Morphology of poly-3-hexyl-thiophene blends with styrene-isoprene-styrene block-copolymer elastomers from X-ray and neutron scattering.

The nano- and micron scale morphology of poly(3-hexylthiophene) (P3HT) and polystyrene--polyisoprene--polystyrene (PS-PI-PS) elastomeric blends is investigated through the use of ultra-small and small angle X-ray and neutron scattering (USAXS, SAXS, SANS). It is demonstrated that loading P3HT into elastomer matrices is possible with little distortion of the elastomeric structure up to a loading of ∼5 wt%. Increased loadings of conjugated polymer is found to significantly distort the matrix structure.

Strategies for the Development of Conjugated Polymer Molecular Dynamics Force Fields Validated with Neutron and X-ray Scattering.

Conjugated polymers (CPs) enable a wide range of lightweight, lower cost, and flexible organic electronic devices, but a thorough understanding of relationships between molecular structure and dynamics and electronic performance is critical for improved device efficiencies and for new technologies. Molecular dynamics (MD) simulations offer insight into this relationship, but their accuracy relies on the approach used to develop the model's parameters or force field (FF). In this Perspective, we first review current FFs for CPs and find that most of the models implement an arduous reparameterization of inter-ring torsion potentials and partial charges of classical FFs.