Nanocellulose reinforced polymer composites: Computational analysis of structure-mechanical properties relationships

Structure-mechanical properties relationships of nanocellulose reinforced polymer composites are studied in computational experiments. A code for the generation of 3D unit cell finite element models of nanocellulose reinforced polymers with “snake”-shaped nanocellulose fibrils is developed. The code allows the generation of pre-defined nanocomposites structures, with varied angles between nanocellulose snakes segments and hydrogen bonds between nanocellulose fibrils. In a series of computational studies, it is demonstrated that the nanocellulose reinforcement leads to higher stiffness of the matrix polymer, but makes it more brittle.