From worms to ribbons: exploring the conformations of conjugated polymers

The efficacy of conjugated polymers (CPs) in flexible and lightweight electronics is intrinsically linked to their conformational behavior. The chemical structure of CPs imbues them with distinct bending stiffness and twist stiffness. These characteristics are not fully captured by the conventional worm-like chain (WLC) model. To address this limitation, we recently developed the ribbon-like chain (RLC) model, which expands the WLC model to capture the conformational statistics of CPs. Here, we introduce a systematic approach to parametrize the RLC model using all-atom molecular dynamics (MD) simulations and explore the temperature dependence of these parameters. By analyzing the monomer orientations along the polymer backbone, we calculate the anisotropic bending stiffness and twist stiffness for a range of polymer chemistries. We aim to utilize these findings to study the mesoscopic ordering of ribbon-like chains, providing insights into the ordering behavior of CPs at larger scales.