Preprint Article Version 1 This version is not peer-reviewed

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

Version 1 : Received: 2 November 2018 / Approved: 5 November 2018 / Online: 5 November 2018 (12:06:31 CET)

A peer-reviewed article of this Preprint also exists.

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. 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.

Journal reference: Polymers 2018, 10, 1305
DOI: 10.3390/polym10121305

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 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.

Subject Areas

organic photovoltaics; self-assembly; thermodynamics

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