Coarse-Grained Model for Prediction of Hole Mobility in Polyethylene.

ABSTRACT: Electrical conductivity measurements of polyethylene indicate that the semicrystalline structure and morphology influence the conductivity. To include this effect in atomistic charge transport simulations, models that explicitly or implicitly take morphology into account are required. In the literature, charge transport simulations of amorphous polyethylene have been successfully performed using short oligomers to represent the polymer. However, a more realistic representation of the polymer structure is desired, requiring the development of fast and efficient charge transport algorithms that can handle large molecular systems through coarse-graining. Here, such a model for charge transport simulations in polyethylene is presented. Quantum chemistry calculations were used to define six seg

SUBMITTER: Unge M 

PROVIDER: S-EPMC10653082 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature