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Quantifying the influence of dispersion interactions on the elastic properties of crystalline cellulose |
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| Authors: | Chen Pan Nishiyama Yoshiharu Wohlert Jakob |
| Institution: | 1.Beijing Engineering Research Centre of Cellulose and Its Derivatives, School of Materials Science and Engineering, Beijing Institute of Technology, Beijing, 100081, People’s Republic of China ;2.Universite Grenoble Alpes, CNRS, CERMAV, 38000, Grenoble, France ;3.Department of Fibre and Polymer Technology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, 10044, Stockholm, Sweden ;4.Wallenberg Wood Science Center, KTH Royal Institute of Technology, 10044, Stockholm, Sweden ; |
| 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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