Theory & Computation of Advanced Materials and Sensors

The work of our research group focus on the development and application of multiscale modeling methods for the determination of structure and properties of advanced macromolecular materials. The physics and chemistry of macromolecular systems are known to involve many degrees of freedom and a multitude of different length- and time-scales, generally rendering their numerical treatment on a detailed level computationally intractable. We cope with these difficulties by devising novel dynamic multiscale modeling tools, which combine calculation techniques at various levels of coarse-graining with efficient dynamic algorithms, like e.g. dynamic Monte Carlo methods. To bridge the multiple length-scales, we make use, as a privileged route, of methodologies based on the field-theoretic formalism. These methods rely on a functional-integral-based approach and possess the advantageous property to enable the treatment of all levels of description, spanning from the quantum to the continuum scale, within an unified theoretical framework. Another major advantage relates to their favorable approximation characteristics, which permit to devise efficient approximation strategies for evaluating sophisticated macromolecular systems in a reliable way and at moderate computational costs. A further research activity centers on the understanding and investigation of equilibrium and non-equilibrium nano- or microscale processes, taking place e.g. at inner or outer interfaces and influencing the overall physical properties. These processes have recently been found to play a crucial role in the nonlinear behavior of macromolecular materials.

Polymer solar cell

The systems we are investigating generally involve sophisticated polymers and complex fluids, like e.g. nanophase-separated block copolymer melts or thermoplastic elastomers, neutral and charged polymer solutions, charged colloids, etc. The studies can range from the investigation of polymer-based nanoelectronic and opto-nanoelectronic devices, which are important in OLED or solar cell technologies, to stimuli- reponsive materials, which are of major relevance in biomedicinal, fuel cell or complex food applications. In collaboration with experimental groups, we use our theoretical insights to interprete experimental data and to provide guidance for the target-oriented development of new macromolecular materials with optimized physical properties. To reach our goals, we cooperate with outstanding research groups and industrial companies throughout the world and across the disciplines, ranging from natural sciences to engineering. Our group operates within the Institute of Physical & Theoretical Chemistry of the University of Regensburg (Bavaria, Germany).