Computational Microscopy of PEDOT:PSS/Cellulose Composite Paper

Abstract

Organic composite cellulose/conducting polymer materials have recently demonstrated their potential for energy storage applications. Here, we report a computational morphological study of CNF-PEDOT paper, which is composed of cellulose nanofibers (CNFs), and conducting polymer poly(3,4-ethylenedioxythiophene) blended with poly(styrenesulfonate) (PEDOT:PSS). With use of coarse-grained MARTINI molecular dynamics simulations, we study the aggregation of PEDOT:PSS on the cellulose surface, exploring different initial conditions for the self-assembly. The orientation of PEDOT chains with respect to the cellulose surface was studied, and the diffraction patterns were simulated. Finally, available experimental data were discussed and compared with calculated morphological models.