across a CNT membrane by controlling the densities of two reservoirs located either side of themembrane. Fluid velocity and density distributions are reported and compared to other published data where possible.

AB - Using recently-developed fluid state controllers [1], we apply continuum fluid boundary conditions to molecular dynamics (MD) simulations of liquid argon flow past a carbon nanotube (CNT) and through a CNT membrane. Advantages of this method are that it: is not dependent on periodic boundary conditions; can accurately generate fluid transport without any geometrical constraints; and is capable of performing as an essential part of a hybrid continuum/atomistic technique. In our simulations, a pressure gradient is applied across a CNT membrane by controlling the densities of two reservoirs located either side of themembrane. Fluid velocity and density distributions are reported and compared to other published data where possible.

KW - fluid state controllers

KW - molecular dynamics

KW - fluid transport

KW - hybrid continuum/atomistic technique

UR - http://www.asmeconferences.org/FEDSM2010/pdfs/FinalProgram.pdf

U2 - 10.1115/FEDSM-ICNMM2010-30360

DO - 10.1115/FEDSM-ICNMM2010-30360

M3 - Conference contribution book

SN - 978-0-7918-5450-1

SP - 979

EP - 985

BT - ASME 2010 8th International Conference on Nanochannels, Microchannels, and Minichannels: Parts A and B

CY - USA

T2 - 8th International Conference on Nanochannels, Microchannels and Minichannels

Y2 - 1 August 2010 through 5 August 2010

ER -

Molecular dynamics simulations of liquid flow in and around carbon nanotubes

Abstract

Conference

Keywords

Access to Document

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Fingerprint

Fluid Flows at the Nano Scale: from Molecular Dynamics to Hydrodynamics

ARCHIE-WeSt (UOSHPC)

Cite this

Molecular dynamics simulations of liquid flow in and around carbon nanotubes

Abstract

Conference

Keywords

Access to Document

Other files and links

Fingerprint

Projects

Fluid Flows at the Nano Scale: from Molecular Dynamics to Hydrodynamics

Equipment

ARCHIE-WeSt (UOSHPC)

Cite this