Abstract
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.
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Acknowledgments
P.C. thanks the Beijing Natural Science Foundation (2204096) and Beijing Institute of Technology Research Fund for Young Scholars. Partial computational resources were provided by the Swedish National Infrastructure for Computing (SNIC) at the PDC Center for High Performance Computing, KTH Royal Institute of Technology, partially funded by the Swedish Research Council through grant agreement no. 2018-05973.
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Chen, P., Nishiyama, Y. & Wohlert, J. Quantifying the influence of dispersion interactions on the elastic properties of crystalline cellulose. Cellulose 28, 10777–10786 (2021). https://doi.org/10.1007/s10570-021-04210-0
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DOI: https://doi.org/10.1007/s10570-021-04210-0