Modeling organic-inorganic interfaces across different scales: Modeling concepts and Applications

Tuesday, May 19, 2009 - 9:00am - 9:40am
EE/CS 3-180
Luigi Delle Site (Max-Planck Institut für Polymerforschung)
The study of the interaction between (large) molecules and inorganic (metal) surfaces is a typical multiscale problem. In fact while the specific chemistry emerges
at the quantum scale with the interaction of the electrons of the surface with the valence
electrons of the molecule, the molecular conformations are instead the expression of a large scale statistical behavior. The delicate interplay
between these two aspects, intimately linked during the adsorption process, gives rise to
the interface properties. I will show the application of a sequential modeling procedure which links the quantum to the classical atomistic scale in a consistent way.
Within this framework the ideal approach would be to identify and use only those degrees of freedom
strictly required by the problem. To achieve this goal I will illustrate the first step of the development of a spatially adaptive simulation scheme (AdResS) which allows to switch from the atomistic to a coarse-grained description on demand.
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