Project owner 03499 Chair: Petros Koumoutsakos
02644 Institute: Institut für Computational Science, direkt
02150 Department: Departement Informatik, direkt
Project author(s) Petros Koumoutsakos
Project ID 640
Project status Ongoing (2002-01-02)
Funding sources Funding source 1: SNF
Participating researchers Project Leader(s): Michele Parrinello: Invited
ETH Researcher(s): Urs Rudolf Zimmerli: Accepted
External Researcher(s): Richard Jaffe: Invited
Partner organisations Organization 1: NASA Ames Research Center, Moffett Field
Project description We study nanofluidics for the design of nanoscale biomolecular sensors and actuators by developing models and simulation tools, and performing simulations in conjunction with experiments. Our goal is to develop tools to simulate generalized nanofluidic systems as well as to explore specific nanoscale flows which will lead to the development of biomolecular sensors or devices capable of manipulating biomolecules in the form of molecular sieves, biosensors, etc. We will study the canonical problem of carbon nanotube and its interaction with (bio)molecular flows. We will develop the necessary computational tools for simulating biomolecular flows in and around nanotubes, and will perform experiments to verify the simulations as well as explore concepts for nanofluidic devices.

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).

Publications Publication 1: Koumoutsakos, P., Jaffe, R. L., Werder, T., Walther, J. H., Zimmerli, U., On the validity of the no-slip condition in nanofluidics

Publication 2: Koumoutsakos, P., Zimmerli, U., Walther, J. H., Simulations of carbon nanotubes in aqueous environments

Publication 3: Walther, J. H., Werder, T., Zimmerli, U., Koumoutsakos, P., Molecular fluid mechanics of carbon nanotubes

Publication 4: Zimmerli, U., Koumoutsakos, P., Parrinello, M., Bounds for water graphite interaction from DFT