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.

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