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Optimization and Validation of Efficient Models for Predicting Polythiophene Self-Assembly.

Evan D Miller1, Matthew L Jones2, Michael M Henry3

  • 1Micron School of Materials Science and Engineering, Boise State University, Boise, ID 83705, USA. evanmiller326@boisestate.edu.

Polymers
|April 10, 2019
PubMed
Summary

We developed an optimized force-field for poly(3-hexylthiophene) (P3HT) to accurately predict its self-assembly. Our model identifies optimal conditions for achieving high degrees of order in P3HT structures.

Keywords:
coarse-grainingmolecular dynamicsorganic photovoltaics

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