Strategies for the Development of Conjugated Polymer Molecular Dynamics Force Fields Validated with Neutron and X-ray Scattering.

ABSTRACT: Conjugated polymers (CPs) enable a wide range of lightweight, lower cost, and flexible organic electronic devices, but a thorough understanding of relationships between molecular structure and dynamics and electronic performance is critical for improved device efficiencies and for new technologies. Molecular dynamics (MD) simulations offer in silico insight into this relationship, but their accuracy relies on the approach used to develop the model's parameters or force field (FF). In this Perspective, we first review current FFs for CPs and find that most of the models implement an arduous reparameterization of inter-ring torsion potentials and partial charges of classical FFs. However, there are few FFs outside of simple CP molecules, e.g., polythiophenes, that have been developed

SUBMITTER: Wolf CM 

PROVIDER: S-EPMC9954299 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature