Continuum simulations of water flow in carbon nanotube membranes
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Date
2014-08
Publication Type
Journal Article
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yes
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Abstract
We propose the use of the Navier–Stokes equations subject to partial-slip boundary conditions to simulate water flows in Carbon NanoTube (CNT) membranes. The finite volume discretizations of the Navier–Stokes equations are combined with slip lengths extracted from molecular dynamics (MD) simulations to predict the pressure losses at the CNT entrance as well as the enhancement of the flow rate in the CNT. The flow quantities calculated from the present hybrid approach are in excellent agreement with pure MD results while they are obtained at a fraction of the computational cost. The method enables simulations of system sizes and times well beyond the present capabilities of MD simulations. Our simulations provide an asymptotic flow rate enhancement and indicate that the pressure losses at the CNT ends can be reduced by reducing their curvature. More importantly, our results suggest that flows at nanoscale channels can be described by continuum solvers with proper boundary conditions that reflect the molecular interactions of the liquid with the walls of the nanochannel.
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published
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Journal / series
Volume
16
Pages / Article No.
82001
Publisher
IOP Publishing
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Subject
Carbon nanotube membrane; Computational fluid dynamics; Partial-slip boundary condition
Organisational unit
03499 - Koumoutsakos, Petros (ehemalig) / Koumoutsakos, Petros (former)