TY - JOUR
T1 - Quantifying the influence of dispersion interactions on the elastic properties of crystalline cellulose
AU - Chen, Pan
AU - Nishiyama, Yoshiharu
AU - Wohlert, Jakob
N1 - Publisher Copyright:
© 2021, The Author(s), under exclusive licence to Springer Nature B.V.
PY - 2021/11
Y1 - 2021/11
N2 - 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.
AB - 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.
KW - Crystalline cellulose
KW - Density functional theory
KW - Dispersion interaction
UR - https://www.scopus.com/pages/publications/85116689899
U2 - 10.1007/s10570-021-04210-0
DO - 10.1007/s10570-021-04210-0
M3 - Article
AN - SCOPUS:85116689899
SN - 0969-0239
VL - 28
SP - 10777
EP - 10786
JO - Cellulose
JF - Cellulose
IS - 17
ER -