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  • 1.
    Djahed, Cyrus
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Berglund, Lars A.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Wohlert, Jakob
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Molecular scale deformation mechanisms in cellulose crystals (I and II) by molecular dynamics - synergy between covalent and hydrogen bondsManuscript (preprint) (Other academic)
  • 2.
    Djahedi, Cyrus
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Biocomposites. Wallenberg Wood Science Center.
    Deformation of cellulose allomorphs studied by molecular dynamics2015Licentiate thesis, comprehensive summary (Other academic)
    Abstract [en]

    Cellulose-based materials draw their good mechanical properties from the cellu-lose crystal. Improved understanding of crystal properties could lead to a wider range of applications for cellulose-based materials, Cellulose crystals show high axial Youngs modulus. Cellulose can attain several allomorphic forms which show unique structural arrangements in terms of both intra-molecular and inter-molecular bonding, as well as unit cell parameters and chain packing. Although several studies have confirmed that mechanical tensile properties of cellulose differ between different allomorphic forms, few reports have investigated the deformation mechanisms explaining the differences.In the first part of this thesis, the tensile elastic Youngs modulus of cellulose allo-morphs Iβ, II and III I were calculated under uniform conditions using Molecular Dynamics simulation techniques. As expected, a difference in modulus valuesc ould be observed, and the cooperative nature of energy contributions to crys-tal modulus is apparent. The allomorphs also show large differences in terms of how contributions to elastic energy are distributed between covalent bonds,angles, dihedrals, electrostatic forces, dispersion and steric forces.In the second part of this thesis, the cellulose Iβ and II allomorphs were sub-jected to a more detailed structural study. The purpose was to clarify how the deformation of the central glucosidic linkage between the monomer units depends on the hydrogen-bonding structures. This was carried out by studying simulated vibrational spectra and local deformations in the crystals.The results presented in this thesis confirm the differences in the tensile elastic properties of these cellulose allomorphs. These differences can in part be explained by the different intra-molecular hydrogen bonding patterns between allomorphs. Deformation mechanisms are discussed. The results are in supportof the so called ”leverage effect” proposed in the literature. The present analysis shows significant differences in details of deformation mechanisms compared with previous simpler analyses.

  • 3. Djahedi, Cyrus
    et al.
    Bergenstrahle-Wohlert, Malin
    Berglund, Lars A.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Wohlert, Jakob
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Role of hydrogen bonding in cellulose deformation: the leverage effect analyzed by molecular modeling2016In: Cellulose (London), ISSN 0969-0239, E-ISSN 1572-882X, Vol. 23, no 4, 2315-2323 p.Article in journal (Refereed)
  • 4.
    Djahedi, Cyrus
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Berglund, Lars A.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Wohlert, Jakob
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Molecular deformation mechanisms in cellulose allomorphs and the role of hydrogen bondsManuscript (preprint) (Other academic)
  • 5.
    Djahedi, Cyrus
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Berglund, Lars
    KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Wohlert, Jakob
    KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Molecular deformation mechanisms in cellulose allomorphs and the role of hydrogen bonds2015In: Carbohydrate Polymers, ISSN 0144-8617, E-ISSN 1879-1344, Vol. 130, 175-182 p.Article in journal (Refereed)
    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.

1 - 5 of 5
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