Computational Nanofluidics - 2-5/9 CECAM Workshop

CECAM Workshop on Computational Nanofluidics - link
September 2, 2008 to September 5, 2008

Materials at the nanoscale often have properties that are considerably different to those of bulk materials. The same is true for fluids flowing in pores or channels of nanoscale dimension, while nanodroplets may have strikingly different surface characteristics. All of these systems are accessible to molecular simulation and offer the possibility of discovering new phenomena. There is also a considerable interest in applications of nanoscale flow. Advances in molecular biology, human genetics and functional genomics continue to produce increasing numbers of molecular targets available for therapeutic intervention. This, coupled with major increases in compound collections produced by combinatorial technologies, is driving innovation in high throughput screening (HTS) and towards ultra fast and ultra sensitive HTS based on nanoscale components.
While there has been significant progress in our understanding of equilibrium wetting behaviour of nanopatterned/nanostructured surfaces, our knowledge of the dynamics of wetting and flows over such surfaces is poor. Yet it is clear that dynamical processes are vital to technical applications. We note that Supple and Quirke have predicted supersonic flows in small single wall nanotubes. There is an extensive literature on the wetting dynamics of homogeneous, and some work on structured, surfaces part of which we will be able to exploit in developing models for nanofluidics. For example the Blake molecular kinetic model of wetting relates the dynamic contact angle to contact line velocity with and a frequency KW.
Nevertheless the precise relationship between molecular and nanoscale surface structure, surface friction and flow is undetermined although some progress has been made in developing Maxwell’s model intended for gas flows. Different molecular dynamics techniques produce different answers for accommodation coefficients since they sample different aspects of the fluid/surface region. For multiscale physics determining this relationship is central to the prediction of boundary conditions within Navier Stokes like theories.

This workshop will address the central questions of the construction of model systems, the Methodologies; equilibrium and non equilibrium methods, the results obtained for flow at the nanoscale and the multi-scale physics of nanoflows including boundary conditions and hydrodynamic models