Recent synthetic efforts to design polymer-based materials for electronics and optical applications offering mechanical deformability while maintaining efficient semiconducting characteristics have incorporated small alkyl segments directly into otherwise π-conjugated polymer backbones. Here, a family of diketopyrrolopyrrole-tetrathiophene (DPP-4T) variants is explored in melt via large-scale atomistic molecular dynamics (MD) simulations to examine the effect of alkyl segments incorporated into the polymer backbones on the polymer structure, dynamics, and thermal properties. Longer alkyl segments lead to polymer chains that are more flexible, compact, and mobile, with lower thermal transitions for the condensed phase. Further, the chain structures and solution-phase aggregation of experimentally relevant polymer chains are explored via MD of long (~100 kDa) π-conjugated polymer chains of the related polymer family diketopyrrolopyrrole-dithienothiophene (DPP-DTT) in explicit chlorobenzene solvent, with the aim of connecting solution-state structures and dynamics with polymer structures identified in the solid state.

Revealing the melt and solvated aggregation of π-conjugated polymers with large-scale atomistic molecular dynamics

ACS Spring 2022

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