Towards realistic multiscale molecular-continuum modelling of water flow through nanotube membranes

Konstantinos Ritos, Matthew Karl Borg, Duncan A. Lockerby, Spela Ivekovic, Yonghao Zhang, Jason Reese

Research output: Contribution to conferenceAbstract

Abstract

We present a new hybrid molecular-continuum method for modelling the nano flows inside micrometer-thick membranes. Our aim is to obtain results for practical filtration membranes that are as accurate as molecular dynamics (MD) and at the same time significantly more computationally efficient. Computational savings are obtained by replacing long nanotube sections - that are highly scale-separated - by much smaller but representative MD simulations, without any substantial loss of accuracy. These individual MD simulations are coupled together via standard continuum fluid-dynamics equations that dictate the overall macroscopic flow in the membrane. For this specific problem we use the conservative continuity and momentum equations as we consider the flow isothermal, incompressible and low-speed. Our iterative algorithm computes at each iteration the new constraints on the pressure differences applied to individual micro elements, and enforces overall continuity within the membrane. Validation tests are through direct comparison with full MD simulations of 50 and 150 nm thick membranes. We show results for micrometer-thick membranes and compare our predictions with previously-published experimental data.

Conference

Conference66th Annual Meeting of the APS Division of Fluid Dynamics
CountryUnited States
CityPittsburgh
Period24/11/1326/11/13

Fingerprint

Flow of water
Nanotubes
Membranes
Molecular dynamics
Computer simulation
Fluid dynamics
Momentum

Keywords

  • molecular-continuum modelling
  • water flow
  • nanotube membranes

Cite this

Ritos, K., Borg, M. K., Lockerby, D. A., Ivekovic, S., Zhang, Y., & Reese, J. (2013). Towards realistic multiscale molecular-continuum modelling of water flow through nanotube membranes. Abstract from 66th Annual Meeting of the APS Division of Fluid Dynamics , Pittsburgh, United States.
Ritos, Konstantinos ; Borg, Matthew Karl ; Lockerby, Duncan A. ; Ivekovic, Spela ; Zhang, Yonghao ; Reese, Jason. / Towards realistic multiscale molecular-continuum modelling of water flow through nanotube membranes. Abstract from 66th Annual Meeting of the APS Division of Fluid Dynamics , Pittsburgh, United States.1 p.
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abstract = "We present a new hybrid molecular-continuum method for modelling the nano flows inside micrometer-thick membranes. Our aim is to obtain results for practical filtration membranes that are as accurate as molecular dynamics (MD) and at the same time significantly more computationally efficient. Computational savings are obtained by replacing long nanotube sections - that are highly scale-separated - by much smaller but representative MD simulations, without any substantial loss of accuracy. These individual MD simulations are coupled together via standard continuum fluid-dynamics equations that dictate the overall macroscopic flow in the membrane. For this specific problem we use the conservative continuity and momentum equations as we consider the flow isothermal, incompressible and low-speed. Our iterative algorithm computes at each iteration the new constraints on the pressure differences applied to individual micro elements, and enforces overall continuity within the membrane. Validation tests are through direct comparison with full MD simulations of 50 and 150 nm thick membranes. We show results for micrometer-thick membranes and compare our predictions with previously-published experimental data.",
keywords = "molecular-continuum modelling, water flow, nanotube membranes",
author = "Konstantinos Ritos and Borg, {Matthew Karl} and Lockerby, {Duncan A.} and Spela Ivekovic and Yonghao Zhang and Jason Reese",
year = "2013",
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day = "26",
language = "English",
note = "66th Annual Meeting of the APS Division of Fluid Dynamics ; Conference date: 24-11-2013 Through 26-11-2013",

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Ritos, K, Borg, MK, Lockerby, DA, Ivekovic, S, Zhang, Y & Reese, J 2013, 'Towards realistic multiscale molecular-continuum modelling of water flow through nanotube membranes' 66th Annual Meeting of the APS Division of Fluid Dynamics , Pittsburgh, United States, 24/11/13 - 26/11/13, .

Towards realistic multiscale molecular-continuum modelling of water flow through nanotube membranes. / Ritos, Konstantinos; Borg, Matthew Karl; Lockerby, Duncan A.; Ivekovic, Spela; Zhang, Yonghao; Reese, Jason.

2013. Abstract from 66th Annual Meeting of the APS Division of Fluid Dynamics , Pittsburgh, United States.

Research output: Contribution to conferenceAbstract

TY - CONF

T1 - Towards realistic multiscale molecular-continuum modelling of water flow through nanotube membranes

AU - Ritos, Konstantinos

AU - Borg, Matthew Karl

AU - Lockerby, Duncan A.

AU - Ivekovic, Spela

AU - Zhang, Yonghao

AU - Reese, Jason

PY - 2013/11/26

Y1 - 2013/11/26

N2 - We present a new hybrid molecular-continuum method for modelling the nano flows inside micrometer-thick membranes. Our aim is to obtain results for practical filtration membranes that are as accurate as molecular dynamics (MD) and at the same time significantly more computationally efficient. Computational savings are obtained by replacing long nanotube sections - that are highly scale-separated - by much smaller but representative MD simulations, without any substantial loss of accuracy. These individual MD simulations are coupled together via standard continuum fluid-dynamics equations that dictate the overall macroscopic flow in the membrane. For this specific problem we use the conservative continuity and momentum equations as we consider the flow isothermal, incompressible and low-speed. Our iterative algorithm computes at each iteration the new constraints on the pressure differences applied to individual micro elements, and enforces overall continuity within the membrane. Validation tests are through direct comparison with full MD simulations of 50 and 150 nm thick membranes. We show results for micrometer-thick membranes and compare our predictions with previously-published experimental data.

AB - We present a new hybrid molecular-continuum method for modelling the nano flows inside micrometer-thick membranes. Our aim is to obtain results for practical filtration membranes that are as accurate as molecular dynamics (MD) and at the same time significantly more computationally efficient. Computational savings are obtained by replacing long nanotube sections - that are highly scale-separated - by much smaller but representative MD simulations, without any substantial loss of accuracy. These individual MD simulations are coupled together via standard continuum fluid-dynamics equations that dictate the overall macroscopic flow in the membrane. For this specific problem we use the conservative continuity and momentum equations as we consider the flow isothermal, incompressible and low-speed. Our iterative algorithm computes at each iteration the new constraints on the pressure differences applied to individual micro elements, and enforces overall continuity within the membrane. Validation tests are through direct comparison with full MD simulations of 50 and 150 nm thick membranes. We show results for micrometer-thick membranes and compare our predictions with previously-published experimental data.

KW - molecular-continuum modelling

KW - water flow

KW - nanotube membranes

UR - http://meetings.aps.org/link/BAPS.2013.DFD.R6.1

M3 - Abstract

ER -

Ritos K, Borg MK, Lockerby DA, Ivekovic S, Zhang Y, Reese J. Towards realistic multiscale molecular-continuum modelling of water flow through nanotube membranes. 2013. Abstract from 66th Annual Meeting of the APS Division of Fluid Dynamics , Pittsburgh, United States.