Reese J.M. – TechConnect Briefs

Simulating the Fast Transport of Water Through Carbon Nanotubes

Nicholls W.D., Borg M.K., Reese J.M., University of Strathclyde, UK

This paper presents our simulation results of pressure-driven water flow through a single (7,7) CNT 2.5nm in length as part of an investigation of the reasons for such high flow rates. A pressure gradient is [...]

Hybrid molecular dynamics and Navier-Stokes method in complex nanoflow geometries

Borg M.K., Nicholls W., Reese J.M., University of Strathclyde, UK

We present a new hybrid method which applies molecular dynamics (MD) in regions of a computatational domain where nano-scale phenomena occurs, and couple it with a Navier-Stokes continuum formulation where applicable. We employ a domain [...]

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

Borg M.K., Nicholls W., Reese J.M., University of Strathclyde, UK

We develop new non-periodic boundary conditions in molecular dynamics (MD) simulations, applied to inlets and outlets of nanochannel flow problems. We demonstrate Poiseuille-type flow simulations for two applications in relatively complex geometries: a mixing channel [...]

New Pair Force Evaluation Method for Parallel Molecular Dynamics in Arbitrary Geometries

Macpherson G.B., Reese J.M., University of Strathclyde, UK

We develop a new molecular dynamics algorithm for pair force evaluation of molecules occupying arbitrary polyhedral, unstructured mesh geometries. This is designed for hybrid MD/continuum simulation of nanofluidic systems. We show that the conventional MD [...]