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.
Original languageEnglish
Number of pages1
Publication statusPublished - 26 Nov 2013
Event66th Annual Meeting of the APS Division of Fluid Dynamics - Pittsburgh, United States
Duration: 24 Nov 201326 Nov 2013

Conference

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

Keywords

  • molecular-continuum modelling
  • water flow
  • nanotube membranes

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    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.