Anisotropic Coarse-Grained Model for Conjugated Polymers: Investigations into Solution Morphologies

Cohen, Alexander E.; Jackson, Nicholas E.; de Pablo, Juan J.

doi:10.1021/acs.macromol.1c00302

Anisotropic Coarse-Grained Model for Conjugated Polymers: Investigations into Solution Morphologies

Journal Article · Wed Apr 07 00:00:00 EDT 2021 · Macromolecules

DOI:https://doi.org/10.1021/acs.macromol.1c00302· OSTI ID:1868960

Cohen, Alexander E. ^[1]; ^[2]; ^[3]

Univ. of Chicago, IL (United States)
Univ. of Illinois at Urbana-Champaign, IL (United States)
Univ. of Chicago, IL (United States); Argonne National Lab. (ANL), Lemont, IL (United States)

The optoelectronic properties of conjugated polymers are dictated by the interplay of multiscale structural features, including intrachain dihedrals, interchain pi-pi stacking, and the complex mesoscale morphology. While much is known about the structures of polymers with isotropically interacting monomers, little is known about polymers with strongly anisotropic backbone monomers, a class of materials to which conjugated polymers belong. Fundamental understanding is further complicated when the semiflexible and molecularly heterogeneous nature of conjugated polymers is taken into account. We present an anisotropic coarse-grained (CG) model for conjugated polymers that incorporates key molecular features (monomer anisotropy, intermonomer dihedrals, and side chains). Finally, the model is employed to characterize the single-chain conformational properties of conjugated polymers, revealing a rich temperature-dependent conformational landscape. These studies provide a critical link between CG molecular descriptors and conformational ordering in conjugated polymers.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1868960

Journal Information:: Macromolecules, Journal Name: Macromolecules Journal Issue: 8 Vol. 54; ISSN 0024-9297

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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