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NANO-D Research team

Algorithms for Modeling and Simulation of Nanosystems

Team presentation

During the twentieth century, the development of macroscopic engineering has been largely stimulated by progress in numerical design and prototyping : cars, planes, boats, and many other manufactured objects are nowadays designed and tested on computers. Digital prototypes have progressively replaced actual ones, and effective computer-aided engineering tools have helped cut costs and reduce production cycles of these macroscopic systems.

The twenty-first century is most likely to see a similar development at the atomic scale. Indeed, the recent years have seen tremendous progress in nanotechnology - in particular in the ability to control matter at the atomic scale. Similar to what has happened with macroscopic engineering, powerful and generic computational tools will be employed to engineer complex nanosystems, through modeling and simulation.

Modeling and simulation of natural or artificial nanosystems is still a challenging problem, however, for at least three reasons: (a) the number of involved atoms may be extremely large (liposomes, proteins, viruses, DNA, cell membrane, etc.); (b) some chemical, physical or biological phenomena have large durations (e.g. the folding of some proteins); and (c) the underlying physico-chemistry of some phenomena can only be described by quantum chemistry (local chemical reactions, isomerizations, metallic atoms, etc.). The large cost of modeling and simulation constitutes a major impediment to the development of nanotechnology.

The NANO-D team aims at developing efficient computational methods for modeling and simulation of complex nanosystems, both natural (e.g. the ATPase engine and other complex molecular mechanisms found in biology) and artificial (e.g. NEMS - Nano Electro-Mechanical Systems).

In particular, the group develops novel multiscale, adaptive modeling and simulation methods, which automatically focus computational resources on the most relevant parts of the nanosystems under study.

Keywords: Modeling Simulation Nanosystems