Since April 2007 I am a PhD student in the Theory group of the Max Planck Institute for Polymer Research in Mainz.
I am working on coarse graining of conjugated polymers which are used in molecular electronics. Using these coarse grained models, I want to investigate the self assembly of polymers in solution and which
role side chains play in this process.
I studied physics at the University of Bayreuth and received my diploma in December 2006. In my diploma thesis I investigated pattern formation in motor filament systems using a mean field model.
Published in the group
Microscopic simulations of charge transport in disordered organic semiconductors
V. Ruehle, A. Lukyanov, F. May, M. Schrader, T. Vehoff, J. Kirkpatrick, B. Baumeier, D. Andrienko
J. Chem. Theory Comput.,
Charge carrier dynamics in an organic semiconductor can often be described in terms of charge hopping between localized states. The hopping rates depend on electronic coupling elements reorganization energies and driving forces which vary as a function of position and orientation of the molecules. The exact evaluation of these contributions in a molecular assembly is computationally prohibitive. Various often semiempirical approximations are employed instead. In this work we review some of these approaches and introduce a software toolkit which implements them. The purpose of the toolkit is to simplify the workflow for charge transport simulations provide a uniform error control for the methods and a flexible platform for their development and eventually allow in silico prescreening of organic semiconductors for specific applications. All implemented methods are illustrated by studying charge transport in amorphous films of tris-(8-hydroxyquinoline)aluminum a common organic semiconductor.
A multiscale description of charge transport in conjugated oligomers
V. Ruehle, James Kirkpatrick, Denis Andrienko
J. Chem. Phys.,
Versatile Object-oriented Toolkit for Coarse-graining Applications
V. Ruehle, C. Junghans, A. Lukyanov, K. Kremer, D. Andrienko
J. Chem. Theory Comput.,
Coarse-grained modelling of polypyrrole morphologies
V. Ruehle, J. Kirkpatrick, K. Kremer, D. Andrienko
Phys. Stat. Sol. B,
A multiscale model to simulate large scale morphologies and study charge transport in polypyrrole is developed. First \em ab-initio methods are used to derive an atomistic force field. Coarse graining of this atomistic model is then performed. At a final stage the analysis of simulated morphologies allows to split polymer chains into conjugated segments which can further be used to simulate both inter- and intrachain charge dynamics.