Projects per year
Abstract / Description of output
We present new hybrid molecular-continuum simulations of water flow through filtration membranes. The membranes consist of aligned carbon nanotubes(CNTs) of high aspect ratio, where the tube diameters are 1-2 nm and the tube lengths (i.e. the membrane thicknesses) are 2-6 orders of magnitude larger than this. The flow in the tubes is sub-continuum, so standard continuum fluid equations cannot adequately model the flow; also full molecular dynamics simulations are too computationally expensive for modelling these membrane thicknesses. However, various degrees of scale separation in both time and space in this problem can be exploited by a multiscale method: we use the serial-network internal-flow multiscale method (SeN-IMM). Our results from this hybrid method compare very well to full MD simulations of flow cases up to a membrane thickness of 150 nm, beyond which any full MD simulation is computational intractable. We proceed to use the SeN-IMM to predict the flow in membranes of thicknesses 150 nm to 2 nm, and compare these results with both a modified Hagen-Poiseuille flow equation and experimental results for the same membrane configuration. We also find good agreement between numerical and experimental results for a 1 mm thick membrane made of CNTs with diameters around 1.1 nm. In this case, the hybrid simulation is orders of magnitude quicker than a full MD simulation would be.
Original language | English |
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Pages (from-to) | 997-1010 |
Journal | Microfluidics and Nanofluidics |
Volume | 19 |
Issue number | 5 |
DOIs | |
Publication status | Published - 10 Jul 2015 |
Keywords / Materials (for Non-textual outputs)
- multiscale fluid dynamics
- Hybrid methods
- molecular dynamics
- scale separation
- micro-fluidics
- Nanofluidics
- Nanotubes
- Membranes
- Coupling
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Dive into the research topics of 'Hybrid molecular-continuum simulations of water flow through carbon nanotube membranes of realistic thickness'. Together they form a unique fingerprint.Projects
- 3 Finished
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Fluid-Net: Edinburgh Fluid Dynamics Group
Viola, I. M., Reese, J., Hoskins, P., Vanneste, J., Leimkuhler, B., Berera, A., Morozov, A., Haszeldine, S., Tett, S. & Bethune, I.
30/06/14 → 30/06/15
Project: University Awarded Project Funding
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The First Open-Source Software for Non-Continuum Flows in Engineering
Reese, J. & Borg, M.
1/10/13 → 31/03/18
Project: Research
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Non-Equilibrium Fluid Dynamics for Micro/Nano Engineering Systems
Reese, J., Lockerby, D. A., Emerson, D. R. & Borg, M.
1/01/11 → 16/02/16
Project: Project from a former institution
Profiles
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Matthew Borg
- School of Engineering - Personal Chair of Molecular Thermofluids
Person: Academic: Research Active