Molecular design and structural optimization of nanocellulose-based films fabricated via regioselective functionalization for flexible electronics

Dias, Otávio Augusto Titton; Konar, Samir K.; Pakharenko, Viktoriya; Graziano, Antimo; Leão, Alcides Lopes; Tjong, Jimi; Jaffer, Shaffiq A.; Cui, Teng; Filleter, Tobin; Sain, Mohini

doi:10.1016/j.cej.2022.135950

Cited by 4 publications

(1 citation statement)

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“…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 ]. The upcoming applications make it essential to gain a fundamental understanding of the mechanical properties of CNCs.…”

Section: Introductionmentioning

confidence: 99%

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

Zhang

Chen

et al. 2022

Nanomaterials

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Cellulose nanocrystals (CNCs) have received a significant amount of attention due to their excellent physiochemical properties. Herein, based on bioinspired layered materials with excellent mechanical properties, a CNCs-graphene layered structure with covalent linkages (C-C bond) is constructed. The mechanical properties are systematically studied by molecular dynamics (MD) simulations in terms of the effects of temperature, strain rate and the covalent bond content. Compared to pristine CNCs, the mechanical performance of the CNCs-graphene layered structure has significantly improved. The elastic modulus of the layered structure decreases with the increase of temperature and increases with the increase of strain rate and covalent bond coverage. The results show that the covalent bonding and van der Waals force interactions at the interfaces play an important role in the interfacial adhesion and load transfer capacity of composite materials. These findings can be useful in further modeling of other graphene-based polymers at the atomic scale, which will be critical for their potential applications as functional materials.

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