TP 8: Simulation of structure formation, morphology and functionality of twin polymerization

In subproject 8 the hierarchical structure formation of the twin polymerization process will be modeled theoretically via utilizing various reactive simulation approaches. The parametrization of these models will be realized and implemented in close cooperation with the theoretical subprojects of the Forschergruppe (subproject 1, sub-project 9), as their calculated energy hyper surfaces of reaction paths based on quantum chemical calculations are needed for a realistic modeling. Hereby, we mainly concentrated on the monomer structures that are of great interest for the subprojects 5, 6, 7, 9 and 10 to identify new approaches for further analysis.

The project focuses on the theoretical investigation and characterization of the twin polymerization process and on the emerging nanoporous hybrid materials consisting of organic and inorganic structure domains of 0.5 to 2 nm. In particular the thermodynamical and morphological properties and parameters of theses structures will be investigated. In the context of thermodynamics the main focus is on the analysis of the energy landscape and the estimation of the density of states. Then all important thermodynamical quantities, like free energy, entropy or heat capacity can be evaluated directly. Investigating the morphology a central point will be the clarification of fractal properties of the structures based on the analysis of the hybrid materials itself and on the real space structures obtained by the simulation models. Furthermore, settings of application will be developed, where the hybrid materials can be used as filter-, storage- or catalyst media applied on diffusive processes.

>>> Overview of Subprojects of 2nd Funding Period