Molecular dynamics investigation of the mechanical properties and fracture behaviour of hydroxyl-functionalised carbon and silicon carbide nanotubes-reinforced polymer nanocomposites

The tensile properties and fracture mechanism of hydroxyl-functionalized silicon carbide nanotubes (O-fSiCNTs) inserted into polymer matrices are explored and the outcomes are compared to results for the hydroxyl-functionalized carbon nanotubes (O-fCNTs) incorporated in similar matrices. The molecular dynamics (MD) method is used and the simulations are based on the notion of representative volume elements (RVEs). The incorporation of chemisorbed nanotubes in polymers has a profound effect on the enhancement of their mechanical properties. The O-fSiCNTs inside the polyethylene (PE) and polypropylene (PP) (O-fSiCNTs/PE and O-fSiCNTs/PP) possess lower Young’s modulus, maximum stress, and strain energy as compared to the O-fCNTs/PE and O-fCNTs/PP. The zigzag O-fSiCNTs/polymer experiences lower bearable maximum strains in response to imposed loads in comparison with the O-fCNTs/polymer which is opposite to what occurs in the armchair O-fSiCNTs and O-fCNTs/polymer. The more the functionalization degree is, the weaker the structure is and its stiffness, tensile strength, tolerable strain before fracture, and ability to absorption of internal energy decline. Not only are the zigzag O-fSiCNTs/polymer stiffer than the armchair O-fSiCNTs/polymer in every percent of functionalization, but also as compared to the armchair ones, they show a lower decrease in the variation of Young’s modulus with increasing the functionalization percentage.