Network formation and mechanical stretching of nanocomposite fabricated by crosslinking reaction of polymer-grafted nanoparticles

Using the molecular dynamics simulation method, we study the formation of cross-linked network material through the chains end-group reaction of grafted nanoparticles. In this work, we emphasize that a reaction-limited process is more preferential to fabricate a crosslinked network structure with relatively homogeneous crosslinking points. Besides, we find the length of grafted chains is crucial for regulating the distribution of crosslinking points and the mechanical properties in such kind of composite material. Particularly, we propose a method by defining the heterogeneity parameter to quantify the inhomogeneous distribution of the crosslinking points in the composite. Our simulation study provides theoretical support for the development and application of requirement cross-linked grafted nanocomposites.