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Molecular deformation mechanisms in cellulose allomorphs and the role of hydrogen bonds
KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.ORCID iD: 0000-0002-0889-5940
KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.ORCID iD: 0000-0001-5818-2378
KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.ORCID iD: 0000-0001-6732-2571
2015 (English)In: Carbohydrate Polymers, ISSN 0144-8617, E-ISSN 1879-1344, Vol. 130, 175-182 p.Article in journal (Refereed) Published
Abstract [en]

Differences in tensile properties between cellulose crystal allomorphs cannot be rationalized by simply counting hydrogen bonds. From molecular dynamics computer simulations the cooperative nature of energy contributions to axial cellulose crystal modulus becomes apparent. Using a decomposition of inter and intrarnolecular forces as a function of tensile strain, the three allomorphs show dramatic differences in terms of how the contributions to elastic energy are distributed between covalent bonds, angles, dihedrals, electrostatic forces, dispersion and steric forces.

Place, publisher, year, edition, pages
2015. Vol. 130, 175-182 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-171244DOI: 10.1016/j.carbpol.2015.04.073ISI: 000357244900021PubMedID: 26076614Scopus ID: 2-s2.0-84930938479OAI: oai:DiVA.org:kth-171244DiVA: diva2:843372
Note

QC 20150728

Available from: 2015-07-28 Created: 2015-07-27 Last updated: 2017-12-04Bibliographically approved

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Djahedi, CyrusBerglund, LarsWohlert, Jakob

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