Berlin 2008 – wissenschaftliches Programm

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SYMP: Symposium Computational Soft matter physics

SYMP 2: Computational soft matter physics

SYMP 2.2: Hauptvortrag

Donnerstag, 28. Februar 2008, 14:30–15:00, H 0105

Charge mobility of discotic mesophases of polyaromatic hydrocarbons: a multiscale quantum/classical study — •Denis Andrienko — MPI for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

Discotic liquid crystals form columnar phases, where the molecules stack on top of each other and the columns arrange in a regular lattice. The self-organization into stacks results in the one-dimensional charge transport along the columns. Combining atomistic molecular dynamic simulations, Kinetic Monte Carlo, and Marcus-Hush approaches we study the effect of the side chain substitution on the transition temperatures as well as molecular ordering in the mesophases. Our study rationalizes the differences in charge carrier mobilities in the herringbone and hexagonal mesophases which is predominantly due to the change of the overlap integral between the neighboring molecules. We are able to reproduce the trends and magnitudes of charge mobilities as measured by pulse-radiolysis time-resolved microwave conductivity technique. The proposed multiscale approach can readily be generalized to study conductive properties of conjugated polymers and disordered molecular crystals.