Molecular simulation of structures and mechanical properties of nanocomposite networks consisting of disk-shaped particles and polymers.

We study the structures and the mechanical properties of nanocomposite networks consisting of disk-shaped particles and polymers by a coarse-grained molecular dynamics simulation. The disk-shaped particles and the polymers form tightly cross-linked network structures by the polymer adsorption on the disk-shaped particles and show high mechanical strength. We confirm the significance of the high polymerization degree for the large fracture elongations. Under the uniaxial elongation, at low elongation ratios, the networks maintain the cross-linked structures and indicate the sharp increase of the stress with the elongation. At large elongation ratios, the number of bridge chains decreases by the peeling of the adsorbed polymers from the disk-shaped particles. The decline of the bridge chains suppresses the increment of the stress. The orientation of the disk-shaped particles saturates prior to that of the polymers because of the slow orientation of the non-bridge chains. These results are consistent with reported experimental results.