Summary & Purpose

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 (π–π 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.

Date of Publication or Submission

1-23-2018

DOI

https://doi.org/10.18122/B2GH7S

Funding Citation

This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575.

This material is based upon work supported by the National Science Foundation under Grants No. (1653954) and (1229709).

Use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-76SF00515.

TWK, REL, NK and DCO acknowledge support from the Organic Photovoltaic SuNLaMP program, which is funded by the U.S. Department of Energy under Contract No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory through the DOE Solar Energy Technologies Program.

MMH was supported by a NASA Idaho Space Grant Consortium fellowship, which is funded by NASA (NNX15Ai04H). Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Aeronautics and Space Administration.

Single Dataset or Series?

Series

Data Format

Four tar.bz2 files (use tar xvjf file.tar.bz2 to decompress) containing a folder for each simulation. In each simulation folder there is a restart.hoomdxml which is an xml representation of the simulation at the last time step. There is also a traj.dcd which contains the entire simulation trajectory, and a log file which contains simulation information such as potential energy.

Data Attributes

This paper: dx.doi.org/10.1021/acs.jpcc.7b09701 Fully describes how the data was generated. In brief, this data set contains 4 different models of poly(benzodithiophene-thienopyrrolodione) (BDT-TPD) oligomers at different state points.

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