Multiscale simulation of water flow through laboratory-scale nanotube membranes

Matthew K. Borg, Duncan A. Lockerby, Konstantinos Ritos, Jason M. Reese

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Water purification membranes comprising aligned, dense arrays of carbon nanotubes (CNTs) have been investigated for more than 10 years. Water transport 2-5 orders of magnitude greater than Hagen-Poiseuille predictions has been observed in CNTs of diameters 0.8 to 10 nm in a small number of experiments. While the measured flow rates in different experiments substantially disagree with each other, there is a clear opportunity for these membranes to impact filtration technologies. We proposes a multiscale computational flow method that combines molecular dynamics (MD) simulations in critical locations of the membrane with a continuum flow resistance model. This provides the flow resistances in a nanotube membrane configuration to enable, for the first time, computationally-efficient macroscopic predictions of flows through laboratory-scale membranes. The multiscale simulation results of water flow through CNTs are also used to calibrate the Hagen-Poiseuille-Weissberg equation with slip. This study reveals that the slip length, density and viscosity can vary with CNT diameter at sub-2-nm diameters, which would otherwise be challenging to compute using MD alone. Previously published experimental results show either clear agreement or clear disagreement with our multiscale predictions; more work is required to understand this variance for similar flow cases.
LanguageEnglish
Number of pages17
JournalJournal of Membrane Science
Early online date3 Sep 2018
DOIs
Publication statusE-pub ahead of print - 3 Sep 2018

Fingerprint

Nanotubes
Flow of water
water flow
Carbon Nanotubes
nanotubes
membranes
Carbon nanotubes
Membranes
carbon nanotubes
Water
flow resistance
Molecular Dynamics Simulation
simulation
Molecular dynamics
slip
predictions
continuum flow
molecular dynamics
water treatment
Water Purification

Keywords

  • multiscale
  • carbon nanotubes
  • flow enhancement
  • molecular dynamics
  • nanofluidics

Cite this

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abstract = "Water purification membranes comprising aligned, dense arrays of carbon nanotubes (CNTs) have been investigated for more than 10 years. Water transport 2-5 orders of magnitude greater than Hagen-Poiseuille predictions has been observed in CNTs of diameters 0.8 to 10 nm in a small number of experiments. While the measured flow rates in different experiments substantially disagree with each other, there is a clear opportunity for these membranes to impact filtration technologies. We proposes a multiscale computational flow method that combines molecular dynamics (MD) simulations in critical locations of the membrane with a continuum flow resistance model. This provides the flow resistances in a nanotube membrane configuration to enable, for the first time, computationally-efficient macroscopic predictions of flows through laboratory-scale membranes. The multiscale simulation results of water flow through CNTs are also used to calibrate the Hagen-Poiseuille-Weissberg equation with slip. This study reveals that the slip length, density and viscosity can vary with CNT diameter at sub-2-nm diameters, which would otherwise be challenging to compute using MD alone. Previously published experimental results show either clear agreement or clear disagreement with our multiscale predictions; more work is required to understand this variance for similar flow cases.",
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Multiscale simulation of water flow through laboratory-scale nanotube membranes. / Borg, Matthew K.; Lockerby, Duncan A.; Ritos, Konstantinos; Reese, Jason M.

In: Journal of Membrane Science, 03.09.2018.

Research output: Contribution to journalArticle

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AU - Lockerby, Duncan A.

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