Scale Bridging Simulations for Soft Matter: Current Status and Conceptual Problems
Speaker: Kurt Kremer, Max Planck Institute for Polymer Research, Mainz, Germany
Location: Warren Weaver Hall 1302
Date: Monday, November 14, 2011, 3:45 p.m.
The relation between atomistic structure, architecture, molecular weight and material properties is a basic concern of modern soft material science. A typical additional focus is on surface interface aspects or the relation between structure and function in nanoscopic molecular assemblies. This all implies a thorough understanding on many length and correspondingly time scales ranging from (sub)-atomic to macroscopic. Scale Bridging approaches have been very successful but often suffer from problems of "representability" and "transferability", since their parameters are state point dependent. To progress further adaptive schemes are developed, which allow for a free exchange of particles (atoms, molecules) between the different levels of resolution.