Twisting in the hierarchical fibre structure and its effects on bound water

Antti Paajanen (Corresponding author), Sara Ceccherini, Thaddeus Maloney, Jukka Ketoja

    Research output: Chapter in Book/Report/Conference proceedingConference article in proceedingsScientificpeer-review


    We have used molecular simulations to investigate the structure of a cellulose microfibril bundle, and evaluated the model against experimental evidence, including thermoporosimetry on the bound water of the fibre wall. Our simulations predict the spontaneous formation of a twisted ribbon-like bundle, the structure of which is in agreement with several experimental indicators. Specifically, the amount of freezing and non-freezing bound water are observed to correspond with molecular water layers surrounding the fibrils.
    Original languageEnglish
    Title of host publicationProgress in Paper Physics Seminar
    Subtitle of host publicationAbstract book of the PPPS2020 seminar
    EditorsJarmo Kouko, Jani Lehto, Tero Tuovinen
    PublisherVTT Technical Research Centre of Finland
    ISBN (Electronic)978-951-38-8736-0
    ISBN (Print)978-951-38-8738-4
    Publication statusPublished - 1 Sep 2020
    MoE publication typeA4 Article in a conference publication
    EventProgress in Paper Physics Seminar, PPPS 2020 - Jyväskylä, Finland
    Duration: 1 Sep 20203 Sep 2020

    Publication series

    SeriesVTT Technology


    SeminarProgress in Paper Physics Seminar, PPPS 2020
    Abbreviated titlePPPS2020


    • microfibril
    • macrofibril
    • fibre
    • twist
    • bound water
    • molecular dynamics

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