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

Keywords

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

Fingerprint Dive into the research topics of 'MD boundary conditions for pressure gradient flows: nano-mixing and nano-droplet deformation in extensional flows'. Together they form a unique fingerprint.

  • Projects

  • Equipment

  • 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.