Picture of virus under microscope

Research under the microscope...

The Strathprints institutional repository is a digital archive of University of Strathclyde research outputs.

Strathprints serves world leading Open Access research by the University of Strathclyde, including research by the Strathclyde Institute of Pharmacy and Biomedical Sciences (SIPBS), where research centres such as the Industrial Biotechnology Innovation Centre (IBioIC), the Cancer Research UK Formulation Unit, SeaBioTech and the Centre for Biophotonics are based.

Explore SIPBS research

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, Abingdon. 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.