Dresden 2017 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 17: Poster: Polymer Networks and Dynamics
CPP 17.10: Poster
Montag, 20. März 2017, 18:30–21:00, P1C
Simulation study of a PMMA chain with azobenzene side groups near a silica surface — •Markus Koch1,2 and Olga Guskova1,3 — 1Leibniz-Institute of Polymer Research Dresden, Hohe Str. 6, 01069 Dresden — 2Institute of Theoretical Physics, Technische Universität Dresden, 01069 Dresden — 3Dresden Center for Computational Materials Science (DCMS), TU Dresden, 01062 Dresden
In recent years, azobenzene-containing hybrid materials have been of high scientific interest due to their strong responses under external illumination with light. The most striking feature of azobenzenes (azo) is a fully reversible photoisomerization between its trans- and cis-states. When azo-groups are coupled to polymeric systems, this isomerization reaction induces conformational changes and stresses on larger length scales. This makes such materials very promising for applications in nano- and microtechnology.
Here, we present the results of a simulation investigation approach to model the systems with Ångström resolution. Our study combines DFT calculations for a comprehensive analysis of the electronic and optical properties of specific azo-compounds with all-atom MD simulations to investigate the dynamical behavior of polymers with covalently attached azo side-groups. In particular, we present the dynamic behavior of a PMMA chain with covalently attached side groups of Disperse Red-1 acrylate, which is grafted to a silica substrate.
We highly appreciate the financial support from DFG (project GU 1510/3-1).