MD boundary conditions for pressure gradient flows : nano-mixing and nano-droplet deformation in extensional flows

Borg, Matthew Karl and Nicholls, William and Reese, Jason (2010) MD boundary conditions for pressure gradient flows : nano-mixing and nano-droplet deformation in extensional flows. In: Nanotech 2010. Taylor & Francis, USA. ISBN 9781439834183

[img] PDF
Reese_JM_Pure_MD_boundary_conditions_for_pressure_gradient_flows_Nano_mixing_and_nano_droplet_deformation_in_extensional_flows_2011.pdf
Preprint
Download (1MB)

    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.

    Author(s):Borg, Matthew Karl, Nicholls, William and Reese, Jason ORCID logoORCID: https://orcid.org/0000-0001-5188-1627
    Item type:Book Section
    ID code:32105
    Keywords:nanofluidics, molecular dynamics, Hybrid Continuum-Molecular, Boundary Conditions, Mechanical engineering and machinery, Solid state physics. Nanoscience, Mechanical Engineering, Mechanics of Materials, Fluid Flow and Transfer Processes
    Subjects:Technology > Mechanical engineering and machinery
    Science > Physics > Solid state physics. Nanoscience
    Department:Faculty of Engineering > Mechanical and Aerospace Engineering
    Depositing user: Pure Administrator
    Date deposited:13 Jul 2011 09:02
    Last modified:08 Jan 2020 16:38
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/32105
    Export data:
    CORE (COnnecting REpositories)