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.

Comments

Funding Sponsor: National Science Foundation, Funding Number: 1053575

Volume

10

Issue

12

ISSN

20734360

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