Intrinsic kink deformation in nanocellulose

YZ Hou and ZZ He and YB Zhu and HA Wu, CARBOHYDRATE POLYMERS, 273, 118578 (2021).

DOI: 10.1016/j.carbpol.2021.118578

Sharp bends can be widely observed in isolated cellulose nanofibrils (CNFs) after mechanical treatment, referred to as kink dislocations that are previously found in wood cell walls under compression. The non- Gaussian distribution of kink angle implies some inherent deformation behaviors of cellulose nanocrystals (CNCs) hidden in the formation of kink dislocations in CNFs. We herein perform molecular dynamics simulations to investigate the kink deformation of nanocellulose. It is interesting to find an intrinsic deformation mode of I beta CNCs under uniaxial compression, in which the metastable structure of kinked CNCs turns out to be the triclinic I alpha phase with twin boundaries originated from interlayer dislocation-induced allomorphic transition. An intrinsic kink angle (-60 degrees) is defined based on geometric traits of stable kinked CNCs. Moreover, the weakened intrachain hydrogen bonds in twin boundaries lead to exposed glycosidic bonds and damaged hydrogen-bonding networks, which would act as the origin of kink defects in nanocellulose.

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