Polymer Structure at Interfaces and Ion Diffusion Mechanisms
For this purpose, the interactions at the polymer/metal-oxide interface will be studied with first principles DFT methods using characteristic fragments and functional groups of the polymer. An atomistic force-field description of these interactions will be developed. Based on this, a coarse-grained force-field will be developed, that allows to equilibrate the polymer structure at the interface and thus develop a realistic interphase structure. Using techniques developed by Nico van der Vegt (Max-Planck-Institut für Polymerforschung, Mainz) atomic details will be reinserted into the equilibrated coarse-grained structure.
The uptake of water and the incorporation of ions and their diffusion will be studied, based on the atomistic model of the polymer/oxide interface generated in the previous step. The results will be validated using SKP measurements of the ion diffusion and experimental techniques available at the Max-Planck-Institut für Eisenforschung.