Computational modeling of graphene-ethyl cellulose printed ink: a reactive molecular dynamic study

Recent work on printed graphene ink has shown the importance of ethyl cellulose (EC) as a stabilizing polymer in ink formulation and a source of decomposed aromatic species that increase the conductivity of the graphene film. In this work, a reactive molecular dynamic simulation is implemented to study the decomposition of EC in the presence of a pristine graphene and a defective graphene sheet. High temperature annealing simulations revealed that the main reaction pathway of EC polymers is through the decomposition of the cellulose unit backbone into linear chain polymers containing carbon-carbon double bonds. The interactions between EC species and graphene sheets are shown to be maintained through van der Waals forces and the decomposed EC polymers were not observed to undergo chemical reactions with graphene basal-plane defect sites. The results in this paper present the first atomistic study in graphene-EC interactions and lead the way to future computational studies to optimize the electronic properties of printable graphene ink.