Molecular deformation mechanisms in cellulose allomorphs and the role of hydrogen bonds
2015 (English)In: Carbohydrate Polymers, ISSN 0144-8617, E-ISSN 1879-1344, Vol. 130, 175-182 p.Article in journal (Refereed) Published
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.
IdentifiersURN: urn:nbn:se:kth:diva-171244DOI: 10.1016/j.carbpol.2015.04.073ISI: 000357244900021PubMedID: 26076614ScopusID: 2-s2.0-84930938479OAI: oai:DiVA.org:kth-171244DiVA: diva2:843372
QC 201507282015-07-282015-07-272015-07-28Bibliographically approved