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Dispersion and electrostatic interactions both contribute significantly to the tight assembly of macromolecular chains within crystalline polysaccharides. Using dispersion-corrected density functional theory (DFT) calculation, we estimated the elastic tensor of the four crystalline cellulose allomorphs whose crystal structures that are hitherto available, namely, cellulose Ia, Ib, II, III I . Comparison between calculations with and without dispersion correction allows quantification of the exact contribution of dispersion to stiffness at molecular level.

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Quantifying the influence of dispersion interactions on the elastic properties of crystalline cellulose

Pan

Nishiyama

Wohlert

2021

Cellulose

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Quantifying the influence of dispersion interactions on the elastic properties of crystalline cellulose

Quantifying the influence of dispersion interactions on the elastic properties of crystalline cellulose

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