Project C1

Multiscale model for photo-switchable surfaces

Prof. Dr. rer. nat. F. Müller-Plathe

Theoretical Physical Chemistry
Eduard-Zintl-Institut für Anorganische & Physikalische Chemie
TU Darmstadt – Fachbereich Chemie
L2|02 253
Petersenstr. 22
64287 Darmstadt
Tel.: +49 6151 16-7393

We aim to model the entire chain of events from (i) a photo-induced isomerisation of a photo-sensitive group via (ii) the resulting conformational change of a polymer in solution, and (iii) the expansion/collapse of the surface-attached polymer brush, to(iv) the change in properties of the polymer brush, e.g. the change of permeability to medium-size molecules. To this end we use a combination of methods from computational chemistry, ranging from quantum chemistry via atomistic molecular dynamics to simulations with coarse-grained models, as well as hierarchical and coupled versions of these.

The test system will be a polymer, which is just about water- soluble (poly(ethylene oxide), poly(N-isopropyl acrylamid)) functionalised with azobenzene or spiropyran units, and thus has strong implications on projects B1, B2, C2, and C4.