Graphene (Gr) and graphene oxide (GrO) have been used as carbon based nanofillers in the preparation of conducting polymer (CP) nanocomposites with improved mechanical, optical, thermal, and electronic properties which have potential for wearable electronics, supercapacitor and sensor applications. Molecular dynamic (MD) simulations are an important implementation to support experimental studies on polymer-graphene nanocomposites due to their unique hierarchy micro-structures that require all atom simulations to understand detailed structural properties at the interface.<br/>In this study, major forerunners of CP family such PEDOT:PSS was employed to as matrices to cover a wide range of possible interactions between polymer and Gr/GrO. The interactions between CPs and Gr/GrO for different hybrid systems were determined using MD simulations by the means of interaction energies and radial distribution functions (RDF) for equilibrium structures. The substrate effect and self-organisation of the CPs on the Gr/GrO surface were evaluated by considering variation of the CPs by concentration profile with the separation from the surface. In addition, CP-Gr/GrO charge transfer, mixing energies, self-organization and self-alignments, packing and layering behaviours of chains on graphene surface, order parameters, distribution and correlation functions were evaluated using MD simulations and density functional theory (DFT) methods to elucidate possible future use of these nanocomposites as advanced electronic materials.

Self organization of conducting polymers on graphene and graphene oxide surfaces

ACS Fall 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.