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Polymers 2018, 10(12), 1305;

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

Micron School of Materials Science and Engineering, Boise State University, Boise, ID 83705, USA
Physics, Macalester College, St. Paul, MN 55105, USA
Physics, University of Puget Sound, Tacoma, WA 98416, USA
Author to whom correspondence should be addressed.
Received: 2 November 2018 / Revised: 20 November 2018 / Accepted: 21 November 2018 / Published: 26 November 2018
(This article belongs to the Special Issue Multiscale Modeling of Polymers)
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We develop an optimized force-field for poly(3-hexylthiophene) (P3HT) and demonstrate its utility for predicting thermodynamic self-assembly. In particular, we consider short oligomer chains, model electrostatics and solvent implicitly, and coarsely model solvent evaporation. We quantify the performance of our model to determine what the optimal system sizes are for exploring self-assembly at combinations of state variables. We perform molecular dynamics simulations to predict the self-assembly of P3HT at ∼350 combinations of temperature and solvent quality. Our structural calculations predict that the highest degrees of order are obtained with good solvents just below the melting temperature. We find our model produces the most accurate structural predictions to date, as measured by agreement with grazing incident X-ray scattering experiments. View Full-Text
Keywords: molecular dynamics; organic photovoltaics; coarse-graining molecular dynamics; organic photovoltaics; coarse-graining

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Miller, E.D.; Jones, M.L.; Henry, M.M.; Chery, P.; Miller, K.; Jankowski, E. Optimization and Validation of Efficient Models for Predicting Polythiophene Self-Assembly. Polymers 2018, 10, 1305.

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