Title
Optimization and validation of efficient models for predicting polythiophene self-assembly
Document Type
Article
Publication Date
11-26-2018
Department
Physics
Abstract
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 performmolecular 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.
Volume
10
Issue
12
ISSN
20734360
DOI
https://doi.org/10.3390/polym10121305
Citation
Miller, Evan D.; Jones, Matthew L.; Henry, Michael M.; Chery, Paul; and Miller, Kyle, "Optimization and validation of efficient models for predicting polythiophene self-assembly" (2018).
Comments
Funding Sponsor: National Science Foundation, Funding Number: 1053575