Parametrizing conjugated polymers as ribbon-like chains

The performance of conjugated polymers (CPs) in flexible and lightweight electronics is directly correlated to their conformation and morphology. The chemistry of CPs endows them with anisotropic bending stiffness and twist stiffness, which cannot be fully captured by the standard worm-like chain (WLC) model. We recently developed the ribbon-like chain (RLC) model, which generalizes the WLC model and captures the conformational statistics of CPs. Here, we present a methodology to parametrize the RLC model using all-atom molecular dynamics (MD) simulations. The anisotropic bending stiffness and twist stiffness for a range of polymer chemistries are obtained by examining the orientation correlations of monomers along the chain backbone. These results allow for improved correlation between polymer chemistry and material properties, and serve as the basis for mesoscopic simulations of CPs.