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

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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.

ORCID iDs

Borg, Matthew Karl, Nicholls, William and Reese, Jason

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Item metadata

Item type:	Book Section
ID code:	32105
Dates:	Date Event 21 June 2010 Published
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:	25 May 2023 08:08
Related URLs:	Related item Publisher
URI:	https://strathprints.strath.ac.uk/id/eprint/32105

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