Simplified Models for Accelerated Structural Prediction of Conjugated Semiconducting Polymers

Wade Braunecker, Stefan Oosterhout, Ross Larsen, Dana Olson, Michael Henry, Matthew Jones, Nikos Kopidakis, Michael Toney, Eric Jankowski, Travis Kemper

Research output: Contribution to journalArticlepeer-review

11 Scopus Citations


We perform molecular dynamics simulations of poly(benzodithiophene-thienopyrrolodione) (BDT-TPD) oligomers in order to evaluate the accuracy with which unoptimized molecular models can predict experimentally characterized morphologies. The predicted morphologies are characterized using simulated grazing-incidence X-ray scattering (GIXS) and compared to the experimental scattering patterns. We find that approximating the aromatic rings in BDT-TPD with rigid bodies, rather than combinations of bond, angle, and dihedral constraints, results in 14% lower computational cost and provides nearly equivalent structural predictions compared to the flexible model case. The predicted glass transition temperature of BDT-TPD (410 ± 32 K) is found to be in agreement with experiments. Predicted morphologies demonstrate short-range structural order due to stacking of the chain backbones (Ï€-Ï€ stacking around 3.9 Å), and long-range spatial correlations due to the self-organization of backbone stacks into "ribbons" (lamellar ordering around 20.9 Å), representing the best-to-date computational predictions of structure of complex conjugated oligomers. We find that expensive simulated annealing schedules are not needed to predict experimental structures here, with instantaneous quenches providing nearly equivalent predictions at a fraction of the computational cost of annealing. We therefore suggest utilizing rigid bodies and fast cooling schedules for high-throughput screening studies of semiflexible polymers and oligomers to utilize their significant computational benefits where appropriate.

Original languageAmerican English
Pages (from-to)26528-26538
Number of pages11
JournalJournal of Physical Chemistry C
Issue number47
StatePublished - 30 Nov 2017

Bibliographical note

Publisher Copyright:
© 2017 American Chemical Society.

NREL Publication Number

  • NREL/JA-5900-70618


  • electronics
  • molecular dynamics
  • semiconducting polymers


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