Fig. 7: Binding affinity model to interpret FPA molecular segregation tendencies.
From: Optimization of fluorinated phenyl azides as universal photocrosslinkers for semiconducting polymers
a Schematic cartoon for (top) tight sandwich binding, and (bottom) loose sandwich binding. Green ribbons represent the polymer backbone; linked orange disks represent the crosslinker. The dashed circle encloses a perturbed region. b Schematic cartoon for intercalation on transport density-of-states. Illustrative OPLS4 molecular models for c FPA0 in amorphous alkyl side-chain nanophase modeled as alkane cluster and d polymer backbone/FPA complexes. FPA is rendered in space-filling representation for clarity. For FPA0, the entire crosslinker is computed as a unit; for the other FPAs, the hemi-crosslinker is computed, since each moiety can quasi-independently bind to the polymer backbone or side-chain phase.
