Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model.

ABSTRACT: In organic polymeric materials with mixed ionic and electronic conduction (OMIEC), the excess charge in doped polymers is very mobile and the dynamics of the polymer chain cannot be accurately described with a model including only fixed point charges. Ions and polymer are comparatively slower and a methodology to capture the correlated motions of excess charge and ions is currently unavailable. Considering a prototypical interface encountered in this type of materials, we constructed a scheme based on the combination of MD and QM/MM to evaluate the classical dynamics of polymer, water and ions, while allowing the excess charge of the polymer chains to rearrange following the external electrostatic potential. We find that the location of the excess charge varies substantially between chains

SUBMITTER: Landi A 

PROVIDER: S-EPMC10286221 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature