8th Liquid Matter Conference September 6-10, 2011 Wien, Austria ...

Fri 911:10-14:00P4.21Atomistic investigations of P3HT polymersAlessandra Imperio, 1 Johannes Padding, 2 Wouter Den Otter, 3 and Wim Briels 31 University of Twente, P.O. Box 217, 7500 AE, Enschede, Netherlands2 IMCN, Université Catholique de Louvain, Louvain-la-Neuve, Belgium3 University of Twente, Enschede, NetherlandsPolymer-based photovoltaic technology offers a relatively inexpensive option for solar energy conversion.A widely used polymer in this field is poly(3-hexylthiophene), P3HT, because of its conductingproperties. P3HT with head-to-tail aligned monomers can pack in a lamellar structure. Ifa substrate is present, the lamellae are mostly perpendicular to it. We carry out molecular simulationsof P3HT polymers using the GROMACS package and a force field based on all atom OPLS.In particular, we calculate the bending rigidity of the polymer in different solvents, such as tolueneand dichlorobenzene, and its dependence on the temperature. Comparisons with experimental dataare discussed. http://cbp.tnw.utwente.nl21