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

Abstract

Structure-mechanical properties relationships of nanocellulose reinforced polymer composites are studied in computational experiments. A code for the automatic 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.

Application of metric entropy to determine properties of structural materials

“…Referring to examples, the experimental methods of composite mechanics have been presented in the report [1] , the mechanical properties of composites and the methods of damage assessment have been presented included in the report [2] . Computational analysis of the relationships between the structure and mechanical properties of the composite are discussed in [3] . The methods which allow to improve the desired properties of the composite are described in [4] .…”

Preparation and properties of carboxylated cellulose nanofibers/monomer casting nylon composites

“…Nanocellulose mainly enhances the relevant properties of composite materials by forming hydrogen bonds and networks, chain entanglement, and promoting crystallization. [13,14] The high crystallinity CNF can act as a nucleation agent when evenly dispersed in the matrix, limiting the movement of the polymer matrix chain, providing nucleation sites to promote crystallization, [15] and increasing the crystallinity of the composite, thus improving the mechanical properties and thermal stability of the composites. The slender CNF can improve the impact resistance and toughness of the composite material by tangling with the polymer chain and forming a stable 3-dimensional mesh structure.…”

Molecular Dynamics Simulations of the Mechanical Properties of Cellulose Nanocrystals—Graphene Layered Nanocomposites

“…Cellulose nanocrystals (CNCs) show exceptional mechanical properties, biodegradability and environmental friendliness [ 1 , 2 , 3 ]. The typical CNCs with lengths of 50–4000 nm and widths of 3–20 nm are extracted using sulfuric acid hydrolysis from natural cellulose microfibrils (e.g., trees, plants, cotton, agricultural waste) [ 4 , 5 , 6 , 7 ]. CNCs have been used in the development of network composites and as reinforced fillers in polymer composites [ 8 , 9 , 10 , 11 ].…”