TY - JOUR
T1 - Anisotropic Coarse-Grained Model for Conjugated Polymers
T2 - Investigations into Solution Morphologies
AU - Cohen, Alexander E.
AU - Jackson, Nicholas E.
AU - De Pablo, Juan J.
N1 - Publisher Copyright:
© 2021 American Chemical Society.
PY - 2021/4/27
Y1 - 2021/4/27
N2 - The optoelectronic properties of conjugated polymers are dictated by the interplay of multiscale structural features, including intrachain dihedrals, interchain π-πstacking, 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). 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.
AB - The optoelectronic properties of conjugated polymers are dictated by the interplay of multiscale structural features, including intrachain dihedrals, interchain π-πstacking, 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). 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.
UR - http://www.scopus.com/inward/record.url?scp=85105032975&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85105032975&partnerID=8YFLogxK
U2 - 10.1021/acs.macromol.1c00302
DO - 10.1021/acs.macromol.1c00302
M3 - Article
AN - SCOPUS:85105032975
SN - 0024-9297
VL - 54
SP - 3780
EP - 3789
JO - Macromolecules
JF - Macromolecules
IS - 8
ER -