MD boundary conditions for pressure gradient flows

nano-mixing and nano-droplet deformation in extensional flows

Matthew Karl Borg, William Nicholls, Jason Reese

Research output: Chapter in Book/Report/Conference proceedingConference contribution book

148 Downloads (Pure)

Abstract

We present new algorithms for simulating pressure gradient flows in molecular dynamics (MD) simulations. Nano-channel inlet and outlet non-periodic boundary conditions are implemented using hydrodynamic state reservoirs and flux boundary models at arbitrary boundaries of the domain geometry. We demonstrate the new method in a complex nano-mixer configuration and for droplet deformation in extensional flow channels. The technique which we propose is applicable to any complex nano-channel configuration, and may serve as a useful tool in engineering design of nano-scale applications.
Original languageEnglish
Title of host publicationNanotech 2010
Subtitle of host publicationTechnical proceedings of the 2010 NSTI nanotechnology conference and expo (volumes 1-3)
Place of PublicationAbingdon
Number of pages5
Publication statusPublished - 21 Jun 2010
Event13th NSTI Nanotech 2010 Conference - Anaheim, California, , United States
Duration: 21 Jun 201024 Jun 2010

Conference

Conference13th NSTI Nanotech 2010 Conference
CountryUnited States
CityAnaheim, California,
Period21/06/1024/06/10

Fingerprint

Channel flow
Pressure gradient
Molecular dynamics
Hydrodynamics
Boundary conditions
Fluxes
Geometry
Computer simulation

Keywords

  • nanofluidics
  • molecular dynamics
  • Hybrid Continuum-Molecular
  • Boundary Conditions

Cite this

Borg, M. K., Nicholls, W., & Reese, J. (2010). MD boundary conditions for pressure gradient flows: nano-mixing and nano-droplet deformation in extensional flows. In Nanotech 2010: Technical proceedings of the 2010 NSTI nanotechnology conference and expo (volumes 1-3) Abingdon.
Borg, Matthew Karl ; Nicholls, William ; Reese, Jason. / MD boundary conditions for pressure gradient flows : nano-mixing and nano-droplet deformation in extensional flows. Nanotech 2010: Technical proceedings of the 2010 NSTI nanotechnology conference and expo (volumes 1-3). Abingdon, 2010.
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Borg, MK, Nicholls, W & Reese, J 2010, MD boundary conditions for pressure gradient flows: nano-mixing and nano-droplet deformation in extensional flows. in Nanotech 2010: Technical proceedings of the 2010 NSTI nanotechnology conference and expo (volumes 1-3). Abingdon, 13th NSTI Nanotech 2010 Conference , Anaheim, California, , United States, 21/06/10.

MD boundary conditions for pressure gradient flows : nano-mixing and nano-droplet deformation in extensional flows. / Borg, Matthew Karl; Nicholls, William; Reese, Jason.

Nanotech 2010: Technical proceedings of the 2010 NSTI nanotechnology conference and expo (volumes 1-3). Abingdon, 2010.

Research output: Chapter in Book/Report/Conference proceedingConference contribution book

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AU - Reese, Jason

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N2 - We present new algorithms for simulating pressure gradient flows in molecular dynamics (MD) simulations. Nano-channel inlet and outlet non-periodic boundary conditions are implemented using hydrodynamic state reservoirs and flux boundary models at arbitrary boundaries of the domain geometry. We demonstrate the new method in a complex nano-mixer configuration and for droplet deformation in extensional flow channels. The technique which we propose is applicable to any complex nano-channel configuration, and may serve as a useful tool in engineering design of nano-scale applications.

AB - We present new algorithms for simulating pressure gradient flows in molecular dynamics (MD) simulations. Nano-channel inlet and outlet non-periodic boundary conditions are implemented using hydrodynamic state reservoirs and flux boundary models at arbitrary boundaries of the domain geometry. We demonstrate the new method in a complex nano-mixer configuration and for droplet deformation in extensional flow channels. The technique which we propose is applicable to any complex nano-channel configuration, and may serve as a useful tool in engineering design of nano-scale applications.

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KW - Hybrid Continuum-Molecular

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Borg MK, Nicholls W, Reese J. MD boundary conditions for pressure gradient flows: nano-mixing and nano-droplet deformation in extensional flows. In Nanotech 2010: Technical proceedings of the 2010 NSTI nanotechnology conference and expo (volumes 1-3). Abingdon. 2010