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Atomistic modelling of cellulose has widely been investigated for years using molecular dynamics simulations. In this paper, we model I crystalline cellulose as well as develop a model including dislocations in between the crystal regions. The model including dislocations shows a tensile modulus of 109 GPa, 25% lower than that of the fully crystalline model (146 GPa). The change in dihedral angle preferences is analysed, and its effect on hydrogen bonding pattern is assessed. How presence of hydrogen bonds contributes to elastic properties of cellulose nano-fibrils is shown. Effect of water on the elastic modulus of fibrils is also investigated. Moreover, an illustration is given of how the tensile behaviour of fibrils is controlled by a synergy between the geometry changes occurring at the glycosidic linkage, reflected by specific torsional and glycosidic angles. These findings can be useful in further modelling of cellulosic fibrils at the atomistic and coarse-grained scales.
Khodayari, A., van Vuure, A., Seveno, D., & Hirn, U. (2020). Tensile behaviour of dislocated/crystalline cellulose fibrils at the nano scale. Carbohydrate Polymers, 235, 115946. https://doi.org/10.1016/j.carbpol.2020.115946