<br/>Conjugated polyelectrolytes represent not only a high-potential materials target for optoelectronic and bioelectronic applications, but also a fascinating playground for the development of multiscale theory and computation. Specifically, the long length and timescales of conjugated polymer morphologies necessitate coarse-grained computational models, but the ultimate material functionality demands rigorous quantum mechanical solutions. Here, I discuss our recent work in the development of integrated coarse-grained and quantum mechanical models for conjugated polyelectrolytes and their application to understand the morphologies, electronic structures, and transport properties in the dilute and semi-dilute regimes. We will demonstrate how the use of these models provides access to quantum mechanical properties at scales inaccessible via existing atomistic or coarse-grained modeling paradigms, enabling the design of organic semiconductors for new frontiers of physical chemistry.

Modeling morphology, electronic structure, and transport in conjugated polyelectrolytes

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