Considering the significant role of interfacial characteristics on the mechanical properties of polymer matrix nanocomposites (PMNCs), the main challenge is how to strengthen the interface region. In this talk, I will present two case studies where MD simulation enables us to explore the role of nanofiller surface treatment on the overall mechanical behavior of PMNCs. In the first case study on the polylactic acid (PLA)/graphene systems, I am going to show how the presence of PLA grafted chains and small functional groups such as -OH, -COOH, -NH2, and -CH3 molecules can significantly improve the interfacial interactions and consequently, shear strength of these nanocomposites. The second case study relates to the PLA matrices infused with boron-nitride nanosheets (BNNSs). Herein, the contributory impacts of pristine and surface-treated BNNSs on the crack propagation and, thus, fracture toughness of PLA are examined through MD simulations. The present findings could give a deeper insight into obtaining more efficacious designs for tailoring mechanical properties of PMNCs.
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