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Quantifying the influence of dispersion interactions on the elastic properties of crystalline cellulose
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Biocomposites.ORCID iD: 0000-0001-6732-2571
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-312312DOI: 10.1007/s10570-021-04210-0ISI: 000705765300002Scopus ID: 2-s2.0-85116689899OAI: oai:DiVA.org:kth-312312DiVA, id: diva2:1660236
Note

QC 20220523

Available from: 2022-05-23 Created: 2022-05-23 Last updated: 2022-06-25Bibliographically approved

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Wohlert, Jakob

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