Molecular dynamics simulation on interfacial mechanical properties of polymer nanocomposites with wrinkled graphene

Interfacial mechanical properties between nanofiller and matrix in various nanocomposites are extremely important for the load transfer capability between the nanofiller and the matrix. In this study, molecular dynamics (MD) simulations were carried out to investigate the interfacial mechanical properties of polyethylene (PE) and poly (methyl methacrylate) (PMMA) polymer nanocomposites reinforced by graphene. The influences of graphene wrinkles, matrix type, polymer chain length, and pull-out velocity of graphene sheet (GR) on the interfacial mechanical properties were systematically explored. The results show that compared with a flat GR, a wrinkled GR can effectively enhance the interfacial mechanical properties. The pull-out velocity of wrinkled GR has a great impact on the interfacial mechanical properties of both the GR/PE and GR/PMMA nanocomposites. The influence of the polymer molecule chain length on the interfacial mechanical properties is small in the GR/PE system, but very significant in the GR/PMMA system. (C) 2015 Elsevier B.V. All rights reserved.