Regensburg 2016 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 41: Crystallization, Nucleation, Self Assembly II (joint session CPP/DY, organized by CPP)
CPP 41.4: Talk
Wednesday, March 9, 2016, 17:15–17:30, H42
Towards a multiscale study of aggregation of PCPDTBT in presence of a solvent — •Nancy C. Forero-Martinez1, Tristan Bereau1, Bjoern Baumeier2, and Kurt Kremer1 — 1Max Planck Institute for Polymer Research, Mainz, Germany — 2Department of Mathematics and Computer Science and Institute for Complex Molecular Systems, Eindhoven University of Technology,The Netherlands
Conjugated donor-acceptor polymers are excellent candidates as donor materials for organic photo-voltaic devices due to their charge transport properties. In particular, the microstructure of the low-band-gap PCPDTBT polymer is considered to be affected by the change in morphology of side chains and/or by the processing solvents. The performance of PCPDTBT-optimised solar cells is thus intrinsically linked to the initial preparation of the system: out-of-equilibrium conditions influence the equilibrium system. In this work, we perform multiscale simulations to monitor how the initial presence of solvents drives the formation of PCPDTBT aggregates. We propose as a first step a simplified model of the polymer system that takes into account only CPDT monomers, since their crystalline structure is known experimentally. An atomistic description of the potential energy and the corresponding coarse grained representation are used to study the structure and dynamics of CPDT monomers in solution. We intend to characterise the interactions between polymer and solvent to identify the mechanism promoting aggregation.