Adaptive multiscale simulation for organic electronics

• Antragsteller: Dr. Denis Andrienko
• Fachliche Zuordnung: Experimentelle und Theoretische Polymerphysik
• Förderung: Förderung von 2007 bis 2011
• Projektkennung: Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 33852402

Most organic systems fall into the "Soft Condensed Matter" category; in other words their nonbonded energy is comparable to their entropy. This means that thermal fluctuations of the matrix (with the energy of the order of kBT) occur on large time- and length scales and are the key for understanding thermodynamic properties of these systems. As a result, bridging of different time and length- scales is an important ingredient of their theoretical description. Among organic, conducting systems are one of the most challenging to study. Even the simplest models must incorporate both quantum and atomistic/mesoscopic/macroscopic levels, since the characteristic processes, for example hopping of charge carriers, are closely coupled to fluctuations of backbones or order parameters, because they are changing the positions of conjugated segments. The primary goal of this proposal is to develop an adaptive multiscale scheme for conductive organic systems which will bridge these levels; at a final stage, we will test the method on several experimentally well-studied as well as industrially relevant systems of columnar phases of hexabenzocoronene and perylene derivatives.

• DFG-Verfahren: Sachbeihilfen