Project Area 3: Structure and Properties (Theoretical)

Our experimental results will be rationalized and converged with conceptual models by computer simulations on different scales, carried out with either MD or MC approaches.  The first will focus on the ionic connectivity of the reversibly crosslinked star-polymers and the resulting local network structures along with their adaptabilities.  The second will focus on the permanently crosslinked networks from our initiative on much larger scales and model their structures, diffusive permeabilities, and viscoelastic mechanics, thereby directly predicting scattering curves, diffusion paths, and elastic moduli, which may then be compared to related experimental estimates.  Both simulation tools will also model the network preparation reactions.  As such, they supplement both the two other project areas and allow our targeted rational understanding or the relations between preparation, structures, and properties of our amphiphilic model networks to be gained in multiple iterative cycles between the project areas.