Abstract
Cellulose nanocrystals (CNCs) is a promising biodegradable nanomaterial with outstanding physical, chemical, and mechanical properties for many applications. Although aligned CNCs can self-assemble into bundles, their mechanical performance is reduced by interfacial strength between CNCs and a twisted structure. In this paper, we employ developed coarse-grained (CG) molecular dynamic (MD) simulations to investigate the influence of twist and interface energy on the tensile performance of CNC bundles. CNC bundles of different sizes (number of particles) are tested to also include the effect of size on mechanical performance. The effect of interfacial energy and twist on the mechanical performance shows that elastic modulus, strength, and toughness are more sensitive to twisted angle than interfacial energy. In addition, the effect of size on the bundle and twist on their mechanical performance revealed that both size and twist have a significant effect on the results and can reduce the strength and elastic modulus by 75% as a results of covalent bond dissociation. In addition, a comparison of the broken regions for different values of twist shows that by increasing the twist angle the crack propagates in multiple locations with a twisted shape.
Highlights
Cellulose is an abundant green polymer on earth mostly found in plant cell walls
We employed CG modeling in the framework of molecular dynamic (MD) simulations to evaluate the effect of twist, interfacial energy, and size of Cellulose nanocrystals (CNCs) bundles on their mechanical performance
The effect of interfacial energy and twist on the mechanical performance (Section 3.1) shows that elastic modulus, strength, and toughness are more sensitive to twisted angle than interfacial energy
Summary
Cellulose nanocrystals (CNCs) are crystalline structures that are formed by the stacking of many cellulose chains through hydrogen bonding [1]. They have gained significant attention in recent years due to their outstanding physical, mechanical, and chemical properties such as high aspect ratio, high strength, high stiffness, and active surface for surface functionalization [1,2,3,4]. Studies have shown that twisting of fibers can affect the interaction between fibers and reduce the overall performance of the bundle [6] This is important for CNCs as many studies have shown that CNCs can twist [7,8,9]
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