383203 A Comparison of Coarse-Graining Approaches for Modeling Morphology in Push-Pull Polymers

Thursday, November 20, 2014: 4:35 PM
212 (Hilton Atlanta)
Eric Jankowski and Dana Olson, Chemical and Materials Science Center, National Renewable Energy Laboratory, Golden, CO

Predicting the morphology of semiconducting polymers used in organic photovoltaics is difficult because of their long relaxation times.  Coarse-grained models permit access to the time-scales required to observe equilibration, but can introduce structural artifacts.  Here we present and compare the computational costs and structural differences of three models of benzodithiophene and cyclopenta[c] thiophene-4,6,-dione based copolymers, including the degree to which they reproduce pi-stacked and lamellar structural features observed in experiments.  We find that the use of rigid bodies to represent the aromatic groups of each copolymer subunit can decrease computational cost by a factor of two without introducing packing artifacts that arise from the representation of planar groups with spherical simulation beads. 

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