Morphology of conducting polymer blends at the interface of conducting and insulating phases: insight from PEDOT:PSS atomistic simulations.

ABSTRACT: Having phase-separated conductive and less-conductive domains is a common morphology in semiconducting polymer blends as it exists in the case of PEDOT:PSS, which is a representative example with a wide range of applications. In this paper, we constructed atomistic models for the interface between the PEDOT-rich (conductive) grains and the PSS-rich (less-conductive) phase through molecular dynamics simulations. Our models are obtained from experimentally relevant compositions, based on precise force field parameters, and through a robust relaxation procedure. We show that both PEDOT-rich and PSS-rich phases consist of PEDOT lamellae embedded in PSS chains. The size of these lamellae depends on the PEDOT concentration in each phase and our model predictions are in quantitative agreement wit

SUBMITTER: Makki H 

PROVIDER: S-EPMC9632246 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature