Journal of Polymer Science Part B: Polymer Physics, Vol.54, No.10, 965-974, 2016
Molecular Dynamics Simulations of Cation-Controlled Aggregation in Fluorene-Triarylamine Copolymers
Systematic molecular dynamics (MD) simulations are applied, combining the sulfonated fluorene-triarylamine copolymer anion poly((N-(4-butylphenyl)-diphenylamine)-alt-fluorene 9,9' di-n-propane sulfonate) with a wide range of monovalent cations of different cation field strengths. The resulting MD trajectories are analyzed for each of the conjugated polyelectrolyte focusing on ion aggregation, and its influence on the static and dynamic polymer morphology as well as on the charge carrier mobilities that are relevant for the use of such hole transporting materials in organic solar cells and organic light emitting devices. A pronounced variation of the degree of cation clustering with the cation field strength is found to control the polymer morphology, cation mobility and thereby the time evolution of the Coulomb energy landscape for hole transport. (C) 2016 Wiley Periodicals, Inc.