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SYMM: Symposium Computational Challenges in Scale-Bridging Modeling of Materials

SYMM 1: Computational Challenges in Scale-Bridging Modeling of Materials

SYMM 1.4: Hauptvortrag

Donnerstag, 14. März 2013, 11:00–11:30, H1

Adaptive Resolution Simulations for Soft Matter: Applications and New Developments — •Kurt Kremer — Max Planck Institute for Polymer Research

The relation between atomistic structure, architecture, molecular weight and material properties is a basic concern of modern soft matter science. A typical additional focus is on surface and 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 these methods to couple particle based simulations. In addition first approaches to connect particle based simulations to continuum as well as to include quantum effects will be presented. Furthermore the extension to open systems MD as well as new recent methodology advances will be explained. A general review on the first part can be found in M. Praprotnik, L. Delle Site, and K. Kremer, Ann. Rev. Phys. Chem. 59, (2008) and recent advances in S. Fritsch et al. Phys. Rev. Lett. 108, 170602 (2012)