Polyvinyl fluoride: Predicting polarization in a complex soft matter system

We use first-principle density functional theory (DFT) to predict properties for semicrystalline polyvinyl fluoride (PVF) and compare with polyvinylidiene fluoride. We note that the crystalline regions of PVF are complex in the sense that we lack a complete experimental characterization of the detailed atomic organization. We therefore turn to DFT to predict both the structure and associated materials properties, illustrating a possible work flow for complex soft-matter modeling. We rely on the nonempirical consistent-exchange van der Waals density functional version [K. Berland and P. Hyldgaard, ] and identify plausible ground-state and excited-state motifs. From there we predict the elastic response of the crystalline motifs, and an upper limit estimate of the PVF polarization at room temperature. Published by the American Physical Society 2024