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Quantifying the influence of dispersion interactions on the elastic properties of crystalline cellulose
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Quantifying the influence of dispersion interactions on the elastic properties of crystalline cellulose
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Journal Article
Quantifying the influence of dispersion interactions on the elastic properties of crystalline cellulose
2021
Overview
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 Iα, Iβ, II, IIII. Comparison between calculations with and without dispersion correction allows quantification of the exact contribution of dispersion to stiffness at molecular level.
Publisher
Springer Nature B.V
