Probing conformational properties of conjugated polymers in dilute solutions under variable solvent quality via coarse‐grained modeling
Zhaofan Li,
Yang Wang,
Guorong Ma
et al.
Abstract:Conjugated polymers (CPs), characterized by rigid conjugation backbones and flexible peripheral side chains, hold significant promise in various organic optoelectronic applications. In this study, we employ coarse‐grained molecular dynamics (CG‐MD) simulations to investigate the intricate interplay of solvent quality, temperature, and chain architecture (e.g., side‐chain length and molecular mass) on the conformational behaviors of CPs in dilute solutions. Our research uncovers distinctive conformational behav… Show more
Conjugated polymers (CPs) are solution-processible for various electronic applications, where solution aggregation and dynamics could impact the morphology in the solid state. Various solvents and solvent mixtures have been used...
A modeling-driven materials-by-design framework is provided to explore the multifunctional performance of conjugated polymers (CPs), offering new insights for the design and development of advanced CP-based materials and devices.
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