ABSTRACT

In the quest for knowledge, it is not uncommon for researchers to push the limits of simulation techniques to the point where they have to be adapted or totally new techniques or approaches become necessary. True multiscale modeling techniques are becoming increasingly necessary given the growing interest in materials and processes on which large-scale properties are dependent or that can be tuned by their low-scale properties. An example would be nanocomposites, where embedded nanostructures completely change the matrix properties due to effects occurring at the atomic level. Complex physical systems like nanocomposites, fuel cell membranes, electrolyte systems, and polymer systems owe some of their properties to processes

1.1 Introduction ......................................................................................................1 1.2 Rigorous Coarse-Graining Method ..................................................................2