A molecular dynamics simulation study on mechanical properties of nanocellulose-graphene layered composites

Abstract Inspired by bioinspired layered materials with excellent mechanical and chemical property due to their interface cohesive force, a nanocellulose-graphene layered structure with covalent linkaged (C-C bond) is constructed. The mechanical properties are systematically studied by molecular dynamics (MD) simulations in terms of the effects of temperature, strain rate and the covalent bond contents. The elastic modulus and tensile strength of layered nanocomposites are sensitive to temperature and much higher than these of the pristine nanocellulose at the same temperatures. They also increase significantly with the increase of strain rate and covalent bond coverage. The results showed significant improvements in the mechanical properties by addition of grapheme layers due to the covalent bonding interactions and Van der Waals force interactions at the interfaces. These findings can be useful in further modelling of other graphene-based polymers at the atomistic scales, which are critical for their potential applications as functional materials.