Since March 2008 I am a PhD student in the theory group at the Max Planck Institute for Polymer Research in Mainz.

The major topic of my research is charge transport in conjugated materials, both polymers and so-called small molecules. For this purpose I want to use the following multiscale approach: density functional theory to parameterize the atomistic model, atomistic simulations for obtaining coarse-grained model. Coarse-grained model can be used for obtaining the large-scale morphology of the material. It is known that morphology plays crucial role for the charge transport parameters, which can be obtained by semi-empirical Marcus theory and Kinetic Monte Carlo simulation, assuming that the morphology is known.

At the moment I am working on tris(8-hydroxyquinoline) aluminium (Alq3) as well as on conjugated polymers with regularly alternating donor and acceptor units.

I graduated from Moscow State University in January 2008 (Polymer Simulation group, prof. V.A. Ivanov). For my diploma thesis I developed an atomistic force-field for poly-(phenylene vinylene) and its derivatives. Huge part of this work was done under the supervision of Dr. D. Andrienko during my stay at the Max Planck Institute for Polymer Research in July and December 2007.

Published in the group


[pdf] 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., 7, 3335-3345, 2011, [doi] [abstract]


[pdf] Solvated poly-(phenylene vinylene) derivatives: conformational structure and aggregation behavior
A. Lukyanov, A. Malafeev, V. Ivanov, H.-L. Chen, K. Kremer, D. Andrienko
J. Mater. Chem., 20, 10475-10485, 2010, [doi]

[pdf] Extracting nondispersive charge carrier mobilities of organic emiconductors from simulations of small systems
A. Lukyanov, D. Andrienko
Phys. Rev. B, 82, 193202, 2010, [doi] [abstract]


[pdf] Amorphous films of tris-8(hydroxyquinoline aluminium): force-field morphology and charge transport
A. Lukyanov, C. Lennartz, D. Andrienko
Phys. Stat. Sol. A, 206, 2737-2742, 2009, [doi]

[pdf] Versatile Object-oriented Toolkit for Coarse-graining Applications
V. Ruehle, C. Junghans, A. Lukyanov, K. Kremer, D. Andrienko
J. Chem. Theory Comput., 5, 3211-3223, 2009, [doi]