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 Sept 2020
MoE publication typeA4 Article in a conference publication
EventProgress in Paper Physics Seminar, PPPS 2020 - Jyväskylä, Finland
Duration: 1 Sept 20203 Sept 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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