Publications
Computational analysis of fluid-wall interactions in micro- and nano-domains
In many micro-scale fluid dynamics problems, molecular-level processes can control the interfacial energy and viscoelastic properties at a liquid-solid interface. This leads to a flow behavior that is very different from those similar fluid dynamics problems at the macro-scale. Presently, continuum modeling fails to capture this flow behavior. Molecular dynamics simulations have been applied to investigate these complex fluid-wall interactions at the nano-scale. Results show that the influence of the wall crystal lattice orientation on the fluid-wall interactions can be very important. To address those problems involving interactions of multiple length scales, a coupled atomistic-continuum model has been developed and applied to analyze flow in channels with atomically smooth walls. The present coupling strategy uses the molecular dynamics technique to probe the non-equilibrium flow near the channel walls and applies constraints to the fluid particle motion, which is coupled to the continuum flow modeling in the interior region. We have applied this new methodology to investigate Couette flow in micro-channels.