Research Activities > Programs > Complex Fluids 2007

Scale Bridging Simulations of Soft Matter

CSIC Building (#406), Seminar Room 4122.

Scale Bridging Simulations of Soft Matter


Professor Kurt Kremer

Max-Planck Institut für Polymerforschung

Abstract:   The relation between atomistic structure, architecture, molecular weight and material properties is a basic concern of modern soft material science. The 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. This all implies a thorough understanding on many length and correspondingly time scales ranging from (sub)atomic to macroscopic. At this point computer simulations are playing an increasingly important, if not the central role. Traditionally simulations have been separated in two main groups, namely simplified models to deal with generic or universal aspects, i.e. critical exponents, of polymers and those employing classical force field simulations with (almost) all atomistic detail, i.e. for the diffusion of small additives in small "sample. Still characteristic problems, which require huge systems and or long times in combination with a chemistry specific model, cannot be tackled by these methods alone. More recently with the development of scale bridging or multi scale simulation techniques, these different approaches have been combined into an emerging rather powerful tool. It is the purpose of this talk to give a few examples of how such an approach, which combines ab initio quantum level calculations, force field simulations as well as coarse grained molecular dynamics simulations in a systematic manner, can be used to understand specific material properties. Questions considered range from surface morphologies of polymer melts close to a metal surface experiencing specific interactions to the classical problem of entanglements and also to simplified models of membranes. By using a mapping scheme, which allows for a scale bridging in both the coarsening as well as the detailing direction, new classes of problems can be tackled by simulations. Some recent attempts to construct a small molecular tool set for such simulations as well as first steps towards an adaptive scheme will be mentioned shortly. To progress further eventually adaptive schemes have to be developed. First attempts towards this direction will be presented as well.

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