Computational Nanofluidics for the Study of Biomolecular Systems

The research is divided into two major tasks. The first task will be studying the physics of interactions between nanotubes and fluids. Under this task, we will develop models and algorithms to simulate flows in and around nanotubes. Experiments will be conducted to determine the basic interaction between nanotubes and fluids, and the results will be compared with the simulations. In the second task, we will study and explore some novel concepts for nanofluidic devices using both simulations and experiments. Included in these concepts are biomolecular sieves and nanopumps. These studies will provide the basis for a rational design of nanoscale biomolecular sensors and actuators. The research will be performed by an interdisciplinary team consisting of researchers from the group of Prof. P. Koumoutsakos at the Swiss Federal Institute of Technology (ETH) Zürich in close collaboration with the group of Prof. M. Parrinello at CSCS Manno, and the Jet Propulsion Laboratory (JPL), Pasadena, CA, USA. The theoretical development of suitable models for the interaction between fluids, biomolecules and nanostructures will be conducted at the Institute for Computational Sciences (ICoS), ETH Zürich, Switzerland (P.Koumoutsakos), in close collaboration with the group of Professor Parrinello in CSCS Manno. Additionally our group is in contact with the Computational Chemistry Branch (R. Jaffe, winner of 1998 Feynman Prize in Nanotechnology) of NASA Ames Research Center (ARC).