Estimation of the Elastic Modulus of Cellulose Crystal by Molecular Mechanics Simulation

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Tensile strength of Iβ crystalline cellulose predicted by molecular dynamics simulation (2014, methodology): “The previously-reported values using MM are 111–156 GPa in the z-direction (Neyertz et al. 2000; Tanaka and Iwata 2006; Eichhorn and Davies 2006; Wu et al. 2013) and 7–47 GPa in the transverse directions (Eichhorn and Davies 2006; Wu et al.”
On the use of nanocellulose as reinforcement in polymer matrix composites (2014, methodology): “Although it is challenging to determine the true modulus and strength of cellulose crystals [12], theoretical calculations and numerical simulations were used to estimate the axial modulus of a cellulose crystal to be approximately 58–180 GPa [42–49].”