Projects per year
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.
|Title of host publication||Nanotech 2010|
|Subtitle of host publication||Technical proceedings of the 2010 NSTI nanotechnology conference and expo (volumes 1-3)|
|Place of Publication||Abingdon|
|Number of pages||5|
|Publication status||Published - 21 Jun 2010|
|Event||13th NSTI Nanotech 2010 Conference - Anaheim, California, , United States|
Duration: 21 Jun 2010 → 24 Jun 2010
|Conference||13th NSTI Nanotech 2010 Conference|
|Period||21/06/10 → 24/06/10|
- molecular dynamics
- Hybrid Continuum-Molecular
- Boundary Conditions
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.