Conjugated polymers as ribbon-like chains

Conjugated polymers (CPs) are important for applications in flexible electronics and light-weight energy storage devices. The key property that enables their widespread commercial deployment is high electronic conductivity, which has been demonstrated to correlate strongly with the morphology and conformations of CPs. Here, all-atom molecular dynamics (MD) simulations are applied to reveal the connection between chain conformational statistics and monomer chemistry. The conformational statistics are described by the ribbon-like chain (RLC) model, which generalizes the worm-like chain model by incorporating bending anisotropy and twisting stiffness of CPs. Using MD simulations, we confirm the predictions of the RLC model and parameterize the model parameters for representative polymer chemistries. The results and the established methodology provide the basis for building coarse-grained models to study mesoscopic morphology.