Session T19: Theory and Simulation II
2:30 PM–5:30 PM, Wednesday, March 18, 2009
Room: 320
Sponsoring Unit:
DPOLY
Chair: Amalie Frischknecht, Sandia National Laboratories
Abstract ID: BAPS.2009.MAR.T19.2
Abstract: T19.00002 : Charge transport in conjugated polymers: a multiscale picture
2:42 PM–2:54 PM
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Abstract 
Authors:
Victor Ruehle
(Max Planck Institute for Polymer Research)
James Kirkpatrick
(Imperial College London)
Kurt Kremer
(Max Planck Institute for Polymer Research)
Denis Andrienko
(Max Planck Institute for Polymer Research)
A framework to study charge transport in conjugated polymers using realistic morphologies is developed. First, the atomistic force field is refined using first-principles calculations. Systematic coarse graining is then performed to extend simulation times and system sizes accessible to molecular dynamics simulations. Material morphologies are generated using the coarse grained and atomistic models. Finally, the charge mobility is obtained using temperature activated hopping picture for charge transport [1]. The framework is tested on neutral and oxidized polypyrrole with different structural ordering [2]. \\[4pt] [1] J. Kirkpatrick, V. Marcon, J. Nelson, K. Kremer, D. Andrienko, Phys. Rev. Lett. 98, 227402 (2007)\\[0pt] [2] V. Ruehle, J. Kirkpatrick, K. Kremer, D. Andrienko, Phys. Stat. Solidi B, 245, 844 (2008)
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2009.MAR.T19.2