Modeling-driven materials by design for conjugated polymers: insights into optoelectronic, conformational, and thermomechanical properties.

Conjugated polymers (CPs) have emerged as pivotal functional materials in the realm of flexible electronics and optoelectronic devices due to their unique blend of mechanical flexibility, solution processability, and tunable optoelectronic properties. This review synthesizes the latest molecular simulation-driven insights obtained from various multiscale modeling techniques, including quantum mechanics (QM), all-atomistic (AA) molecular dynamics (MD), coarse-grained (CG) modeling, and machine learning (ML), to elucidate the optoelectronic, structural, and thermomechanical properties of CPs. By integrating findings from our recent computational work with key experimental studies, we highlight the molecular mechanisms influencing the multifunctional performance of CPs. This comprehensive understanding aims to guide future research directions and applications in the modeling assisted design of high-performance CP-based materials and devices.