Quantifying the influence of dispersion interactions on the elastic properties of crystalline cellulose
2021 (English) In: Cellulose, ISSN 0969-0239, E-ISSN 1572-882X, Vol. 28, no 17, p. 10777-10786Article in journal (Refereed) Published
Abstract [en]
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.
Place, publisher, year, edition, pages Springer Nature , 2021. Vol. 28, no 17, p. 10777-10786
Keywords [en]
Crystalline cellulose, Density functional theory, Dispersion interaction, Cellulose, Dispersions, Cellulose Iα, Crystals structures, Density-functional theory calculations, Density-functional-theory, Dispersion-corrected density functional, Elastic properties, Elastic tensors, Macromolecular chain, Chains, Computation, Crystals, Elastomers, Stiffness, Structures
National Category
Physical Chemistry
Identifiers URN: urn:nbn:se:kth:diva-312312 DOI: 10.1007/s10570-021-04210-0 ISI: 000705765300002 Scopus ID: 2-s2.0-85116689899 OAI: oai:DiVA.org:kth-312312 DiVA, id: diva2:1660236
Note QC 20220523
2022-05-232022-05-232022-06-25 Bibliographically approved