Mechanical properties of cellulose nanofibrils determined through atomistic molecular dynamics simulations

S. Paavilainen, J.L. McWhirter, T. Róg, J. Järvinen, I. Vattulainen, Jukka Ketoja (Corresponding Author)

    Research output: Contribution to journalArticleScientificpeer-review

    27 Citations (Scopus)


    We have carried out atomistic molecular dynamics simulations to study the mechanical properties of cellulose nanofibrils in water and ethanol. The studied elementary fibrils consisted of regions having 34 or 36 cellulose chains whose cross-sectional diameter across the fibril was roughly 3.4 nm. The models used in simulations included both crystalline and non-crystalline regions, where the latter were designed to describe the essentials parts of amorphous cellulose nanofibrils. We examined different numbers of connecting chains between the crystallites, and found out that the elastic constants, inelastic deformations, and strength of the fibril depend on this number. For example, the elastic modulus for the whole fibril can be estimated to increase by 4 GPa for each additional connecting chain.
    Original languageEnglish
    Pages (from-to)282-286
    Number of pages4
    JournalNordic Pulp and Paper Research Journal
    Issue number2
    Publication statusPublished - 2012
    MoE publication typeA1 Journal article-refereed


    • Amorphous
    • cellulose
    • molecular dynamics
    • nanofibril
    • simulation
    • strain
    • stress


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