Levich Institute Seminar Announcement, 09/27/2011
Steinman Hall, Room #312
(Chemical Engineering Conference Room)
Professor Kurt Kremer
Max-Planck Institut fur Polymerforschung
University of Mainz
(Currently Visiting NYU)
"Adaptive Resolution Simulations: Towards Open Systems Molecular Dynamics Simulations "
The relation between atomistic structure, architecture, molecular weight and material properties is a basic concern of modern soft matter science. This longstanding aim by now goes far beyond standard properties of bulk materials. A typical additional focus is on surface interface aspects or the relation between structure and function in nanoscopic molecular assemblies. Here computer simulations on different levels of resolution play an increasingly important role. To progress further adaptive schemes are being developed, which allow for a free exchange of particles (atoms, molecules) between the different levels of resolution. The lecture will concentrate on the coupling between microscopic and coarse grained particle based methods, however will also include first approaches to connect particle based simulations to continuum as well as to include quantum effects.
For a general review on part of the methodology see: M. Praprotnik, L.
Delle Site, and K. Kremer, Multiscale Simulation of Soft Matter: From
Scale Bridging to Adaptive Resolution, Annu. Rev. Phys. Chem. *59*, 2008
RECENT RESEARCH INTERESTS:
Computational Physics and Chemistry of Soft Matter, Multiscale Modeling and Method Development, Dynamics of Soft Matter, Structure Formation