Molecular dynamics simulations of liquid flow in and around carbon nanotubes

William Nicholls, Matthew Karl Borg, Jason Reese

Research output: Chapter in Book/Report/Conference proceedingConference contribution book

4 Citations (Scopus)

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.
LanguageEnglish
Title of host publicationASME 2010 8th International Conference on Nanochannels, Microchannels, and Minichannels: Parts A and B
Place of PublicationUSA
Pages979-985
Number of pages7
DOIs
Publication statusPublished - 1 Aug 2010
Event8th International Conference on Nanochannels, Microchannels and Minichannels - Montréal, , Canada
Duration: 1 Aug 20105 Aug 2010

Conference

Conference8th International Conference on Nanochannels, Microchannels and Minichannels
CountryCanada
CityMontréal,
Period1/08/105/08/10

Fingerprint

Carbon Nanotubes
Liquid Flow
Nanotubes
Molecular Dynamics Simulation
Molecular dynamics
Carbon nanotubes
Carbon
Fluid
Fluids
Computer simulation
Liquids
Continuum
Membrane
Boundary conditions
Membranes
Argon
Pressure Gradient
Periodic Boundary Conditions
Pressure gradient
Controller

Keywords

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

Cite this

Nicholls, W., Borg, M. K., & 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 (pp. 979-985). USA. https://doi.org/10.1115/FEDSM-ICNMM2010-30360
Nicholls, William ; Borg, Matthew Karl ; Reese, Jason. / Molecular dynamics simulations of liquid flow in and around carbon nanotubes. ASME 2010 8th International Conference on Nanochannels, Microchannels, and Minichannels: Parts A and B . USA, 2010. pp. 979-985
@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 = "8",
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",

}

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

Molecular dynamics simulations of liquid flow in and around carbon nanotubes. / Nicholls, William; Borg, Matthew Karl; Reese, Jason.

ASME 2010 8th International Conference on Nanochannels, Microchannels, and Minichannels: Parts A and B . USA, 2010. p. 979-985.

Research output: Chapter in Book/Report/Conference proceedingConference contribution book

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

ER -

Nicholls W, Borg MK, Reese J. 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. 2010. p. 979-985 https://doi.org/10.1115/FEDSM-ICNMM2010-30360