Atomistic and mesoscale interface simulation of graphite nanosheet/AgCl/polypyrrole composite

Interfaces of graphite nanosheet/AgCl/Polypyrrole (NanoG/AgCl/PPy) composite have been researched by atomistic and mesoscale simulations. The results showed that the three-component nanocomposites were formed on the basis of van der Waals interfacial interactions between two components (except between NanoG and AgCl). PPy played a key role of adhesive, which combine with NanoG and AgCl separately through strong advantaged interfaces. So the three-components could form nanocomposite as a whole in mesoscale. Quantitative analysis of density and potential distributions of NanoG/AgCl/PPy composites showed that they had proper potential interfaces and uniform distribution. The NanoG well dispersed in PPy matrix, and the matrix was decorated by core–shell nanoparticles with AgCl as the core and PPy as the conducting shell.