Generic Model for Lamellar Self-Assembly in Conjugated Polymers: Linking Mesoscopic Morphology and Charge Transport in P3HT.

ABSTRACT: We develop a generic coarse-grained model of soluble conjugated polymers, capable of describing their self-assembly into a lamellar mesophase. Polymer chains are described by a hindered-rotation model, where interaction centers represent entire repeat units, including side chains. We introduce soft anisotropic nonbonded interactions to mimic the potential of mean force between atomistic repeat units. The functional form of this potential reflects the symmetry of the molecular order in a lamellar mesophase. The model can generate both nematic and lamellar (sanidic smectic) molecular arrangements. We parametrize this model for a soluble conjugated polymer poly(3-hexylthiophene) (P3HT) and demonstrate that the simulated lamellar mesophase matches morphologies of low molecular weight P3HT, exp

SUBMITTER: Greco C 

PROVIDER: S-EPMC6376450 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature