A Molecular Dynamics Study of Mechanical and Conformational Properties of Conjugated Polymer Thin Films
Yang Wang,
Zhaofan Li,
Kangmin Niu
et al.
Abstract:Understanding and predicting the mechanical and conformational properties of conjugated polymer (CP) thin films are a central focus in flexible electronic device research. Employing molecular dynamics simulations with an architecture-transferable chemistry-specific coarse-grained (CG) model of poly(3alkylthiophene)s (P3ATs), developed by using an energy renormalization approach, we investigate the mechanical and conformational behavior of P3AT thin films during deformation. The density profiles and measures of… Show more
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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