Anisotropy of the elastic properties of crystalline cellulose Iβ from first principles density functional theory with Van der Waals interactions

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Tensile strength of Iβ crystalline cellulose predicted by molecular dynamics simulation (2014, methodology): “We observe that the axial modulus (i.e. in the z-direction) is 107.8 GPa; this is consistent with values reported in previous experimental studies, which fall in the range of 105–220 GPa (Sturcová et al. 2005; Rusli and Eichhorn 2008; Diddens et al. 2008; Iwamoto et al. 2009; Dri et al. 2013).”
Nanocellulose in biomedicine: Current status and future prospect (2014, methodology): “performed the atomic structure model of cellulose in tandem with quantum mechanics to compute the Young’s modulus of crystalline cellulose, which predicted the modulus of crystalline cellulose as high as 206 GPa (similar to steel) [16].”
A comparative molecular dynamics study of crystalline, paracrystalline and amorphous states of cellulose (2014, background): “The anisotropy of the elastic properties of crystalline cellulose Ib from first principles density functional theory with dispersion correction was reported in (Dri et al. 2013).”